2603 lines
186 KiB
Plaintext
2603 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000116 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.349889 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 1.6062672066
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------------------
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Nuclear repulsion energy = 0.6225614243
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.101 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 | -1.0674163613 | -0.7362284495 | 1.000000 |
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| 2 | -1.1215622988 | -0.6452806993 | 0.026304 |
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| 3 | -1.1243219246 | -0.6277101113 | 0.011648 |
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| 4 | -1.1249736031 | -0.6238394229 | 0.007999 |
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| 5 | -1.1253182622 | -0.6227731831 | 0.006188 |
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| 6 | -1.1255209326 | -0.6223854349 | 0.004789 |
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| 7 | -1.1256415000 | -0.6222071645 | 0.003702 |
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| 8 | -1.1257133786 | -0.6221127817 | 0.002861 |
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| 9 | -1.1257562649 | -0.6220592717 | 0.002210 |
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| 10 | -1.1257818638 | -0.6220280093 | 0.001708 |
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| 11 | -1.1257971478 | -0.6220095106 | 0.001320 |
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| 12 | -1.1258062745 | -0.6219985056 | 0.001020 |
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| 13 | -1.1258117249 | -0.6219919438 | 0.000788 |
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| 14 | -1.1258149800 | -0.6219880275 | 0.000609 |
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| 15 | -1.1258169241 | -0.6219856891 | 0.000471 |
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| 16 | -1.1258180853 | -0.6219842927 | 0.000364 |
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| 17 | -1.1258187788 | -0.6219834586 | 0.000281 |
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| 18 | -1.1258191930 | -0.6219829605 | 0.000217 |
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| 19 | -1.1258194404 | -0.6219826630 | 0.000168 |
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| 20 | -1.1258195881 | -0.6219824853 | 0.000130 |
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| 21 | -1.1258196764 | -0.6219823792 | 0.000100 |
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| 22 | -1.1258197291 | -0.6219823158 | 0.000078 |
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| 23 | -1.1258197606 | -0.6219822779 | 0.000060 |
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| 24 | -1.1258197794 | -0.6219822553 | 0.000046 |
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| 25 | -1.1258197906 | -0.6219822418 | 0.000036 |
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| 26 | -1.1258197973 | -0.6219822338 | 0.000028 |
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| 27 | -1.1258198013 | -0.6219822289 | 0.000021 |
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| 28 | -1.1258198037 | -0.6219822261 | 0.000017 |
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| 29 | -1.1258198052 | -0.6219822243 | 0.000013 |
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| 30 | -1.1258198060 | -0.6219822233 | 0.000010 |
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| 31 | -1.1258198065 | -0.6219822227 | 0.000008 |
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| 32 | -1.1258198068 | -0.6219822223 | 0.000006 |
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| 33 | -1.1258198070 | -0.6219822221 | 0.000005 |
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| 34 | -1.1258198071 | -0.6219822220 | 0.000004 |
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| 35 | -1.1258198072 | -0.6219822219 | 0.000003 |
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| 36 | -1.1258198072 | -0.6219822219 | 0.000002 |
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| 37 | -1.1258198072 | -0.6219822218 | 0.000002 |
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| 38 | -1.1258198073 | -0.6219822218 | 0.000001 |
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| 39 | -1.1258198073 | -0.6219822218 | 0.000001 |
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| 40 | -1.1258198073 | -0.6219822218 | 0.000001 |
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| 41 | -1.1258198073 | -0.6219822218 | 0.000001 |
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| 42 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 43 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 44 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 45 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 46 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 47 | -1.1258198073 | -0.6219822218 | 0.000000 |
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| 48 | -1.1258198073 | -0.6219822218 | 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: -2.3703634534 au
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One-electron a energy: -1.1851817267 au
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One-electron b energy: -1.1851817267 au
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Kinetic energy: 1.0253141666 au
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Kinetic a energy: 0.5126570833 au
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Kinetic b energy: 0.5126570833 au
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Potential energy: -3.3956776200 au
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Potential a energy: -1.6978388100 au
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Potential b energy: -1.6978388100 au
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-------------------------------------------------
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Two-electron energy: 0.6219822218 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.6219822218 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 1.2439644436 au
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Hartree aa energy: 0.3109911109 au
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Hartree ab energy: 0.6219822218 au
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Hartree bb energy: 0.3109911109 au
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Exchange energy: -0.6219822218 au
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Exchange a energy: -0.3109911109 au
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Exchange b energy: -0.3109911109 au
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-------------------------------------------------
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Electronic energy: -1.7483812316 au
