2617 lines
186 KiB
Plaintext
2617 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000155 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 5.185307 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 4.3463700886
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------------------
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Nuclear repulsion energy = 0.2300770481
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.154 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 | -0.8714858351 | -0.4464701442 | 1.000000 |
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| 2 | -0.9068659630 | -0.4250279273 | 0.045424 |
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| 3 | -0.9351815202 | -0.4569941594 | 0.059230 |
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| 4 | -0.9698067609 | -0.5149303050 | 0.053827 |
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| 5 | -0.9913328606 | -0.5646188549 | 0.033816 |
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| 6 | -0.9989147251 | -0.5932934854 | 0.017204 |
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| 7 | -1.0008829147 | -0.6074914245 | 0.008039 |
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| 8 | -1.0013312280 | -0.6142150864 | 0.003652 |
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| 9 | -1.0014281343 | -0.6173543501 | 0.001647 |
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| 10 | -1.0014486464 | -0.6188100675 | 0.000743 |
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| 11 | -1.0014529513 | -0.6194820981 | 0.000336 |
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| 12 | -1.0014538517 | -0.6197913640 | 0.000152 |
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| 13 | -1.0014540397 | -0.6199333689 | 0.000069 |
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| 14 | -1.0014540789 | -0.6199984703 | 0.000031 |
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| 15 | -1.0014540871 | -0.6200282828 | 0.000014 |
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| 16 | -1.0014540888 | -0.6200419244 | 0.000007 |
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| 17 | -1.0014540892 | -0.6200481633 | 0.000003 |
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| 18 | -1.0014540892 | -0.6200510154 | 0.000001 |
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| 19 | -1.0014540893 | -0.6200523190 | 0.000001 |
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| 20 | -1.0014540893 | -0.6200529146 | 0.000000 |
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| 21 | -1.0014540893 | -0.6200531868 | 0.000000 |
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| 22 | -1.0014540893 | -0.6200533111 | 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: -1.4640789823 au
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One-electron a energy: -0.7320394911 au
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One-electron b energy: -0.7320394911 au
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Kinetic energy: 0.9893321923 au
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Kinetic a energy: 0.4946660961 au
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Kinetic b energy: 0.4946660961 au
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Potential energy: -2.4534111746 au
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Potential a energy: -1.2267055873 au
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Potential b energy: -1.2267055873 au
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-------------------------------------------------
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Two-electron energy: 0.2325478449 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.2325478449 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8526011560 au
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Hartree aa energy: 0.3100266556 au
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Hartree ab energy: 0.2325478449 au
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Hartree bb energy: 0.3100266556 au
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Exchange energy: -0.6200533111 au
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Exchange a energy: -0.3100266556 au
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Exchange b energy: -0.3100266556 au
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-------------------------------------------------
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Electronic energy: -1.2315311374 au
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Nuclear repulsion: 0.2300770481 au
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UHF energy: -1.0014540893 au
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-------------------------------------------------
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UHF HOMO a energy: -13.591859 eV
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UHF LUMO a energy: 1.464666 eV
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UHF HOMOa-LUMOa gap: 15.056526 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.591859 eV
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UHF LUMO b energy: 1.464666 eV
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UHF HOMOb-LUMOb gap : 15.056526 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.199577
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<S**2> (exact) : 0.000000
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<S**2> : 0.959535
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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 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000
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2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000
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3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000
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4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214
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7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -1.56536162
