2609 lines
185 KiB
Plaintext
2609 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000152 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 4.275823 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.7636646826
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------------------
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Nuclear repulsion energy = 0.1735007248
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.980 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 | -0.8141290197 | -0.4033261731 | 1.000000 |
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| 2 | -0.8716794129 | -0.4081869803 | 0.075347 |
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| 3 | -0.9485816396 | -0.5017961307 | 0.075561 |
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| 4 | -0.9900394945 | -0.5753682584 | 0.035559 |
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| 5 | -0.9985118090 | -0.6052161383 | 0.012753 |
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| 6 | -0.9997955218 | -0.6167091263 | 0.004694 |
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| 7 | -0.9999835820 | -0.6213065773 | 0.001967 |
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| 8 | -1.0000116954 | -0.6231734605 | 0.000812 |
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| 9 | -1.0000159990 | -0.6239328696 | 0.000333 |
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| 10 | -1.0000166695 | -0.6242411360 | 0.000136 |
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| 11 | -1.0000167752 | -0.6243659381 | 0.000055 |
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| 12 | -1.0000167920 | -0.6244163459 | 0.000022 |
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| 13 | -1.0000167947 | -0.6244366673 | 0.000009 |
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| 14 | -1.0000167951 | -0.6244448477 | 0.000004 |
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| 15 | -1.0000167952 | -0.6244481370 | 0.000001 |
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| 16 | -1.0000167952 | -0.6244494584 | 0.000001 |
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| 17 | -1.0000167952 | -0.6244499890 | 0.000000 |
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| 18 | -1.0000167952 | -0.6244502019 | 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: -1.3472059183 au
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One-electron a energy: -0.6736029592 au
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One-electron b energy: -0.6736029592 au
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Kinetic energy: 0.9986998169 au
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Kinetic a energy: 0.4993499085 au
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Kinetic b energy: 0.4993499085 au
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Potential energy: -2.3459057352 au
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Potential a energy: -1.1729528676 au
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Potential b energy: -1.1729528676 au
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-------------------------------------------------
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Two-electron energy: 0.1736883983 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1736883983 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7981386002 au
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Hartree aa energy: 0.3122251009 au
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Hartree ab energy: 0.1736883983 au
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Hartree bb energy: 0.3122251009 au
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Exchange energy: -0.6244502019 au
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Exchange a energy: -0.3122251009 au
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Exchange b energy: -0.3122251009 au
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-------------------------------------------------
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Electronic energy: -1.1735175200 au
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Nuclear repulsion: 0.1735007248 au
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UHF energy: -1.0000167952 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603368 eV
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UHF LUMO a energy: 1.301487 eV
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UHF HOMOa-LUMOa gap: 14.904855 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603368 eV
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UHF LUMO b energy: 1.301487 eV
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UHF HOMOb-LUMOb gap : 14.904855 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.232052
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<S**2> (exact) : 0.000000
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<S**2> : 0.995514
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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 1.01023820 0.07583928 -0.07903196 -0.01193272 0.14055509
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2 -0.00495565 -0.00482152 -0.24498289 -0.02361458 0.04241844
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3 -0.00752427 0.09282872 2.63545260 0.16124929 -0.34470082
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4 -0.00249099 -0.01252919 -2.06624095 -0.29022088 0.06414823
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00017814 -0.00609221 0.04089619 0.05045580 -0.58405822
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.00064326 0.01834010 -0.14713358 -0.17468282 2.11343765
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00028297 -0.02244311 0.07559067 0.13599138 -1.16698041
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14 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00071778 -0.00087441 -0.02404395 -0.00139337 0.00221578
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00070987 -0.00172092 -0.02428470 0.00203737 0.00760684
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20 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00090210 -0.01193091 -0.27892234 -0.00568369 0.05760896
