2588 lines
185 KiB
Plaintext
2588 lines
185 KiB
Plaintext
206 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.577287 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 7.2754455830
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------------------
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Nuclear repulsion energy = 0.1374486261
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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 = 0.717 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 | -0.7777334691 | -0.3865904878 | 1.000000 |
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| 2 | -0.8700118313 | -0.4214873176 | 0.098354 |
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| 3 | -0.9736894818 | -0.5473106388 | 0.060798 |
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| 4 | -0.9969804440 | -0.5982743679 | 0.017754 |
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| 5 | -0.9995606886 | -0.6147972097 | 0.006569 |
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| 6 | -0.9998563185 | -0.6209677467 | 0.002645 |
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| 7 | -0.9998947779 | -0.6233819456 | 0.001056 |
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| 8 | -0.9999002417 | -0.6243348515 | 0.000420 |
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| 9 | -0.9999010546 | -0.6247111845 | 0.000166 |
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| 10 | -0.9999011781 | -0.6248596792 | 0.000066 |
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| 11 | -0.9999011971 | -0.6249182178 | 0.000026 |
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| 12 | -0.9999012000 | -0.6249412773 | 0.000010 |
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| 13 | -0.9999012005 | -0.6249503559 | 0.000004 |
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| 14 | -0.9999012005 | -0.6249539288 | 0.000002 |
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| 15 | -0.9999012006 | -0.6249553345 | 0.000001 |
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| 16 | -0.9999012006 | -0.6249558875 | 0.000000 |
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| 17 | -0.9999012006 | -0.6249561050 | 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: -1.2748209498 au
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One-electron a energy: -0.6374104749 au
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One-electron b energy: -0.6374104749 au
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Kinetic energy: 0.9997694369 au
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Kinetic a energy: 0.4998847185 au
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Kinetic b energy: 0.4998847185 au
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Potential energy: -2.2745903867 au
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Potential a energy: -1.1372951934 au
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Potential b energy: -1.1372951934 au
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-------------------------------------------------
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Two-electron energy: 0.1374711231 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1374711231 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7624272281 au
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Hartree aa energy: 0.3124780525 au
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Hartree ab energy: 0.1374711231 au
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Hartree bb energy: 0.3124780525 au
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Exchange energy: -0.6249561050 au
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Exchange a energy: -0.3124780525 au
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Exchange b energy: -0.3124780525 au
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-------------------------------------------------
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Electronic energy: -1.1373498267 au
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Nuclear repulsion: 0.1374486261 au
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UHF energy: -0.9999012006 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604043 eV
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UHF LUMO a energy: 1.239803 eV
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UHF HOMOa-LUMOa gap: 14.843845 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604043 eV
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UHF LUMO b energy: 1.239803 eV
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UHF HOMOb-LUMOb gap : 14.843845 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235704
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<S**2> (exact) : 0.000000
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<S**2> : 0.999593
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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 -0.00309379 0.72315296 -0.11739148 -0.02188390 0.00000000
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2 0.00015388 0.02123339 0.02908697 0.35180277 0.00000000
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3 0.00248163 -0.78453241 -0.18725221 -2.91456200 0.00000000
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4 -0.00076768 0.87288375 0.03353865 1.77171425 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02361534
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01492288
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7 0.00017567 0.00123829 0.07875105 -0.01171427 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08598634
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.05433602
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10 -0.00075190 -0.00449286 -0.28646300 0.04266800 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.04088679
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02583696
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13 0.00009141 0.00207871 0.13594307 -0.02703055 0.00000000
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14 -0.00002842 0.00896193 0.00195550 0.02495321 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 -0.00005528
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17 -0.00002842 0.00896193 0.00195550 0.02495321 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003493
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19 -0.00006536 0.00893953 0.00099193 0.02510918 0.00000000
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20 -0.00031215 0.07962560 0.01988296 0.31912028 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 0.00022338
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23 -0.00031215 0.07962560 0.01988296 0.31912028 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00014116
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25 -0.00021562 0.07973647 0.02465693 0.31820600 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03472160
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00981235
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28 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01552797
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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 0.01553960
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.02194108