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Nuclear repulsion: 0.6225614243 au
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UHF energy: -1.1258198073 au
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-------------------------------------------------
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UHF HOMO a energy: -15.325439 eV
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UHF LUMO a energy: 3.556792 eV
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UHF HOMOa-LUMOa gap: 18.882231 eV
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-------------------------------------------------
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UHF HOMO b energy: -15.325439 eV
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UHF LUMO b energy: 3.556792 eV
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UHF HOMOb-LUMOb gap : 18.882231 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.000000
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<S**2> (exact) : 0.000000
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<S**2> : 0.000000
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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 -0.78248647 -0.42975628 -0.05118756 0.00000000 0.00000000
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2 0.03447680 -0.27098295 -0.18610283 0.00000000 0.00000000
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3 0.12038152 0.60033484 1.59132603 0.00000000 0.00000000
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4 0.12030784 -2.33208167 -1.11108017 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.32499612 -0.34860988
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6 0.00000000 0.00000000 0.00000000 -0.34860988 0.32499612
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7 -0.00459821 0.01654935 -0.01942707 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 1.16061592 1.24494463
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9 0.00000000 0.00000000 0.00000000 1.24494463 -1.16061592
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10 -0.01002668 -0.16294615 0.11182720 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -0.57468839 -0.61644444
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12 0.00000000 0.00000000 0.00000000 -0.61644444 0.57468839
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13 -0.01982444 -0.15735229 -0.03541963 0.00000000 0.00000000
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14 -0.00107894 -0.00574902 -0.01334153 0.00000000 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 -0.00082041 -0.00088002
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17 -0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 -0.00088002 0.00082041
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19 -0.00273270 -0.01727479 -0.01398155 0.00000000 0.00000000
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20 0.00022588 -0.09191823 -0.19459984 0.00000000 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 -0.00175499 -0.00188250
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23 0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00188250 0.00175499
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25 -0.00318350 -0.20948591 -0.18589309 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -0.47453588 -0.50901498
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27 0.00000000 0.00000000 0.00000000 -0.22763842 0.21221890
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28 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -0.21221890 -0.22763842
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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 -0.21141806 -0.22677940
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32 0.00000000 0.00000000 0.00000000 -0.50901498 0.47453588
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33 -0.00020832 0.00962253 -0.01435562 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.22677940 0.21141806
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35 -0.00099360 -0.00215869 -0.04784547 0.00000000 0.00000000
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36 -0.78248739 0.42975573 -0.05118758 0.00000000 0.00000000
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37 0.03447670 0.27098292 -0.18610321 0.00000000 0.00000000
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38 0.12038122 -0.60033382 1.59132711 0.00000000 0.00000000
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39 0.12030766 2.33208097 -1.11108305 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.32499621 -0.34860997
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41 0.00000000 0.00000000 0.00000000 -0.34860997 0.32499621
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42 0.00459820 0.01654940 0.01942706 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 1.16061620 1.24494493
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44 0.00000000 0.00000000 0.00000000 1.24494493 -1.16061620
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45 0.01002671 -0.16294631 -0.11182698 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.57468871 -0.61644478
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47 0.00000000 0.00000000 0.00000000 -0.61644478 0.57468871
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48 0.01982444 -0.15735212 0.03541992 0.00000000 0.00000000
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49 -0.00107894 0.00574901 -0.01334154 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 0.00082041 0.00088002
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52 -0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00088002 -0.00082041
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54 -0.00273270 0.01727478 -0.01398158 0.00000000 0.00000000
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55 0.00022587 0.09191812 -0.19459998 0.00000000 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 0.00175500 0.00188252
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58 0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00188252 -0.00175500
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60 -0.00318351 0.20948580 -0.18589341 0.00000000 0.00000000
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|
61 0.00000000 0.00000000 0.00000000 -0.47453599 -0.50901511
|
|
62 0.00000000 0.00000000 0.00000000 -0.22763848 0.21221895
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63 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000
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|
64 0.00000000 0.00000000 0.00000000 -0.21221895 -0.22763848
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
66 0.00000000 0.00000000 0.00000000 -0.21141812 -0.22677946
|
|
67 0.00000000 0.00000000 0.00000000 -0.50901511 0.47453599
|
|
68 0.00020831 0.00962256 0.01435561 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.22677946 0.21141812
|
|