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00093945 -0.00953932 -0.27749244 -0.01851780 0.03353604
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00011623 -0.00381394 0.02675432 0.03280953 -0.37949335
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00026473 -0.00816091 0.05985723 0.07149453 -0.85100297
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36 0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
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37 -0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
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38 -0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074
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39 -0.00052009 -0.87147621 0.26274640 1.87072792 0.45314136
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 -0.00017439 -0.00305875 -0.01178682 0.00814705 0.48986013
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00016192 0.01111709 0.04763004 -0.02889808 -1.78724333
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
48 -0.00060018 -0.00425003 -0.00361818 0.01397541 0.90188680
|
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49 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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52 0.00009214 -0.00879093 0.00073764 0.02547700 0.00570671
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00004365 -0.00884313 -0.00272548 0.02487680 0.01226465
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55 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00012820 -0.07815969 -0.00617249 0.32320577 0.11109556
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00049350 -0.07794111 0.00696615 0.32558527 0.08191349
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00002990 -0.00202826 -0.00756332 0.00549324 0.31930008
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00016950 -0.00455364 -0.01867375 0.01194711 0.71667094
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.08028101
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08423194
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.68156956
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.56087722
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5 -0.48961231 0.52079636 0.02678921 0.14783450 0.00000000
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6 0.52079636 0.48961231 0.14783450 -0.02678921 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.36895688
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8 1.76763153 -1.88021429 -0.09639406 -0.53194436 0.00000000
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9 -1.88021429 -1.76763153 -0.53194436 0.09639406 0.00000000
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|
10 0.00000000 0.00000000 0.00000000 0.00000000 1.32251364
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11 -0.99690421 1.06039834 0.06231187 0.34386398 0.00000000
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12 1.06039834 0.99690421 0.34386398 -0.06231187 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.93252318
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00021981 -0.00023381 0.00025013 0.00138035 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00154203
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|
18 -0.00023381 -0.00021981 0.00138035 -0.00025013 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01098328
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00096108 0.00102229 -0.00111236 -0.00613848 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08772061
|
|
24 0.00102229 0.00096108 -0.00613848 0.00111236 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04206924
|
|
26 -0.71274888 0.75814479 0.03870430 0.21358714 0.00000000
|
|
27 0.33905266 0.31875099 0.09551907 -0.01730909 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
|
|
29 -0.31875099 0.33905266 0.01730909 0.09551907 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.31883477 0.33914177 0.01721791 0.09501590 0.00000000
|
|
32 0.75814479 0.71274888 0.21358714 -0.03870430 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23823641
|
|
34 0.33914177 0.31883477 0.09501590 -0.01721791 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.52962842
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.04561131
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08819144
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.67537476
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.56286692
|
|
40 -0.14229770 0.15136082 -0.13684842 -0.75518911 0.00000000
|
|
41 0.15136082 0.14229770 -0.75518911 0.13684842 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57942397
|
|
43 0.51843872 -0.55145876 0.49842603 2.75053155 0.00000000
|
|
44 -0.55145876 -0.51843872 2.75053155 -0.49842603 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10823867
|
|
46 -0.25441509 0.27061912 -0.26830177 -1.48060580 0.00000000
|
|
47 0.27061912 0.25441509 -1.48060580 0.26830177 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26950825
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00085676 0.00091133 0.00005598 0.00030892 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00191059
|
|
53 0.00091133 0.00085676 0.00030892 -0.00005598 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00883111
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00365962 -0.00389271 -0.00024312 -0.00134165 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07913902
|
|
59 -0.00389271 -0.00365962 -0.00134165 0.00024312 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04657570
|
|
61 -0.20847518 0.22175323 -0.19956148 -1.10126700 0.00000000
|
|
62 0.09917106 0.09323293 -0.49250157 0.08924661 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
|
|
64 -0.09323293 0.09917106 -0.08924661 -0.49250157 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.09354855 0.09950678 -0.08922699 -0.49239335 0.00000000
|
|
67 0.22175323 0.20847518 -1.10126700 0.19956148 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37622739
|
|
69 0.09950678 0.09354855 -0.49239335 0.08922699 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83915973
|
|
11 12 13 14 15
|
|
1 2.84056826 -0.64986372 -0.06899463 0.00000000 0.00000000
|
|
