2779 lines
197 KiB
Plaintext
2779 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.402770 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 2.1731850443
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------------------
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Nuclear repulsion energy = 0.4601540962
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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 = 1.151 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 | -1.0285205842 | -0.6383196667 | 1.000000 |
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| 2 | -1.0709032041 | -0.5663372028 | 0.016574 |
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| 3 | -1.0727251133 | -0.5511793003 | 0.005080 |
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| 4 | -1.0728676894 | -0.5476017733 | 0.002968 |
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| 5 | -1.0729218659 | -0.5464931479 | 0.002582 |
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| 6 | -1.0729657171 | -0.5459586910 | 0.002385 |
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| 7 | -1.0730043781 | -0.5455844780 | 0.002237 |
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| 8 | -1.0730387692 | -0.5452732627 | 0.002109 |
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| 9 | -1.0730694545 | -0.5449992294 | 0.001993 |
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| 10 | -1.0730968978 | -0.5447536673 | 0.001885 |
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| 11 | -1.0731214932 | -0.5445323223 | 0.001785 |
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| 12 | -1.0731435778 | -0.5443323088 | 0.001692 |
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| 13 | -1.0731634419 | -0.5441513078 | 0.001606 |
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| 14 | -1.0731813364 | -0.5439873332 | 0.001524 |
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| 15 | -1.0731974791 | -0.5438386462 | 0.001448 |
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| 16 | -1.0732120601 | -0.5437037110 | 0.001377 |
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| 17 | -1.0732252457 | -0.5435811653 | 0.001309 |
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| 18 | -1.0732371819 | -0.5434697972 | 0.001246 |
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| 19 | -1.0732479973 | -0.5433685255 | 0.001186 |
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| 20 | -1.0732578057 | -0.5432763840 | 0.001130 |
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| 21 | -1.0732667079 | -0.5431925076 | 0.001076 |
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| 22 | -1.0732747933 | -0.5431161197 | 0.001026 |
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| 23 | -1.0732821418 | -0.5430465229 | 0.000978 |
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| 24 | -1.0732888244 | -0.5429830893 | 0.000933 |
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| 25 | -1.0732949048 | -0.5429252530 | 0.000890 |
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| 26 | -1.0733004400 | -0.5428725035 | 0.000849 |
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| 27 | -1.0733054811 | -0.5428243796 | 0.000810 |
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| 28 | -1.0733100742 | -0.5427804640 | 0.000774 |
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| 29 | -1.0733142606 | -0.5427403792 | 0.000739 |
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| 30 | -1.0733180776 | -0.5427037830 | 0.000705 |
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| 31 | -1.0733215590 | -0.5426703651 | 0.000674 |
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| 32 | -1.0733247351 | -0.5426398438 | 0.000643 |
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| 33 | -1.0733276335 | -0.5426119635 | 0.000615 |
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| 34 | -1.0733302791 | -0.5425864917 | 0.000587 |
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| 35 | -1.0733326945 | -0.5425632172 | 0.000561 |
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| 36 | -1.0733349001 | -0.5425419477 | 0.000536 |
