2616 lines
186 KiB
Plaintext
2616 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000116 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.650040 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 4.5353427011
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------------------
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Nuclear repulsion energy = 0.2204905044
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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 = 1.127 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 | -0.8622026545 | -0.4381311779 | 1.000000 |
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| 2 | -0.8994244806 | -0.4202666992 | 0.049651 |
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| 3 | -0.9338199302 | -0.4603523433 | 0.063962 |
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| 4 | -0.9727437277 | -0.5251595491 | 0.053497 |
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| 5 | -0.9931608377 | -0.5740160089 | 0.030380 |
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| 6 | -0.9992508169 | -0.5995285021 | 0.014298 |
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| 7 | -1.0006460449 | -0.6114321859 | 0.006309 |
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| 8 | -1.0009353213 | -0.6168504801 | 0.002738 |
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| 9 | -1.0009931929 | -0.6192990179 | 0.001186 |
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| 10 | -1.0010046255 | -0.6204004882 | 0.000518 |
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| 11 | -1.0010068742 | -0.6208941475 | 0.000228 |
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| 12 | -1.0010073160 | -0.6211147468 | 0.000100 |
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| 13 | -1.0010074027 | -0.6212131050 | 0.000044 |
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| 14 | -1.0010074197 | -0.6212568873 | 0.000020 |
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| 15 | -1.0010074231 | -0.6212763527 | 0.000009 |
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| 16 | -1.0010074237 | -0.6212849992 | 0.000004 |
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| 17 | -1.0010074239 | -0.6212888375 | 0.000002 |
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| 18 | -1.0010074239 | -0.6212905407 | 0.000001 |
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| 19 | -1.0010074239 | -0.6212912961 | 0.000000 |
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| 20 | -1.0010074239 | -0.6212916311 | 0.000000 |
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| 21 | -1.0010074239 | -0.6212917796 | 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: -1.4437465619 au
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One-electron a energy: -0.7218732809 au
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One-electron b energy: -0.7218732809 au
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Kinetic energy: 0.9919636298 au
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Kinetic a energy: 0.4959818149 au
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Kinetic b energy: 0.4959818149 au
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Potential energy: -2.4357101917 au
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Potential a energy: -1.2178550959 au
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Potential b energy: -1.2178550959 au
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-------------------------------------------------
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Two-electron energy: 0.2222486336 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.2222486336 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8435404132 au
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Hartree aa energy: 0.3106458898 au
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Hartree ab energy: 0.2222486336 au
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Hartree bb energy: 0.3106458898 au
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Exchange energy: -0.6212917796 au
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Exchange a energy: -0.3106458898 au
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Exchange b energy: -0.3106458898 au
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-------------------------------------------------
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Electronic energy: -1.2214979283 au
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Nuclear repulsion: 0.2204905044 au
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UHF energy: -1.0010074239 au
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-------------------------------------------------
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UHF HOMO a energy: -13.595479 eV
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UHF LUMO a energy: 1.433281 eV
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UHF HOMOa-LUMOa gap: 15.028760 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.595479 eV
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UHF LUMO b energy: 1.433281 eV
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UHF HOMOb-LUMOb gap : 15.028760 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.208864
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<S**2> (exact) : 0.000000
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<S**2> : 0.969770
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000
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2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000
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3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000
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4 0.00577361 0.91345193 -0.31350582 2.03374317 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.22464104
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29362158
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7 -0.00031169 0.00284006 -0.05052873 -0.07076663 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.81850674
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.06984563
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10 -0.00059534 -0.01113498 0.19051218 0.25488641 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.41933919