70 0.00099359 -0.00215861 0.04784549 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 -0.13285085 -0.25503187 0.00000000 0.00000000 0.12433762
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|
2 0.88506030 0.00280014 0.00000000 0.00000000 1.61049183
|
|
3 -1.77250816 1.21077273 0.00000000 0.00000000 14.66404470
|
|
4 2.94035480 -0.41849998 0.00000000 0.00000000 0.74118042
|
|
5 0.00000000 0.00000000 -0.65385842 0.08156461 0.00000000
|
|
6 0.00000000 0.00000000 0.08156461 0.65385842 0.00000000
|
|
7 -0.00465444 -0.58058388 0.00000000 0.00000000 0.08934507
|
|
8 0.00000000 0.00000000 2.38285165 -0.29724533 0.00000000
|
|
9 0.00000000 0.00000000 -0.29724533 -2.38285165 0.00000000
|
|
10 0.41338251 2.20444317 0.00000000 0.00000000 0.77665726
|
|
11 0.00000000 0.00000000 -1.93751837 0.24169289 0.00000000
|
|
12 0.00000000 0.00000000 0.24169289 1.93751837 0.00000000
|
|
13 0.80034309 -1.55686972 0.00000000 0.00000000 7.90913174
|
|
14 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00132923 -0.00016581 0.00000000
|
|
17 0.01297925 -0.01434540 0.00000000 0.00000000 0.00542130
|
|
18 0.00000000 0.00000000 -0.00016581 -0.00132923 0.00000000
|
|
19 0.04970602 0.01681666 0.00000000 0.00000000 0.06445511
|
|
20 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.11170724 0.01393476 0.00000000
|
|
23 0.27195008 -0.02603784 0.00000000 0.00000000 -0.10373625
|
|
24 0.00000000 0.00000000 0.01393476 0.11170724 0.00000000
|
|
25 0.63490211 -0.17696416 0.00000000 0.00000000 1.40405499
|
|
26 0.00000000 0.00000000 -0.93685553 0.11686667 0.00000000
|
|
27 0.00000000 0.00000000 0.05226436 0.41897453 0.00000000
|
|
28 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356
|
|
29 0.00000000 0.00000000 -0.41897453 0.05226436 0.00000000
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|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.45678316 0.05698075 0.00000000
|
|
32 0.00000000 0.00000000 0.11686667 0.93685553 0.00000000
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|
33 -0.00969971 -0.38161296 0.00000000 0.00000000 0.03415356
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|
34 0.00000000 0.00000000 0.05698075 0.45678316 0.00000000
|
|
35 0.05180222 -0.90541927 0.00000000 0.00000000 0.32074035
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|
36 0.13285067 -0.25503198 0.00000000 0.00000000 -0.12434162
|
|
37 -0.88506000 0.00280019 0.00000000 0.00000000 -1.61049395
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|
38 1.77250692 1.21077132 0.00000000 0.00000000 -14.66403536
|
|
39 -2.94035422 -0.41849973 0.00000000 0.00000000 -0.74118108
|
|
40 0.00000000 0.00000000 0.65385822 -0.08156458 0.00000000
|
|
41 0.00000000 0.00000000 -0.08156458 -0.65385822 0.00000000
|
|
42 -0.00465437 0.58058389 0.00000000 0.00000000 0.08934465
|
|
43 0.00000000 0.00000000 -2.38285089 0.29724524 0.00000000
|
|
44 0.00000000 0.00000000 0.29724524 2.38285089 0.00000000
|
|
45 0.41338233 -2.20444318 0.00000000 0.00000000 0.77665884
|
|
46 0.00000000 0.00000000 1.93751808 -0.24169285 0.00000000
|
|
47 0.00000000 0.00000000 -0.24169285 -1.93751808 0.00000000
|
|
48 0.80034336 1.55687020 0.00000000 0.00000000 7.90913058
|
|
49 -0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542136
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00132923 -0.00016581 0.00000000
|
|
52 -0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542136
|
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21 22 23 24 25
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26 27 28 29 30
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33 0.00000000 -0.12988283 0.04577098 0.40818755 0.86092614
|
|
34 0.51594173 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 1.75645804 2.27159724 -0.01048116 2.60312658
|
|
36 0.00000000 -0.40504543 -2.88637947 56.39386095 59.85755354
|
|
37 0.00000000 -2.24633265 -2.38037847 -26.76408020 -30.30065372
|
|
38 0.00000000 -0.40435143 -0.34407186 -32.34824690 -40.99070917
|
|
39 0.00000000 0.22892842 0.42368988 -16.09938504 -16.45278455
|
|
40 0.02308582 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00796731 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 1.08441254 1.14180264 -0.71898113 1.48729276
|
|
43 0.73253831 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -0.25281147 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -0.00000000 0.46071008 2.75683698 1.16762911 -2.55801719
|
|
46 0.33723441 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.11638535 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47485725 1.83793647 0.09406950 2.82730494
|
|
49 0.00000000 0.26679036 -0.26378810 3.61375104 3.82897765
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -1.17217927 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.26679036 -0.26378810 3.61375104 3.82897765
|
|
53 0.40453907 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.51262315 -3.00944112 3.54627345 3.00786372
|
|
55 0.00000000 0.17774574 -0.38578133 3.17486466 3.97724672
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -1.05895725 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.17774574 -0.38578133 3.17486466 3.97724672
|
|
59 0.36546422 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.68577647 -2.79998117 2.63039383 2.46123944
|
|
61 -0.08072102 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.01245857 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.12988287 0.04577098 -0.40818754 0.86092614
|
|
64 -0.03609954 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.49497601 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.02785820 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.12988287 0.04577098 -0.40818754 0.86092614
|
|
69 -0.51594173 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.75645797 2.27159724 0.01048120 2.60312658
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.78248739 0.42975573 -0.05118758 0.00000000 0.00000000
|
|
2 -0.03447670 0.27098292 -0.18610321 0.00000000 0.00000000
|
|
3 -0.12038122 -0.60033382 1.59132711 0.00000000 0.00000000
|
|
4 -0.12030766 2.33208097 -1.11108305 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.31982885 0.35335670
|
|
6 0.00000000 0.00000000 0.00000000 0.35335670 0.31982885
|
|
7 0.00459820 -0.01654940 -0.01942706 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 1.14216269 -1.26189628
|
|
9 0.00000000 0.00000000 0.00000000 -1.26189628 -1.14216269
|
|
10 0.01002671 0.16294631 0.11182698 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.56555131 0.62483838
|
|
12 0.00000000 0.00000000 0.00000000 0.62483838 0.56555131
|
|
13 0.01982444 0.15735212 -0.03541992 0.00000000 0.00000000
|
|
14 0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00080737 0.00089200
|
|
17 0.00107894 0.00574901 -0.01334154 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00089200 0.00080737
|
|
19 0.00273270 0.01727478 -0.01398158 0.00000000 0.00000000
|
|
20 -0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.00172710 0.00190815