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| 37 | -1.0733369145 | -0.5425225081 | 0.000512 |
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| 38 | -1.0733387546 | -0.5425047393 | 0.000490 |
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| 39 | -1.0733404357 | -0.5424884959 | 0.000468 |
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| 40 | -1.0733419718 | -0.5424736458 | 0.000447 |
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| 41 | -1.0733433756 | -0.5424600682 | 0.000428 |
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| 42 | -1.0733446586 | -0.5424476534 | 0.000409 |
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| 43 | -1.0733458314 | -0.5424363008 | 0.000391 |
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| 44 | -1.0733469034 | -0.5424259190 | 0.000374 |
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| 45 | -1.0733478836 | -0.5424164244 | 0.000357 |
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| 46 | -1.0733487797 | -0.5424077407 | 0.000342 |
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| 47 | -1.0733495990 | -0.5423997984 | 0.000327 |
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| 48 | -1.0733503483 | -0.5423925338 | 0.000312 |
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| 49 | -1.0733510335 | -0.5423858887 | 0.000299 |
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| 50 | -1.0733516602 | -0.5423798103 | 0.000286 |
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| 51 | -1.0733522333 | -0.5423742498 | 0.000273 |
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| 52 | -1.0733527575 | -0.5423691632 | 0.000261 |
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| 53 | -1.0733532369 | -0.5423645097 | 0.000250 |
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| 54 | -1.0733536755 | -0.5423602526 | 0.000239 |
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| 55 | -1.0733540767 | -0.5423563578 | 0.000229 |
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| 56 | -1.0733544437 | -0.5423527945 | 0.000219 |
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| 57 | -1.0733547794 | -0.5423495345 | 0.000209 |
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| 58 | -1.0733550865 | -0.5423465517 | 0.000200 |
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| 59 | -1.0733553675 | -0.5423438227 | 0.000191 |
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| 60 | -1.0733556245 | -0.5423413258 | 0.000183 |
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| 61 | -1.0733558597 | -0.5423390413 | 0.000175 |
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| 62 | -1.0733560748 | -0.5423369509 | 0.000167 |
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| 63 | -1.0733562717 | -0.5423350383 | 0.000160 |
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| 64 | -1.0733564518 | -0.5423332883 | 0.000153 |
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| 65 | -1.0733566166 | -0.5423316870 | 0.000147 |
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| 66 | -1.0733567674 | -0.5423302217 | 0.000140 |
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| 67 | -1.0733569053 | -0.5423288810 | 0.000134 |
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| 68 | -1.0733570316 | -0.5423276543 | 0.000128 |
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| 69 | -1.0733571471 | -0.5423265317 | 0.000123 |
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| 70 | -1.0733572528 | -0.5423255046 | 0.000117 |
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| 71 | -1.0733573495 | -0.5423245647 | 0.000112 |
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| 72 | -1.0733574380 | -0.5423237046 | 0.000107 |
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|
| 73 | -1.0733575189 | -0.5423229176 | 0.000103 |
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|
| 74 | -1.0733575930 | -0.5423221975 | 0.000098 |
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|
| 75 | -1.0733576608 | -0.5423215385 | 0.000094 |
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|