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.54810569
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13 -0.00319909 0.00303339 -0.13479196 -0.15367532 0.00000000
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14 -0.00019919 0.00875009 0.00053312 0.02578272 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 -0.00183348
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17 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00239648
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19 -0.00013247 0.00844582 0.00325156 0.02479710 0.00000000
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20 -0.00008973 0.07736566 0.01744248 0.32969160 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 0.00933743
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23 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220467
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25 -0.00134514 0.07838259 -0.00076250 0.33085790 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.32822952
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.19186311
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28 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.14678870
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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 0.14760257
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.42901896
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33 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.19292689
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35 -0.00015225 0.00439852 -0.07474594 -0.10258014 0.00000000
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36 -1.00670469 -0.14543819 0.09886275 0.06638727 0.00000000
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37 0.00559196 0.00079099 0.25705145 -0.00859937 0.00000000
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38 0.00610475 -0.04801120 -2.68870007 0.11295626 0.00000000
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39 0.00213712 -0.11182319 2.17006594 -0.45141397 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.38830014
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.50753547
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42 0.00062567 -0.00492889 0.04454982 0.09350139 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -1.40208912
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44 0.00000000 0.00000000 0.00000000 0.00000000 1.83262867
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45 -0.00226008 0.01045189 -0.15691945 -0.34361290 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.78779686
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47 0.00000000 0.00000000 0.00000000 0.00000000 -1.02970566
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48 0.00183833 -0.01603245 0.11081230 0.24305351 0.00000000
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49 -0.00074478 0.00033819 0.02419582 -0.00117008 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 0.00094923
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52 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00124071
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54 -0.00065883 0.00094294 0.02351715 0.00208730 0.00000000
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55 -0.00054415 0.00508435 0.28115769 -0.00111337 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 -0.00506097
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58 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00661504
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60 -0.00098497 0.00283269 0.28124230 -0.02510252 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.56523819
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.33040404
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63 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.25278220
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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 0.25323681
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.73880589
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68 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.33099825
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70 0.00089681 -0.00601748 0.06401634 0.13676606 0.00000000
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6 7 8 9 10
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1 0.00000000 0.13617244 0.00000000 0.00000000 -0.17984013
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2 0.00000000 -0.07445208 0.00000000 0.00000000 -0.07234410
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3 0.00000000 0.52342132 0.00000000 0.00000000 0.66799904
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4 0.00000000 -0.24461079 0.00000000 0.00000000 -0.72456923
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5 0.29362158 0.00000000 0.38380248 0.58064698 0.00000000
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6 0.22464104 0.00000000 -0.58064698 0.38380248 0.00000000
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7 0.00000000 -0.36252200 0.00000000 0.00000000 -0.67796803
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8 -1.06984563 0.00000000 -1.39760621 -2.11441009 0.00000000
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9 -0.81850674 0.00000000 2.11441009 -1.39760621 0.00000000
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10 0.00000000 1.31391415 0.00000000 0.00000000 2.47683871
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11 0.54810569 0.00000000 0.76374442 1.15545344 0.00000000
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12 0.41933919 0.00000000 -1.15545344 0.76374442 0.00000000
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13 0.00000000 -0.75546689 0.00000000 0.00000000 -1.51312907
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|
14 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
16 -0.00239648 0.00000000 0.00113197 0.00171253 0.00000000
|
|
17 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
|
|
18 -0.00183348 0.00000000 -0.00171253 0.00113197 0.00000000
|
|
19 0.00000000 -0.00552989 0.00000000 0.00000000 -0.00962998
|
|