|
|
23 -0.00022587 0.09191812 -0.19459998 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00190815 0.00172710
|
|
25 0.00318351 0.20948580 -0.18589341 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.46699099 0.51594593
|
|
27 0.00000000 0.00000000 0.00000000 0.23073804 0.20884472
|
|
28 0.00020831 -0.00962256 -0.01435561 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.20884472 0.23073804
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -0.20805662 0.22986732
|
|
32 0.00000000 0.00000000 0.00000000 0.51594593 0.46699099
|
|
33 0.00020831 -0.00962256 -0.01435561 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.22986732 0.20805662
|
|
35 0.00099359 0.00215861 -0.04784549 0.00000000 0.00000000
|
|
36 0.78248647 -0.42975628 -0.05118756 0.00000000 0.00000000
|
|
37 -0.03447680 -0.27098295 -0.18610283 0.00000000 0.00000000
|
|
38 -0.12038152 0.60033484 1.59132603 0.00000000 0.00000000
|
|
39 -0.12030784 -2.33208167 -1.11108017 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.31982877 0.35335661
|
|
41 0.00000000 0.00000000 0.00000000 0.35335661 0.31982877
|
|
42 -0.00459821 -0.01654935 0.01942707 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 1.14216241 -1.26189598
|
|
44 0.00000000 0.00000000 0.00000000 -1.26189598 -1.14216241
|
|
45 -0.01002668 0.16294615 -0.11182720 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.56555099 0.62483803
|
|
47 0.00000000 0.00000000 0.00000000 0.62483803 0.56555099
|
|
48 -0.01982444 0.15735229 0.03541963 0.00000000 0.00000000
|
|
49 0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00080737 -0.00089200
|
|
52 0.00107894 -0.00574902 -0.01334153 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.00089200 -0.00080737
|
|
54 0.00273270 -0.01727479 -0.01398155 0.00000000 0.00000000
|
|
55 -0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00172708 -0.00190814
|
|
58 -0.00022588 -0.09191823 -0.19459984 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.00190814 -0.00172708
|
|
60 0.00318350 -0.20948591 -0.18589309 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.46699087 0.51594580
|
|
62 0.00000000 0.00000000 0.00000000 0.23073798 0.20884467
|
|
63 -0.00020832 -0.00962253 0.01435562 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.20884467 0.23073798
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.20805657 0.22986726
|
|
67 0.00000000 0.00000000 0.00000000 0.51594580 0.46699087
|
|
68 -0.00020832 -0.00962253 0.01435562 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.22986726 0.20805657
|
|
70 -0.00099360 0.00215869 0.04784547 0.00000000 0.00000000
|
|
6 7 8 9 10
|
|
1 0.13285067 -0.25503198 0.00000000 0.00000000 0.12434162
|
|
2 -0.88506000 0.00280019 0.00000000 0.00000000 1.61049395
|
|
3 1.77250692 1.21077132 0.00000000 0.00000000 14.66403536
|
|
4 -2.94035422 -0.41849973 0.00000000 0.00000000 0.74118108
|
|
5 0.00000000 0.00000000 0.65207249 0.09478827 0.00000000
|
|
6 0.00000000 0.00000000 0.09478827 -0.65207249 0.00000000
|
|
7 0.00465437 -0.58058389 0.00000000 0.00000000 0.08934465
|
|
8 0.00000000 0.00000000 -2.37634318 -0.34543623 0.00000000
|
|
9 0.00000000 0.00000000 -0.34543623 2.37634318 0.00000000
|
|
10 -0.41338233 2.20444318 0.00000000 0.00000000 0.77665884
|
|
11 0.00000000 0.00000000 1.93222660 0.28087739 0.00000000
|
|
12 0.00000000 0.00000000 0.28087739 -1.93222660 0.00000000
|
|
13 -0.80034336 -1.55687020 0.00000000 0.00000000 7.90913058
|
|
14 -0.01297925 -0.01434540 0.00000000 0.00000000 0.00542136
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00132560 -0.00019269 0.00000000
|
|
17 -0.01297925 -0.01434540 0.00000000 0.00000000 0.00542136
|
|
18 0.00000000 0.00000000 -0.00019269 0.00132560 0.00000000
|
|
19 -0.04970601 0.01681666 0.00000000 0.00000000 0.06445522
|
|
20 -0.27194988 -0.02603779 0.00000000 0.00000000 -0.10373464
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.11140215 0.01619393 0.00000000
|
|
23 -0.27194988 -0.02603779 0.00000000 0.00000000 -0.10373464
|
|
24 0.00000000 0.00000000 0.01619393 -0.11140215 0.00000000
|
|
25 -0.63490195 -0.17696413 0.00000000 0.00000000 1.40405634
|
|
26 0.00000000 0.00000000 0.93429662 0.13581367 0.00000000
|
|
27 0.00000000 0.00000000 0.06073772 -0.41783015 0.00000000
|
|
28 0.00969967 -0.38161297 0.00000000 0.00000000 0.03415327
|
|
29 0.00000000 0.00000000 0.41783015 0.06073772 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.45553552 0.06621875 0.00000000
|
|
32 0.00000000 0.00000000 0.13581367 -0.93429662 0.00000000
|
|
33 0.00969967 -0.38161297 0.00000000 0.00000000 0.03415327
|
|
34 0.00000000 0.00000000 0.06621875 -0.45553552 0.00000000
|
|
35 -0.05180230 -0.90541928 0.00000000 0.00000000 0.32073976
|
|
36 -0.13285085 -0.25503187 0.00000000 0.00000000 -0.12433762
|
|
37 0.88506030 0.00280014 0.00000000 0.00000000 -1.61049183
|
|
38 -1.77250816 1.21077273 0.00000000 0.00000000 -14.66404470
|
|
39 2.94035480 -0.41849998 0.00000000 0.00000000 -0.74118042
|
|
40 0.00000000 0.00000000 -0.65207270 -0.09478830 0.00000000
|
|
41 0.00000000 0.00000000 -0.09478830 0.65207270 0.00000000
|
|
42 0.00465444 0.58058388 0.00000000 0.00000000 0.08934507
|
|
43 0.00000000 0.00000000 2.37634393 0.34543634 0.00000000
|
|
44 0.00000000 0.00000000 0.34543634 -2.37634393 0.00000000
|
|
45 -0.41338251 -2.20444317 0.00000000 0.00000000 0.77665726
|
|
46 0.00000000 0.00000000 -1.93222689 -0.28087743 0.00000000
|
|
47 0.00000000 0.00000000 -0.28087743 1.93222689 0.00000000
|
|
48 -0.80034309 1.55686972 0.00000000 0.00000000 7.90913174
|
|
49 0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542130
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00132560 -0.00019270 0.00000000
|
|
52 0.01297925 -0.01434540 0.00000000 0.00000000 -0.00542130
|
|
53 0.00000000 0.00000000 -0.00019270 0.00132560 0.00000000
|
|
54 0.04970602 0.01681666 0.00000000 0.00000000 -0.06445511
|
|
55 0.27195008 -0.02603784 0.00000000 0.00000000 0.10373625
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.11140216 0.01619393 0.00000000
|
|
58 0.27195008 -0.02603784 0.00000000 0.00000000 0.10373625
|
|
59 0.00000000 0.00000000 0.01619393 -0.11140216 0.00000000
|
|
60 0.63490211 -0.17696416 0.00000000 0.00000000 -1.40405499
|
|
61 0.00000000 0.00000000 -0.93429692 -0.13581372 0.00000000
|
|
62 0.00000000 0.00000000 -0.06073774 0.41783029 0.00000000
|
|
63 0.00969971 0.38161296 0.00000000 0.00000000 0.03415356
|
|
64 0.00000000 0.00000000 -0.41783029 -0.06073774 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.45553566 -0.06621877 0.00000000
|
|
67 0.00000000 0.00000000 -0.13581372 0.93429692 0.00000000
|
|
68 0.00969971 0.38161296 0.00000000 0.00000000 0.03415356
|
|
69 0.00000000 0.00000000 -0.06621877 0.45553566 0.00000000
|
|
70 -0.05180222 0.90541927 0.00000000 0.00000000 0.32074035
|
|
11 12 13 14 15
|
|
1 -1.81449842 -1.98308732 0.00000000 0.00000000 0.00000000
|
|
2 -0.92259851 -2.25525376 0.00000000 0.00000000 0.00000000
|
|