2 1.27218295 -0.36396145 -0.09596024 0.00000000 0.00000000
|
|
3 -6.65314753 1.64411464 0.23818730 0.00000000 0.00000000
|
|
4 0.72191887 -0.33030872 -0.03406482 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -2.15128485 0.05671477
|
|
6 0.00000000 0.00000000 0.00000000 0.05671477 2.15128485
|
|
7 -0.04410810 -0.09484455 -1.71330028 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 8.16675117 -0.21530176
|
|
9 0.00000000 0.00000000 0.00000000 -0.21530176 -8.16675117
|
|
10 0.16777956 0.35608504 6.50810079 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -1.55128369 0.04089681
|
|
12 0.00000000 0.00000000 0.00000000 0.04089681 1.55128369
|
|
13 0.00879791 -0.11567096 -1.19586960 0.00000000 0.00000000
|
|
14 0.05857965 -0.01389996 -0.00798719 0.00000000 0.00000000
|
|
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31 32 33 34 35
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14 0.01999616 1.05965821 0.00000000 0.00000000 0.58506251
|
|
15 -1.22358791 0.02308957 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.38534535 1.16076985 0.00000000
|
|
17 -0.01999616 -1.05965821 0.00000000 0.00000000 0.58506251
|
|
18 0.00000000 0.00000000 1.16076985 -0.38534535 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.18009435
|
|
20 -0.00974262 -0.51629144 0.00000000 0.00000000 -0.28937762
|
|
21 0.59616201 -0.01124980 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.18776130 -0.56559046 0.00000000
|
|
23 0.00974262 0.51629144 0.00000000 0.00000000 -0.28937762
|
|
24 0.00000000 0.00000000 -0.56559046 0.18776130 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.57400799
|
|
26 0.00000000 0.00000000 -0.00001104 -0.00003324 0.00000000
|
|
27 0.00000000 0.00000000 -0.00001487 0.00000494 0.00000000
|
|
28 0.00000018 0.00000949 0.00000000 0.00000000 0.00644598
|
|
29 0.00000000 0.00000000 -0.00000494 -0.00001487 0.00000000
|
|
30 -0.00001095 0.00000021 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00001121 -0.00003376 0.00000000
|
|
32 0.00000000 0.00000000 -0.00003324 0.00001104 0.00000000
|
|
33 -0.00000018 -0.00000949 0.00000000 0.00000000 0.00644598
|
|
34 0.00000000 0.00000000 -0.00003376 0.00001121 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01698477
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.43504451
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.16819953
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.26134670
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09314857
|
|
40 0.00000000 0.00000000 0.00657629 0.01980964 0.00000000
|
|
41 0.00000000 0.00000000 0.01980964 -0.00657629 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12381825
|
|
43 0.00000000 0.00000000 -0.01502693 -0.04526540 0.00000000
|
|
44 0.00000000 0.00000000 -0.04526540 0.01502693 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.29716606
|
|
46 0.00000000 0.00000000 0.00374255 0.01127363 0.00000000
|
|
47 0.00000000 0.00000000 0.01127363 -0.00374255 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.07448069
|
|
49 0.00003504 0.00185710 0.00000000 0.00000000 0.15625995
|
|
50 -0.00214439 0.00004047 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.01329271 -0.04004143 0.00000000
|
|
52 -0.00003504 -0.00185710 0.00000000 0.00000000 0.15625995
|
|
53 0.00000000 0.00000000 -0.04004143 0.01329271 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.34478045
|
|
55 -0.00001661 -0.00088003 0.00000000 0.00000000 -0.09549427
|
|
56 0.00101617 -0.00001918 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00629909 0.01897465 0.00000000
|
|
58 0.00001661 0.00088003 0.00000000 0.00000000 -0.09549427
|
|
59 0.00000000 0.00000000 0.01897465 -0.00629909 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.14223949
|
|
61 0.00000000 0.00000000 0.00509018 0.01533306 0.00000000
|
|
62 0.00000000 0.00000000 0.00685715 -0.00227640 0.00000000
|
|
63 -0.00000010 -0.00000534 0.00000000 0.00000000 0.04604880
|
|
64 0.00000000 0.00000000 0.00227640 0.00685715 0.00000000
|
|
65 0.00000616 -0.00000012 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00231955 0.00698714 0.00000000
|
|
67 0.00000000 0.00000000 0.01533306 -0.00509018 0.00000000
|
|
68 0.00000010 0.00000534 0.00000000 0.00000000 0.04604880
|
|
69 0.00000000 0.00000000 0.00698714 -0.00231955 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.10501931
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.42866909
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.15793817
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.28325173
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.07258224
|
|
5 0.00000000 0.00000000 0.00767765 -0.01835192 0.00000000
|
|
6 0.00000000 0.00000000 0.01835192 0.00767765 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.14487662
|
|
8 0.00000000 0.00000000 -0.01660349 0.03968738 0.00000000
|
|
9 0.00000000 0.00000000 -0.03968738 -0.01660349 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.33902273
|
|
11 0.00000000 0.00000000 0.00442350 -0.01057351 0.00000000
|
|
12 0.00000000 0.00000000 0.01057351 0.00442350 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.09153602
|
|
14 -0.00003014 0.00187012 0.00000000 0.00000000 0.17800706
|
|
15 -0.00215943 -0.00003480 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.01639874 0.03919797 0.00000000
|
|
17 0.00003014 -0.00187012 0.00000000 0.00000000 0.17800706
|
|
18 0.00000000 0.00000000 -0.03919797 -0.01639874 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.32583476
|
|
20 0.00001502 -0.00093179 0.00000000 0.00000000 -0.06487611
|
|
21 0.00107594 0.00001734 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00817064 -0.01953031 0.00000000
|
|
23 -0.00001502 0.00093179 0.00000000 0.00000000 -0.06487611
|
|
24 0.00000000 0.00000000 0.01953031 0.00817064 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.18871583
|
|
26 0.00000000 0.00000000 0.00527636 -0.01261210 0.00000000
|
|
27 0.00000000 0.00000000 0.00564030 0.00235966 0.00000000
|
|
28 0.00000009 -0.00000544 0.00000000 0.00000000 0.05011875
|
|
29 0.00000000 0.00000000 0.00235966 -0.00564030 0.00000000
|
|
30 0.00000629 0.00000010 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00241267 -0.00576700 0.00000000
|
|
32 0.00000000 0.00000000 0.01261210 0.00527636 0.00000000