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.62102233
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10 -0.00227061 0.00272523 -0.14921945 -0.38289894 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.88066351
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.91197791
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13 0.00222955 -0.01585699 0.10452714 0.25708251 0.00000000
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14 0.00075569 -0.00043249 -0.02452894 0.00044471 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 -0.00100924
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17 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00104513
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19 0.00065235 -0.00061881 -0.02288321 -0.00036050 0.00000000
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20 0.00048705 -0.00297747 -0.27816608 0.01107233 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 0.00587174
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23 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00608053
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25 0.00104663 -0.00258202 -0.28208544 0.02509703 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.63126800
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.29234999
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28 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.28231163
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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 0.28271518
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.65371446
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33 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.29276790
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35 0.00090069 -0.00290752 0.06148712 0.15372405 0.00000000
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36 0.04823763 -0.73891679 0.00504405 -0.00089312 0.00000000
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37 -0.00444922 -0.02104073 -0.00979214 -0.36787050 0.00000000
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38 -0.01445554 0.77673571 0.14103107 3.05204596 0.00000000
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39 -0.00742685 -0.92542641 0.30833373 -2.05479901 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.26462345
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27403286
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42 -0.00048357 0.00414570 -0.06141915 -0.06454524 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.96381440
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.99808546
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|
45 -0.00038934 -0.01624616 0.22803004 0.23050181 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49602377
|
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.51366125
|
|
48 -0.00397560 0.00607105 -0.14690610 -0.13485875 0.00000000
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|
49 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
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|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00190441
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52 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00197212
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54 0.00019049 -0.00834534 -0.00265289 -0.02382579 0.00000000
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55 0.00013163 -0.07700707 -0.01928749 -0.32425112 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 -0.01039303
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58 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.01076259
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60 0.00143080 -0.07867705 -0.00943641 -0.33085375 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.38682635
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17914528
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63 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.17299400
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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 0.17367620
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.40058102
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|
68 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17985174
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70 -0.00029380 0.00633058 -0.09061020 -0.09348866 0.00000000
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6 7 8 9 10
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1 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
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2 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
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3 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
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4 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
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5 0.44901214 0.00000000 0.03783054 0.36033174 0.00000000
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6 0.43359450 0.00000000 -0.36033174 0.03783054 0.00000000
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7 0.00000000 -0.44386688 0.00000000 0.00000000 0.56698231
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8 -1.62102233 0.00000000 -0.13637697 -1.29897574 0.00000000
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|
9 -1.56536162 0.00000000 1.29897574 -0.13637697 0.00000000
|
|
10 0.00000000 1.58842639 0.00000000 0.00000000 -2.06243939
|
|
11 0.91197791 0.00000000 0.08277846 0.78845580 0.00000000
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12 0.88066351 0.00000000 -0.78845580 0.08277846 0.00000000
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13 0.00000000 -0.96667766 0.00000000 0.00000000 1.37865316
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|
14 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00104513 0.00000000 0.00040834 0.00388943 0.00000000
|
|
17 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
|
18 -0.00100924 0.00000000 -0.00388943 0.00040834 0.00000000