3 4.17179348 8.84030364 0.00000000 0.00000000 0.00000000
|
|
4 -0.28321412 -1.51892228 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.02072637 -1.01071722 0.00000000
|
|
6 0.00000000 0.00000000 -1.01071722 -1.02072637 0.00000000
|
|
7 0.16634437 0.08432372 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -3.84437924 3.80668160 0.00000000
|
|
9 0.00000000 0.00000000 3.80668160 3.84437924 0.00000000
|
|
10 -0.61168023 -0.91535296 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.68865557 -0.68190268 0.00000000
|
|
12 0.00000000 0.00000000 -0.68190268 -0.68865557 0.00000000
|
|
13 0.44029088 1.16883019 0.00000000 0.00000000 0.00000000
|
|
14 -0.02968035 -0.02759674 0.00000000 0.00000000 -0.08417963
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025853
|
|
16 0.00000000 0.00000000 0.00091796 -0.00090896 0.00000000
|
|
17 -0.02968035 -0.02759674 0.00000000 0.00000000 0.08417963
|
|
18 0.00000000 0.00000000 -0.00090896 -0.00091796 0.00000000
|
|
19 -0.05140337 -0.10199896 0.00000000 0.00000000 0.00000000
|
|
20 -0.71518357 -0.86880461 0.00000000 0.00000000 0.55691198
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00171035
|
|
22 0.00000000 0.00000000 -0.01242169 0.01229988 0.00000000
|
|
23 -0.71518357 -0.86880461 0.00000000 0.00000000 -0.55691198
|
|
24 0.00000000 0.00000000 0.01229988 0.01242169 0.00000000
|
|
25 -0.62048151 -1.36525197 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 1.51975181 -1.50484926 0.00000000
|
|
27 0.00000000 0.00000000 -0.67298905 -0.67965367 0.00000000
|
|
28 0.11488169 0.05018084 0.00000000 0.00000000 -0.01827689
|
|
29 0.00000000 0.00000000 0.67965367 -0.67298905 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005613
|
|
31 0.00000000 0.00000000 0.67698537 -0.67034692 0.00000000
|
|
32 0.00000000 0.00000000 -1.50484926 -1.51975181 0.00000000
|
|
33 0.11488169 0.05018084 0.00000000 0.00000000 0.01827689
|
|
34 0.00000000 0.00000000 -0.67034692 -0.67698537 0.00000000
|
|
35 0.22419277 -0.00147302 0.00000000 0.00000000 0.00000000
|
|
36 -1.81449764 1.98308845 0.00000000 0.00000000 0.00000000
|
|
37 -0.92260091 2.25525424 0.00000000 0.00000000 0.00000000
|
|
38 4.17175525 -8.84030590 0.00000000 0.00000000 0.00000000
|
|
39 -0.28321464 1.51892232 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 1.02072614 -1.01071699 0.00000000
|
|
41 0.00000000 0.00000000 -1.01071699 -1.02072614 0.00000000
|
|
42 -0.16634413 0.08432388 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -3.84437833 3.80668070 0.00000000
|
|
44 0.00000000 0.00000000 3.80668070 3.84437833 0.00000000
|
|
45 0.61168151 -0.91535361 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.68865524 -0.68190235 0.00000000
|
|
47 0.00000000 0.00000000 -0.68190235 -0.68865524 0.00000000
|
|
48 -0.44027241 1.16883054 0.00000000 0.00000000 0.00000000
|
|
49 -0.02968035 0.02759676 0.00000000 0.00000000 -0.08417962
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025853
|
|
51 0.00000000 0.00000000 -0.00091796 0.00090896 0.00000000
|
|
52 -0.02968035 0.02759676 0.00000000 0.00000000 0.08417962
|
|
53 0.00000000 0.00000000 0.00090896 0.00091796 0.00000000
|
|
54 -0.05140347 0.10199900 0.00000000 0.00000000 0.00000000
|
|
55 -0.71518288 0.86880505 0.00000000 0.00000000 0.55691189
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00171035
|
|
57 0.00000000 0.00000000 0.01242175 -0.01229994 0.00000000
|
|
58 -0.71518288 0.86880505 0.00000000 0.00000000 -0.55691189
|
|
59 0.00000000 0.00000000 -0.01229994 -0.01242175 0.00000000
|
|
60 -0.62048397 1.36525232 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 1.51975147 -1.50484892 0.00000000
|
|
62 0.00000000 0.00000000 -0.67298890 -0.67965352 0.00000000
|
|
63 -0.11488158 0.05018095 0.00000000 0.00000000 0.01827689
|
|
64 0.00000000 0.00000000 0.67965352 -0.67298890 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00005613
|
|
66 0.00000000 0.00000000 0.67698520 -0.67034675 0.00000000
|
|
67 0.00000000 0.00000000 -1.50484892 -1.51975147 0.00000000
|
|
68 -0.11488158 0.05018095 0.00000000 0.00000000 -0.01827689
|
|
69 0.00000000 0.00000000 -0.67034675 -0.67698520 0.00000000
|
|
70 -0.22419206 -0.00147278 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 -0.40263087 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 -0.02031768 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 1.44288775 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 -0.23387096 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.71703543 1.40178304 0.08013748
|
|
6 0.00000000 0.00000000 -1.40178304 -0.71703543 -0.44132736
|
|
7 0.00000000 -1.28873984 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 2.67719970 -5.23384613 -0.31529370
|
|
9 0.00000000 0.00000000 5.23384613 2.67719970 1.73636272
|
|
10 0.00000000 5.26963840 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.87009619 1.70101228 0.04368242
|
|
12 0.00000000 0.00000000 -1.70101228 -0.87009619 -0.24056469
|
|
13 0.00000000 -1.53916817 0.00000000 0.00000000 0.00000000
|
|
14 -0.00022389 -0.03720780 0.00000000 0.00000000 0.00000000
|
|
15 0.09720226 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00273463 -0.00534613 -0.02033459
|
|
17 0.00022389 -0.03720780 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00534613 0.00273463 0.11198520
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13 0.29608174 -2.04728977 -0.03700123 3.05177351 0.00000000
|
|
14 0.11078186 0.29697996 0.52703617 0.58243651 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00699569
|
|
17 0.11078186 0.29697996 0.52703617 0.58243651 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03567848
|
|
19 0.00589572 -0.89070442 0.04435830 0.30631908 0.00000000
|
|
20 -0.07678858 -1.42554580 -0.78666627 0.11173530 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.06720503
|
|
23 -0.07678858 -1.42554580 -0.78666627 0.11173530 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.34275035
|
|
25 -2.01248211 -6.41583479 -0.41633607 4.54487438 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.84568937
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 1.92886567
|
|
28 2.68770868 2.03023998 -0.59230595 -1.79265212 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.37820378
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32989867
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 4.31307475
|
|
33 2.68770868 2.03023998 -0.59230595 -1.79265212 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 1.68250620
|
|
35 3.84590706 3.23248054 -1.27653526 -3.41506635 0.00000000
|
|
36 -2.39088206 5.86175940 -9.26659595 6.42480686 0.00000000
|
|
37 2.60764488 8.44630803 1.96459188 -8.39654702 0.00000000
|
|
38 1.64660246 -2.60709106 6.26706409 -8.93918031 0.00000000
|
|
39 0.64416383 -0.93482411 2.47236227 -1.82547874 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.28486857
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -1.45284957
|
|
42 -2.70055753 3.98646901 0.34049647 -3.51032881 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.60712174