|
|
33 -0.00000009 0.00000544 0.00000000 0.00000000 0.05011875
|
|
34 0.00000000 0.00000000 0.00576700 0.00241267 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.11590552
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08332224
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02110707
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.09643100
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.02044632
|
|
40 0.00000000 0.00000000 -0.00053936 0.00128925 0.00000000
|
|
41 0.00000000 0.00000000 -0.00128925 -0.00053936 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.08693715
|
|
43 0.00000000 0.00000000 0.00123115 -0.00294283 0.00000000
|
|
44 0.00000000 0.00000000 0.00294283 0.00123115 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.21861065
|
|
46 0.00000000 0.00000000 -0.00032793 0.00078385 0.00000000
|
|
47 0.00000000 0.00000000 -0.00078385 -0.00032793 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.05874349
|
|
49 0.01707417 -1.05936194 0.00000000 0.00000000 -0.59097780
|
|
50 1.22324581 0.01971555 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.47188062 1.12793793 0.00000000
|
|
52 -0.01707417 1.05936194 0.00000000 0.00000000 -0.59097780
|
|
53 0.00000000 0.00000000 -1.12793793 -0.47188062 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.17420279
|
|
55 -0.00828101 0.51379310 0.00000000 0.00000000 0.27905056
|
|
56 -0.59327716 -0.00956209 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.22888818 -0.54711224 0.00000000
|
|
58 0.00828101 -0.51379310 0.00000000 0.00000000 0.27905056
|
|
59 0.00000000 0.00000000 0.54711224 0.22888818 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.58408203
|
|
61 0.00000000 0.00000000 -0.00040338 0.00096420 0.00000000
|
|
62 0.00000000 0.00000000 -0.00043120 -0.00018040 0.00000000
|
|
63 -0.00000017 0.00001043 0.00000000 0.00000000 0.03366597
|
|
64 0.00000000 0.00000000 -0.00018040 0.00043120 0.00000000
|
|
65 -0.00001205 -0.00000019 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00018932 0.00045253 0.00000000
|
|
67 0.00000000 0.00000000 -0.00096420 -0.00040338 0.00000000
|
|
68 0.00000017 -0.00001043 0.00000000 0.00000000 0.03366597
|
|
69 0.00000000 0.00000000 -0.00045253 -0.00018932 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.07935274
|
|
61 62 63 64 65
|
|
1 -14.01652347 0.00000000 0.00000000 -4.84721406 -1.13085373
|
|
2 3.18996932 0.00000000 0.00000000 1.00707135 0.22904209
|
|
3 9.24786411 0.00000000 0.00000000 3.32915077 0.75185476
|
|
4 3.71435500 0.00000000 0.00000000 1.22017817 0.28831079
|
|
5 0.00000000 -1.33771961 -0.06145295 0.00000000 0.00000000
|
|
6 0.00000000 0.06145295 -1.33771961 0.00000000 0.00000000
|
|
7 0.10937213 0.00000000 0.00000000 -0.66615546 1.03843727
|
|
8 0.00000000 8.84994055 0.40655376 0.00000000 0.00000000
|
|
9 0.00000000 -0.40655376 8.84994055 0.00000000 0.00000000
|
|
10 -0.81791526 0.00000000 0.00000000 4.42715964 -6.75767583
|
|
11 0.00000000 -0.65324611 -0.03000920 0.00000000 0.00000000
|
|
12 0.00000000 0.03000920 -0.65324611 0.00000000 0.00000000
|
|
13 0.04983176 0.00000000 0.00000000 -0.33253969 0.49802332
|
|
14 0.54476489 0.00000000 0.00000000 0.22450794 0.05788270
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00135225 -0.00006212 0.00000000 0.00000000
|
|
17 0.54476489 0.00000000 0.00000000 0.22450794 0.05788270
|
|
18 0.00000000 0.00006212 -0.00135225 0.00000000 0.00000000
|
|
19 0.55982425 0.00000000 0.00000000 0.19904380 0.05486827
|
|
20 -0.90845807 0.00000000 0.00000000 -0.34949467 -0.07645260
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00111777 0.00005135 0.00000000 0.00000000
|
|
23 -0.90845807 0.00000000 0.00000000 -0.34949467 -0.07645260
|
|
24 0.00000000 -0.00005135 0.00111777 0.00000000 0.00000000
|
|
25 -0.92019429 0.00000000 0.00000000 -0.33087407 -0.07603495
|
|
26 0.00000000 -4.96380559 -0.22803021 0.00000000 0.00000000
|
|
27 0.00000000 0.10197821 -2.21988135 0.00000000 0.00000000
|
|
28 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
|
29 0.00000000 -2.21988135 -0.10197821 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -2.21958680 -0.10196468 0.00000000 0.00000000
|
|
32 0.00000000 0.22803021 -4.96380559 0.00000000 0.00000000
|
|
33 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
|
34 0.00000000 0.10196468 -2.21958680 0.00000000 0.00000000
|
|
35 0.46994966 0.00000000 0.00000000 -2.48258858 3.77950714
|
|
36 -5.02625046 0.00000000 0.00000000 11.20054792 8.37592455
|
|
37 1.21659904 0.00000000 0.00000000 -2.49572247 -1.86447026
|
|
38 3.22059586 0.00000000 0.00000000 -7.43017599 -5.56474461
|
|
39 1.37859717 0.00000000 0.00000000 -2.92140359 -2.22797481
|
|
40 0.00000000 -0.25778850 -0.01184244 0.00000000 0.00000000
|
|
41 0.00000000 0.01184244 -0.25778850 0.00000000 0.00000000
|
|
42 -0.06470980 0.00000000 0.00000000 0.29764774 -0.42986080
|
|
43 0.00000000 1.81389650 0.08332784 0.00000000 0.00000000
|
|
44 0.00000000 -0.08332784 1.81389650 0.00000000 0.00000000
|
|
45 0.57186177 0.00000000 0.00000000 -2.15787395 3.08729091
|
|
46 0.00000000 -0.12195369 -0.00560238 0.00000000 0.00000000
|
|
47 0.00000000 0.00560238 -0.12195369 0.00000000 0.00000000
|
|
48 -0.03657651 0.00000000 0.00000000 0.11972490 -0.18659053
|
|
49 0.16510076 0.00000000 0.00000000 -0.44819950 -0.35389144
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00761966 0.00035004 0.00000000 0.00000000
|
|
52 0.16510076 0.00000000 0.00000000 -0.44819950 -0.35389144
|
|
53 0.00000000 -0.00035004 0.00761966 0.00000000 0.00000000
|
|
54 0.19691060 0.00000000 0.00000000 -0.47273578 -0.30785478
|
|
55 -0.29673265 0.00000000 0.00000000 0.72400940 0.56889841
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00622206 -0.00028583 0.00000000 0.00000000
|
|
58 -0.29673265 0.00000000 0.00000000 0.72400940 0.56889841
|
|
59 0.00000000 0.00028583 -0.00622206 0.00000000 0.00000000
|
|
60 -0.31960397 0.00000000 0.00000000 0.74636520 0.53041148
|
|
61 0.00000000 -1.03109702 -0.04736714 0.00000000 0.00000000
|
|
62 0.00000000 0.02118323 -0.46112060 0.00000000 0.00000000
|
|
63 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
|
64 0.00000000 -0.46112060 -0.02118323 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.45952811 -0.02111007 0.00000000 0.00000000