20 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01220467 0.00000000 -0.00578479 -0.00875170 0.00000000
|
|
23 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
|
|
24 0.00933743 0.00000000 0.00875170 -0.00578479 0.00000000
|
|
25 0.00000000 -0.05950839 0.00000000 0.00000000 -0.02929717
|
|
26 0.42901896 0.00000000 0.55932124 0.84618576 0.00000000
|
|
27 0.14678870 0.00000000 -0.37842578 0.25013606 0.00000000
|
|
28 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
|
|
29 0.19186311 0.00000000 0.25013606 0.37842578 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.19292689 0.00000000 0.24967925 0.37773467 0.00000000
|
|
32 0.32822952 0.00000000 -0.84618576 0.55932124 0.00000000
|
|
33 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
|
|
34 0.14760257 0.00000000 -0.37773467 0.24967925 0.00000000
|
|
35 0.00000000 -0.52848540 0.00000000 0.00000000 -0.97776386
|
|
36 0.00000000 0.07839910 0.00000000 0.00000000 0.26467259
|
|
37 0.00000000 -0.01812209 0.00000000 0.00000000 0.10687444
|
|
38 0.00000000 0.21207503 0.00000000 0.00000000 -0.84256062
|
|
39 0.00000000 -0.14952832 0.00000000 0.00000000 0.74458551
|
|
40 0.50753547 0.00000000 -0.18678778 -0.28258745 0.00000000
|
|
41 0.38830014 0.00000000 0.28258745 -0.18678778 0.00000000
|
|
42 0.00000000 0.43505766 0.00000000 0.00000000 -0.55589267
|
|
43 -1.83262867 0.00000000 0.67293116 1.01806390 0.00000000
|
|
44 -1.40208912 0.00000000 -1.01806390 0.67293116 0.00000000
|
|
45 0.00000000 -1.56033693 0.00000000 0.00000000 2.01434271
|
|
46 1.02970566 0.00000000 -0.40989195 -0.62011721 0.00000000
|
|
47 0.78779686 0.00000000 0.62011721 -0.40989195 0.00000000
|
|
48 0.00000000 0.97194306 0.00000000 0.00000000 -1.30896499
|
|
49 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00124071 0.00000000 0.00218663 0.00330811 0.00000000
|
|
52 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
|
|
53 0.00094923 0.00000000 -0.00330811 0.00218663 0.00000000
|
|
54 0.00000000 -0.00430077 0.00000000 0.00000000 0.01181733
|
|
55 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00661504 0.00000000 -0.01157435 -0.01751059 0.00000000
|
|
58 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
|
|
59 -0.00506097 0.00000000 0.01751059 -0.01157435 0.00000000
|
|
60 0.00000000 -0.01813912 0.00000000 0.00000000 0.04286941
|
|
61 0.73880589 0.00000000 -0.27101432 -0.41001207 0.00000000
|
|
62 0.25278220 0.00000000 0.18336297 -0.12120129 0.00000000
|
|
63 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
|
|
64 0.33040404 0.00000000 -0.12120129 -0.18336297 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.33099825 0.00000000 -0.12025596 -0.18193280 0.00000000
|
|
67 0.56523819 0.00000000 0.41001207 -0.27101432 0.00000000
|
|
68 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
|
|
69 0.25323681 0.00000000 0.18193280 -0.12025596 0.00000000
|
|
70 0.00000000 0.63082516 0.00000000 0.00000000 -0.79790136
|
|
11 12 13 14 15
|
|
1 1.05447162 -2.74090792 0.00000000 0.00000000 -0.14384975
|
|
2 0.40862400 -1.24221409 0.00000000 0.00000000 -0.10326048
|
|
3 -2.17558355 6.28749128 0.00000000 0.00000000 0.31947332
|
|
4 0.04786908 -0.64006698 0.00000000 0.00000000 -0.34414090
|
|
5 0.00000000 0.00000000 0.12544907 0.72239821 0.00000000
|
|
6 0.00000000 0.00000000 0.72239821 -0.12544907 0.00000000
|
|
7 0.20168329 0.08774412 0.00000000 0.00000000 -1.01731795
|
|
8 0.00000000 0.00000000 -0.47352037 -2.72676611 0.00000000
|
|
9 0.00000000 0.00000000 -2.72676611 0.47352037 0.00000000
|
|
10 -0.73499997 -0.32441207 0.00000000 0.00000000 3.85931647
|
|
11 0.00000000 0.00000000 0.07496978 0.43171334 0.00000000
|
|
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26 27 28 29 30
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31 32 33 34 35
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69 -0.47247115 -0.29819445 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 3.30413844 0.16333869 -0.03904688
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.00670469 0.14543819 -0.09886275 0.06638727 0.00000000
|
|
2 -0.00559196 -0.00079099 -0.25705145 -0.00859937 0.00000000
|
|
3 -0.00610475 0.04801120 2.68870007 0.11295626 0.00000000
|
|
4 -0.00213712 0.11182319 -2.17006594 -0.45141397 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.53753341
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.34558224
|
|
7 0.00062567 -0.00492889 0.04454982 -0.09350139 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.94094639
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.24784169
|
|
10 -0.00226008 0.01045189 -0.15691945 0.34361290 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -1.09056653
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.70112930
|
|
13 0.00183833 -0.01603245 0.11081230 -0.24305351 0.00000000
|
|
14 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00131404
|
|
17 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084480
|
|
19 0.00065883 -0.00094294 -0.02351715 0.00208730 0.00000000
|
|
20 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00700602
|
|
23 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00450420
|
|
25 0.00098497 -0.00283269 -0.28124230 -0.02510252 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.78247310
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.22497298
|
|
28 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.34993261
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.35056194
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.50305488
|
|
33 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.22537758
|
|
35 0.00089681 -0.00601748 0.06401634 -0.13676606 0.00000000
|
|
36 0.03951253 -0.73661027 0.02307857 0.00104422 0.00000000
|
|
37 -0.00365093 -0.02139142 -0.01221696 0.37468084 0.00000000
|
|
38 -0.01235763 0.77699463 0.09090630 -3.07828481 0.00000000
|
|
39 -0.00577361 -0.91345193 0.31350582 2.03374317 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.31097611
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.19992770
|
|
42 -0.00031169 0.00284006 -0.05052873 0.07076663 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.13307897
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72846070
|
|
45 -0.00059534 -0.01113498 0.19051218 -0.25488641 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.58050154