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|
33 0.00012208 0.00081058 0.05160539 -0.00749143 0.00000000
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00981970
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35 0.00028388 0.00181681 0.11557171 -0.01677586 0.00000000
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36 -1.01080266 -0.03384868 0.06130469 -0.05885204 0.00000000
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37 0.00495956 0.00827757 0.23171511 -0.06010798 0.00000000
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38 0.00755836 -0.11387410 -2.51366920 0.59085561 0.00000000
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39 0.00271501 0.08046855 1.94922491 -0.46290224 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.61780091
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.39039741
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42 -0.00001298 -0.02203344 -0.00152864 -0.18753498 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -2.23012308
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44 0.00000000 0.00000000 0.00000000 0.00000000 -1.40924733
|
|
45 0.00004756 0.07910763 0.00554171 0.67714819 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.26540850
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.79963010
|
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48 -0.00000650 -0.04046180 -0.00233338 -0.36233032 0.00000000
|
|
49 -0.00071950 0.00130448 0.02322779 -0.00472344 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 0.00000139
|
|
52 -0.00071950 0.00130448 0.02322779 -0.00472344 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000088
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|
54 -0.00071937 0.00098294 0.02320631 -0.00598699 0.00000000
|
|
55 -0.00093627 0.01154733 0.26626784 -0.06521013 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 -0.00000510
|
|
58 -0.00093627 0.01154733 0.26626784 -0.06521013 0.00000000
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|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000322
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60 -0.00093761 0.01336484 0.26635181 -0.05869549 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.89907965
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.25408063
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63 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.40208064
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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 0.40208103
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.56814155
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68 -0.00000905 -0.01438851 -0.00101014 -0.12232241 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.25408087
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70 -0.00002008 -0.03224332 -0.00226372 -0.27378148 0.00000000
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|
6 7 8 9 10
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1 0.00000000 0.05866587 0.00000000 0.00000000 -0.05169653
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2 0.00000000 -0.08903482 0.00000000 0.00000000 0.03721496
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3 0.00000000 0.73790540 0.00000000 0.00000000 -0.28141661
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4 0.00000000 -0.58073968 0.00000000 0.00000000 0.27918560
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5 0.01492288 0.00000000 0.70579232 -0.36638498 0.00000000
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|
6 -0.02361534 0.00000000 0.36638498 0.70579232 0.00000000
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7 0.00000000 0.32190306 0.00000000 0.00000000 0.71400841
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8 -0.05433602 0.00000000 -2.57070264 1.33448155 0.00000000
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9 0.08598634 0.00000000 -1.33448155 -2.57070264 0.00000000
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|
10 0.00000000 -1.17229473 0.00000000 0.00000000 -2.60062406
|
|
11 0.02583696 0.00000000 1.37551662 -0.71404663 0.00000000
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|
12 -0.04088679 0.00000000 0.71404663 1.37551662 0.00000000
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|
13 0.00000000 0.56740997 0.00000000 0.00000000 1.43068153
|
|
14 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00003493 0.00000000 0.00000181 -0.00000094 0.00000000
|
|
17 0.00000000 -0.00482447 0.00000000 0.00000000 0.00093574
|
|
18 0.00005528 0.00000000 0.00000094 0.00000181 0.00000000
|
|
19 0.00000000 -0.00568547 0.00000000 0.00000000 0.00171105
|
|
20 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00014116 0.00000000 -0.00000822 0.00000427 0.00000000
|
|
23 0.00000000 -0.07222248 0.00000000 0.00000000 0.02409221
|
|
24 -0.00022338 0.00000000 -0.00000427 -0.00000822 0.00000000
|
|
25 0.00000000 -0.06870323 0.00000000 0.00000000 0.02061469
|
|
26 0.02194108 0.00000000 1.02955846 -0.53445574 0.00000000
|
|
27 -0.01552797 0.00000000 0.23901587 0.46043254 0.00000000
|
|
28 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
|
|
29 0.00981235 0.00000000 0.46043254 -0.23901587 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00981970 0.00000000 0.46043231 -0.23901575 0.00000000
|
|
32 -0.03472160 0.00000000 0.53445574 1.02955846 0.00000000
|
|
33 0.00000000 0.21133604 0.00000000 0.00000000 0.46498608
|
|
34 -0.01553960 0.00000000 0.23901575 0.46043231 0.00000000
|
|
35 0.00000000 0.47274482 0.00000000 0.00000000 1.03958618
|
|
36 0.00000000 0.02224110 0.00000000 0.00000000 0.13236710
|
|
37 0.00000000 0.00819500 0.00000000 0.00000000 -0.00775569
|
|
38 0.00000000 -0.03464310 0.00000000 0.00000000 0.15937883
|
|
39 0.00000000 0.00771983 0.00000000 0.00000000 -0.36071176
|
|
40 0.39039741 0.00000000 -0.01536738 0.00797739 0.00000000
|
|
41 -0.61780091 0.00000000 -0.00797739 -0.01536738 0.00000000
|
|
42 0.00000000 -0.67013300 0.00000000 0.00000000 0.19582889
|
|
43 -1.40924733 0.00000000 0.05528978 -0.02870157 0.00000000
|
|
44 2.23012308 0.00000000 0.02870157 0.05528978 0.00000000
|
|
45 0.00000000 2.41932489 0.00000000 0.00000000 -0.70415115
|
|
46 0.79963010 0.00000000 -0.03792959 0.01968969 0.00000000
|
|
47 -1.26540850 0.00000000 -0.01968969 -0.03792959 0.00000000
|
|
48 0.00000000 -1.36414927 0.00000000 0.00000000 0.48760172
|
|
49 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000088 0.00000000 0.00006348 -0.00003295 0.00000000
|
|
52 0.00000000 0.00008730 0.00000000 0.00000000 0.00067450
|
|
53 -0.00000139 0.00000000 0.00003295 0.00006348 0.00000000
|
|
54 0.00000000 0.00036844 0.00000000 0.00000000 -0.00064840
|
|
55 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000322 0.00000000 -0.00026850 0.00013938 0.00000000
|
|
58 0.00000000 0.00564271 0.00000000 0.00000000 -0.00360322
|
|
59 0.00000510 0.00000000 -0.00013938 -0.00026850 0.00000000
|
|
60 0.00000000 0.00395731 0.00000000 0.00000000 0.00228759
|
|
61 0.56814155 0.00000000 -0.02203948 0.01144095 0.00000000
|
|
62 -0.40208064 0.00000000 -0.00511655 -0.00985636 0.00000000
|
|
63 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
|
|
64 0.25408063 0.00000000 -0.00985636 0.00511655 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.25408087 0.00000000 -0.00984287 0.00510955 0.00000000
|
|