|
|
19 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
|
|
20 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00608053 0.00000000 -0.00229016 -0.02181350 0.00000000
|
|
23 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
|
24 0.00587174 0.00000000 0.02181350 -0.00229016 0.00000000
|
|
25 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
|
|
26 0.65371446 0.00000000 0.05485445 0.52248263 0.00000000
|
|
27 0.28231163 0.00000000 -0.23366133 0.02453165 0.00000000
|
|
28 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
|
|
29 0.29234999 0.00000000 0.02453165 0.23366133 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.29276790 0.00000000 0.02438445 0.23225921 0.00000000
|
|
32 0.63126800 0.00000000 -0.52248263 0.05485445 0.00000000
|
|
33 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
|
|
34 0.28271518 0.00000000 -0.23225921 0.02438445 0.00000000
|
|
35 0.00000000 -0.64354857 0.00000000 0.00000000 0.81370454
|
|
36 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
|
|
37 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
|
|
38 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
|
|
39 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
|
|
40 0.27403286 0.00000000 -0.07183822 -0.68425123 0.00000000
|
|
41 0.26462345 0.00000000 0.68425123 -0.07183822 0.00000000
|
|
42 0.00000000 0.37758497 0.00000000 0.00000000 0.68562795
|
|
43 -0.99808546 0.00000000 0.26161787 2.49188169 0.00000000
|
|
44 -0.96381440 0.00000000 -2.49188169 0.26161787 0.00000000
|
|
45 0.00000000 -1.36398617 0.00000000 0.00000000 -2.51088082
|
|
46 0.51366125 0.00000000 -0.14341938 -1.36605392 0.00000000
|
|
47 0.49602377 0.00000000 1.36605392 -0.14341938 0.00000000
|
|
48 0.00000000 0.75801034 0.00000000 0.00000000 1.57177648
|
|
49 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00197212 0.00000000 0.00022809 0.00217251 0.00000000
|
|
52 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
|
53 0.00190441 0.00000000 -0.00217251 0.00022809 0.00000000
|
|
54 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
|
|
55 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.01076259 0.00000000 -0.00122748 -0.01169164 0.00000000
|
|
58 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
|
59 -0.01039303 0.00000000 0.01169164 -0.00122748 0.00000000
|
|
60 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
|
|
61 0.40058102 0.00000000 -0.10465009 -0.99678072 0.00000000
|
|
62 0.17299400 0.00000000 0.44577389 -0.04680094 0.00000000
|
|
63 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
|
|
64 0.17914528 0.00000000 -0.04680094 -0.44577389 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.17985174 0.00000000 -0.04672744 -0.44507375 0.00000000
|
|
67 0.38682635 0.00000000 0.99678072 -0.10465009 0.00000000
|
|
68 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
|
|
69 0.17367620 0.00000000 0.44507375 -0.04672744 0.00000000
|
|
70 0.00000000 0.55026160 0.00000000 0.00000000 0.98847916
|
|
11 12 13 14 15
|
|
1 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
|
|
2 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
|
|
3 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
|
|
4 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 2.02384669 0.06472020 0.22489755
|
|
6 0.00000000 0.00000000 -0.06472020 2.02384669 0.82085059
|
|
7 -0.07075161 -0.23663217 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -7.68531723 -0.24576728 -0.85464699
|
|
9 0.00000000 0.00000000 0.24576728 -7.68531723 -3.11936473
|
|
10 0.25827235 0.87724955 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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1 -0.21021799 0.00000000 0.00000000 0.00000000 0.00000000
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67 4.88420325 0.34881865 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
|
|
69 2.18951240 0.15636998 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.28353168 -0.08367350 0.04379903
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.04823763 0.73891679 0.00504405 -0.00089312 0.00000000
|
|
2 -0.00444922 0.02104073 -0.00979214 -0.36787050 0.00000000
|
|
3 -0.01445554 -0.77673571 0.14103107 3.05204596 0.00000000
|
|
4 -0.00742685 0.92542641 0.30833373 -2.05479901 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.38080912
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01019759
|
|
7 0.00048357 0.00414570 0.06141915 0.06454524 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.38698712
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03714178
|
|
10 0.00038934 -0.01624616 -0.22803004 -0.23050181 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.71380815
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.01911489
|
|
13 0.00397560 0.00607105 0.14690610 0.13485875 0.00000000
|
|
14 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00274055
|
|
17 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007339
|
|
19 0.00019049 0.00834534 -0.00265289 -0.02382579 0.00000000
|
|
20 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01495620
|
|
23 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040051
|
|
25 0.00143080 0.07867705 -0.00943641 -0.33085375 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.55666647
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00666654
|
|
28 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24894882
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.24993054
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01490683
|
|
33 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00669283
|
|
35 0.00029380 0.00633058 0.09061020 0.09348866 0.00000000
|
|
36 1.00536355 -0.15740706 -0.10234679 -0.08194375 0.00000000
|
|
37 -0.00580598 -0.00209381 -0.25309650 0.02308939 0.00000000
|
|
38 -0.00592539 -0.03660913 2.67809788 -0.16977255 0.00000000
|
|
39 -0.00202182 -0.14416381 -2.17880890 0.52424474 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.62396867
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.01670910
|
|
42 -0.00063421 -0.00290783 -0.04282668 -0.10522573 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.25264989