|
|
67 0.00000000 0.04736714 -1.03109702 0.00000000 0.00000000
|
|
68 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
|
69 0.00000000 0.02111007 -0.45952811 0.00000000 0.00000000
|
|
70 -0.33460741 0.00000000 0.00000000 1.23659979 -1.76244984
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.33896600 54.41720575 54.00567409
|
|
2 0.00000000 0.00000000 -0.09654269 -26.43519446 -26.10015417
|
|
3 0.00000000 0.00000000 -0.16406360 -31.96483181 -32.00188736
|
|
4 0.00000000 0.00000000 -0.17319430 -15.36332252 -15.07558790
|
|
5 -0.08711889 -0.31278365 0.00000000 0.00000000 0.00000000
|
|
6 0.31278365 -0.08711889 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.81979369 0.06337841 -0.01132305
|
|
8 0.54883882 1.97050049 0.00000000 0.00000000 0.00000000
|
|
9 -1.97050049 0.54883882 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 4.83316531 -0.23018700 0.03494475
|
|
11 -0.04394845 -0.15778847 0.00000000 0.00000000 0.00000000
|
|
12 0.15778847 -0.04394845 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.45414649 0.02888116 0.01598439
|
|
14 0.00000000 0.00000000 -0.03329479 3.54252203 3.48212366
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00197286 0.00708319 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.03329479 3.54252203 3.48212366
|
|
18 -0.00708319 0.00197286 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.03744778 3.52693468 3.49491240
|
|
20 0.00000000 0.00000000 0.04182145 3.25518636 3.30583765
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00164230 -0.00589636 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.04182145 3.25518636 3.30583765
|
|
24 0.00589636 -0.00164230 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.01976833 3.27532682 3.29118192
|
|
26 -0.30402621 -1.09154780 0.00000000 0.00000000 0.00000000
|
|
27 0.48815501 -0.13596466 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.16976441 0.04296921 -0.00401038
|
|
29 -0.13596466 -0.48815501 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.13639043 -0.48968368 0.00000000 0.00000000 0.00000000
|
|
32 1.09154780 -0.30402621 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.16976441 0.04296921 -0.00401038
|
|
34 0.48968368 -0.13639043 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.63177574 0.10594996 -0.01870502
|
|
36 0.00000000 0.00000000 0.21978998 53.04695357 -55.35563355
|
|
37 0.00000000 0.00000000 -0.01847012 -25.77235818 26.75527215
|
|
38 0.00000000 0.00000000 -0.23013405 -31.15217333 32.79408171
|
|
39 0.00000000 0.00000000 0.02358571 -14.98092061 15.45689217
|
|
40 0.35823172 1.28616227 0.00000000 0.00000000 0.00000000
|
|
41 -1.28616227 0.35823172 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.36870550 -0.06368351 -0.00972825
|
|
43 -2.37567241 -8.52939611 0.00000000 0.00000000 0.00000000
|
|
44 8.52939611 -2.37567241 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.58587496 0.23115131 0.02914617
|
|
46 0.17655503 0.63388697 0.00000000 0.00000000 0.00000000
|
|
47 -0.63388697 0.17655503 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.71336466 -0.02849654 0.01670409
|
|
49 0.00000000 0.00000000 0.00397364 3.45398917 -3.56977638
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00051172 0.00183725 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00397364 3.45398917 -3.56977638
|
|
53 -0.00183725 0.00051172 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.04832984 3.43806418 -3.58218659
|
|
55 0.00000000 0.00000000 0.00687268 3.17096654 -3.38622770
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00042104 -0.00151165 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.00687268 3.17096654 -3.38622770
|
|
59 0.00151165 -0.00042104 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.05189938 3.19147992 -3.37207383
|
|
61 1.33170237 4.78122191 0.00000000 0.00000000 0.00000000
|
|
62 -2.13822744 0.59555540 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.11878801 -0.04308919 -0.00292794
|
|
64 0.59555540 2.13822744 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.59566207 2.13861040 0.00000000 0.00000000 0.00000000
|
|
67 -4.78122191 1.33170237 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.11878801 -0.04308919 -0.00292794
|
|
69 -2.13861040 0.59566207 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.74896898 -0.10645997 -0.01603336
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.01150676 -0.72767313 0.07559090 -0.04690866 0.16892916
|
|
2 0.00106784 -0.01965647 0.00424597 0.36183896 0.09960743
|
|
3 0.00501500 0.77198674 -0.05343680 -2.99334988 -0.84144074
|
|
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41 0.00000000 0.00000000 0.00000000 -0.15899585 2.14615083
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42 0.04410810 0.09484455 1.71330028 0.00000000 0.00000000
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60 0.93795495 -0.24756641 -0.13356881 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 3.17226651 0.23501480
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62 0.00000000 0.00000000 0.00000000 -0.10510181 1.41868071
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63 0.02959088 0.06106832 1.13165580 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 1.41868071 0.10510181
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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 1.41896415 0.10512281
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67 0.00000000 0.00000000 0.00000000 -0.23501480 3.17226651
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68 0.02959088 0.06106832 1.13165580 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.10512281 1.41896415
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70 0.06773012 0.14072929 2.53391588 0.00000000 0.00000000
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16 17 18 19 20
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28 0.00000000 0.00000000 -1.03747568 0.00000363 0.00000000
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29 1.44098320 0.01446119 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000419
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33 0.00000000 0.00000000 -1.03747568 -0.00000363 -0.00000000