67 -0.89907965 0.00000000 -0.01144095 -0.02203948 0.00000000
|
|
68 0.00000000 -0.43640652 0.00000000 0.00000000 0.12566765
|
|
69 -0.40208103 0.00000000 -0.00510955 -0.00984287 0.00000000
|
|
70 0.00000000 -0.97578239 0.00000000 0.00000000 0.28072487
|
|
11 12 13 14 15
|
|
1 -0.05002208 -2.99202441 0.10799587 0.00000000 0.00000000
|
|
2 -0.03795078 -1.28803608 0.11971211 0.00000000 0.00000000
|
|
3 0.22556675 6.69839057 -0.44105777 0.00000000 0.00000000
|
|
4 -0.14905439 -0.60012844 0.15824812 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.10286767 -0.01633642
|
|
6 0.00000000 0.00000000 0.00000000 0.01633642 -0.10286767
|
|
7 -0.00328358 0.01242082 -0.96004236 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.38710995 0.06147694
|
|
9 0.00000000 0.00000000 0.00000000 -0.06147694 0.38710995
|
|
10 0.00830945 -0.04615496 3.61207776 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.06799101 -0.01079765
|
|
12 0.00000000 0.00000000 0.00000000 0.01079765 -0.06799101
|
|
13 -0.10719596 -0.00550606 -0.63093098 0.00000000 0.00000000
|
|
14 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00033217 0.00005275
|
|
17 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
|
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21 -0.00000265 0.00000009 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00001089 0.00007190 0.00000000
|
|
23 -0.00000008 -0.00000230 0.00000000 0.00000000 0.00410386
|
|
24 0.00000000 0.00000000 -0.00007190 0.00001089 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00081556
|
|
26 0.00000000 0.00000000 -0.00007274 -0.00048016 0.00000000
|
|
27 0.00000000 0.00000000 0.00021474 -0.00003253 0.00000000
|
|
28 -0.00000000 -0.00000002 0.00000000 0.00000000 0.00291587
|
|
29 0.00000000 0.00000000 -0.00003253 -0.00021474 0.00000000
|
|
30 0.00000002 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00003256 -0.00021495 0.00000000
|
|
32 0.00000000 0.00000000 0.00048016 -0.00007274 0.00000000
|
|
33 0.00000000 0.00000002 0.00000000 0.00000000 0.00291587
|
|
34 0.00000000 0.00000000 0.00021495 -0.00003256 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00658656
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02391604
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01170120
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00345903
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01290236
|
|
40 0.00000000 0.00000000 -0.00000055 -0.00000361 0.00000000
|
|
41 0.00000000 0.00000000 0.00000361 -0.00000055 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00563009
|
|
43 0.00000000 0.00000000 0.00000214 0.00001412 0.00000000
|
|
44 0.00000000 0.00000000 -0.00001412 0.00000214 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01445263
|
|
46 0.00000000 0.00000000 -0.00000003 -0.00000022 0.00000000
|
|
47 0.00000000 0.00000000 0.00000022 -0.00000003 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00402214
|
|
49 -0.03703272 -1.05920080 -0.00000000 0.00000000 -0.61158989
|
|
50 1.22305974 -0.04276170 -0.00000000 -0.00000000 0.00000000
|
|
51 0.00000001 0.00000000 0.18329724 1.21000237 0.00000000
|
|
52 0.03703272 1.05920080 0.00000000 -0.00000000 -0.61158989
|
|
53 -0.00000000 0.00000000 -1.21000237 0.18329724 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22416860
|
|
55 0.01804313 0.51606503 0.00000000 -0.00000000 0.29774794
|
|
56 -0.59590057 0.02083441 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000000 -0.00000000 -0.08930630 -0.58953879 0.00000000
|
|
58 -0.01804313 -0.51606503 -0.00000000 0.00000000 0.29774794
|
|
59 0.00000000 -0.00000000 0.58953879 -0.08930630 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59719058
|
|
61 0.00000000 0.00000000 -0.00000108 -0.00000716 0.00000000
|
|
62 0.00000000 0.00000000 0.00000320 -0.00000048 0.00000000
|
|
63 0.00000003 0.00000099 0.00000000 0.00000000 0.00223664
|
|
64 0.00000000 0.00000000 -0.00000048 -0.00000320 0.00000000
|
|
65 -0.00000114 0.00000004 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00000079 -0.00000519 0.00000000
|
|
67 0.00000000 0.00000000 0.00000716 -0.00000108 0.00000000
|
|
68 -0.00000003 -0.00000099 0.00000000 0.00000000 0.00223664
|
|
69 0.00000000 0.00000000 0.00000519 -0.00000079 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00527868
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02609719
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01273627
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.00404402
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01377366
|
|
5 0.00000000 0.00000000 0.00000456 -0.00000010 0.00000000
|
|
6 0.00000000 0.00000000 0.00000010 0.00000456 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00564705
|
|
8 0.00000000 0.00000000 -0.00001751 0.00000037 0.00000000
|
|
9 0.00000000 0.00000000 -0.00000037 -0.00001751 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.01448640
|
|
11 0.00000000 0.00000000 0.00000082 -0.00000002 0.00000000
|
|
12 0.00000000 0.00000000 0.00000002 0.00000082 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00400315
|
|
14 -0.25371267 -1.02867430 -0.00000000 -0.00000001 -0.61133419
|
|
15 -1.18781077 0.29296216 -0.00000000 0.00000000 0.00000000
|
|
16 -0.00000000 -0.00000000 1.22313057 -0.02593746 0.00000000
|
|
17 0.25371267 1.02867430 0.00000000 0.00000001 -0.61133419
|
|
18 -0.00000000 -0.00000001 0.02593746 1.22313057 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.22381094
|
|
20 0.12304991 0.49890406 0.00000000 0.00000000 0.29624697
|
|
21 0.57608479 -0.14208580 0.00000000 -0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.59321469 0.01257959 0.00000000
|
|
23 -0.12304991 -0.49890406 -0.00000000 -0.00000000 0.29624697
|
|
24 0.00000000 0.00000000 -0.01257959 -0.59321469 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59430146
|
|
26 0.00000000 0.00000000 0.00000859 -0.00000018 0.00000000
|
|
27 0.00000000 0.00000000 0.00000008 0.00000384 0.00000000
|
|
28 -0.00000026 -0.00000105 0.00000000 0.00000000 -0.00225026
|
|
29 0.00000000 0.00000000 0.00000384 -0.00000008 0.00000000
|
|
30 -0.00000121 0.00000030 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000616 -0.00000013 0.00000000
|
|
32 0.00000000 0.00000000 0.00000018 0.00000859 0.00000000
|
|
33 0.00000026 0.00000105 0.00000000 0.00000000 -0.00225026
|
|
34 0.00000000 0.00000000 0.00000013 0.00000616 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00530084
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.23272316
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10551581
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06788824
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09561332
|
|
40 0.00000000 0.00000000 0.00063176 -0.00001340 0.00000000
|
|
41 0.00000000 0.00000000 0.00001340 0.00063176 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00822012
|
|
43 0.00000000 0.00000000 -0.00130413 0.00002766 0.00000000
|
|
44 0.00000000 0.00000000 -0.00002766 -0.00130413 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.01760100
|
|
46 0.00000000 0.00000000 0.00035547 -0.00000754 0.00000000
|
|
47 0.00000000 0.00000000 0.00000754 0.00035547 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00482319
|
|
49 0.00000117 0.00000475 0.00000000 0.00000000 0.00010064
|
|
50 0.00000548 -0.00000135 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00015445 -0.00000328 0.00000000