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37320661
|
|
48 -0.00319909 0.00303339 -0.13479196 0.15367532 0.00000000
|
|
49 0.00019919 -0.00875009 -0.00053312 0.02578272 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00253813
|
|
52 0.00019919 -0.00875009 -0.00053312 0.02578272 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00163177
|
|
54 0.00013247 -0.00844582 -0.00325156 0.02479710 0.00000000
|
|
55 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.01292603
|
|
58 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00831019
|
|
60 0.00134514 -0.07838259 0.00076250 0.33085790 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.45437618
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13064010
|
|
63 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.20320320
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.20432986
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29212014
|
|
68 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.13136443
|
|
70 -0.00015225 0.00439852 -0.07474594 0.10258014 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.07839910 0.00000000 0.00000000 -0.26467259
|
|
2 0.00000000 -0.01812209 0.00000000 0.00000000 -0.10687444
|
|
3 0.00000000 0.21207503 0.00000000 0.00000000 0.84256062
|
|
4 0.00000000 -0.14952832 0.00000000 0.00000000 -0.74458551
|
|
5 -0.34558224 0.00000000 0.07477329 0.33038507 0.00000000
|
|
6 -0.53753341 0.00000000 -0.33038507 0.07477329 0.00000000
|
|
7 0.00000000 -0.43505766 0.00000000 0.00000000 -0.55589267
|
|
8 1.24784169 0.00000000 -0.26938206 -1.19026205 0.00000000
|
|
9 1.94094639 0.00000000 1.19026205 -0.26938206 0.00000000
|
|
10 0.00000000 1.56033693 0.00000000 0.00000000 2.01434271
|
|
11 -0.70112930 0.00000000 0.16408445 0.72500555 0.00000000
|
|
12 -1.09056653 0.00000000 -0.72500555 0.16408445 0.00000000
|
|
13 0.00000000 -0.97194306 0.00000000 0.00000000 -1.30896499
|
|
14 0.00000000 -0.00017289 0.00000000 0.00000000 -0.00451716
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00084480 0.00000000 0.00087533 0.00386766 0.00000000
|
|
17 0.00000000 -0.00017289 0.00000000 0.00000000 -0.00451716
|
|
18 0.00131404 0.00000000 -0.00386766 0.00087533 0.00000000
|
|
19 0.00000000 -0.00430077 0.00000000 0.00000000 -0.01181733
|
|
20 0.00000000 -0.02801516 0.00000000 0.00000000 -0.10257094
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00450420 0.00000000 -0.00463334 -0.02047238 0.00000000
|
|
23 0.00000000 -0.02801516 0.00000000 0.00000000 -0.10257094
|
|
24 -0.00700602 0.00000000 0.02047238 -0.00463334 0.00000000
|
|
25 0.00000000 -0.01813912 0.00000000 0.00000000 -0.04286941
|
|
26 -0.50305488 0.00000000 0.10849014 0.47936265 0.00000000
|
|
27 -0.34993261 0.00000000 -0.21437749 0.04851827 0.00000000
|
|
28 0.00000000 -0.28333321 0.00000000 0.00000000 -0.35628424
|
|
29 -0.22497298 0.00000000 0.04851827 0.21437749 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.22537758 0.00000000 0.04813984 0.21270542 0.00000000
|
|
32 -0.78247310 0.00000000 -0.47936265 0.10849014 0.00000000
|
|
33 0.00000000 -0.28333321 0.00000000 0.00000000 -0.35628424
|
|
34 -0.35056194 0.00000000 -0.21270542 0.04813984 0.00000000
|
|
35 0.00000000 -0.63082516 0.00000000 0.00000000 -0.79790136
|
|
36 0.00000000 0.13617244 0.00000000 0.00000000 0.17984013
|
|
37 0.00000000 -0.07445208 0.00000000 0.00000000 0.07234410
|
|
38 0.00000000 0.52342132 0.00000000 0.00000000 -0.66799904
|
|
39 0.00000000 -0.24461079 0.00000000 0.00000000 0.72456923
|
|
40 -0.19992770 0.00000000 -0.15364053 -0.67885922 0.00000000
|
|
41 -0.31097611 0.00000000 0.67885922 -0.15364053 0.00000000
|
|
42 0.00000000 0.36252200 0.00000000 0.00000000 -0.67796803
|
|
43 0.72846070 0.00000000 0.55947780 2.47204728 0.00000000
|
|
44 1.13307897 0.00000000 -2.47204728 0.55947780 0.00000000
|
|
45 0.00000000 -1.31391415 0.00000000 0.00000000 2.47683871
|
|
46 -0.37320661 0.00000000 -0.30573565 -1.35089004 0.00000000
|
|
47 -0.58050154 0.00000000 1.35089004 -0.30573565 0.00000000
|
|
48 0.00000000 0.75546689 0.00000000 0.00000000 -1.51312907
|
|
49 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00163177 0.00000000 0.00045314 0.00200219 0.00000000
|
|
52 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
|
|
53 -0.00253813 0.00000000 -0.00200219 0.00045314 0.00000000
|
|
54 0.00000000 -0.00552989 0.00000000 0.00000000 0.00962998
|
|
55 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00831019 0.00000000 -0.00231572 -0.01023198 0.00000000
|
|
58 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
|
|
59 0.01292603 0.00000000 0.01023198 -0.00231572 0.00000000
|
|
60 0.00000000 -0.05950839 0.00000000 0.00000000 0.02929717
|
|
61 -0.29212014 0.00000000 -0.22390271 -0.98931197 0.00000000
|
|
62 -0.20320320 0.00000000 0.44243376 -0.10013234 0.00000000
|
|
63 0.00000000 0.23766675 0.00000000 0.00000000 -0.43669752
|
|
64 -0.13064010 0.00000000 -0.10013234 -0.44243376 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.13136443 0.00000000 -0.09994947 -0.44162576 0.00000000
|
|
67 -0.45437618 0.00000000 0.98931197 -0.22390271 0.00000000
|
|
68 0.00000000 0.23766675 0.00000000 0.00000000 -0.43669752
|
|
69 -0.20432986 0.00000000 0.44162576 -0.09994947 0.00000000
|
|
70 0.00000000 0.52848540 0.00000000 0.00000000 -0.97776386
|
|
11 12 13 14 15
|
|
1 2.62693667 1.09295848 0.00000000 0.00000000 -0.09121494
|
|
2 1.20994556 0.56260969 0.00000000 0.00000000 -0.09171729
|
|
3 -6.15426987 -2.75577034 0.00000000 0.00000000 0.32727823
|
|
4 0.61884335 0.43627059 0.00000000 0.00000000 -0.34857729
|
|
5 0.00000000 0.00000000 -1.23542516 1.61083570 0.00000000
|
|
6 0.00000000 0.00000000 1.61083570 1.23542516 0.00000000
|
|
7 0.06503465 -0.21053569 0.00000000 0.00000000 -1.97831343
|
|
8 0.00000000 0.00000000 4.69067510 -6.11603772 0.00000000
|
|
9 0.00000000 0.00000000 -6.11603772 -4.69067510 0.00000000
|
|
10 -0.23509857 0.77176712 0.00000000 0.00000000 7.53602791
|
|
11 0.00000000 0.00000000 -0.87865615 1.14565474 0.00000000
|
|
12 0.00000000 0.00000000 1.14565474 0.87865615 0.00000000
|
|
13 0.05755463 -0.25027534 0.00000000 0.00000000 -1.67484647
|
|
14 0.05160576 0.02896901 0.00000000 0.00000000 0.01677928
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00874843 -0.01140683 0.00000000
|
|