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35 0.00000000 0.00000000 -2.31460132 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.06072927 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.17734009 0.00000000 0.00000000
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43 2.50182463 0.02510742 0.00000000 0.00000000 0.00000000
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51 0.01322194 0.00013269 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000001 -0.00001071
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|
|
65 0.00000629 0.00000014 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00293733 0.00551828 0.00000000
|
|
67 0.00000000 0.00000000 -0.01206815 -0.00642377 0.00000000
|
|
68 -0.00000012 0.00000544 0.00000000 0.00000000 0.05011875
|
|
69 0.00000000 0.00000000 -0.00551828 -0.00293733 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.11590552
|
|
61 62 63 64 65
|
|
1 5.02625046 0.00000000 0.00000000 -11.20054792 -8.37592455
|
|
2 -1.21659904 0.00000000 0.00000000 2.49572247 1.86447026
|
|
3 -3.22059586 -0.00000000 -0.00000000 7.43017599 5.56474461
|
|
4 -1.37859717 0.00000000 0.00000000 2.92140359 2.22797481
|
|
5 0.00000000 0.05759555 -0.25155100 0.00000000 0.00000000
|
|
6 0.00000000 -0.25155100 -0.05759555 0.00000000 0.00000000
|
|
7 -0.06470980 0.00000000 0.00000000 0.29764774 -0.42986080
|
|
8 0.00000000 -0.40526387 1.77000713 0.00000000 0.00000000
|
|
9 0.00000000 1.77000713 0.40526387 0.00000000 0.00000000
|
|
10 0.57186177 0.00000000 0.00000000 -2.15787395 3.08729091
|
|
11 0.00000000 0.02724710 -0.11900288 0.00000000 0.00000000
|
|
12 0.00000000 -0.11900288 -0.02724710 0.00000000 0.00000000
|
|
13 -0.03657651 0.00000000 0.00000000 0.11972490 -0.18659053
|
|
14 -0.16510076 0.00000000 0.00000000 0.44819950 0.35389144
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00170240 -0.00743529 0.00000000 0.00000000
|
|
17 -0.16510076 0.00000000 0.00000000 0.44819950 0.35389144
|
|
18 0.00000000 -0.00743529 -0.00170240 0.00000000 0.00000000
|
|
19 -0.19691060 0.00000000 0.00000000 0.47273578 0.30785478
|
|
20 0.29673265 0.00000000 0.00000000 -0.72400940 -0.56889841
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00139014 0.00607151 0.00000000 0.00000000
|
|
23 0.29673265 0.00000000 0.00000000 -0.72400940 -0.56889841
|
|
24 0.00000000 0.00607151 0.00139014 0.00000000 0.00000000
|
|
25 0.31960397 0.00000000 0.00000000 -0.74636520 -0.53041148
|
|
26 0.00000000 0.23036946 -1.00614840 0.00000000 0.00000000
|
|
27 0.00000000 -0.44996325 -0.10302436 0.00000000 0.00000000
|
|
28 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
|
29 0.00000000 0.10302436 -0.44996325 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.10266856 -0.44840929 0.00000000 0.00000000
|
|
32 0.00000000 -1.00614840 -0.23036946 0.00000000 0.00000000
|
|
33 -0.15436779 0.00000000 0.00000000 0.55489266 -0.79330463
|
|
34 0.00000000 -0.44840929 -0.10266856 0.00000000 0.00000000
|
|
35 -0.33460741 0.00000000 0.00000000 1.23659979 -1.76244984
|
|
36 14.01652347 0.00000000 -0.00000000 4.84721406 1.13085373
|
|
37 -3.18996932 0.00000000 0.00000000 -1.00707135 -0.22904209
|
|
38 -9.24786411 0.00000000 0.00000000 -3.32915077 -0.75185476
|
|
39 -3.71435500 0.00000000 0.00000000 -1.22017817 -0.28831079
|
|
40 0.00000000 0.29887561 -1.30535191 0.00000000 0.00000000
|
|
41 0.00000000 -1.30535191 -0.29887561 0.00000000 0.00000000
|
|
42 0.10937213 0.00000000 0.00000000 -0.66615546 1.03843727
|
|
43 0.00000000 -1.97726890 8.63580577 0.00000000 0.00000000
|
|
44 0.00000000 8.63580577 1.97726890 0.00000000 0.00000000
|
|
45 -0.81791526 0.00000000 0.00000000 4.42715964 -6.75767583
|
|
46 0.00000000 0.14594937 -0.63744004 0.00000000 0.00000000
|
|
47 0.00000000 -0.63744004 -0.14594937 0.00000000 0.00000000
|
|
48 0.04983176 0.00000000 0.00000000 -0.33253969 0.49802332
|
|
49 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00030212 0.00131953 0.00000000 0.00000000
|
|
52 -0.54476489 0.00000000 0.00000000 -0.22450794 -0.05788270
|
|
53 0.00000000 0.00131953 0.00030212 0.00000000 0.00000000
|
|
54 -0.55982425 0.00000000 0.00000000 -0.19904380 -0.05486827
|
|
55 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00024973 -0.00109072 0.00000000 0.00000000
|
|
58 0.90845807 0.00000000 0.00000000 0.34949467 0.07645260
|
|
59 0.00000000 -0.00109072 -0.00024973 0.00000000 0.00000000
|
|
60 0.92019429 0.00000000 0.00000000 0.33087407 0.07603495
|
|
61 0.00000000 1.10902196 -4.84370044 0.00000000 0.00000000
|
|
62 0.00000000 -2.16616869 -0.49596970 0.00000000 0.00000000
|
|
63 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
|
64 0.00000000 0.49596970 -2.16616869 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.49590389 -2.16588128 0.00000000 0.00000000
|
|
67 0.00000000 -4.84370044 -1.10902196 0.00000000 0.00000000
|
|
68 0.21208423 0.00000000 0.00000000 -1.11446879 1.68933042
|
|
69 0.00000000 -2.16588128 -0.49590389 0.00000000 0.00000000
|
|
70 0.46994966 0.00000000 0.00000000 -2.48258858 3.77950714
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.21978998 53.04695357 55.35563355
|
|
2 0.00000000 0.00000000 -0.01847012 -25.77235818 -26.75527215
|
|
3 0.00000000 0.00000000 -0.23013405 -31.15217332 -32.79408171
|
|
4 0.00000000 0.00000000 0.02358571 -14.98092061 -15.45689217
|
|
5 1.33247199 -0.08403420 0.00000000 0.00000000 0.00000000
|
|
6 -0.08403420 -1.33247199 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.36870550 0.06368351 -0.00972825
|
|
8 -8.83650662 0.55728657 0.00000000 0.00000000 0.00000000
|
|
9 0.55728657 8.83650662 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.58587496 -0.23115131 0.02914617
|
|
11 0.65671079 -0.04141638 0.00000000 0.00000000 0.00000000
|
|
12 -0.04141638 -0.65671079 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.71336466 0.02849654 0.01670409
|
|
14 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00190340 0.00012004 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00397364 3.45398917 3.56977638
|
|
18 0.00012004 0.00190340 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.04832984 3.43806418 3.58218659
|
|
20 0.00000000 0.00000000 0.00687268 3.17096653 3.38622770