|
|
52 -0.00000117 -0.00000475 0.00000000 0.00000000 0.00010064
|
|
53 0.00000000 0.00000000 0.00000328 0.00015445 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01037888
|
|
55 -0.00000059 -0.00000239 0.00000000 0.00000000 -0.00023256
|
|
56 -0.00000276 0.00000068 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00007723 0.00000164 0.00000000
|
|
58 0.00000059 0.00000239 0.00000000 0.00000000 -0.00023256
|
|
59 0.00000000 0.00000000 -0.00000164 -0.00007723 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00502146
|
|
61 0.00000000 0.00000000 0.00039886 -0.00000846 0.00000000
|
|
62 0.00000000 0.00000000 0.00000378 0.00017838 0.00000000
|
|
63 0.00000001 0.00000003 0.00000000 0.00000000 -0.00246194
|
|
64 0.00000000 0.00000000 0.00017838 -0.00000378 0.00000000
|
|
65 0.00000003 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00017878 -0.00000379 0.00000000
|
|
67 0.00000000 0.00000000 0.00000846 0.00039886 0.00000000
|
|
68 -0.00000001 -0.00000003 0.00000000 0.00000000 -0.00246194
|
|
69 0.00000000 0.00000000 0.00000379 0.00017878 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00557323
|
|
61 62 63 64 65
|
|
1 -0.19271903 9.68822762 0.00000000 -0.00000000 10.99855012
|
|
2 0.05361758 -2.23160599 0.00000000 0.00000000 -2.44729000
|
|
3 0.09731085 -6.31570223 0.00000000 0.00000000 -7.32086887
|
|
4 0.08455586 -2.60062432 0.00000000 0.00000000 -2.88308011
|
|
5 0.00000000 0.00000000 0.04572592 -0.00275613 0.00000000
|
|
6 0.00000000 0.00000000 -0.00275613 -0.04572592 0.00000000
|
|
7 -0.12187735 0.23062680 0.00000000 0.00000000 -0.48714479
|
|
8 0.00000000 0.00000000 -0.31751334 0.01913812 0.00000000
|
|
9 0.00000000 0.00000000 0.01913812 0.31751334 0.00000000
|
|
10 0.99096760 -1.62547749 0.00000000 0.00000000 3.34749156
|
|
11 0.00000000 0.00000000 0.02213911 -0.00133444 0.00000000
|
|
12 0.00000000 0.00000000 -0.00133444 -0.02213911 0.00000000
|
|
13 -0.04262031 0.11146477 0.00000000 0.00000000 -0.23640738
|
|
14 0.01207150 -0.37605613 0.00000000 0.00000000 -0.44423673
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00025884 -0.00001560 0.00000000
|
|
17 0.01207150 -0.37605613 0.00000000 0.00000000 -0.44423673
|
|
18 0.00000000 0.00000000 -0.00001560 -0.00025884 0.00000000
|
|
19 -0.00570962 -0.37445600 0.00000000 0.00000000 -0.44693961
|
|
20 -0.01510406 0.61567569 0.00000000 0.00000000 0.72404120
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00020388 0.00001229 0.00000000
|
|
23 -0.01510406 0.61567569 0.00000000 0.00000000 0.72404120
|
|
24 0.00000000 0.00000000 0.00001229 0.00020388 0.00000000
|
|
25 0.00058058 0.61452182 0.00000000 0.00000000 0.72619444
|
|
26 0.00000000 0.00000000 0.17973699 -0.01083365 0.00000000
|
|
27 0.00000000 0.00000000 -0.00484496 -0.08038083 0.00000000
|
|
28 -0.26077844 0.41270469 0.00000000 0.00000000 -0.84571868
|
|
29 0.00000000 0.00000000 0.08038083 -0.00484496 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.08035354 -0.00484331 0.00000000
|
|
32 0.00000000 0.00000000 -0.01083365 -0.17973699 0.00000000
|
|
33 -0.26077844 0.41270469 0.00000000 0.00000000 -0.84571868
|
|
34 0.00000000 0.00000000 -0.00484331 -0.08035354 0.00000000
|
|
35 -0.58031050 0.92272433 0.00000000 0.00000000 -1.89078938
|
|
36 -14.77750530 -0.19360090 0.00000000 0.00000000 0.39956399
|
|
37 3.34618798 0.03706681 0.00000000 0.00000000 -0.08641356
|
|
38 9.76636507 0.15021113 0.00000000 0.00000000 -0.26447264
|
|
39 3.91115070 0.02880983 0.00000000 0.00000000 -0.12068022
|
|
40 0.00000000 0.00000000 1.37224920 -0.08271234 0.00000000
|
|
41 0.00000000 0.00000000 -0.08271234 -1.37224920 0.00000000
|
|
42 -0.03136444 -0.97888360 0.00000000 0.00000000 0.78637643
|
|
43 0.00000000 -0.00000000 -9.06264595 0.54625111 0.00000000
|
|
44 0.00000000 0.00000000 0.54625111 9.06264595 0.00000000
|
|
45 0.22441855 6.58461663 -0.00000000 0.00000000 -5.09544121
|
|
46 0.00000000 0.00000000 0.67099246 -0.04044408 0.00000000
|
|
47 0.00000000 0.00000000 -0.04044408 -0.67099246 0.00000000
|
|
48 -0.01411087 -0.46795766 0.00000000 0.00000000 0.39724021
|
|
49 0.58453736 0.00488240 0.00000000 0.00000000 -0.02098835
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00000793 0.00000048 0.00000000
|
|
52 0.58453736 0.00488240 0.00000000 0.00000000 -0.02098835
|
|
53 0.00000000 0.00000000 0.00000048 0.00000793 0.00000000
|
|
54 0.58565868 0.01516216 0.00000000 0.00000000 -0.00863816
|
|
55 -0.96654046 -0.01185064 0.00000000 0.00000000 0.03190392
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000634 -0.00000038 0.00000000
|
|
58 -0.96654046 -0.01185064 0.00000000 0.00000000 0.03190392
|
|
59 0.00000000 0.00000000 -0.00000038 -0.00000634 0.00000000
|
|
60 -0.96753226 -0.02106778 0.00000000 0.00000000 0.02059018
|
|
61 0.00000000 0.00000000 5.08087480 -0.30624980 -0.00000000
|
|
62 0.00000000 0.00000000 -0.13695907 -2.27223629 0.00000000
|
|
63 -0.05735907 -1.65892185 0.00000000 0.00000000 1.27029586
|
|
64 0.00000000 0.00000000 2.27223629 -0.13695907 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 2.27223551 -0.13695903 0.00000000
|
|
67 0.00000000 0.00000000 -0.30624980 -5.08087480 -0.00000000
|
|
68 -0.05735907 -1.65892185 0.00000000 0.00000000 1.27029586
|
|
69 0.00000000 0.00000000 -0.13695903 -2.27223551 0.00000000
|
|
70 -0.12808211 -3.70781057 0.00000000 -0.00000000 2.84256522
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 2.56501086 48.65384491 59.18327925
|
|
2 0.00000000 0.00000000 -0.52722689 -23.59568450 -28.66947819
|
|
3 0.00000000 0.00000000 -1.77982556 -28.63109200 -34.94742230
|
|
4 0.00000000 0.00000000 -0.63479900 -13.73547497 -16.57846140
|
|
5 -1.11959333 0.76669640 0.00000000 0.00000000 0.00000000
|
|
6 -0.76669640 -1.11959333 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.25905396 -0.07344966 0.09353823
|
|
8 7.44732330 -5.09991961 0.00000000 0.00000000 0.00000000
|
|
9 5.09991961 7.44732330 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -8.23112790 0.27254185 -0.34837389
|
|
11 -0.55074277 0.37714810 0.00000000 0.00000000 0.00000000
|
|
12 -0.37714810 -0.55074277 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.62683028 -0.06600220 0.07767251
|
|
14 0.00000000 0.00000000 -0.11180168 3.15085183 3.83666839
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000883 -0.00000605 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.11180168 3.15085183 3.83666839
|
|
18 0.00000605 0.00000883 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.11857846 3.15942214 3.82797012
|
|
20 0.00000000 0.00000000 0.17915716 2.94115188 3.57895917
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000697 0.00000477 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.17915716 2.94115188 3.57895917
|
|
24 -0.00000477 -0.00000697 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.18505390 2.92637269 3.59381398
|
|
26 -4.17771208 2.86089309 0.00000000 0.00000000 0.00000000
|
|
27 -1.27943028 -1.86832964 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.05642553 -0.05260410 0.06835229
|
|
29 -1.86832964 1.27943028 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.86833064 1.27943097 0.00000000 0.00000000 0.00000000
|
|
32 -2.86089309 -4.17771208 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.05642553 -0.05260410 0.06835229
|
|
34 -1.27943097 -1.86833064 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 4.59929622 -0.12014219 0.15534057