17 0.05160576 0.02896901 0.00000000 0.00000000 0.01677928
|
|
18 0.00000000 0.00000000 -0.01140683 -0.00874843 0.00000000
|
|
19 0.05767890 0.00920858 0.00000000 0.00000000 -0.03422910
|
|
20 0.89061428 0.35677858 0.00000000 0.00000000 -0.13448589
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.05816826 0.07584393 0.00000000
|
|
23 0.89061428 0.35677858 0.00000000 0.00000000 -0.13448589
|
|
24 0.00000000 0.00000000 0.07584393 0.05816826 0.00000000
|
|
25 0.85525657 0.49341594 0.00000000 0.00000000 0.25286904
|
|
26 0.00000000 0.00000000 -1.82604865 2.38093284 0.00000000
|
|
27 0.00000000 0.00000000 1.06478554 0.81663378 0.00000000
|
|
28 0.04442238 -0.13855205 0.00000000 0.00000000 -1.29765820
|
|
29 0.00000000 0.00000000 -0.81663378 1.06478554 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.81787614 1.06640542 0.00000000
|
|
32 0.00000000 0.00000000 2.38093284 1.82604865 0.00000000
|
|
33 0.04442238 -0.13855205 0.00000000 0.00000000 -1.29765820
|
|
34 0.00000000 0.00000000 1.06640542 0.81787614 0.00000000
|
|
35 0.09702111 -0.30594454 0.00000000 0.00000000 -2.90444945
|
|
36 1.05447162 -2.74090792 0.00000000 0.00000000 0.14384975
|
|
37 0.40862400 -1.24221409 0.00000000 0.00000000 0.10326048
|
|
38 -2.17558355 6.28749128 0.00000000 0.00000000 -0.31947332
|
|
39 0.04786908 -0.64006698 0.00000000 0.00000000 0.34414090
|
|
40 0.00000000 0.00000000 -0.44621060 0.58180129 0.00000000
|
|
41 0.00000000 0.00000000 0.58180129 0.44621060 0.00000000
|
|
42 -0.20168329 -0.08774412 0.00000000 0.00000000 -1.01731795
|
|
43 0.00000000 0.00000000 1.68426765 -2.19606863 0.00000000
|
|
44 0.00000000 0.00000000 -2.19606863 -1.68426765 0.00000000
|
|
45 0.73499997 0.32441207 0.00000000 0.00000000 3.85931647
|
|
46 0.00000000 0.00000000 -0.26666050 0.34769103 0.00000000
|
|
47 0.00000000 0.00000000 0.34769103 0.26666050 0.00000000
|
|
48 -0.26050088 -0.11618487 0.00000000 0.00000000 -0.98067718
|
|
49 0.01599762 -0.05880956 0.00000000 0.00000000 -0.00883723
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01801144 0.02348460 0.00000000
|
|
52 0.01599762 -0.05880956 0.00000000 0.00000000 -0.00883723
|
|
53 0.00000000 0.00000000 0.02348460 0.01801144 0.00000000
|
|
54 0.03229608 -0.05231173 0.00000000 0.00000000 0.01982150
|
|
55 0.35545644 -0.92684520 0.00000000 0.00000000 0.07959376
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.11695318 -0.15249193 0.00000000
|
|
58 0.35545644 -0.92684520 0.00000000 0.00000000 0.07959376
|
|
59 0.00000000 0.00000000 -0.15249193 -0.11695318 0.00000000
|
|
60 0.25119475 -0.97688227 0.00000000 0.00000000 -0.17859734
|
|
61 0.00000000 0.00000000 -0.65990817 0.86043547 0.00000000
|
|
62 0.00000000 0.00000000 0.38479844 0.29511991 0.00000000
|
|
63 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
|
|
64 0.00000000 0.00000000 -0.29511991 0.38479844 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.29796531 0.38850849 0.00000000
|
|
67 0.00000000 0.00000000 0.86043547 0.65990817 0.00000000
|
|
68 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
|
|
69 0.00000000 0.00000000 0.38850849 0.29796531 0.00000000
|
|
70 -0.29423215 -0.12563394 0.00000000 0.00000000 -1.48122592
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 -0.18067004 0.18092336 0.00000000
|
|
2 0.00000000 0.00000000 -0.08891316 0.10309987 0.00000000
|
|
3 0.00000000 0.00000000 0.59086400 -0.31125799 0.00000000
|
|
4 0.00000000 0.00000000 -0.03790856 0.13507711 0.00000000
|
|
5 -0.16270845 0.84169287 0.00000000 0.00000000 -0.09787107
|
|
6 -0.84169287 -0.16270845 0.00000000 0.00000000 -0.21296111
|
|
7 0.00000000 0.00000000 -0.74987057 -0.74940083 0.00000000
|
|
8 0.61819367 -3.19792368 0.00000000 0.00000000 0.37591916
|
|
9 3.19792368 0.61819367 0.00000000 0.00000000 0.81797573
|
|
10 0.00000000 0.00000000 2.88874127 2.82087482 0.00000000
|
|
11 -0.12973629 0.67112746 0.00000000 0.00000000 -0.07964473
|
|
12 -0.67112746 -0.12973629 0.00000000 0.00000000 -0.17330177
|
|
13 0.00000000 0.00000000 -0.46944659 -0.46578447 0.00000000
|
|
14 0.00000000 0.00000000 -0.04331915 0.04230070 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00842077 0.04356075 0.00000000 0.00000000 -0.04732284
|
|
17 0.00000000 0.00000000 -0.04331915 0.04230070 0.00000000
|
|
18 -0.04356075 -0.00842077 0.00000000 0.00000000 -0.10297142
|
|
19 0.00000000 0.00000000 0.06842675 -0.07965687 0.00000000
|
|
20 0.00000000 0.00000000 0.17740609 -0.27409774 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.05827842 -0.30147498 0.00000000 0.00000000 0.34179120
|
|
23 0.00000000 0.00000000 0.17740609 -0.27409774 0.00000000
|
|
24 0.30147498 0.05827842 0.00000000 0.00000000 0.74371551
|
|
25 0.00000000 0.00000000 -0.64953473 0.52222031 0.00000000
|
|
26 -0.24012827 1.24218659 0.00000000 0.00000000 -0.14402426
|
|
27 -0.55552273 -0.10738863 0.00000000 0.00000000 -0.14015113
|
|
28 0.00000000 0.00000000 -0.49417621 -0.50748730 0.00000000
|
|
29 -0.10738863 0.55552273 0.00000000 0.00000000 -0.06440961
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.10654050 0.55113536 0.00000000 0.00000000 -0.06390590
|
|
32 -1.24218659 -0.24012827 0.00000000 0.00000000 -0.31338745
|
|
33 0.00000000 0.00000000 -0.49417621 -0.50748730 0.00000000
|
|
34 -0.55113536 -0.10654050 0.00000000 0.00000000 -0.13905511
|
|
35 0.00000000 0.00000000 -1.10820769 -1.11892430 0.00000000
|
|
36 0.00000000 0.00000000 -0.25014269 0.18942397 0.00000000
|
|
37 0.00000000 0.00000000 -0.15471145 0.08444085 0.00000000
|
|
38 0.00000000 0.00000000 0.77883829 -0.32839423 0.00000000
|
|
39 0.00000000 0.00000000 -0.14966883 -0.01881684 0.00000000
|
|
40 0.38569225 -1.99519091 0.00000000 0.00000000 -0.26071227
|
|
41 1.99519091 0.38569225 0.00000000 0.00000000 -0.56729300
|
|
42 0.00000000 0.00000000 1.31046837 1.53044013 0.00000000
|
|
43 -1.45678522 7.53596841 0.00000000 0.00000000 0.99138865
|
|
44 -7.53596841 -1.45678522 0.00000000 0.00000000 2.15719745
|
|
45 0.00000000 0.00000000 -4.99648321 -5.76933439 0.00000000
|
|
46 0.27212878 -1.40772563 0.00000000 0.00000000 -0.20439478
|
|
47 1.40772563 0.27212878 0.00000000 0.00000000 -0.44474979
|
|
48 0.00000000 0.00000000 0.89300585 1.13251209 0.00000000
|
|
49 0.00000000 0.00000000 -0.03588787 0.05076293 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00136994 0.00708670 0.00000000 0.00000000 0.03823922