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.06032314
|
|
45 0.00227061 0.00272523 0.14921945 0.38289894 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26732797
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.03393746
|
|
48 -0.00222955 -0.01585699 -0.10452714 -0.25708251 0.00000000
|
|
49 0.00075569 0.00043249 -0.02452894 0.00044471 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00145236
|
|
52 0.00075569 0.00043249 -0.02452894 0.00044471 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003889
|
|
54 0.00065235 0.00061881 -0.02288321 -0.00036050 0.00000000
|
|
55 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00844979
|
|
58 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00022627
|
|
60 0.00104663 0.00258202 -0.28208544 0.02509703 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.90843277
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087923
|
|
63 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40626348
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.40684422
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.02432669
|
|
68 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.01089478
|
|
70 -0.00090069 -0.00290752 -0.06148712 -0.15372405 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
|
|
2 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
|
|
3 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
|
|
4 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
|
|
5 0.01019759 0.00000000 -0.45925857 -0.51229097 0.00000000
|
|
6 0.38080912 0.00000000 -0.51229097 0.45925857 0.00000000
|
|
7 0.00000000 -0.37758497 0.00000000 0.00000000 -0.68562795
|
|
8 -0.03714178 0.00000000 1.67251147 1.86564297 0.00000000
|
|
9 -1.38698712 0.00000000 1.86564297 -1.67251147 0.00000000
|
|
10 0.00000000 1.36398617 0.00000000 0.00000000 2.51088082
|
|
11 0.01911489 0.00000000 -0.91687373 -1.02274875 0.00000000
|
|
12 0.71380815 0.00000000 -1.02274875 0.91687373 0.00000000
|
|
13 0.00000000 -0.75801034 0.00000000 0.00000000 -1.57177648
|
|
14 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00007339 0.00000000 -0.00145816 -0.00162653 0.00000000
|
|
17 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
|
|
18 -0.00274055 0.00000000 -0.00162653 0.00145816 0.00000000
|
|
19 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
|
|
20 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00040051 0.00000000 0.00784725 0.00875340 0.00000000
|
|
23 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
|
|
24 0.01495620 0.00000000 0.00875340 -0.00784725 0.00000000
|
|
25 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
|
|
26 0.01490683 0.00000000 -0.66902341 -0.74627818 0.00000000
|
|
27 0.24894882 0.00000000 -0.33374575 0.29919636 0.00000000
|
|
28 0.00000000 -0.24909236 0.00000000 0.00000000 -0.43960438
|
|
29 0.00666654 0.00000000 -0.29919636 -0.33374575 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00669283 0.00000000 -0.29872644 -0.33322156 0.00000000
|
|
32 0.55666647 0.00000000 -0.74627818 0.66902341 0.00000000
|
|
33 0.00000000 -0.24909236 0.00000000 0.00000000 -0.43960438
|
|
34 0.24993054 0.00000000 -0.33322156 0.29872644 0.00000000
|
|
35 0.00000000 -0.55026160 0.00000000 0.00000000 -0.98847916
|
|
36 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
|
|
37 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
|
|
38 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
|
|
39 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
|
|
40 0.01670910 0.00000000 0.24184895 0.26977620 0.00000000
|
|
41 0.62396867 0.00000000 0.26977620 -0.24184895 0.00000000
|
|
42 0.00000000 0.44386688 0.00000000 0.00000000 -0.56698231
|
|
43 -0.06032314 0.00000000 -0.87185191 -0.97252810 0.00000000
|
|
44 -2.25264989 0.00000000 -0.97252810 0.87185191 0.00000000
|
|
45 0.00000000 -1.58842639 0.00000000 0.00000000 2.06243939
|
|
46 0.03393746 0.00000000 0.52919903 0.59030773 0.00000000
|
|
47 1.26732797 0.00000000 0.59030773 -0.52919903 0.00000000
|
|
48 0.00000000 0.96667766 0.00000000 0.00000000 -1.37865316
|
|
49 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00003889 0.00000000 -0.00261053 -0.00291197 0.00000000
|
|
52 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
|
|
53 0.00145236 0.00000000 -0.00291197 0.00261053 0.00000000
|
|
54 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
|
|
55 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00022627 0.00000000 0.01464088 0.01633151 0.00000000
|
|
58 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
|
|
59 -0.00844979 0.00000000 0.01633151 -0.01464088 0.00000000
|
|
60 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
|
|
61 0.02432669 0.00000000 0.35068205 0.39117669 0.00000000
|
|
62 0.40626348 0.00000000 0.17493954 -0.15682978 0.00000000
|
|
63 0.00000000 0.29036500 0.00000000 0.00000000 -0.36098167
|
|
64 0.01087923 0.00000000 0.15682978 0.17493954 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.01089478 0.00000000 0.15588870 0.17388978 0.00000000
|
|
67 0.90843277 0.00000000 0.39117669 -0.35068205 0.00000000
|
|
68 0.00000000 0.29036500 0.00000000 0.00000000 -0.36098167
|
|
69 0.40684422 0.00000000 0.17388978 -0.15588870 0.00000000
|
|
70 0.00000000 0.64354857 0.00000000 0.00000000 -0.81370454
|
|
11 12 13 14 15
|
|
1 -1.01509010 -2.73893374 0.00000000 0.00000000 0.00000000
|
|
2 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
|
|
3 2.01694125 6.34297872 0.00000000 0.00000000 0.00000000
|
|
4 -0.02547723 -0.64039554 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.57455402 0.39604934 0.08512081
|
|
6 0.00000000 0.00000000 -0.39604934 -0.57455402 -2.01531344
|
|
7 -0.22788292 0.08470943 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 2.16885572 -1.49502716 -0.32157958
|
|
9 0.00000000 0.00000000 1.49502716 2.16885572 7.61369200
|
|
10 0.83845451 -0.31830603 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.33274016 0.22936315 0.06013038
|
|
12 0.00000000 0.00000000 -0.22936315 -0.33274016 -1.42364192
|
|
13 -0.31332832 0.15914192 0.00000000 0.00000000 0.00000000
|
|
14 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.02594359 -0.01788333 0.00013353