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00156607 -0.00009877 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00687268 3.17096653 3.38622770
|
|
24 -0.00009877 -0.00156607 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.05189938 3.19147992 3.37207383
|
|
26 4.95337519 -0.31239149 0.00000000 0.00000000 0.00000000
|
|
27 -0.13970572 -2.21521673 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
|
|
29 2.21521673 -0.13970572 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.21561348 -0.13973074 0.00000000 0.00000000 0.00000000
|
|
32 -0.31239149 -4.95337519 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.11878801 0.04308919 -0.00292794
|
|
34 -0.13973074 -2.21561348 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.74896898 0.10645997 -0.01603336
|
|
36 0.00000000 0.00000000 0.33896600 54.41720575 -54.00567409
|
|
37 0.00000000 0.00000000 -0.09654269 -26.43519446 26.10015417
|
|
38 0.00000000 0.00000000 -0.16406360 -31.96483182 32.00188736
|
|
39 0.00000000 0.00000000 -0.17319430 -15.36332252 15.07558790
|
|
40 -0.32404578 0.02043640 0.00000000 0.00000000 0.00000000
|
|
41 0.02043640 0.32404578 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.81979369 -0.06337841 -0.01132305
|
|
43 2.04145058 -0.12874692 0.00000000 0.00000000 0.00000000
|
|
44 -0.12874692 -2.04145058 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -4.83316531 0.23018700 0.03494475
|
|
46 -0.16346982 0.01030945 0.00000000 0.00000000 0.00000000
|
|
47 0.01030945 0.16346982 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.45414649 -0.02888116 0.01598439
|
|
49 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00733823 0.00046280 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.03329479 3.54252203 -3.48212366
|
|
53 0.00046280 0.00733823 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.03744778 3.52693468 -3.49491240
|
|
55 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00610866 -0.00038525 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.04182145 3.25518636 -3.30583765
|
|
59 -0.00038525 -0.00610866 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.01976833 3.27532682 -3.29118192
|
|
61 -1.13085020 0.07131864 0.00000000 0.00000000 0.00000000
|
|
62 0.03189467 0.50573158 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
|
|
64 -0.50573158 0.03189467 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.50731529 0.03199454 0.00000000 0.00000000 0.00000000
|
|
67 0.07131864 1.13085020 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 1.16976441 -0.04296921 -0.00401038
|
|
69 0.03199454 0.50731529 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.63177574 -0.10594996 -0.01870502
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49991455
|
|
2 0.04782876
|
|
3 0.25274320
|
|
4 0.35784443
|
|
5 0.43056968
|
|
6 0.47421960
|
|
7 0.47421960
|
|
8 0.54876725
|
|
9 0.54876725
|
|
10 0.66010194
|
|
11 1.11827216
|
|
12 1.22564012
|
|
13 1.79308781
|
|
14 1.81887189
|
|
15 1.81887189
|
|
16 1.90078736
|
|
17 1.90078736
|
|
18 1.95500374
|
|
19 2.06807784
|
|
20 2.06807784
|
|
21 2.06930130
|
|
22 2.06930130
|
|
23 2.09430487
|
|
24 2.11281565
|
|
25 2.11281565
|
|
26 2.11384304
|
|
27 2.11384304
|
|
28 2.20129122
|
|
29 3.04614656
|
|
30 3.14931553
|
|
31 4.42423771
|
|
32 4.42423771
|
|
33 4.43656165
|
|
34 4.48764220
|
|
35 4.48764220
|
|
36 4.59592163
|
|
37 6.05488603
|
|
38 6.05488603
|
|
39 6.05488698
|
|
40 6.05488698
|
|
41 6.05492250
|
|
42 6.05492250
|
|
43 6.05626524
|
|
44 6.08655612
|
|
45 6.08655612
|
|
46 6.08655901
|
|
47 6.08655901
|
|
48 6.08658429
|
|
49 6.08658429
|
|
50 6.08789699
|
|
51 8.12067759
|
|
52 8.12067759
|
|
53 8.12078197
|
|
54 8.12078197
|
|
55 8.12612801
|
|
56 8.16477765
|
|
57 8.16477765
|
|
58 8.16497398
|
|
59 8.16497398
|
|
60 8.17766001
|
|
61 9.63257180
|
|
62 9.69845970
|
|
63 9.69845970
|
|
64 9.70769613
|
|
65 9.71957962
|
|
66 9.74574081
|
|
67 9.74574081
|
|
68 9.78923644
|
|
69 22.21404474
|
|
70 22.69018085
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49991455
|
|
2 0.04782876
|
|
3 0.25274320
|
|
4 0.35784443
|
|
5 0.43056968
|
|
6 0.47421960
|
|
7 0.47421960
|
|
8 0.54876725
|
|
9 0.54876725
|
|
10 0.66010194
|
|
11 1.11827216
|
|
12 1.22564012
|
|
13 1.79308781
|
|
14 1.81887189
|
|
15 1.81887189
|
|
16 1.90078736
|
|
17 1.90078736
|
|
18 1.95500374
|
|
19 2.06807784
|
|
20 2.06807784
|
|
21 2.06930130
|
|
22 2.06930130
|
|
23 2.09430487
|
|
24 2.11281565
|
|
25 2.11281565
|
|
26 2.11384304
|
|
27 2.11384304
|
|
28 2.20129122
|
|
29 3.04614656
|
|
30 3.14931553
|
|
31 4.42423771
|
|
32 4.42423771
|
|
33 4.43656165
|
|
34 4.48764220
|
|
35 4.48764220
|
|
36 4.59592163
|
|
37 6.05488603
|
|
38 6.05488603
|
|
39 6.05488698
|
|
40 6.05488698
|
|
41 6.05492250
|
|
42 6.05492250
|
|
43 6.05626524
|
|
44 6.08655612
|
|
45 6.08655612
|
|
46 6.08655901
|
|
47 6.08655901
|
|
48 6.08658429
|
|
49 6.08658429
|
|
50 6.08789699
|
|
51 8.12067759
|
|
52 8.12067759
|
|
53 8.12078197
|
|
54 8.12078197
|
|
55 8.12612801
|
|
56 8.16477765
|
|
57 8.16477765
|
|
58 8.16497398
|
|
59 8.16497398
|
|
60 8.17766001
|
|
61 9.63257180
|
|
62 9.69845970
|
|
63 9.69845970
|
|
64 9.70769613
|
|
65 9.71957962
|
|
66 9.74574081
|
|
67 9.74574081
|
|
68 9.78923644
|
|
69 22.21404474
|
|
70 22.69018085
|
|
|
|
Total CPU time for UHF = 1.404 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.002 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.368356 | 10.023474 |
|
|
| 2 | 0.369469 | 10.053755 |
|
|
| 3 | 0.476321 | 12.961368 |
|
|
| 4 | 0.479788 | 13.055684 |
|
|
| 5 | 0.584332 | 15.900489 |
|
|
| 6 | 0.593637 | 16.153672 |
|
|
| 7 | 0.593637 | 16.153672 |
|
|
| 8 | 0.600229 | 16.333060 |
|
|
| 9 | 0.603437 | 16.420370 |
|
|
| 10 | 0.603437 | 16.420370 |
|
|
| 11 | 0.708610 | 19.282257 |
|
|
| 12 | 0.709521 | 19.307039 |
|
|
| 13 | 0.877527 | 23.878719 |
|
|
| 14 | 0.877527 | 23.878719 |
|
|
| 15 | 0.877980 | 23.891042 |
|
|
| 16 | 0.877980 | 23.891042 |
|
|
| 17 | 0.924569 | 25.158802 |
|
|
| 18 | 0.927549 | 25.239897 |
|
|
| 19 | 1.221651 | 33.242818 |
|
|
| 20 | 1.222196 | 33.257649 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.591642 0.350040 0.086219
|
|
3 -0.000000 -0.000000 -0.394905 0.155950 0.049521
|
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 -1.139845 1.299247 0.506128