|
|
36 0.00000000 0.00000000 -1.82196833 59.09377717 -48.75857748
|
|
37 0.00000000 0.00000000 0.33505793 -28.65319074 23.61500536
|
|
38 0.00000000 0.00000000 1.33795983 -34.79845131 28.81125971
|
|
39 0.00000000 0.00000000 0.41569326 -16.65777886 13.63775032
|
|
40 0.04516377 -0.03092811 0.00000000 0.00000000 0.00000000
|
|
41 0.03092811 0.04516377 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.60265832 0.05413474 0.10586187
|
|
43 -0.28755343 0.19691630 0.00000000 0.00000000 0.00000000
|
|
44 -0.19691630 -0.28755343 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -3.76830088 -0.20060733 -0.39404450
|
|
46 0.02238831 -0.01533149 0.00000000 0.00000000 0.00000000
|
|
47 0.01533149 0.02238831 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.30458940 0.04987426 0.08887125
|
|
49 0.00000000 0.00000000 0.08679121 3.82792963 -3.16167204
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00020397 -0.00013968 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.08679121 3.82792963 -3.16167204
|
|
53 0.00013968 0.00020397 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.09519775 3.83466441 -3.15150369
|
|
55 0.00000000 0.00000000 -0.13942390 3.57288093 -2.94907026
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00016391 0.00011225 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.13942390 3.57288093 -2.94907026
|
|
59 -0.00011225 -0.00016391 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.14669523 3.56123000 -2.96647644
|
|
61 0.15989187 -0.10949380 0.00000000 0.00000000 0.00000000
|
|
62 0.04896711 0.07150582 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.93234071 0.03850431 0.07714272
|
|
64 0.07150582 -0.04896711 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.07152836 -0.04898255 0.00000000 0.00000000 0.00000000
|
|
67 0.10949380 0.15989187 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.93234071 0.03850431 0.07714272
|
|
69 0.04898255 0.07152836 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 2.08596202 0.08808656 0.17543119
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.01080266 0.03384868 -0.06130469 -0.05885204 0.00000000
|
|
2 -0.00495956 -0.00827757 -0.23171511 -0.06010798 0.00000000
|
|
3 -0.00755836 0.11387410 2.51366920 0.59085561 0.00000000
|
|
4 -0.00271501 -0.08046855 -1.94922491 -0.46290224 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.50001198
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.53298792
|
|
7 -0.00001298 -0.02203344 -0.00152864 0.18753498 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.80493141
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.92396716
|
|
10 0.00004756 0.07910763 0.00554171 -0.67714819 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 1.02414775
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 1.09169059
|
|
13 -0.00000650 -0.04046180 -0.00233338 0.36233032 0.00000000
|
|
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6 7 8 9 10
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64 0.01339626 0.00000000 -0.51871091 0.00810572 0.00000000
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11 12 13 14 15
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3 -6.79609096 -0.06267032 -0.09302133 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -1.29828528 0.72685077
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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 -1.29828638 0.72685139
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32 0.00000000 0.00000000 0.00000000 -1.62528774 -2.90305414
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33 -0.01067940 -0.02594595 -1.35606272 0.00000000 0.00000000
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39 -0.14905439 -0.60012844 0.15824812 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.09088306 0.05088129
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41 0.00000000 0.00000000 0.00000000 -0.05088129 -0.09088306
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42 0.00328358 -0.01242082 0.96004236 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.34200966 -0.19147563
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44 0.00000000 0.00000000 0.00000000 0.19147563 0.34200966
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45 -0.00830945 0.04615496 -3.61207776 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.06006971 0.03363029
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47 0.00000000 0.00000000 0.00000000 -0.03363029 -0.06006971
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48 0.10719596 0.00550606 0.63093098 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00029347 0.00016430
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52 0.00020322 -0.06285868 -0.00031072 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00179334 -0.00100401
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58 -0.03399461 -1.00292479 0.05847223 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00100401 0.00179334
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60 -0.01041084 -0.99991256 0.03375612 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.13465454 0.07538694
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62 0.00000000 0.00000000 0.00000000 -0.03371407 -0.06021934
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63 0.00095857 -0.00855425 0.63619339 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.06021934 0.03371407
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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 -0.06024023 0.03372576
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67 0.00000000 0.00000000 0.00000000 -0.07538694 -0.13465454
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68 0.00095857 -0.00855425 0.63619339 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.03372576 -0.06024023
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70 0.00143387 -0.01921671 1.42286964 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 -0.07236980 0.00000000 0.00000000
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2 0.00000000 0.00000000 -0.13387418 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.41277316 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.19066941 0.00000000 0.00000000
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5 -0.09915709 0.01862314 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -0.93117499 0.00000000 0.00000000
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8 0.37820953 -0.07103324 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 3.55636984 0.00000000 0.00000000
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11 -0.07560743 0.01420017 0.00000000 0.00000000 0.00000000
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12 0.01420017 0.07560743 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -0.72710554 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00511690 0.12726119 -0.00032811
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15 0.00000000 0.00000000 0.00000000 0.00037887 0.14694857
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16 -0.00052057 0.00009777 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00511690 -0.12726119 0.00032811
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18 0.00009777 0.00052057 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.00782203 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.06644203 -0.93424772 0.00240871