|
|
17 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.01788333 0.02594359 -0.00316140
|
|
19 -0.02871025 -0.05357059 0.00000000 0.00000000 0.00000000
|
|
20 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.17116662 0.11798790 -0.00110940
|
|
23 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 -0.11798790 -0.17116662 0.02626601
|
|
25 -0.23682666 -0.97806003 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 -0.85044919 0.58622832 0.12560732
|
|
27 0.00000000 0.00000000 -0.26216927 -0.38033244 -1.32995456
|
|
28 -0.14814743 0.05200655 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 -0.38033244 0.26216927 0.05617330
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.38389391 0.26462425 0.05618172
|
|
32 0.00000000 0.00000000 -0.58622832 -0.85044919 -2.97386881
|
|
33 -0.14814743 0.05200655 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 -0.26462425 -0.38389391 -1.33015392
|
|
35 -0.33232999 0.12025493 0.00000000 0.00000000 0.00000000
|
|
36 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
|
|
37 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
|
|
38 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
|
|
39 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 -1.66717230 1.14920871 -0.03591598
|
|
41 0.00000000 0.00000000 -1.14920871 -1.66717230 0.85034384
|
|
42 0.07075161 0.23663217 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 6.33088864 -4.36398345 0.13648652
|
|
44 0.00000000 0.00000000 4.36398345 6.33088864 -3.23144383
|
|
45 -0.25827235 -0.87724955 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 -1.18422267 0.81630375 -0.02905324
|
|
47 0.00000000 0.00000000 -0.81630375 -1.18422267 0.68786210
|
|
48 0.03963832 0.32155331 0.00000000 0.00000000 0.00000000
|
|
49 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01328667 0.00915871 0.00194120
|
|
52 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 -0.00915871 -0.01328667 -0.04595969
|
|
54 -0.05653950 0.01047185 0.00000000 0.00000000 0.00000000
|
|
55 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.08913577 -0.06144272 -0.01357882
|
|
58 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.06144272 0.08913577 0.32149101
|
|
60 -0.86709451 0.47092761 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 -2.46404497 1.69850587 -0.05295669
|
|
62 0.00000000 0.00000000 -0.75959492 -1.10195441 0.56071562
|
|
63 0.04832021 0.15259946 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 -1.10195441 0.75959492 -0.02368295
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -1.10378321 0.76085553 -0.02351932
|
|
67 0.00000000 0.00000000 -1.69850587 -2.46404497 1.25379824
|
|
68 0.04832021 0.15259946 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 -0.76085553 -1.10378321 0.55684148
|
|
70 0.10608417 0.34362437 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.44009675 0.16667639 0.20765537 0.00000000
|
|
2 0.00000000 0.10715930 0.01997133 0.11474018 0.00000000
|
|
3 0.00000000 -0.78418766 -0.30956397 -0.71533382 0.00000000
|
|
4 0.00000000 0.29505907 -0.22434576 0.16311762 0.00000000
|
|
5 -2.01531344 0.00000000 0.00000000 0.00000000 -0.03340812
|
|
6 -0.08512081 0.00000000 0.00000000 0.00000000 -0.69755837
|
|
7 0.00000000 -0.02769959 -1.76148496 1.52406964 0.00000000
|
|
8 7.61369200 0.00000000 0.00000000 0.00000000 0.12672121
|
|
9 0.32157958 0.00000000 0.00000000 0.00000000 2.64592708
|
|
10 0.00000000 0.02916883 6.64204352 -5.80624290 0.00000000
|
|
11 -1.42364192 0.00000000 0.00000000 0.00000000 -0.02593974
|
|
12 -0.06013038 0.00000000 0.00000000 0.00000000 -0.54161928
|
|
13 0.00000000 0.22579657 -1.46795810 1.06991493 0.00000000
|
|
14 0.00000000 0.03641110 0.04998479 0.03040250 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00316140 0.00000000 0.00000000 0.00000000 -0.00462795
|
|
17 0.00000000 0.03641110 0.04998479 0.03040250 0.00000000
|
|
18 -0.00013353 0.00000000 0.00000000 0.00000000 -0.09663107
|
|
19 0.00000000 -0.04174449 -0.08065028 -0.04047944 0.00000000
|
|
20 0.00000000 -0.06694938 -0.23210750 -0.06838371 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.02626601 0.00000000 0.00000000 0.00000000 0.03173328
|
|
23 0.00000000 -0.06694938 -0.23210750 -0.06838371 0.00000000
|
|
24 0.00110940 0.00000000 0.00000000 0.00000000 0.66258787
|
|
25 0.00000000 0.36435165 0.66605173 0.45133412 0.00000000
|
|
26 -2.97386881 0.00000000 0.00000000 0.00000000 -0.04928531
|
|
27 -0.05617330 0.00000000 0.00000000 0.00000000 -0.46021525
|
|
28 0.00000000 -0.04308461 -1.16206822 1.00164858 0.00000000
|
|
29 -1.32995456 0.00000000 0.00000000 0.00000000 -0.02204106
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.33015392 0.00000000 0.00000000 0.00000000 -0.02178264
|
|
32 -0.12560732 0.00000000 0.00000000 0.00000000 -1.02907259
|
|
33 0.00000000 -0.04308461 -1.16206822 1.00164858 0.00000000
|
|
34 -0.05618172 0.00000000 0.00000000 0.00000000 -0.45481947
|
|
35 0.00000000 -0.06046925 -2.58977786 2.24189723 0.00000000
|
|
36 0.00000000 0.13986813 0.39274415 0.11756232 0.00000000
|
|
37 0.00000000 -0.01224754 0.09791695 0.06426530 0.00000000
|
|
38 0.00000000 -0.13612544 -0.74504748 -0.51983689 0.00000000
|
|
39 0.00000000 -0.23053276 0.33206461 0.02583025 0.00000000
|
|
40 0.85034384 0.00000000 0.00000000 0.00000000 -0.01414939
|
|
41 0.03591598 0.00000000 0.00000000 0.00000000 -0.29543803
|
|
42 0.00000000 2.06237817 -0.53966409 -0.88828415 0.00000000
|
|
43 -3.23144383 0.00000000 0.00000000 0.00000000 0.05406090
|
|
44 -0.13648652 0.00000000 0.00000000 0.00000000 1.12878648
|
|
45 0.00000000 -7.81896545 2.14185917 3.40065828 0.00000000
|
|
46 0.68786210 0.00000000 0.00000000 0.00000000 -0.01133511
|
|
47 0.02905324 0.00000000 0.00000000 0.00000000 -0.23667612
|
|
48 0.00000000 1.67269950 -0.65960425 -0.55416111 0.00000000
|
|
49 0.00000000 0.04311982 0.04019655 0.03516934 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.04595969 0.00000000 0.00000000 0.00000000 0.00522359
|
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|
|
52 -0.00250205 0.13975421 0.00000000 0.00000000 -0.41610785
|
|