|
|
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 -0.023612 -1.337433 -0.000000 1.789286 0.719815
|
|
10 1.337433 -0.023612 0.000000 1.789286 0.719815
|
|
11 -0.000000 0.000000 -0.153886 0.023681 0.011187
|
|
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 0.000587 0.000251 -0.000000 0.000000 0.000000
|
|
14 -0.000251 0.000587 -0.000000 0.000000 0.000000
|
|
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 0.207902 0.043223 0.026728
|
|
19 0.000000 0.000000 0.000165 0.000000 0.000000
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.023474 eV f = 0.0000 <S**2> = 0.2525
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.690998
|
|
1A -> 3A = 0.119187
|
|
1B -> 2B = -0.690998
|
|
1B -> 3B = -0.119187
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.053755 eV f = 0.0862 <S**2> = 0.2739
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692715
|
|
1A -> 5A = -0.110145
|
|
1B -> 2B = -0.692715
|
|
1B -> 5B = -0.110145
|
|
|
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-------------------------------------------------------------
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Excitation n. 3: 12.961368 eV f = 0.0495 <S**2> = 0.9719
|
|
-------------------------------------------------------------
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1A -> 3A = -0.692996
|
|
1A -> 5A = 0.101857
|
|
1B -> 3B = -0.692996
|
|
1B -> 5B = 0.101857
|
|
|
|
-------------------------------------------------------------
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Excitation n. 4: 13.055684 eV f = 0.0000 <S**2> = 0.9732
|
|
-------------------------------------------------------------
|
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1A -> 2A = -0.110592
|
|
1A -> 3A = 0.691254
|
|
1B -> 2B = 0.110592
|
|
1B -> 3B = -0.691254
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 5: 15.900489 eV f = 0.5061 <S**2> = 0.9322
|
|
-------------------------------------------------------------
|
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1A -> 2A = -0.110681
|
|
1A -> 4A = -0.315358
|
|
1A -> 5A = 0.581852
|
|
1A -> 10A = 0.203278
|
|
1B -> 2B = -0.110681
|
|
1B -> 4B = -0.315358
|
|
1B -> 5B = 0.581852
|
|
1B -> 10B = 0.203278
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 6: 16.153672 eV f = 0.0000 <S**2> = 1.0087
|
|
-------------------------------------------------------------
|
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1A -> 6A = 0.585131
|
|
1A -> 7A = 0.375862
|
|
1A -> 8A = 0.114642
|
|
1B -> 6B = -0.471245
|
|
1B -> 7B = -0.511447
|
|
1B -> 9B = 0.117895
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.153672 eV f = 0.0000 <S**2> = 1.0087
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.375862
|
|
1A -> 7A = -0.585131
|
|
1A -> 9A = -0.114642
|
|
1B -> 6B = 0.511447
|
|
1B -> 7B = -0.471245
|
|
1B -> 8B = 0.117895
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.333060 eV f = 0.0000 <S**2> = 0.8768
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.335967
|
|
1A -> 5A = 0.577006
|
|
1A -> 10A = 0.205385
|
|
1B -> 4B = 0.335967
|
|
1B -> 5B = -0.577006
|
|
1B -> 10B = -0.205385
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.420370 eV f = 0.7198 <S**2> = 0.9934
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.496785
|
|
1A -> 7A = -0.483840
|
|
1A -> 8A = -0.131696
|
|
1B -> 6B = -0.562348
|
|
1B -> 7B = -0.405785
|
|
1B -> 9B = 0.118365
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.420370 eV f = 0.7198 <S**2> = 0.9934
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.483840
|
|
1A -> 7A = 0.496785
|
|
1A -> 9A = 0.131696
|
|
1B -> 6B = 0.405785
|
|
1B -> 7B = -0.562348
|
|
1B -> 8B = 0.118365
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.282257 eV f = 0.0112 <S**2> = 0.8854
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.629322
|
|
1A -> 5A = 0.315739
|
|
1B -> 4B = 0.629322
|
|
1B -> 5B = 0.315739
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.307039 eV f = 0.0000 <S**2> = 0.8843
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.618415
|
|
1A -> 5A = 0.336325
|
|
1B -> 4B = -0.618415
|
|
1B -> 5B = -0.336325
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.878719 eV f = 0.0000 <S**2> = 1.0065
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.125781
|
|
1A -> 8A = 0.382107
|
|
1A -> 9A = 0.579595
|
|
1B -> 6B = -0.115941
|
|
1B -> 8B = 0.693025
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.878719 eV f = 0.0000 <S**2> = 1.0065
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.125781
|
|
1A -> 8A = 0.579595
|
|
1A -> 9A = -0.382107
|
|
1B -> 7B = -0.115941
|
|
1B -> 9B = -0.693025
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.891042 eV f = 0.0000 <S**2> = 0.9914
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.111880
|
|
1A -> 8A = -0.336286
|
|
1A -> 9A = -0.609633
|
|
1B -> 6B = -0.101347
|
|
1B -> 8B = 0.689674
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.891042 eV f = 0.0000 <S**2> = 0.9914
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.111880
|
|
1A -> 8A = 0.609633
|
|
1A -> 9A = -0.336286
|
|
1B -> 7B = 0.101347
|
|
1B -> 9B = 0.689674
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.158802 eV f = 0.0000 <S**2> = 1.0338
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.198962
|
|
1A -> 10A = 0.672940
|
|
1B -> 5B = 0.198962
|
|
1B -> 10B = -0.672940
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.239897 eV f = 0.0267 <S**2> = 0.9505
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.196860
|
|
1A -> 10A = -0.673863
|
|
1B -> 5B = 0.196860
|
|
1B -> 10B = -0.673863
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.242818 eV f = 0.0000 <S**2> = 1.0094
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.692770
|
|
1A -> 12A = -0.122209
|
|
1B -> 11B = 0.692770
|
|
1B -> 12B = -0.122209
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.257649 eV f = 0.0000 <S**2> = 0.9915
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.691805
|
|
1A -> 12A = -0.127556
|
|
1B -> 11B = -0.691805
|
|
1B -> 12B = 0.127556
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.119413
|
|
|
|
Total CPU time for CIS = 0.010 seconds
|
|
|
|
Total CPU time for QuAcK = 18.398 seconds
|
|
|