| 76 | -1.0733577228 | -0.5423209355 | 0.000090 |
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|
| 77 | -1.0733577796 | -0.5423203837 | 0.000086 |
|
|
| 78 | -1.0733578315 | -0.5423198787 | 0.000082 |
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|
| 79 | -1.0733578791 | -0.5423194167 | 0.000079 |
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|
| 80 | -1.0733579226 | -0.5423189939 | 0.000075 |
|
|
| 81 | -1.0733579624 | -0.5423186070 | 0.000072 |
|
|
| 82 | -1.0733579988 | -0.5423182530 | 0.000069 |
|
|
| 83 | -1.0733580321 | -0.5423179290 | 0.000066 |
|
|
| 84 | -1.0733580626 | -0.5423176325 | 0.000063 |
|
|
| 85 | -1.0733580905 | -0.5423173612 | 0.000060 |
|
|
| 86 | -1.0733581160 | -0.5423171130 | 0.000058 |
|
|
| 87 | -1.0733581394 | -0.5423168858 | 0.000055 |
|
|
| 88 | -1.0733581608 | -0.5423166779 | 0.000053 |
|
|
| 89 | -1.0733581803 | -0.5423164877 | 0.000050 |
|
|
| 90 | -1.0733581982 | -0.5423163136 | 0.000048 |
|
|
| 91 | -1.0733582146 | -0.5423161543 | 0.000046 |
|
|
| 92 | -1.0733582296 | -0.5423160085 | 0.000044 |
|
|
| 93 | -1.0733582433 | -0.5423158751 | 0.000042 |
|
|
| 94 | -1.0733582559 | -0.5423157531 | 0.000040 |
|
|
| 95 | -1.0733582674 | -0.5423156413 | 0.000039 |
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|
| 96 | -1.0733582779 | -0.5423155391 | 0.000037 |
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|
| 97 | -1.0733582875 | -0.5423154456 | 0.000035 |
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|
| 98 | -1.0733582963 | -0.5423153600 | 0.000034 |
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|
| 99 | -1.0733583044 | -0.5423152817 | 0.000032 |
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| 100 | -1.0733583118 | -0.5423152100 | 0.000031 |
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|
| 101 | -1.0733583185 | -0.5423151444 | 0.000030 |
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|
| 102 | -1.0733583247 | -0.5423150844 | 0.000028 |
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|
| 103 | -1.0733583303 | -0.5423150294 | 0.000027 |
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| 104 | -1.0733583355 | -0.5423149792 | 0.000026 |
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|
| 105 | -1.0733583402 | -0.5423149332 | 0.000025 |
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|
| 106 | -1.0733583446 | -0.5423148911 | 0.000024 |
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|
| 107 | -1.0733583485 | -0.5423148526 | 0.000023 |
|
|
| 108 | -1.0733583521 | -0.5423148173 | 0.000022 |
|
|
| 109 | -1.0733583555 | -0.5423147851 | 0.000021 |
|
|
| 110 | -1.0733583585 | -0.5423147555 | 0.000020 |
|
|
| 111 | -1.0733583613 | -0.5423147285 | 0.000019 |
|
|
| 112 | -1.0733583638 | -0.5423147038 | 0.000018 |
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|
| 113 | -1.0733583661 | -0.5423146812 | 0.000017 |
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|
| 114 | -1.0733583683 | -0.5423146605 | 0.000017 |
|
|
| 115 | -1.0733583702 | -0.5423146415 | 0.000016 |
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|
| 116 | -1.0733583720 | -0.5423146242 | 0.000015 |
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|
| 117 | -1.0733583736 | -0.5423146084 | 0.000015 |
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|
| 118 | -1.0733583751 | -0.5423145938 | 0.000014 |
|
|
| 119 | -1.0733583765 | -0.5423145806 | 0.000013 |
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|
| 120 | -1.0733583777 | -0.5423145684 | 0.000013 |
|
|
| 121 | -1.0733583789 | -0.5423145573 | 0.000012 |
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|
| 122 | -1.0733583799 | -0.5423145471 | 0.000012 |
|
|
| 123 | -1.0733583809 | -0.5423145378 | 0.000011 |
|
|
| 124 | -1.0733583818 | -0.5423145293 | 0.000011 |
|
|
| 125 | -1.0733583826 | -0.5423145215 | 0.000010 |
|
|
| 126 | -1.0733583833 | -0.5423145143 | 0.000010 |
|
|
| 127 | -1.0733583840 | -0.5423145078 | 0.000009 |
|
|
| 128 | -1.0733583846 | -0.5423145018 | 0.000009 |
|
|
| 129 | -1.0733583852 | -0.5423144963 | 0.000009 |
|
|
| 130 | -1.0733583857 | -0.5423144913 | 0.000008 |