53 0.00000000 0.00000000 0.70332460 -0.08729924 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.87410744
|
|
55 -0.00124833 0.06972656 0.00000000 0.00000000 0.33317117
|
|
56 0.08051329 0.00144145 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.04490022 -0.36173771 0.00000000
|
|
58 0.00124833 -0.06972656 0.00000000 0.00000000 0.33317117
|
|
59 0.00000000 0.00000000 -0.36173771 0.04490022 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.47030043
|
|
61 0.00000000 0.00000000 0.01247132 0.10047498 0.00000000
|
|
62 0.00000000 0.00000000 0.04493378 -0.00557735 0.00000000
|
|
63 0.00002720 -0.00151934 0.00000000 0.00000000 0.19054882
|
|
64 0.00000000 0.00000000 0.00557735 0.04493378 0.00000000
|
|
65 -0.00175439 -0.00003141 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00805800 0.06491915 0.00000000
|
|
67 0.00000000 0.00000000 0.10047498 -0.01247132 0.00000000
|
|
68 -0.00002720 0.00151934 0.00000000 0.00000000 0.19054882
|
|
69 0.00000000 0.00000000 0.06491915 -0.00805800 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.59049655
|
|
61 62 63 64 65
|
|
1 0.42552566 -0.56290388 -0.00000000 0.00000000 14.72247539
|
|
2 -0.20071648 0.15290911 0.00000000 0.00000000 -3.24122922
|
|
3 -0.16150974 0.40194226 0.00000000 0.00000000 -9.83763555
|
|
4 -0.17319698 0.11566252 0.00000000 0.00000000 -3.86465608
|
|
5 0.00000000 0.00000000 -0.07129302 0.34690329 0.00000000
|
|
6 0.00000000 0.00000000 -0.34690329 -0.07129302 0.00000000
|
|
7 -0.31857156 0.81528971 0.00000000 0.00000000 -0.01864510
|
|
8 0.00000000 0.00000000 0.49793553 -2.42289471 0.00000000
|
|
9 0.00000000 0.00000000 2.42289471 0.49793553 0.00000000
|
|
10 1.95214836 -5.45268759 0.00000000 0.00000000 -0.01433047
|
|
11 0.00000000 0.00000000 -0.03123910 0.15200574 0.00000000
|
|
12 0.00000000 0.00000000 -0.15200574 -0.03123910 0.00000000
|
|
13 -0.10862264 0.40225247 0.00000000 0.00000000 -0.03212962
|
|
14 0.02171872 0.04008578 0.00000000 0.00000000 -0.62281991
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00441161 0.02146635 0.00000000
|
|
17 0.02171872 0.04008578 0.00000000 0.00000000 -0.62281991
|
|
18 0.00000000 0.00000000 -0.02146635 -0.00441161 0.00000000
|
|
19 -0.01705187 -0.06348717 0.00000000 0.00000000 -0.56863826
|
|
20 -0.00829094 -0.07386257 0.00000000 0.00000000 0.99793877
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00472904 -0.02301092 0.00000000
|
|
23 -0.00829094 -0.07386257 0.00000000 0.00000000 0.99793877
|
|
24 0.00000000 0.00000000 0.02301092 0.00472904 0.00000000
|
|
25 0.06651916 -0.00604558 0.00000000 0.00000000 0.95093901
|
|
26 0.00000000 0.00000000 -0.28390898 1.38146713 0.00000000
|
|
27 0.00000000 0.00000000 -0.61781088 -0.12696796 0.00000000
|
|
28 -0.49004270 1.35421033 0.00000000 0.00000000 0.01897260
|
|
29 0.00000000 0.00000000 -0.12696796 0.61781088 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.12483585 0.60743631 0.00000000
|
|
32 0.00000000 0.00000000 -1.38146713 -0.28390898 0.00000000
|
|
33 -0.49004270 1.35421033 0.00000000 0.00000000 0.01897260
|
|
34 0.00000000 0.00000000 -0.60743631 -0.12483585 0.00000000
|
|
35 -1.06574402 3.06240780 0.00000000 0.00000000 0.02547088
|
|
36 14.10840804 4.30997587 0.00000000 0.00000000 0.16247530
|
|
37 -3.13045689 -0.89996372 0.00000000 0.00000000 -0.12663150
|
|
38 -9.43820161 -2.91577655 0.00000000 0.00000000 0.01372656
|
|
39 -3.70504130 -1.11264589 0.00000000 0.00000000 -0.10993431
|
|
40 0.00000000 0.00000000 -0.26637538 1.29615071 0.00000000
|
|
41 0.00000000 0.00000000 -1.29615071 -0.26637538 0.00000000
|
|
42 0.38227155 -1.04700195 0.00000000 0.00000000 0.02149995
|
|
43 0.00000000 0.00000000 1.75512067 -8.54020716 0.00000000
|
|
44 0.00000000 0.00000000 8.54020716 1.75512067 0.00000000
|
|
45 -2.33789493 6.79218992 0.00000000 0.00000000 0.01811856
|
|
46 0.00000000 0.00000000 -0.12987066 0.63193511 0.00000000
|
|
47 0.00000000 0.00000000 -0.63193511 -0.12987066 0.00000000
|
|
48 0.21005695 -0.50831987 0.00000000 0.00000000 -0.03491408
|
|
49 -0.59743961 -0.17534593 0.00000000 0.00000000 0.03471750
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000508 -0.00002470 0.00000000
|
|
52 -0.59743961 -0.17534593 0.00000000 0.00000000 0.03471750
|
|
53 0.00000000 0.00000000 0.00002470 0.00000508 0.00000000
|
|
54 -0.51689167 -0.23582363 0.00000000 0.00000000 -0.03226408
|
|
55 0.97226686 0.27554013 0.00000000 0.00000000 -0.03463219
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00029344 0.00142785 0.00000000
|
|
58 0.97226686 0.27554013 0.00000000 0.00000000 -0.03463219
|
|
59 0.00000000 0.00000000 -0.00142785 -0.00029344 0.00000000
|
|
60 0.91164187 0.30320274 0.00000000 0.00000000 0.05605644
|
|
61 0.00000000 0.00000000 -0.98368564 4.78649658 0.00000000
|
|
62 0.00000000 0.00000000 -2.14058634 -0.43991759 0.00000000
|
|
63 0.56444370 -1.68793926 0.00000000 0.00000000 0.00029071
|
|
64 0.00000000 0.00000000 -0.43991759 2.14058634 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.43963865 2.13922906 0.00000000
|
|
67 0.00000000 0.00000000 -4.78649658 -0.98368564 -0.00000000
|
|
68 0.56444370 -1.68793926 0.00000000 0.00000000 0.00029071
|
|
69 0.00000000 0.00000000 -2.13922906 -0.43963865 0.00000000
|
|
70 1.28582891 -3.78933673 0.00000000 0.00000000 -0.03815418
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.21812854 -53.50341503 -55.47668085
|
|
2 0.00000000 0.00000000 -0.09300232 25.93940700 26.77385799
|
|
3 0.00000000 0.00000000 -0.21614117 31.51106522 32.95815972
|
|
4 0.00000000 0.00000000 0.08722663 15.10446463 15.45092606
|
|
5 0.08054821 -1.32942362 0.00000000 0.00000000 0.00000000
|
|
6 -1.32942362 -0.08054821 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.29305080 0.07087122 0.00888307
|
|
8 -0.52969007 8.74237305 0.00000000 0.00000000 0.00000000
|
|
9 8.74237305 0.52969007 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.81636650 -0.22312011 -0.06576590
|
|
11 0.04023529 -0.66407115 0.00000000 0.00000000 0.00000000
|
|
12 -0.66407115 -0.04023529 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.73543630 0.00550123 0.06586533
|
|
14 0.00000000 0.00000000 0.02074192 -3.46269697 -3.57245266