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 8.19643295
|
|
45 9.84626619 -18.45712051 -2.30713495 15.15444768 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.12321268
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.62839328
|
|
48 -0.29608157 -2.04728976 0.03700324 3.05177349 0.00000000
|
|
49 0.11078185 -0.29697977 0.52703605 -0.58243672 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00699520
|
|
52 0.11078185 -0.29697977 0.52703605 -0.58243672 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.03567600
|
|
54 0.00589568 0.89070442 0.04435783 -0.30631908 0.00000000
|
|
55 -0.07678859 1.42554549 -0.78666683 -0.11173499 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.06720533
|
|
58 -0.07678859 1.42554549 -0.78666683 -0.11173499 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.34275188
|
|
60 -2.01248234 6.41583456 -0.41634029 -4.54487412 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.84567421
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -1.92883110
|
|
63 -2.68770872 2.03024015 0.59230447 -1.79265227 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.37819700
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.32989141
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -4.31299746
|
|
68 -2.68770872 2.03024015 0.59230447 -1.79265227 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -1.68246919
|
|
70 -3.84590707 3.23248098 1.27653268 -3.41506680 0.00000000
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 0.00000000 0.32424280 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 24.72135308 -0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 3.51896213 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.33376162 0.00000000
|
|
5 1.45286783 -0.74863735 -0.18920846 0.00000000 -0.01650476
|
|
6 -0.28487215 0.18920846 -0.74863735 0.00000000 -0.01800073
|
|
7 0.00000000 0.00000000 0.00000000 -15.40948194 0.00000000
|
|
8 -8.19657071 5.65145942 1.42833367 0.00000000 -0.52371404
|
|
9 1.60714875 -1.42833367 5.65145942 0.00000000 -0.57118265
|
|
10 0.00000000 0.00000000 0.00000000 68.49101716 -0.00000000
|
|
11 0.62840273 -0.38772076 -0.09799144 0.00000000 -0.24109920
|
|
12 -0.12321454 0.09799144 -0.38772076 0.00000000 -0.26295204
|
|
13 0.00000000 0.00000000 0.00000000 3.68945698 0.00000000
|
|
14 0.00000000 0.00000000 0.00000000 0.01567141 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.03567848 0.10163809 0.02568772 0.00000000 -0.83802681
|
|
17 0.00000000 0.00000000 0.00000000 0.01567141 0.00000000
|
|
18 0.00699569 -0.02568772 0.10163809 0.00000000 -0.91398422
|
|
19 0.00000000 0.00000000 0.00000000 0.37348903 0.00000000
|
|
20 0.00000000 0.00000000 0.00000000 2.67694880 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.34275035 -0.06262260 -0.01582706 0.00000000 -0.75708093
|
|
23 0.00000000 0.00000000 0.00000000 2.67694880 0.00000000
|
|
24 0.06720503 0.01582706 -0.06262260 0.00000000 -0.82570153
|
|
25 0.00000000 0.00000000 0.00000000 15.49529291 0.00000000
|
|
26 4.31307475 -3.17126169 -0.80149560 0.00000000 0.05770993
|
|
27 -0.37820378 0.35843973 -1.41823134 0.00000000 0.02814792
|
|
28 0.00000000 0.00000000 0.00000000 -10.53942305 0.00000000
|
|
29 1.92886567 -1.41823134 -0.35843973 0.00000000 0.02580866
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.68250620 -1.51834890 -0.38374315 0.00000000 -1.06880407
|
|
32 -0.84568937 0.80149560 -3.17126169 0.00000000 0.06294066
|
|
33 0.00000000 0.00000000 0.00000000 -10.53942305 0.00000000
|
|
34 -0.32989866 0.38374315 -1.51834890 0.00000000 -1.16567877
|
|
35 0.00000000 0.00000000 0.00000000 -20.82717369 0.00000000
|
|
36 0.00000000 0.00000000 0.00000000 -0.32424282 0.00000000
|
|
37 0.00000000 0.00000000 0.00000000 -24.72135304 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -3.51896212 0.00000000
|
|
39 0.00000000 0.00000000 0.00000000 -0.33376162 0.00000000
|
|
40 -1.45284957 -0.74867187 -0.18921719 0.00000000 0.01650476
|
|
41 0.28486857 0.18921719 -0.74867187 0.00000000 0.01800073
|
|
42 0.00000000 0.00000000 0.00000000 -15.40948196 0.00000000
|
|
43 8.19643295 5.65165427 1.42838292 0.00000000 0.52371403
|
|
44 -1.60712174 -1.42838292 5.65165427 0.00000000 0.57118263
|
|
45 0.00000000 0.00000000 0.00000000 68.49101720 -0.00000000
|
|
46 -0.62839328 -0.38773570 -0.09799521 0.00000000 0.24109920
|
|
47 0.12321268 0.09799521 -0.38773570 0.00000000 0.26295204
|
|
48 0.00000000 0.00000000 0.00000000 3.68945699 0.00000000
|
|
49 0.00000000 0.00000000 0.00000000 -0.01567142 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.03567600 -0.10163895 -0.02568794 0.00000000 -0.83802682
|
|
52 0.00000000 0.00000000 0.00000000 -0.01567142 0.00000000
|
|
53 0.00699520 0.02568794 -0.10163895 0.00000000 -0.91398423
|
|
54 0.00000000 0.00000000 0.00000000 -0.37348904 0.00000000
|
|
55 0.00000000 0.00000000 0.00000000 -2.67694880 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.34275188 0.06261445 0.01582500 0.00000000 -0.75708092
|
|
58 0.00000000 0.00000000 0.00000000 -2.67694880 0.00000000
|
|
59 0.06720533 -0.01582500 0.06261445 0.00000000 -0.82570153
|
|
60 0.00000000 0.00000000 0.00000000 -15.49529294 0.00000000
|
|
61 -4.31299746 -3.17136423 -0.80152151 0.00000000 -0.05770992
|
|
62 0.37819700 0.35845132 -1.41827720 0.00000000 -0.02814792
|
|
63 0.00000000 0.00000000 0.00000000 -10.53942306 0.00000000
|
|
64 -1.92883110 -1.41827720 -0.35845132 0.00000000 -0.02580866
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.68246919 -1.51838890 -0.38375326 0.00000000 1.06880408
|
|
67 0.84567421 0.80152151 -3.17136423 0.00000000 -0.06294065
|
|
68 0.00000000 0.00000000 0.00000000 -10.53942306 0.00000000
|
|
69 0.32989141 0.38375326 -1.51838890 0.00000000 1.16567877
|
|
70 0.00000000 0.00000000 0.00000000 -20.82717369 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -0.40504543 2.88637947 56.39386095 -59.85755354
|
|
2 0.00000000 -2.24633265 2.38037847 -26.76408020 30.30065372
|
|
3 0.00000000 -0.40435143 0.34407186 -32.34824690 40.99070917
|
|
4 0.00000000 0.22892842 -0.42368988 -16.09938504 16.45278455
|
|
5 0.01800073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.01650476 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -1.08441254 1.14180264 0.71898113 1.48729276
|
|
8 0.57118265 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -0.52371404 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -0.46071008 2.75683698 -1.16762911 -2.55801719
|
|
11 0.26295204 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.24109920 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.47485725 1.83793647 -0.09406950 2.82730494
|
|
14 0.00000000 0.26679036 0.26378810 3.61375104 -3.82897765
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.91398422 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.26679036 0.26378810 3.61375104 -3.82897765
|
|
18 -0.83802681 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.51262315 3.00944112 3.54627345 -3.00786372