|
|
| 131 | -1.0733583861 | -0.5423144868 | 0.000008 |
|
|
| 132 | -1.0733583866 | -0.5423144826 | 0.000007 |
|
|
| 133 | -1.0733583870 | -0.5423144787 | 0.000007 |
|
|
| 134 | -1.0733583873 | -0.5423144752 | 0.000007 |
|
|
| 135 | -1.0733583877 | -0.5423144720 | 0.000007 |
|
|
| 136 | -1.0733583880 | -0.5423144691 | 0.000006 |
|
|
| 137 | -1.0733583882 | -0.5423144664 | 0.000006 |
|
|
| 138 | -1.0733583885 | -0.5423144639 | 0.000006 |
|
|
| 139 | -1.0733583887 | -0.5423144617 | 0.000005 |
|
|
| 140 | -1.0733583889 | -0.5423144596 | 0.000005 |
|
|
| 141 | -1.0733583891 | -0.5423144577 | 0.000005 |
|
|
| 142 | -1.0733583893 | -0.5423144560 | 0.000005 |
|
|
| 143 | -1.0733583895 | -0.5423144544 | 0.000005 |
|
|
| 144 | -1.0733583896 | -0.5423144530 | 0.000004 |
|
|
| 145 | -1.0733583897 | -0.5423144516 | 0.000004 |
|
|
| 146 | -1.0733583899 | -0.5423144504 | 0.000004 |
|
|
| 147 | -1.0733583900 | -0.5423144493 | 0.000004 |
|
|
| 148 | -1.0733583901 | -0.5423144483 | 0.000004 |
|
|
| 149 | -1.0733583902 | -0.5423144474 | 0.000004 |
|
|
| 150 | -1.0733583903 | -0.5423144465 | 0.000003 |
|
|
| 151 | -1.0733583904 | -0.5423144458 | 0.000003 |
|
|
| 152 | -1.0733583904 | -0.5423144451 | 0.000003 |
|
|
| 153 | -1.0733583905 | -0.5423144444 | 0.000003 |
|
|
| 154 | -1.0733583906 | -0.5423144438 | 0.000003 |
|
|
| 155 | -1.0733583906 | -0.5423144433 | 0.000003 |
|
|
| 156 | -1.0733583907 | -0.5423144428 | 0.000003 |
|
|
| 157 | -1.0733583907 | -0.5423144423 | 0.000002 |
|
|
| 158 | -1.0733583908 | -0.5423144419 | 0.000002 |
|
|
| 159 | -1.0733583908 | -0.5423144415 | 0.000002 |
|
|
| 160 | -1.0733583908 | -0.5423144412 | 0.000002 |
|
|
| 161 | -1.0733583909 | -0.5423144408 | 0.000002 |
|
|
| 162 | -1.0733583909 | -0.5423144405 | 0.000002 |
|
|
| 163 | -1.0733583909 | -0.5423144403 | 0.000002 |
|
|
| 164 | -1.0733583909 | -0.5423144400 | 0.000002 |
|
|
| 165 | -1.0733583910 | -0.5423144398 | 0.000002 |
|
|
| 166 | -1.0733583910 | -0.5423144396 | 0.000002 |
|
|
| 167 | -1.0733583910 | -0.5423144394 | 0.000002 |
|
|
| 168 | -1.0733583910 | -0.5423144392 | 0.000002 |
|
|
| 169 | -1.0733583910 | -0.5423144391 | 0.000001 |
|
|
| 170 | -1.0733583911 | -0.5423144389 | 0.000001 |
|
|
| 171 | -1.0733583911 | -0.5423144388 | 0.000001 |
|
|
| 172 | -1.0733583911 | -0.5423144387 | 0.000001 |
|
|
| 173 | -1.0733583911 | -0.5423144386 | 0.000001 |
|
|
| 174 | -1.0733583911 | -0.5423144385 | 0.000001 |
|
|
| 175 | -1.0733583911 | -0.5423144384 | 0.000001 |
|
|
| 176 | -1.0733583911 | -0.5423144383 | 0.000001 |
|
|
| 177 | -1.0733583911 | -0.5423144382 | 0.000001 |
|
|
| 178 | -1.0733583911 | -0.5423144382 | 0.000001 |
|
|
| 179 | -1.0733583911 | -0.5423144381 | 0.000001 |
|
|
| 180 | -1.0733583912 | -0.5423144380 | 0.000001 |
|
|
| 181 | -1.0733583912 | -0.5423144380 | 0.000001 |
|
|
| 182 | -1.0733583912 | -0.5423144379 | 0.000001 |
|
|
| 183 | -1.0733583912 | -0.5423144379 | 0.000001 |
|
|
| 184 | -1.0733583912 | -0.5423144378 | 0.000001 |
|
|
| 185 | -1.0733583912 | -0.5423144378 | 0.000001 |
|
|
| 186 | -1.0733583912 | -0.5423144378 | 0.000001 |
|
|
| 187 | -1.0733583912 | -0.5423144377 | 0.000001 |
|
|
| 188 | -1.0733583912 | -0.5423144377 | 0.000001 |
|
|
| 189 | -1.0733583912 | -0.5423144377 | 0.000001 |
|
|
| 190 | -1.0733583912 | -0.5423144377 | 0.000001 |
|
|
| 191 | -1.0733583912 | -0.5423144376 | 0.000001 |
|
|
| 192 | -1.0733583912 | -0.5423144376 | 0.000001 |
|
|
| 193 | -1.0733583912 | -0.5423144376 | 0.000001 |
|
|
| 194 | -1.0733583912 | -0.5423144376 | 0.000000 |
|
|
| 195 | -1.0733583912 | -0.5423144376 | 0.000000 |
|
|
| 196 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 197 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 198 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 199 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 200 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 201 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 202 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 203 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 204 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 205 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 206 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 207 | -1.0733583912 | -0.5423144375 | 0.000000 |