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00084587 0.01396077 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.02074192 -3.46269697 -3.57245266
|
|
18 0.01396077 0.00084587 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00569756 -3.46250508 -3.60240128
|
|
20 0.00000000 0.00000000 0.01275174 -3.22775837 -3.42611741
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00081581 -0.01346473 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.01275174 -3.22775837 -3.42611741
|
|
24 -0.01346473 -0.00081581 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.06041859 -3.27461215 -3.33204331
|
|
26 0.29613878 -4.88768019 0.00000000 0.00000000 0.00000000
|
|
27 -2.18583703 -0.13243729 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.91471951 0.03996009 0.00947328
|
|
29 0.13243729 -2.18583703 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.13275441 -2.19107106 0.00000000 0.00000000 0.00000000
|
|
32 -4.88768019 -0.29613878 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.91471951 0.03996009 0.00947328
|
|
34 -2.19107106 -0.13275441 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.28353168 0.08367350 0.04379903
|
|
36 0.00000000 0.00000000 -0.24954280 -54.71479214 54.27873891
|
|
37 0.00000000 0.00000000 0.11058107 26.52465486 -26.19376623
|
|
38 0.00000000 0.00000000 0.23355444 32.23153362 -32.25323589
|
|
39 0.00000000 0.00000000 -0.07863092 15.44165063 -15.11266890
|
|
40 -0.02694915 0.44478757 0.00000000 0.00000000 0.00000000
|
|
41 0.44478757 0.02694915 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.12014742 -0.07111269 0.00733845
|
|
43 0.16890513 -2.78772769 0.00000000 0.00000000 0.00000000
|
|
44 -2.78772769 -0.16890513 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -6.64391408 0.22482682 -0.06085221
|
|
46 -0.01447850 0.23896331 0.00000000 0.00000000 0.00000000
|
|
47 0.23896331 0.01447850 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.64883888 -0.00697482 0.06573166
|
|
49 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00150658 0.02486566 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.01917907 -3.54091170 3.49514734
|
|
53 0.02486566 0.00150658 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.01784326 -3.54136084 3.52507844
|
|
55 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00159820 -0.02637778 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.01867606 -3.30293812 3.35415929
|
|
59 -0.02637778 -0.00159820 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.05913048 -3.34772344 3.25908089
|
|
61 -0.09301277 1.53514743 0.00000000 0.00000000 0.00000000
|
|
62 0.68653880 0.04159658 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
|
|
64 -0.04159658 0.68653880 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.04229388 0.69804758 0.00000000 0.00000000 0.00000000
|
|
67 1.53514743 0.09301277 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
|
|
69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49949163
|
|
2 0.05382550
|
|
3 0.25239122
|
|
4 0.35219241
|
|
5 0.45160312
|
|
6 0.45160312
|
|
7 0.46831534
|
|
8 0.57890535
|
|
9 0.57890535
|
|
10 0.78947633
|
|
11 1.12034444
|
|
12 1.23807611
|
|
13 1.81223015
|
|
14 1.81223015
|
|
15 1.89138521
|
|
16 1.89138521
|
|
17 1.89268541
|
|
18 1.93843925
|
|
19 2.01634765
|
|
20 2.03298696
|
|
21 2.03298696
|
|
22 2.06619429
|
|
23 2.06619429
|
|
24 2.11376006
|
|
25 2.11376006
|
|
26 2.21034590
|
|
27 2.21034590
|
|
28 2.63761967
|
|
29 3.09084108
|
|
30 3.16248867
|
|
31 4.42005277
|
|
32 4.43114653
|
|
33 4.43114653
|
|
34 4.49720545
|
|
35 4.49720545
|
|
36 4.68927684
|
|
37 6.05423248
|
|
38 6.05423248
|
|
39 6.05426994
|
|
40 6.05426994
|
|
41 6.05560165
|
|
42 6.05632344
|
|
43 6.05632344
|
|
44 6.08550673
|
|
45 6.08550673
|
|
46 6.08556479
|
|
47 6.08556479
|
|
48 6.09097054
|
|
49 6.09097054
|
|
50 6.13645310
|
|
51 8.04934922
|
|
52 8.08911191
|
|
53 8.08911191
|
|
54 8.11893995
|
|
55 8.11893995
|
|
56 8.16407553
|
|
57 8.16407553
|
|
58 8.21611718
|
|
59 8.21611718
|
|
60 8.52296345
|
|
61 9.65776622
|
|
62 9.66316166
|
|
63 9.70013534
|
|
64 9.70013534
|
|
65 9.71909673
|
|
66 9.75100995
|
|
67 9.75100995
|
|
68 9.88808752
|
|
69 22.32838755
|
|
70 22.86006697
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49949163
|
|
2 0.05382550
|
|
3 0.25239122
|
|
4 0.35219241
|
|
5 0.45160312
|
|
6 0.45160312
|
|
7 0.46831534
|
|
8 0.57890535
|
|
9 0.57890535
|
|
10 0.78947633
|
|
11 1.12034444
|
|
12 1.23807611
|
|
13 1.81223015
|
|
14 1.81223015
|
|
15 1.89138521
|
|
16 1.89138521
|
|
17 1.89268541
|
|
18 1.93843925
|
|
19 2.01634765
|
|
20 2.03298696
|
|
21 2.03298696
|
|
22 2.06619429
|
|
23 2.06619429
|
|
24 2.11376006
|
|
25 2.11376006
|
|
26 2.21034590
|
|
27 2.21034590
|
|
28 2.63761967
|
|
29 3.09084108
|
|
30 3.16248867
|
|
31 4.42005277
|
|
32 4.43114653
|
|
33 4.43114653
|
|
34 4.49720545
|
|
35 4.49720545
|
|
36 4.68927684
|
|
37 6.05423248
|
|
38 6.05423248
|
|
39 6.05426994
|
|
40 6.05426994
|
|
41 6.05560165
|
|
42 6.05632344
|
|
43 6.05632344
|
|
44 6.08550673
|
|
45 6.08550673
|
|
46 6.08556479
|
|
47 6.08556479
|
|
48 6.09097054
|
|
49 6.09097054
|
|
50 6.13645310
|
|
51 8.04934922
|
|
52 8.08911191
|
|
53 8.08911191
|
|
54 8.11893995
|
|
55 8.11893995
|
|
56 8.16407553
|
|
57 8.16407553
|
|
58 8.21611718
|
|
59 8.21611718
|
|
60 8.52296345
|
|
61 9.65776622
|
|
62 9.66316166
|
|
63 9.70013534
|
|
64 9.70013534
|
|
65 9.71909673
|
|
66 9.75100995
|
|
67 9.75100995
|
|
68 9.88808752
|
|
69 22.32838755
|
|
70 22.86006697
|
|
|
|
Total CPU time for UHF = 1.878 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.228 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.328879 | 8.949242 |
|
|
| 2 | 0.339670 | 9.242893 |
|
|
| 3 | 0.465328 | 12.662222 |
|
|
| 4 | 0.478882 | 13.031036 |
|
|
| 5 | 0.578050 | 15.729547 |
|
|
| 6 | 0.578050 | 15.729547 |
|
|
| 7 | 0.604417 | 16.447027 |
|
|
| 8 | 0.604417 | 16.447027 |
|
|
| 9 | 0.622058 | 16.927054 |
|
|
| 10 | 0.646061 | 17.580204 |
|
|
| 11 | 0.660997 | 17.986633 |
|
|
| 12 | 0.663659 | 18.059093 |
|
|
| 13 | 0.841290 | 22.892680 |
|
|
| 14 | 0.841290 | 22.892680 |
|
|
| 15 | 0.846437 | 23.032735 |