|
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|
50 -1.21926274 0.01156022 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.20333443 1.03123899 0.00000000
|
|
52 0.01001144 1.05591250 0.00000000 0.00000000 -0.46278557
|
|
53 0.00000000 0.00000000 1.03123899 0.20333443 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.94123942
|
|
55 0.00485667 0.51223554 0.00000000 0.00000000 0.30802736
|
|
56 0.59147866 -0.00560800 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.10043892 -0.50939000 0.00000000
|
|
58 -0.00485667 -0.51223554 0.00000000 0.00000000 0.30802736
|
|
59 0.00000000 0.00000000 -0.50939000 -0.10043892 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.49858976
|
|
61 0.00000000 0.00000000 -0.01226010 0.06217882 0.00000000
|
|
62 0.00000000 0.00000000 0.02780721 0.00548288 0.00000000
|
|
63 0.00000020 0.00002102 0.00000000 0.00000000 0.17439960
|
|
64 0.00000000 0.00000000 -0.00548288 0.02780721 0.00000000
|
|
65 0.00002427 -0.00000023 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00718250 0.03642704 0.00000000
|
|
67 0.00000000 0.00000000 0.06217882 0.01226010 0.00000000
|
|
68 -0.00000020 -0.00002102 0.00000000 0.00000000 0.17439960
|
|
69 0.00000000 0.00000000 0.03642704 0.00718250 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.50496098
|
|
61 62 63 64 65
|
|
1 -13.89149283 -4.07420336 0.00000000 0.00000000 2.36807277
|
|
2 3.06072144 0.87323589 0.00000000 0.00000000 -0.58036849
|
|
3 9.28667612 2.78184384 0.00000000 0.00000000 -1.48987797
|
|
4 3.65025352 1.05297751 0.00000000 0.00000000 -0.67679184
|
|
5 0.00000000 0.00000000 -0.89101118 -1.00876081 0.00000000
|
|
6 0.00000000 0.00000000 1.00876081 -0.89101118 0.00000000
|
|
7 -0.26913399 0.99528935 0.00000000 0.00000000 -0.65723478
|
|
8 0.00000000 0.00000000 5.87002120 6.64576098 0.00000000
|
|
9 0.00000000 0.00000000 -6.64576098 5.87002120 0.00000000
|
|
10 1.85871542 -6.33519416 0.00000000 0.00000000 3.99476239
|
|
11 0.00000000 0.00000000 -0.43489159 -0.49236374 0.00000000
|
|
12 0.00000000 0.00000000 0.49236374 -0.43489159 0.00000000
|
|
13 -0.11083052 0.52208572 0.00000000 0.00000000 -0.28511527
|
|
14 0.58134769 0.20329569 0.00000000 0.00000000 -0.07454924
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00062142 -0.00070354 0.00000000
|
|
17 0.58134769 0.20329569 0.00000000 0.00000000 -0.07454924
|
|
18 0.00000000 0.00000000 0.00070354 -0.00062142 0.00000000
|
|
19 0.55433479 0.09916312 0.00000000 0.00000000 -0.11835909
|
|
20 -0.93899621 -0.32053639 0.00000000 0.00000000 0.12820914
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00102715 0.00116289 0.00000000
|
|
23 -0.93899621 -0.32053639 0.00000000 0.00000000 0.12820914
|
|
24 0.00000000 0.00000000 -0.00116289 0.00102715 0.00000000
|
|
25 -0.90922653 -0.23216034 0.00000000 0.00000000 0.19825668
|
|
26 0.00000000 0.00000000 -3.28985766 -3.72462159 0.00000000
|
|
27 0.00000000 0.00000000 1.66570141 -1.47126907 0.00000000
|
|
28 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
|
29 0.00000000 0.00000000 -1.47126907 -1.66570141 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.47040124 -1.66471889 0.00000000
|
|
32 0.00000000 0.00000000 3.72462159 -3.28985766 0.00000000
|
|
33 -0.47540153 1.56028844 0.00000000 0.00000000 -0.99604079
|
|
34 0.00000000 0.00000000 1.66471889 -1.47040124 0.00000000
|
|
35 -1.05118215 3.52165934 0.00000000 0.00000000 -2.18729628
|
|
36 -0.49138560 7.95672837 0.00000000 0.00000000 12.30599895
|
|
37 0.16203292 -1.71922882 0.00000000 0.00000000 -2.72783896
|
|
38 0.21712711 -5.32615808 0.00000000 0.00000000 -8.20198554
|
|
39 0.18994752 -2.09960348 0.00000000 0.00000000 -3.23411201
|
|
40 0.00000000 0.00000000 -0.18016455 -0.20397380 0.00000000
|
|
41 0.00000000 0.00000000 0.20397380 -0.18016455 0.00000000
|
|
42 0.29749810 -0.58834240 0.00000000 0.00000000 0.56427827
|
|
43 0.00000000 0.00000000 1.27594332 1.44456281 0.00000000
|
|
44 0.00000000 0.00000000 -1.44456281 1.27594332 0.00000000
|
|
45 -2.08211717 3.85699825 0.00000000 0.00000000 -3.48232257
|
|
46 0.00000000 0.00000000 -0.07679438 -0.08694297 0.00000000
|
|
47 0.00000000 0.00000000 0.08694297 -0.07679438 0.00000000
|
|
48 0.18373167 -0.23920014 0.00000000 0.00000000 0.27273823
|
|
49 -0.01898822 -0.34567702 0.00000000 0.00000000 -0.51622439
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.01683990 0.01906534 0.00000000
|
|
52 -0.01898822 -0.34567702 0.00000000 0.00000000 -0.51622439
|
|
53 0.00000000 0.00000000 -0.01906534 0.01683990 0.00000000
|
|
54 0.08477187 -0.31730652 0.00000000 0.00000000 -0.47511230
|
|
55 0.02186714 0.54069815 0.00000000 0.00000000 0.82982984
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.01633925 -0.01849853 0.00000000
|
|
58 0.02186714 0.54069815 0.00000000 0.00000000 0.82982984
|
|
59 0.00000000 0.00000000 0.01849853 -0.01633925 0.00000000
|
|
60 -0.08105812 0.48611419 0.00000000 0.00000000 0.81344064
|
|
61 0.00000000 0.00000000 -0.73119061 -0.82781950 0.00000000
|
|
62 0.00000000 0.00000000 0.37021214 -0.32699838 0.00000000
|
|
63 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
|
64 0.00000000 0.00000000 -0.32699838 -0.37021214 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.31965559 -0.36189898 0.00000000
|
|
67 0.00000000 0.00000000 0.82781950 -0.73119061 0.00000000
|
|
68 0.50964988 -0.97461785 0.00000000 0.00000000 0.85706596
|
|
69 0.00000000 0.00000000 0.36189898 -0.31965559 0.00000000
|
|
70 1.18636927 -2.15110407 0.00000000 0.00000000 1.91584915
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.21429383 55.46115978 -53.52176871
|
|
2 0.00000000 0.00000000 0.28712773 -26.88565720 25.83631473
|
|
3 0.00000000 0.00000000 0.88617819 -32.66198766 31.79491730
|
|
4 0.00000000 0.00000000 0.18116273 -15.65133406 14.90247802
|
|
5 0.18313830 -0.30808139 0.00000000 0.00000000 0.00000000
|
|
6 0.30808139 0.18313830 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.99960464 -0.11189629 -0.03600297
|
|
8 -1.13929935 1.91656754 0.00000000 0.00000000 0.00000000
|
|
9 -1.91656754 -1.13929935 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 6.02598914 0.38605175 0.10920578
|
|
11 0.09941980 -0.16724733 0.00000000 0.00000000 0.00000000
|
|