|
|
20 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.17774574 0.38578133 3.17486466 -3.97724672
|
|
24 -0.75708093 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 1.68577647 2.79998117 2.63039383 -2.46123944
|
|
26 -0.06294066 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.02580866 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614
|
|
29 -0.02814792 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.16567877 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.05770993 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.12988287 0.04577098 0.40818754 0.86092614
|
|
34 -1.06880407 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 1.75645797 2.27159724 -0.01048120 2.60312658
|
|
36 0.00000000 -0.40504548 -2.88637944 56.39386031 59.85755414
|
|
37 0.00000000 -2.24633264 -2.38037846 -26.76407989 -30.30065401
|
|
38 0.00000000 -0.40435134 -0.34407188 -32.34824647 -40.99070951
|
|
39 0.00000000 0.22892844 0.42368987 -16.09938487 -16.45278473
|
|
40 -0.01800073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.01650476 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 1.08441253 1.14180264 -0.71898115 1.48729275
|
|
43 -0.57118263 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.52371403 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.46071018 2.75683698 1.16762916 -2.55801718
|
|
46 -0.26295204 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.24109920 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.47485729 1.83793647 0.09406948 2.82730495
|
|
49 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.91398423 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.26679037 -0.26378811 3.61375100 3.82897768
|
|
53 -0.83802682 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.51262315 -3.00944114 3.54627341 3.00786376
|
|
55 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.82570153 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.17774574 -0.38578133 3.17486461 3.97724675
|
|
59 -0.75708092 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 1.68577648 -2.79998117 2.63039379 2.46123947
|
|
61 0.06294065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.02580866 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614
|
|
64 0.02814792 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.16567877 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -0.05770992 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.12988283 0.04577098 -0.40818755 0.86092614
|
|
69 1.06880408 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.75645804 2.27159724 0.01048116 2.60312658
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.56319950
|
|
2 0.13070969
|
|
3 0.21631789
|
|
4 0.45298841
|
|
5 0.45298841
|
|
6 0.45329240
|
|
7 0.72974181
|
|
8 0.74904216
|
|
9 0.74904216
|
|
10 1.05826143
|
|
11 1.07271498
|
|
12 1.30981178
|
|
13 1.70313638
|
|
14 1.70313638
|
|
15 1.92714412
|
|
16 1.92714412
|
|
17 2.00825861
|
|
18 2.16299606
|
|
19 2.16299606
|
|
20 2.42375940
|
|
21 2.42375940
|
|
22 2.50903135
|
|
23 2.50903135
|
|
24 2.55086832
|
|
25 2.94587017
|
|
26 3.21373707
|
|
27 3.21373707
|
|
28 3.26486325
|
|
29 3.42467614
|
|
30 4.30781929
|
|
31 4.30781929
|
|
32 4.39672058
|
|
33 4.79056044
|
|
34 4.79056044
|
|
35 4.89714912
|
|
36 5.73639112
|
|
37 5.73639112
|
|
38 5.97067734
|
|
39 5.97067734
|
|
40 6.58841132
|
|
41 6.58841132
|
|
42 7.20859629
|
|
43 7.20859629
|
|
44 7.29935907
|
|
45 7.52022215
|
|
46 7.52022215
|
|
47 7.72318937
|
|
48 7.72318937
|
|
49 7.86050898
|
|
50 8.04548213
|
|
51 8.04548213
|
|
52 8.34931325
|
|
53 8.34931325
|
|
54 8.64961301
|
|
55 8.64961301
|
|
56 8.70895453
|
|
57 9.36886598
|
|
58 9.56116742
|
|
59 9.72902280
|
|
60 9.80751198
|
|
61 9.80751198
|
|
62 9.81039367
|
|
63 9.81039367
|
|
64 11.47511050
|
|
65 11.59776066
|
|
66 11.59776066
|
|
67 11.65411013
|
|
68 14.61002841
|
|
69 23.85771771
|
|
70 25.84375968
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.56319950
|
|
2 0.13070969
|
|
3 0.21631789
|
|
4 0.45298841
|
|
5 0.45298841
|
|
6 0.45329240
|
|
7 0.72974181
|
|
8 0.74904216
|
|
9 0.74904216
|
|
10 1.05826143
|
|
11 1.07271498
|
|
12 1.30981178
|
|
13 1.70313638
|
|
14 1.70313638
|
|
15 1.92714412
|
|
16 1.92714412
|
|
17 2.00825861
|
|
18 2.16299606
|
|
19 2.16299606
|
|
20 2.42375940
|
|
21 2.42375940
|
|
22 2.50903135
|
|
23 2.50903135
|
|
24 2.55086832
|
|
25 2.94587017
|
|
26 3.21373707
|
|
27 3.21373707
|
|
28 3.26486325
|
|
29 3.42467614
|
|
30 4.30781929
|
|
31 4.30781929
|
|
32 4.39672058
|
|
33 4.79056044
|
|
34 4.79056044
|
|
35 4.89714912
|
|
36 5.73639112
|
|
37 5.73639112
|
|
38 5.97067734
|
|
39 5.97067734
|
|
40 6.58841132
|
|
41 6.58841132
|
|
42 7.20859629
|
|
43 7.20859629
|
|
44 7.29935907
|
|
45 7.52022215
|
|
46 7.52022215
|
|
47 7.72318937
|
|
48 7.72318937
|
|
49 7.86050898
|
|
50 8.04548213
|
|
51 8.04548213
|
|
52 8.34931325
|
|
53 8.34931325
|
|
54 8.64961301
|
|
55 8.64961301
|
|
56 8.70895453
|
|
57 9.36886598
|
|
58 9.56116742
|
|
59 9.72902280
|
|
60 9.80751198
|
|
61 9.80751198
|
|
62 9.81039367
|
|
63 9.81039367
|
|
64 11.47511050
|
|
65 11.59776066
|
|
66 11.59776066
|
|
67 11.65411013
|
|
68 14.61002841
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69 23.85771771
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70 25.84375968
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Total CPU time for UHF = 3.765 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 15.097 seconds
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************************************************
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| Configuration Interaction Singles |
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************************************************
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-------------------------------------------------------------
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UCIS calculation: spin-conserved manifold
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.308144 | 8.385016 |
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| 2 | 0.454281 | 12.361626 |
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| 3 | 0.465425 | 12.664860 |
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| 4 | 0.553219 | 15.053852 |
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| 5 | 0.576317 | 15.682379 |
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| 6 | 0.576317 | 15.682379 |
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| 7 | 0.642565 | 17.485093 |
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| 8 | 0.701230 | 19.081444 |
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| 9 | 0.701230 | 19.081444 |
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| 10 | 0.761615 | 20.724593 |
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| 11 | 0.913057 | 24.845558 |
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| 12 | 0.937575 | 25.512703 |