|
|
| 208 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 209 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 210 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 211 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 212 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 213 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 214 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 215 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 216 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 217 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 218 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 219 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 220 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 221 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 222 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 223 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 224 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 225 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 226 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 227 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 228 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 229 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
| 230 | -1.0733583912 | -0.5423144374 | 0.000000 |
|
|
----------------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
Summary
|
|
-------------------------------------------------
|
|
One-electron energy: -2.0758269248 au
|
|
One-electron a energy: -1.0379134624 au
|
|
One-electron b energy: -1.0379134624 au
|
|
Kinetic energy: 0.8424259534 au
|
|
Kinetic a energy: 0.4212129767 au
|
|
Kinetic b energy: 0.4212129767 au
|
|
Potential energy: -2.9182528783 au
|
|
Potential a energy: -1.4591264391 au
|
|
Potential b energy: -1.4591264391 au
|
|
-------------------------------------------------
|
|
Two-electron energy: 0.5423144374 au
|
|
Two-electron aa energy: -0.0000000000 au
|
|
Two-electron ab energy: 0.5423144374 au
|
|
Two-electron bb energy: -0.0000000000 au
|
|
Hartree energy: 1.0846288748 au
|
|
Hartree aa energy: 0.2711572187 au
|
|
Hartree ab energy: 0.5423144374 au
|
|
Hartree bb energy: 0.2711572187 au
|
|
Exchange energy: -0.5423144374 au
|
|
Exchange a energy: -0.2711572187 au
|
|
Exchange b energy: -0.2711572187 au
|
|
-------------------------------------------------
|
|
Electronic energy: -1.5335124874 au
|
|
Nuclear repulsion: 0.4601540962 au
|
|
UHF energy: -1.0733583912 au
|
|
-------------------------------------------------
|
|
UHF HOMO a energy: -13.485936 eV
|
|
UHF LUMO a energy: 2.338017 eV
|
|
UHF HOMOa-LUMOa gap: 15.823953 eV
|
|
-------------------------------------------------
|
|
UHF HOMO b energy: -13.485936 eV
|
|
UHF LUMO b energy: 2.338017 eV
|
|
UHF HOMOb-LUMOb gap : 15.823953 eV
|
|
-------------------------------------------------
|
|
S (exact) : 1.000000
|
|
S : 1.000000
|
|
<S**2> (exact) : 0.000000
|
|
<S**2> : 0.000000
|
|
-------------------------------------------------
|
|
Dipole moment (Debye)
|
|
X Y Z Tot.
|
|
-0.000000 0.000000 0.000000 0.000000
|
|
-------------------------------------------------
|
|
|
|
-----------------------------------------
|
|
UHF spin-up orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.68392426 0.53378548 -0.10414145 0.20866047 0.00000000
|
|
2 -0.02693510 0.04734288 -0.19919366 -0.27313801 0.00000000
|
|
3 -0.06685654 -0.50590609 1.75069201 1.98231025 0.00000000
|
|
4 -0.04635409 1.42617734 -1.13957060 -2.54887983 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.13651851
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.45290409
|
|
7 0.00616600 0.02624567 0.02853127 -0.13214206 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.49113271
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.62934691
|
|
10 -0.00540399 -0.11373486 -0.08828608 0.46474738 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.25347564