12 0.16724733 0.09941980 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.59063451 -0.02137032 0.03567316
|
|
14 0.00000000 0.00000000 0.02365088 3.59178316 -3.44602152
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01354388 0.02278396 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.02365088 3.59178316 -3.44602152
|
|
18 -0.02278396 -0.01354388 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.06568226 3.57289412 -3.48791834
|
|
20 0.00000000 0.00000000 -0.07390211 3.33737347 -3.31065398
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01327776 -0.02233630 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.07390211 3.33737347 -3.31065398
|
|
24 0.02233630 0.01327776 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.14196479 3.40372214 -3.20829461
|
|
26 0.62524701 -1.05181147 0.00000000 0.00000000 0.00000000
|
|
27 0.47038439 0.27961896 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.46725819 -0.08480779 -0.03487469
|
|
29 0.27961896 -0.47038439 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.28548721 -0.48025615 0.00000000 0.00000000 0.00000000
|
|
32 1.05181147 0.62524701 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.46725819 -0.08480779 -0.03487469
|
|
34 0.48025615 0.28548721 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -3.30413844 -0.16333869 -0.03904688
|
|
36 0.00000000 0.00000000 1.13970072 53.20056871 55.77283359
|
|
37 0.00000000 0.00000000 -0.26545166 -25.79367298 -26.92698287
|
|
38 0.00000000 0.00000000 -0.83350740 -31.31859351 -33.11964671
|
|
39 0.00000000 0.00000000 -0.16317626 -15.02186635 -15.53803913
|
|
40 -0.68853225 1.15827202 0.00000000 0.00000000 0.00000000
|
|
41 -1.15827202 -0.68853225 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.29618591 0.11325721 -0.03138240
|
|
43 4.53861019 -7.63500211 0.00000000 0.00000000 0.00000000
|
|
44 7.63500211 4.53861019 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 7.96081489 -0.39009865 0.09327585
|
|
46 -0.34245681 0.57609232 0.00000000 0.00000000 0.00000000
|
|
47 -0.57609232 -0.34245681 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.73449836 0.01985973 0.03651385
|
|
49 0.00000000 0.00000000 -0.01859048 3.44601230 3.59159749
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00569895 0.00958697 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.01859048 3.44601230 3.59159749
|
|
53 -0.00958697 -0.00569895 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.07228052 3.42539287 3.63270825
|
|
55 0.00000000 0.00000000 0.06373285 3.19727215 3.44569109
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00523526 -0.00880693 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.06373285 3.19727215 3.44569109
|
|
59 0.00880693 0.00523526 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.13452211 3.26780726 3.34614489
|
|
61 -2.53931575 4.27172202 0.00000000 0.00000000 0.00000000
|
|
62 -1.91037217 -1.13561653 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
|
|
64 -1.13561653 1.91037217 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.13763618 1.91376969 0.00000000 0.00000000 0.00000000
|
|
67 -4.27172202 -2.53931575 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
|
|
69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49962463
|
|
2 0.05267211
|
|
3 0.25285711
|
|
4 0.35352351
|
|
5 0.45528997
|
|
6 0.45528997
|
|
7 0.45678684
|
|
8 0.57267300
|
|
9 0.57267300
|
|
10 0.77010173
|
|
11 1.11357378
|
|
12 1.23718270
|
|
13 1.81069059
|
|
14 1.81069059
|
|
15 1.88187193
|
|
16 1.89299038
|
|
17 1.89299038
|
|
18 1.97456243
|
|
19 1.99344626
|
|
20 2.05070223
|
|
21 2.05070223
|
|
22 2.06722769
|
|
23 2.06722769
|
|
24 2.11293255
|
|
25 2.11293255
|
|
26 2.17907633
|
|
27 2.17907633
|
|
28 2.55784211
|
|
29 3.09063141
|
|
30 3.16234462
|
|
31 4.43149703
|
|
32 4.43149703
|
|
33 4.49376782
|
|
34 4.49376782
|
|
35 4.49521995
|
|
36 4.62311725
|
|
37 6.05438775
|
|
38 6.05438775
|
|
39 6.05439885
|
|
40 6.05439885
|
|
41 6.05675728
|
|
42 6.05675728
|
|
43 6.06517895
|
|
44 6.08576201
|
|
45 6.08576201
|
|
46 6.08581040
|
|
47 6.08581040
|
|
48 6.08868759
|
|
49 6.08868759
|
|
50 6.12139804
|
|
51 8.06287243
|
|
52 8.10228545
|
|
53 8.10228545
|
|
54 8.11962588
|
|
55 8.11962588
|
|
56 8.16396173
|
|
57 8.16396173
|
|
58 8.19528283
|
|
59 8.19528283
|
|
60 8.43592871
|
|
61 9.65395341
|
|
62 9.69219187
|
|
63 9.70149501
|
|
64 9.70149501
|
|
65 9.73221838
|
|
66 9.74899804
|
|
67 9.74899804
|
|
68 9.84328307
|
|
69 22.45605608
|
|
70 22.74195859
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49962463
|
|
2 0.05267211
|
|
3 0.25285711
|
|
4 0.35352351
|
|
5 0.45528997
|
|
6 0.45528997
|
|
7 0.45678684
|
|
8 0.57267300
|
|
9 0.57267300
|
|
10 0.77010173
|
|
11 1.11357378
|
|
12 1.23718270
|
|
13 1.81069059
|
|
14 1.81069059
|
|
15 1.88187193
|
|
16 1.89299038
|
|
17 1.89299038
|
|
18 1.97456243
|
|
19 1.99344626
|
|
20 2.05070223
|
|
21 2.05070223
|
|
22 2.06722769
|
|
23 2.06722769
|
|
24 2.11293255
|
|
25 2.11293255
|
|
26 2.17907633
|
|
27 2.17907633
|
|
28 2.55784211
|
|
29 3.09063141
|
|
30 3.16234462
|
|
31 4.43149703
|
|
32 4.43149703
|
|
33 4.49376782
|
|
34 4.49376782
|
|
35 4.49521995
|
|
36 4.62311725
|
|
37 6.05438775
|
|
38 6.05438775
|
|
39 6.05439885
|
|
40 6.05439885
|
|
41 6.05675728
|
|
42 6.05675728
|
|
43 6.06517895
|
|
44 6.08576201
|
|
45 6.08576201
|
|
46 6.08581040
|
|
47 6.08581040
|
|
48 6.08868759
|
|
49 6.08868759
|
|
50 6.12139804
|
|
51 8.06287243
|
|
52 8.10228545
|
|
53 8.10228545
|
|
54 8.11962588
|
|
55 8.11962588
|
|
56 8.16396173
|
|
57 8.16396173
|
|
58 8.19528283
|
|
59 8.19528283
|
|
60 8.43592871
|
|
61 9.65395341
|
|
62 9.69219187
|
|
63 9.70149501
|
|
64 9.70149501
|
|
65 9.73221838
|
|
66 9.74899804
|
|
67 9.74899804
|
|
68 9.84328307
|
|
69 22.45605608
|
|
70 22.74195859
|
|
|
|
Total CPU time for UHF = 1.696 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.696 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.335259 | 9.122870 |
|
|
| 2 | 0.343367 | 9.343482 |
|
|
| 3 | 0.467144 | 12.711638 |
|
|
| 4 | 0.478881 | 13.031004 |
|
|
| 5 | 0.581407 | 15.820880 |
|
|
| 6 | 0.581407 | 15.820880 |
|
|
| 7 | 0.604220 | 16.441673 |
|
|
| 8 | 0.604220 | 16.441673 |
|
|
| 9 | 0.615279 | 16.742594 |
|
|
| 10 | 0.642054 | 17.471176 |
|
|
| 11 | 0.663595 | 18.057342 |
|
|