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| 13 | 0.937575 | 25.512703 |
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| 14 | 0.967656 | 26.331250 |
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| 15 | 0.975995 | 26.558173 |
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| 16 | 0.975995 | 26.558173 |
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| 17 | 1.195245 | 32.524286 |
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| 18 | 1.272668 | 34.631048 |
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| 19 | 1.300806 | 35.396746 |
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| 20 | 1.303003 | 35.456514 |
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-------------------------------------------------------------
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---------------------------------------------------------------
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Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
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# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 0.000000 0.000000 0.000000 0.000000
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2 -0.000000 -0.000000 -1.360762 1.851673 0.560787
|
|
3 0.000000 -0.000000 0.000005 0.000000 0.000000
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|
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 0.621093 1.076083 -0.000000 1.543711 0.721665
|
|
9 1.076083 -0.621093 0.000000 1.543711 0.721665
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|
10 0.000000 -0.000000 -0.695705 0.484005 0.245750
|
|
11 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
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12 0.000000 0.000000 -0.000000 0.000000 0.000000
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|
13 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 -0.000000 0.000000 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 -0.000000 0.000000 0.000000
|
|
19 -0.000000 -0.000000 0.016234 0.000264 0.000229
|
|
20 0.000000 0.000000 0.000000 0.000000 0.000000
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---------------------------------------------------------------
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-------------------------------------------------------------
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Excitation n. 1: 8.385016 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
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1A -> 2A = -0.630157
|
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1A -> 6A = -0.312758
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1B -> 2B = 0.630157
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1B -> 6B = 0.312758
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|
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-------------------------------------------------------------
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Excitation n. 2: 12.361626 eV f = 0.5608 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.704854
|
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1B -> 2B = 0.704854
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|
|
-------------------------------------------------------------
|
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Excitation n. 3: 12.664860 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
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1A -> 3A = -0.697528
|
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1B -> 3B = -0.697528
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|
|
|
-------------------------------------------------------------
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Excitation n. 4: 15.053852 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706818
|
|
1B -> 3B = -0.706818
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.682379 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.208214
|
|
1A -> 5A = -0.672390
|
|
1B -> 4B = -0.652337
|
|
1B -> 5B = 0.264420
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.682379 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.672390
|
|
1A -> 5A = 0.208214
|
|
1B -> 4B = 0.264420
|
|
1B -> 5B = 0.652337
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 17.485093 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.320542
|
|
1A -> 6A = 0.619854
|
|
1A -> 12A = 0.100293
|
|
1B -> 2B = 0.320542
|
|
1B -> 6B = -0.619854
|
|
1B -> 12B = 0.100293
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 19.081444 eV f = 0.7217 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.688879
|
|
1A -> 5A = -0.159035
|
|
1B -> 4B = 0.216814
|
|
1B -> 5B = 0.672933
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 19.081444 eV f = 0.7217 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.159035
|
|
1A -> 5A = 0.688879
|
|
1B -> 4B = -0.672933
|
|
1B -> 5B = 0.216814
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 20.724593 eV f = 0.2458 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.704523
|
|
1B -> 6B = 0.704523
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 24.845558 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.701708
|
|
1B -> 7B = 0.701708
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 25.512703 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.630823
|
|
1A -> 9A = 0.316287
|
|
1B -> 8B = 0.692121
|
|
1B -> 9B = -0.137637
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 25.512703 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.316287
|
|
1A -> 9A = 0.630823
|
|
1B -> 8B = -0.137637
|
|
1B -> 9B = -0.692121
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 26.331250 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.704285
|
|
1B -> 7B = -0.704285
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 26.558173 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.704684
|
|
1B -> 8B = 0.665460
|
|
1B -> 9B = 0.237742
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 26.558173 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 9A = 0.704684
|
|
1B -> 8B = -0.237742
|
|
1B -> 9B = 0.665460
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 32.524286 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.698457
|
|
1B -> 11B = -0.698457
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 34.631048 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.694000
|
|
1A -> 12A = 0.100588
|
|
1B -> 10B = -0.694000
|
|
1B -> 12B = 0.100588
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 35.396746 eV f = 0.0002 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.706290
|
|
1B -> 10B = -0.706290
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 35.456514 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.704321
|
|
1B -> 11B = -0.704321
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.250095
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 19.971 seconds
|
|
|