|
|
| 16 | 0.846437 | 23.032735 |
|
|
| 17 | 1.004886 | 27.344335 |
|
|
| 18 | 1.013144 | 27.569053 |
|
|
| 19 | 1.232550 | 33.539394 |
|
|
| 20 | 1.236478 | 33.646282 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.944417 0.891923 0.201973
|
|
3 0.000000 0.000000 0.504006 0.254022 0.078803
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 0.702506 -1.140458 -0.000000 1.794160 0.722947
|
|
8 1.140458 0.702506 -0.000000 1.794160 0.722947
|
|
9 0.000000 0.000000 0.847631 0.718478 0.297957
|
|
10 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
11 -0.000000 0.000000 -0.298015 0.088813 0.039137
|
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.086504 0.006525 -0.000000 0.007525 0.004221
|
|
14 0.006525 0.086504 0.000000 0.007525 0.004221
|
|
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 -0.227577 0.051791 0.034981
|
|
19 0.000000 0.000000 -0.028619 0.000819 0.000673
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 8.949242 eV f = 0.0000 <S**2> = 0.2151
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692577
|
|
1B -> 2B = 0.692577
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.242893 eV f = 0.2020 <S**2> = 0.1943
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.692850
|
|
1A -> 7A = 0.112121
|
|
1B -> 2B = 0.692850
|
|
1B -> 7B = -0.112121
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.662222 eV f = 0.0788 <S**2> = 1.0425
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.696113
|
|
1B -> 3B = -0.696113
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.031036 eV f = 0.0000 <S**2> = 1.0006
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.699410
|
|
1B -> 3B = 0.699410
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.729547 eV f = 0.0000 <S**2> = 1.0949
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.673781
|
|
1A -> 8A = 0.164432
|
|
1B -> 5B = -0.415714
|
|
1B -> 6B = 0.538339
|
|
1B -> 9B = -0.186011
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.729547 eV f = 0.0000 <S**2> = 1.0949
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.673781
|
|
1A -> 9A = -0.164432
|
|
1B -> 5B = 0.538339
|
|
1B -> 6B = 0.415714
|
|
1B -> 8B = 0.186011
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.447027 eV f = 0.7229 <S**2> = 0.9217
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.655213
|
|
1A -> 6A = -0.143660
|
|
1A -> 8A = 0.199473
|
|
1B -> 5B = 0.366964
|
|
1B -> 6B = -0.561498
|
|
1B -> 9B = 0.212156
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.447027 eV f = 0.7229 <S**2> = 0.9217
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.143660
|
|
1A -> 6A = 0.655213
|
|
1A -> 9A = 0.199473
|
|
1B -> 5B = 0.561498
|
|
1B -> 6B = 0.366964
|
|
1B -> 8B = 0.212156
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.927054 eV f = 0.2980 <S**2> = 1.1053
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.129951
|
|
1A -> 3A = -0.106098
|
|
1A -> 4A = 0.252824
|
|
1A -> 7A = -0.625872
|
|
1A -> 10A = 0.117645
|
|
1B -> 2B = 0.129951
|
|
1B -> 3B = 0.106098
|
|
1B -> 4B = -0.252824
|
|
1B -> 7B = 0.625872
|
|
1B -> 10B = -0.117645
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.580204 eV f = 0.0000 <S**2> = 0.9181
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.125006
|
|
1A -> 4A = -0.524591
|
|
1A -> 7A = 0.450708
|
|
1B -> 2B = 0.125006
|
|
1B -> 4B = -0.524591
|
|
1B -> 7B = 0.450708
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 17.986633 eV f = 0.0391 <S**2> = 0.8423
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.653157
|
|
1A -> 7A = 0.255625
|
|
1B -> 4B = -0.653157
|
|
1B -> 7B = -0.255625
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.059093 eV f = 0.0000 <S**2> = 0.7917
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.462735
|
|
1A -> 7A = 0.514668
|
|
1A -> 10A = -0.134319
|
|
1B -> 4B = 0.462735
|
|
1B -> 7B = 0.514668
|
|
1B -> 10B = -0.134319
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.892680 eV f = 0.0042 <S**2> = 1.0772
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.165997
|
|
1A -> 6A = 0.147831
|
|
1A -> 8A = -0.120008
|
|
1A -> 9A = -0.659907
|
|
1B -> 5B = 0.222020
|
|
1B -> 8B = -0.408891
|
|
1B -> 9B = -0.531684
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.892680 eV f = 0.0042 <S**2> = 1.0772
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.147831
|
|
1A -> 6A = -0.165997
|
|
1A -> 8A = -0.659907
|
|
1A -> 9A = 0.120008
|
|
1B -> 6B = -0.222020
|
|
1B -> 8B = 0.531684
|
|
1B -> 9B = -0.408891
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.032735 eV f = 0.0000 <S**2> = 0.9059
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.143598
|
|
1A -> 6A = 0.125843
|
|
1A -> 8A = -0.127076
|
|
1A -> 9A = -0.668420
|
|
1B -> 5B = -0.190633
|
|
1B -> 8B = 0.410463
|
|
1B -> 9B = 0.542636
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.032735 eV f = 0.0000 <S**2> = 0.9059
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.125843
|
|
1A -> 6A = 0.143598
|
|
1A -> 8A = 0.668420
|
|
1A -> 9A = -0.127076
|
|
1B -> 6B = -0.190633
|
|
1B -> 8B = 0.542636
|
|
1B -> 9B = -0.410463
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 27.344335 eV f = 0.0000 <S**2> = 1.1567
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.143472
|
|
1A -> 10A = -0.683722
|
|
1B -> 7B = -0.143472
|
|
1B -> 10B = -0.683722
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 27.569053 eV f = 0.0350 <S**2> = 0.8371
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.138742
|
|
1A -> 10A = -0.685192
|
|
1B -> 7B = 0.138742
|
|
1B -> 10B = 0.685192
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.539394 eV f = 0.0007 <S**2> = 1.0527
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.683710
|
|
1A -> 12A = 0.146126
|
|
1B -> 11B = 0.683710
|
|
1B -> 12B = -0.146126
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.646282 eV f = 0.0000 <S**2> = 0.9615
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.678270
|
|
1A -> 12A = 0.172343
|
|
1B -> 11B = -0.678270
|
|
1B -> 12B = 0.172343
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107859
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.268 seconds
|
|
|