| 12 | 0.664951 | 18.094245 |
|
|
| 13 | 0.845580 | 23.009391 |
|
|
| 14 | 0.845580 | 23.009391 |
|
|
| 15 | 0.849506 | 23.116240 |
|
|
| 16 | 0.849506 | 23.116240 |
|
|
| 17 | 0.990947 | 26.965029 |
|
|
| 18 | 0.998226 | 27.163107 |
|
|
| 19 | 1.227228 | 33.394566 |
|
|
| 20 | 1.230594 | 33.486158 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.887827 0.788236 0.180436
|
|
3 -0.000000 -0.000000 0.511071 0.261194 0.081343
|
|
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 0.140912 -1.331967 -0.000000 1.793992 0.722644
|
|
8 1.331967 0.140912 0.000000 1.793992 0.722644
|
|
9 -0.000000 -0.000000 0.912311 0.832311 0.341402
|
|
10 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
11 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
12 -0.000000 0.000000 0.185657 0.034469 0.015280
|
|
13 -0.059317 0.042617 0.000000 0.005335 0.003007
|
|
14 -0.042617 -0.059317 -0.000000 0.005335 0.003007
|
|
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 0.236024 0.055707 0.037072
|
|
19 0.000000 -0.000000 -0.020228 0.000409 0.000335
|
|
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.122870 eV f = 0.0000 <S**2> = 0.2110
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692909
|
|
1B -> 2B = -0.692909
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.343482 eV f = 0.1804 <S**2> = 0.2060
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.693373
|
|
1A -> 7A = 0.116274
|
|
1B -> 2B = 0.693373
|
|
1B -> 7B = 0.116274
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.711638 eV f = 0.0813 <S**2> = 1.0277
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.696225
|
|
1B -> 3B = 0.696225
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.031004 eV f = 0.0000 <S**2> = 1.0010
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.698866
|
|
1B -> 3B = -0.698866
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.820880 eV f = 0.0000 <S**2> = 1.0722
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.661418
|
|
1A -> 6A = -0.154806
|
|
1A -> 8A = 0.184648
|
|
1B -> 5B = 0.674693
|
|
1B -> 8B = -0.152590
|
|
1B -> 9B = -0.118528
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.820880 eV f = 0.0000 <S**2> = 1.0722
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.154806
|
|
1A -> 6A = -0.661418
|
|
1A -> 9A = 0.184648
|
|
1B -> 6B = 0.674693
|
|
1B -> 8B = 0.118528
|
|
1B -> 9B = -0.152590
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.441673 eV f = 0.7226 <S**2> = 0.9410
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.572742
|
|
1A -> 6A = 0.349322
|
|
1A -> 8A = 0.196060
|
|
1A -> 9A = -0.101738
|
|
1B -> 5B = -0.420148
|
|
1B -> 6B = 0.523006
|
|
1B -> 8B = 0.219370
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.441673 eV f = 0.7226 <S**2> = 0.9410
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.349322
|
|
1A -> 6A = -0.572742
|
|
1A -> 8A = 0.101738
|
|
1A -> 9A = 0.196060
|
|
1B -> 5B = -0.523006
|
|
1B -> 6B = -0.420148
|
|
1B -> 9B = 0.219370
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.742594 eV f = 0.3414 <S**2> = 1.0802
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.126803
|
|
1A -> 3A = 0.106475
|
|
1A -> 4A = -0.144719
|
|
1A -> 7A = -0.656785
|
|
1A -> 10A = 0.134907
|
|
1B -> 2B = 0.126803
|
|
1B -> 3B = -0.106475
|
|
1B -> 4B = -0.144719
|
|
1B -> 7B = -0.656785
|
|
1B -> 10B = -0.134907
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.471176 eV f = 0.0000 <S**2> = 0.8627
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.112926
|
|
1A -> 4A = 0.228138
|
|
1A -> 7A = 0.644441
|
|
1A -> 10A = -0.130060
|
|
1B -> 2B = 0.112926
|
|
1B -> 4B = -0.228138
|
|
1B -> 7B = -0.644441
|
|
1B -> 10B = -0.130060
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.057342 eV f = 0.0000 <S**2> = 0.8573
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.662850
|
|
1A -> 7A = -0.223669
|
|
1B -> 4B = -0.662850
|
|
1B -> 7B = 0.223669
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.094245 eV f = 0.0153 <S**2> = 0.8458
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.686354
|
|
1A -> 7A = -0.149589
|
|
1B -> 4B = 0.686354
|
|
1B -> 7B = -0.149589
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.009391 eV f = 0.0030 <S**2> = 1.0582
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.212315
|
|
1A -> 8A = -0.627063
|
|
1A -> 9A = -0.238700
|
|
1B -> 5B = -0.221586
|
|
1B -> 8B = -0.502115
|
|
1B -> 9B = -0.445046
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.009391 eV f = 0.0030 <S**2> = 1.0582
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.212315
|
|
1A -> 8A = 0.238700
|
|
1A -> 9A = -0.627063
|
|
1B -> 6B = -0.221586
|
|
1B -> 8B = 0.445046
|
|
1B -> 9B = -0.502115
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.116240 eV f = 0.0000 <S**2> = 0.9285
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.180522
|
|
1A -> 8A = 0.613673
|
|
1A -> 9A = 0.291992
|
|
1B -> 5B = -0.193931
|
|
1B -> 8B = -0.470743
|
|
1B -> 9B = -0.490158
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.116240 eV f = 0.0000 <S**2> = 0.9285
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.180522
|
|
1A -> 8A = -0.291992
|
|
1A -> 9A = 0.613673
|
|
1B -> 6B = -0.193931
|
|
1B -> 8B = 0.490158
|
|
1B -> 9B = -0.470743
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 26.965029 eV f = 0.0000 <S**2> = 1.1322
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.149337
|
|
1A -> 10A = -0.683158
|
|
1B -> 7B = 0.149337
|
|
1B -> 10B = -0.683158
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 27.163107 eV f = 0.0371 <S**2> = 0.8599
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.145586
|
|
1A -> 10A = 0.684497
|
|
1B -> 7B = 0.145586
|
|
1B -> 10B = -0.684497
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.394566 eV f = 0.0003 <S**2> = 1.0474
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.681982
|
|
1A -> 12A = 0.156999
|
|
1B -> 11B = 0.681982
|
|
1B -> 12B = 0.156999
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.486158 eV f = 0.0000 <S**2> = 0.9620
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.677346
|
|
1A -> 12A = -0.177861
|
|
1B -> 11B = 0.677346
|
|
1B -> 12B = 0.177861
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107172
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 19.527 seconds
|
|
|