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21 0.00000000 0.00000000 0.00000000 -0.00278134 -1.07877635
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22 0.00344397 -0.00064683 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.06644203 0.93424772 -0.00240871
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24 -0.00064683 -0.00344397 0.00000000 -0.00000000 0.00000000
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25 0.00000000 0.00000000 0.02119628 0.00000000 0.00000000
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26 -0.14599463 0.02741991 0.00000000 0.00000000 0.00000000
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27 0.01226256 0.06529078 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.61254162 0.00000117 -0.00000000
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29 -0.06529078 0.01226256 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000135
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31 -0.06526530 0.01225777 0.00000000 0.00000000 0.00000000
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32 0.02741991 0.14599463 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.61254162 -0.00000117 0.00000000
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34 0.01225777 0.06526530 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -1.36915096 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.05272667 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.09086725 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.28709292 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.12818748 0.00000000 0.00000000
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40 2.24469404 -0.42158613 0.00000000 0.00000000 0.00000000
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41 -0.42158613 -2.24469404 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -2.07295275 0.00000000 0.00000000
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43 -8.48000658 1.59266834 0.00000000 0.00000000 0.00000000
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44 1.59266834 8.48000658 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 7.84265236 0.00000000 0.00000000
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46 1.56847767 -0.29458288 0.00000000 0.00000000 0.00000000
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47 -0.29458288 -1.56847767 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.48498437 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.00306493 0.00000280 -0.00000001
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50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000324
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51 -0.00001597 0.00000300 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.00306493 -0.00000280 0.00000001
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53 0.00000300 0.00001597 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00511141 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.04672854 -0.00001964 0.00000005
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56 0.00000000 0.00000000 0.00000000 -0.00000006 -0.00002267
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57 0.00009531 -0.00001790 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.04672854 0.00001964 -0.00000005
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59 -0.00001790 -0.00009531 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 -0.00673794 0.00000000 0.00000000
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61 3.31386050 -0.62239111 0.00000000 0.00000000 0.00000000
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62 -0.27834177 -1.48200347 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -1.36684038 0.00000004 0.00000000
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64 1.48200347 -0.27834177 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
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66 1.48200262 -0.27834161 0.00000000 0.00000000 0.00000000
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67 -0.62239111 -3.31386050 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -1.36684038 -0.00000004 0.00000000
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69 -0.27834161 -1.48200262 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -3.05593662 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00319833 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.01660618 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.04190672 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.02655220 0.00000000 0.00000000
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5 -0.00000072 -0.00006718 0.00000000 -0.00351587 -0.00165567
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6 -0.00006718 0.00000072 0.00000000 -0.00165567 0.00351587
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7 0.00000000 0.00000000 0.05680326 0.00000000 0.00000000
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|
|
17 -0.58453736 0.00488240 0.00000000 0.00000000 0.02098835
|
|
18 0.00000000 0.00000000 0.00000454 0.00000652 0.00000000
|
|
19 -0.58565868 0.01516216 0.00000000 0.00000000 0.00863816
|
|
20 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00000521 0.00000363 0.00000000
|
|
23 0.96654046 -0.01185064 0.00000000 0.00000000 -0.03190392
|
|
24 0.00000000 0.00000000 -0.00000363 -0.00000521 0.00000000
|
|
25 0.96753226 -0.02106778 0.00000000 0.00000000 -0.02059018
|
|
26 0.00000000 0.00000000 4.17579599 -2.91063662 0.00000000
|
|
27 0.00000000 0.00000000 1.30167627 1.86747274 0.00000000
|
|
28 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
|
|
29 0.00000000 0.00000000 1.86747274 -1.30167627 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 1.86747210 -1.30167582 0.00000000
|
|
32 0.00000000 0.00000000 2.91063662 4.17579599 0.00000000
|
|
33 -0.05735907 1.65892185 0.00000000 0.00000000 1.27029586
|
|
34 0.00000000 0.00000000 1.30167582 1.86747210 0.00000000
|
|
35 -0.12808211 3.70781058 0.00000000 0.00000000 2.84256522
|
|
36 0.19271903 9.68822762 0.00000000 0.00000000 -10.99855012
|
|
37 -0.05361758 -2.23160599 0.00000000 0.00000000 2.44729000
|
|
38 -0.09731085 -6.31570223 0.00000000 0.00000000 7.32086887
|
|
39 -0.08455586 -2.60062432 0.00000000 0.00000000 2.88308011
|
|
40 0.00000000 0.00000000 0.03758056 -0.02619461 0.00000000
|
|
41 0.00000000 0.00000000 0.02619461 0.03758056 0.00000000
|
|
42 -0.12187735 -0.23062680 0.00000000 0.00000000 -0.48714479
|
|
43 0.00000000 0.00000000 -0.26095328 0.18189111 0.00000000
|
|
44 0.00000000 0.00000000 -0.18189111 -0.26095328 0.00000000
|
|
45 0.99096760 1.62547749 0.00000000 0.00000000 3.34749156
|
|
46 0.00000000 0.00000000 0.01819537 -0.01268264 0.00000000
|
|
47 0.00000000 0.00000000 0.01268264 0.01819537 0.00000000
|
|
48 -0.04262031 -0.11146477 0.00000000 0.00000000 -0.23640738
|
|
49 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00021273 0.00014828 0.00000000
|
|
52 -0.01207150 -0.37605613 0.00000000 0.00000000 0.44423673
|
|
53 0.00000000 0.00000000 -0.00014828 -0.00021273 0.00000000
|
|
54 0.00570962 -0.37445600 0.00000000 0.00000000 0.44693961
|
|
55 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00016756 -0.00011680 0.00000000
|
|
58 0.01510406 0.61567569 0.00000000 0.00000000 -0.72404120