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.84091274
|
|
13 0.02648638 0.03601017 0.03793276 -0.40021266 0.00000000
|
|
14 0.00102104 0.00472717 -0.01668887 -0.01298189 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00150062
|
|
17 0.00102104 0.00472717 -0.01668887 -0.01298189 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00497836
|
|
19 0.00180799 0.00523536 -0.01632315 -0.01525618 0.00000000
|
|
20 -0.00027793 0.05530486 -0.20502791 -0.20334910 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00309189
|
|
23 -0.00027793 0.05530486 -0.20502791 -0.20334910 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01025742
|
|
25 0.00462829 0.07055370 -0.18494015 -0.27311664 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.19803962
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.29382029
|
|
28 0.00255113 0.01851189 0.01510750 -0.08318105 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.08856601
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.09037229
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.65700214
|
|
33 0.00255113 0.01851189 0.01510750 -0.08318105 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.29981267
|
|
35 0.00635357 0.05059781 0.04123016 -0.22058385 0.00000000
|
|
36 0.68393030 -0.53378191 -0.10414124 -0.20866028 0.00000000
|
|
37 -0.02693487 -0.04734280 -0.19919455 0.27313616 0.00000000
|
|
38 -0.06685569 0.50590084 1.75070115 -1.98229950 0.00000000
|
|
39 -0.04635331 -1.42617337 -1.13958676 2.54887453 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.13651875
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.45290488
|
|
42 -0.00616597 0.02624546 -0.02853074 -0.13214262 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.49113354
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.62934966
|
|
45 0.00540399 -0.11373425 0.08828411 0.46474915 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.25347636
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84091513
|
|
48 -0.02648631 0.03600940 -0.03793153 -0.40021391 0.00000000
|
|
49 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00150062
|
|
52 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00497835
|
|
54 0.00180799 -0.00523531 -0.01632323 0.01525609 0.00000000
|
|
55 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00309188
|
|
58 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01025739
|
|
60 0.00462829 -0.07055320 -0.18494132 0.27311544 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.19803996
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.29382080
|
|
63 -0.00255112 0.01851176 -0.01510716 -0.08318138 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.08856616
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09037244
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.65700327
|
|
68 -0.00255112 0.01851176 -0.01510716 -0.08318138 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.29981318
|
|
70 -0.00635356 0.05059754 -0.04122925 -0.22058463 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.16828150 0.00000000 0.00000000 -0.39921812
|
|
2 0.00000000 -0.10197489 0.00000000 0.00000000 0.14206404
|
|
3 0.00000000 1.15368528 0.00000000 0.00000000 -4.19954297
|
|
4 0.00000000 -0.41085995 0.00000000 0.00000000 -1.03720604
|
|
5 -0.45290409 0.00000000 -0.18954658 0.61566515 0.00000000
|
|
6 -0.13651851 0.00000000 -0.61566515 -0.18954658 0.00000000
|
|
7 0.00000000 -0.61744943 0.00000000 0.00000000 -0.55560970
|
|
8 1.62934691 0.00000000 0.69442172 -2.25554715 0.00000000
|
|
9 0.49113271 0.00000000 2.25554715 0.69442172 0.00000000
|
|
10 0.00000000 2.19992060 0.00000000 0.00000000 2.06341040
|
|
11 -0.84091274 0.00000000 -0.45887955 1.49048400 0.00000000
|
|
12 -0.25347564 0.00000000 -1.49048400 -0.45887955 0.00000000
|
|
13 0.00000000 -1.24488924 0.00000000 0.00000000 -4.16569314
|
|
14 0.00000000 -0.00520787 0.00000000 0.00000000 -0.01343359
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00497836 0.00000000 0.00193778 -0.00629409 0.00000000
|
|
17 0.00000000 -0.00520787 0.00000000 0.00000000 -0.01343359
|
|
18 -0.00150062 0.00000000 0.00629409 0.00193778 0.00000000