|
|
59 0.00000000 0.00000000 0.00011680 0.00016756 0.00000000
|
|
60 -0.00058058 0.61452182 0.00000000 0.00000000 -0.72619444
|
|
61 0.00000000 0.00000000 0.14771965 -0.10296437 0.00000000
|
|
62 0.00000000 0.00000000 0.04604707 0.06606223 0.00000000
|
|
63 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
|
|
64 0.00000000 0.00000000 0.06606223 -0.04604707 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.06603981 -0.04603143 0.00000000
|
|
67 0.00000000 0.00000000 0.10296437 0.14771965 0.00000000
|
|
68 -0.26077844 -0.41270469 0.00000000 0.00000000 -0.84571868
|
|
69 0.00000000 0.00000000 0.04603143 0.06603981 0.00000000
|
|
70 -0.58031050 -0.92272433 0.00000000 0.00000000 -1.89078938
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.82196833 59.09377720 48.75857744
|
|
2 0.00000000 0.00000000 0.33505793 -28.65319076 -23.61500534
|
|
3 0.00000000 0.00000000 1.33795983 -34.79845132 -28.81125969
|
|
4 0.00000000 0.00000000 0.41569326 -16.65777887 -13.63775031
|
|
5 -0.05470116 0.00202415 0.00000000 0.00000000 0.00000000
|
|
6 0.00202415 0.05470116 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.60265832 -0.05413474 0.10586187
|
|
8 0.34827707 -0.01288760 0.00000000 0.00000000 0.00000000
|
|
9 -0.01288760 -0.34827707 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 3.76830088 0.20060733 -0.39404450
|
|
11 -0.02711613 0.00100340 0.00000000 0.00000000 0.00000000
|
|
12 0.00100340 0.02711613 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.30458940 -0.04987426 0.08887125
|
|
14 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00024705 -0.00000914 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.08679121 3.82792964 3.16167204
|
|
18 -0.00000914 -0.00024705 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.09519775 3.83466441 3.15150369
|
|
20 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00019852 0.00000735 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.13942390 3.57288093 2.94907026
|
|
24 0.00000735 0.00019852 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.14669523 3.56123001 2.96647644
|
|
26 -0.19365678 0.00716605 0.00000000 0.00000000 0.00000000
|
|
27 0.00320475 0.08660595 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
|
|
29 -0.08660595 0.00320475 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.08663325 0.00320576 0.00000000 0.00000000 0.00000000
|
|
32 0.00716605 0.19365678 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.93234071 -0.03850431 0.07714272
|
|
34 0.00320576 0.08663325 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.08596202 -0.08808656 0.17543120
|
|
36 0.00000000 0.00000000 2.56501086 48.65384487 -59.18327928
|
|
37 0.00000000 0.00000000 -0.52722689 -23.59568448 28.66947820
|
|
38 0.00000000 0.00000000 -1.77982556 -28.63109198 34.94742231
|
|
39 0.00000000 0.00000000 -0.63479900 -13.73547496 16.57846141
|
|
40 1.35602167 -0.05017804 0.00000000 0.00000000 0.00000000
|
|
41 -0.05017804 -1.35602167 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.25905396 0.07344966 0.09353823
|
|
43 -9.01999993 0.33377485 0.00000000 0.00000000 0.00000000
|
|
44 0.33377485 9.01999993 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.23112790 -0.27254185 -0.34837389
|
|
46 0.66704500 -0.02468324 0.00000000 0.00000000 0.00000000
|
|
47 -0.02468324 -0.66704500 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.62683028 0.06600220 0.07767251
|
|
49 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00001069 -0.00000040 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.11180168 3.15085183 -3.83666839
|
|
53 -0.00000040 -0.00001069 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11857846 3.15942214 -3.82797012
|
|
55 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000844 0.00000031 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.17915716 2.94115187 -3.57895917
|
|
59 0.00000031 0.00000844 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.18505390 2.92637269 -3.59381398
|
|
61 5.05993377 -0.18723710 0.00000000 0.00000000 0.00000000
|
|
62 -0.08373498 -2.26287117 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
|
|
64 2.26287117 -0.08373498 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 2.26287238 -0.08373502 0.00000000 0.00000000 0.00000000
|
|
67 -0.18723710 -5.05993377 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.05642553 0.05260410 0.06835229
|
|
69 -0.08373502 -2.26287238 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.59929622 0.12014219 0.15534057
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993935
|
|
2 0.04556191
|
|
3 0.24230792
|
|
4 0.35130692
|
|
5 0.47829800
|
|
6 0.47829800
|
|
7 0.48448314
|
|
8 0.54473443
|
|
9 0.54473443
|
|
10 0.56347412
|
|
11 1.12699598
|
|
12 1.22097654
|
|
13 1.81856052
|
|
14 1.82540986
|
|
15 1.82540986
|
|
16 1.89456892
|
|
17 1.89456892
|
|
18 1.92280618
|
|
19 2.06814698
|
|
20 2.06814698
|
|
21 2.06814949
|
|
22 2.06814949
|
|
23 2.07021551
|
|
24 2.11293354
|
|
25 2.11293354
|
|
26 2.11293364
|
|
27 2.11293364
|
|
28 2.11470820
|
|
29 3.05797003
|
|
30 3.13349793
|
|
31 4.41790430
|
|
32 4.43058553
|
|
33 4.43058553
|
|
34 4.47920759
|
|
35 4.47920759
|
|
36 4.51288115
|
|
37 6.05501669
|
|
38 6.05501669
|
|
39 6.05501765
|
|
40 6.05501765
|
|
41 6.05501808
|
|
42 6.05501808
|
|
43 6.05507572
|
|
44 6.08672195
|
|
45 6.08672195
|
|
46 6.08672286
|
|
47 6.08672286
|
|
48 6.08672310
|
|
49 6.08672310
|
|
50 6.08677950
|
|
51 8.12085867
|
|
52 8.12085867
|
|
53 8.12085961
|
|
54 8.12085961
|
|
55 8.12169674
|
|
56 8.16500429
|
|
57 8.16500429
|
|
58 8.16500490
|
|
59 8.16500490
|
|
60 8.16582466
|
|
61 9.63837220
|
|
62 9.68640703
|
|
63 9.70012531
|
|
64 9.70012531
|
|
65 9.71122433
|
|
66 9.74328818
|
|
67 9.74328818
|
|
68 9.75989175
|
|
69 22.39886072
|
|
70 22.46146709
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993935
|
|
2 0.04556191
|
|
3 0.24230792
|
|
4 0.35130692
|
|
5 0.47829800
|
|
6 0.47829800
|
|
7 0.48448314
|
|
8 0.54473443
|
|
9 0.54473443
|
|
10 0.56347412
|
|
11 1.12699598
|
|
12 1.22097654
|
|
13 1.81856052
|
|
14 1.82540986
|
|
15 1.82540986
|
|
16 1.89456892
|
|
17 1.89456892
|
|
18 1.92280618
|
|
19 2.06814698
|
|
20 2.06814698
|
|
21 2.06814949
|
|
22 2.06814949
|
|
23 2.07021551
|
|
24 2.11293354
|
|
25 2.11293354
|
|
26 2.11293364
|
|
27 2.11293364
|
|
28 2.11470820
|
|
29 3.05797003
|
|
30 3.13349793
|
|
31 4.41790430
|
|
32 4.43058553
|
|
33 4.43058553
|
|
34 4.47920759
|
|
35 4.47920759
|
|
36 4.51288115
|
|
37 6.05501669
|
|
38 6.05501669
|
|
39 6.05501765
|
|
40 6.05501765
|
|
41 6.05501808
|
|
42 6.05501808
|
|
43 6.05507572
|
|
44 6.08672195
|
|
45 6.08672195
|
|
46 6.08672286
|
|
47 6.08672286
|
|
48 6.08672310
|
|
49 6.08672310
|
|
50 6.08677950
|
|
51 8.12085867
|
|
52 8.12085867
|
|
53 8.12085961
|
|
54 8.12085961
|
|
55 8.12169674
|
|
56 8.16500429
|
|
57 8.16500429
|
|
58 8.16500490
|
|
59 8.16500490
|
|
60 8.16582466
|
|
61 9.63837220
|
|
62 9.68640703
|
|
63 9.70012531
|
|
64 9.70012531
|
|
65 9.71122433
|
|
66 9.74328818
|
|
67 9.74328818
|
|
68 9.75989175
|
|
69 22.39886072
|
|
70 22.46146709
|
|
|
|
Total CPU time for UHF = 1.346 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.555 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.400313 | 10.893078 |
|
|
| 2 | 0.400486 | 10.897773 |
|
|
| 3 | 0.473210 | 12.876694 |
|
|
| 4 | 0.473916 | 12.895924 |
|
|
| 5 | 0.588387 | 16.010838 |
|
|
| 6 | 0.596994 | 16.245042 |
|
|
| 7 | 0.597004 | 16.245314 |
|
|
| 8 | 0.597004 | 16.245314 |
|
|
| 9 | 0.601653 | 16.371815 |
|
|
| 10 | 0.601653 | 16.371815 |
|
|
| 11 | 0.738185 | 20.087045 |
|
|
| 12 | 0.738403 | 20.092978 |
|
|
| 13 | 0.906899 | 24.677970 |
|
|
| 14 | 0.907151 | 24.684845 |
|
|
| 15 | 0.910108 | 24.765310 |
|
|
| 16 | 0.910108 | 24.765310 |
|
|
| 17 | 0.910118 | 24.765579 |
|
|
| 18 | 0.910118 | 24.765579 |
|
|
| 19 | 1.228162 | 33.419979 |
|
|
| 20 | 1.228166 | 33.420109 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.319016 0.101771 0.027172
|
|
3 -0.000000 -0.000000 0.155851 0.024290 0.007663
|
|
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 1.277419 1.631799 0.640087
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
9 -1.001271 -0.884781 0.000000 1.785380 0.716120
|
|
10 0.884781 -1.001271 -0.000000 1.785380 0.716120
|
|
11 0.000000 0.000000 0.249170 0.062085 0.030554
|
|
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
14 -0.000000 -0.000000 0.003845 0.000015 0.000009
|
|
15 0.010584 0.008410 0.000000 0.000183 0.000111
|
|
16 -0.008410 0.010584 0.000000 0.000183 0.000111
|
|
17 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
20 0.000000 0.000000 0.010773 0.000116 0.000095
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.893078 eV f = 0.0000 <S**2> = 0.3150
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.682891
|
|
1A -> 3A = 0.176288
|
|
1B -> 2B = 0.682891
|
|
1B -> 3B = 0.176288
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.897773 eV f = 0.0272 <S**2> = 0.3241
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.684484
|
|
1A -> 3A = -0.167381
|
|
1B -> 2B = 0.684484
|
|
1B -> 3B = 0.167381
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.876694 eV f = 0.0077 <S**2> = 0.9057
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.163745
|
|
1A -> 3A = -0.680313
|
|
1B -> 2B = -0.163745
|
|
1B -> 3B = 0.680313
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.895924 eV f = 0.0000 <S**2> = 0.9045
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.173886
|
|
1A -> 3A = 0.678227
|
|
1B -> 2B = -0.173886
|
|
1B -> 3B = 0.678227
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.010838 eV f = 0.6401 <S**2> = 0.9453
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.376075
|
|
1A -> 7A = 0.567382
|
|
1A -> 10A = -0.172159
|
|
1B -> 4B = 0.376075
|
|
1B -> 7B = 0.567382
|
|
1B -> 10B = 0.172159
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.245042 eV f = 0.0000 <S**2> = 0.9462
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.382860
|
|
1A -> 7A = 0.563580
|
|
1A -> 10A = -0.174106
|
|
1B -> 4B = -0.382860
|
|
1B -> 7B = -0.563580
|
|
1B -> 10B = -0.174106
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.245314 eV f = 0.0000 <S**2> = 1.0003
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.402768
|
|
1A -> 6A = -0.579830
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1B -> 5B = -0.244310
|
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1B -> 6B = -0.662373
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-------------------------------------------------------------
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Excitation n. 8: 16.245314 eV f = 0.0000 <S**2> = 1.0003
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1A -> 5A = 0.579830
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1A -> 6A = -0.402768
|
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1B -> 5B = 0.662373
|
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1B -> 6B = -0.244310
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|
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-------------------------------------------------------------
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Excitation n. 9: 16.371815 eV f = 0.7161 <S**2> = 0.9998
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|
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|
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1A -> 5A = 0.696899
|
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1A -> 6A = -0.112577
|
|
1B -> 5B = -0.702843
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|
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-------------------------------------------------------------
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Excitation n. 10: 16.371815 eV f = 0.7161 <S**2> = 0.9998
|
|
-------------------------------------------------------------
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1A -> 5A = -0.112577
|
|
1A -> 6A = -0.696899
|
|
1B -> 6B = 0.702843
|
|
|
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-------------------------------------------------------------
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Excitation n. 11: 20.087045 eV f = 0.0306 <S**2> = 0.8441
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1A -> 4A = -0.595330
|
|
1A -> 7A = 0.365590
|
|
1B -> 4B = -0.595330
|
|
1B -> 7B = 0.365590
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|
|
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-------------------------------------------------------------
|
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Excitation n. 12: 20.092978 eV f = 0.0000 <S**2> = 0.8482
|
|
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|
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1A -> 4A = 0.591094
|
|
1A -> 7A = -0.371187
|
|
1A -> 10A = 0.100749
|
|
1B -> 4B = -0.591094
|
|
1B -> 7B = 0.371187
|
|
1B -> 10B = 0.100749
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.677970 eV f = 0.0000 <S**2> = 0.9999
|
|
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|
|
1A -> 7A = 0.198613
|
|
1A -> 10A = 0.674972
|
|
1B -> 7B = -0.198613
|
|
1B -> 10B = 0.674972
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.684845 eV f = 0.0000 <S**2> = 0.9940
|
|
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|
|
1A -> 7A = -0.194617
|
|
1A -> 10A = -0.676087
|
|
1B -> 7B = -0.194617
|
|
1B -> 10B = 0.676087
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.765310 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.693774
|
|
1A -> 9A = -0.135294
|
|
1B -> 8B = -0.560220
|
|
1B -> 9B = -0.431021
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.765310 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.135294
|
|
1A -> 9A = -0.693774
|
|
1B -> 8B = 0.431021
|
|
1B -> 9B = -0.560220
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.765579 eV f = 0.0000 <S**2> = 0.9997
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.703518
|
|
1B -> 8B = -0.660277
|
|
1B -> 9B = -0.252490
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.765579 eV f = 0.0000 <S**2> = 0.9997
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.703518
|
|
1B -> 8B = -0.252490
|
|
1B -> 9B = 0.660277
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.419979 eV f = 0.0000 <S**2> = 1.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702078
|
|
1B -> 11B = -0.702078
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.420109 eV f = 0.0001 <S**2> = 1.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702077
|
|
1B -> 11B = -0.702077
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.138040
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.626 seconds
|
|
|