|
|
19 0.00000000 -0.00585038 0.00000000 0.00000000 0.02347980
|
|
20 0.00000000 -0.07240015 0.00000000 0.00000000 0.14624326
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01025742 0.00000000 -0.00567815 0.01844316 0.00000000
|
|
23 0.00000000 -0.07240015 0.00000000 0.00000000 0.14624326
|
|
24 0.00309189 0.00000000 -0.01844316 -0.00567815 0.00000000
|
|
25 0.00000000 -0.09770202 0.00000000 0.00000000 -0.44375917
|
|
26 -0.65700214 0.00000000 -0.27477286 0.89248815 0.00000000
|
|
27 -0.08856601 0.00000000 -0.39913283 -0.12288216 0.00000000
|
|
28 0.00000000 -0.39883717 0.00000000 0.00000000 -0.34864911
|
|
29 -0.29382029 0.00000000 -0.12288216 0.39913283 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.29981267 0.00000000 -0.12278575 0.39881969 0.00000000
|
|
32 -0.19803962 0.00000000 -0.89248815 -0.27477286 0.00000000
|
|
33 0.00000000 -0.39883717 0.00000000 0.00000000 -0.34864911
|
|
34 -0.09037229 0.00000000 -0.39881969 -0.12278575 0.00000000
|
|
35 0.00000000 -0.87934063 0.00000000 0.00000000 -0.92179508
|
|
36 0.00000000 -0.16828225 0.00000000 0.00000000 0.39922217
|
|
37 0.00000000 -0.10197454 0.00000000 0.00000000 -0.14206175
|
|
38 0.00000000 1.15368123 0.00000000 0.00000000 4.19953312
|
|
39 0.00000000 -0.41085931 0.00000000 0.00000000 1.03720687
|
|
40 -0.45290488 0.00000000 0.18954622 -0.61566396 0.00000000
|
|
41 -0.13651875 0.00000000 0.61566396 0.18954622 0.00000000
|
|
42 0.00000000 0.61744954 0.00000000 0.00000000 -0.55560862
|
|
43 1.62934966 0.00000000 -0.69442035 2.25554271 0.00000000
|
|
44 0.49113354 0.00000000 -2.25554271 -0.69442035 0.00000000
|
|
45 0.00000000 -2.19992092 0.00000000 0.00000000 2.06340641
|
|
46 -0.84091513 0.00000000 0.45887899 -1.49048219 0.00000000
|
|
47 -0.25347636 0.00000000 1.49048219 0.45887899 0.00000000
|
|
48 0.00000000 1.24489125 0.00000000 0.00000000 -4.16569148
|
|
49 0.00000000 -0.00520787 0.00000000 0.00000000 0.01343368
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00497835 0.00000000 0.00193778 -0.00629409 0.00000000
|
|
52 0.00000000 -0.00520787 0.00000000 0.00000000 0.01343368
|
|
53 0.00150062 0.00000000 0.00629409 0.00193778 0.00000000
|
|
54 0.00000000 -0.00585035 0.00000000 0.00000000 -0.02347970
|
|
55 0.00000000 -0.07239990 0.00000000 0.00000000 -0.14624165
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.01025739 0.00000000 -0.00567814 0.01844313 0.00000000
|
|
58 0.00000000 -0.07239990 0.00000000 0.00000000 -0.14624165
|
|
59 -0.00309188 0.00000000 -0.01844313 -0.00567814 0.00000000
|
|
60 0.00000000 -0.09770192 0.00000000 0.00000000 0.44376052
|
|
61 -0.65700327 0.00000000 0.27477233 -0.89248639 0.00000000
|
|
62 -0.08856616 0.00000000 0.39913205 0.12288192 0.00000000
|
|
63 0.00000000 0.39883724 0.00000000 0.00000000 -0.34864842
|
|
64 -0.29382080 0.00000000 0.12288192 -0.39913205 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.29981318 0.00000000 0.12278551 -0.39881890 0.00000000
|
|
67 -0.19803996 0.00000000 0.89248639 0.27477233 0.00000000
|
|
68 0.00000000 0.39883724 0.00000000 0.00000000 -0.34864842
|
|
69 -0.09037244 0.00000000 0.39881890 0.12278551 0.00000000
|
|
70 0.00000000 0.87934081 0.00000000 0.00000000 -0.92179351
|
|
11 12 13 14 15
|
|
1 -1.96290363 -1.91180197 0.00000000 0.00000000 -0.43512705
|
|
2 -0.95065774 -1.30837698 0.00000000 0.00000000 -0.24327818
|
|
3 4.40930211 7.65131196 0.00000000 0.00000000 1.19952501
|
|
4 -0.29014956 -0.95707258 0.00000000 0.00000000 -0.14876269
|
|
5 0.00000000 0.00000000 0.05478070 -1.43653905 0.00000000
|
|
6 0.00000000 0.00000000 1.43653905 0.05478070 0.00000000
|
|
7 0.25758461 -0.05728354 0.00000000 0.00000000 -1.51284108
|
|
8 0.00000000 0.00000000 -0.20723402 5.43439101 0.00000000
|
|
9 0.00000000 0.00000000 -5.43439101 -0.20723402 0.00000000
|
|
10 -0.95756237 0.20576775 0.00000000 0.00000000 5.69301004
|
|
11 0.00000000 0.00000000 0.03781628 -0.99167321 0.00000000
|
|
12 0.00000000 0.00000000 0.99167321 0.03781628 0.00000000
|
|
13 0.30461130 1.58866709 0.00000000 0.00000000 -1.30248134
|
|
14 -0.04318391 -0.02551648 0.00000000 0.00000000 -0.00777453
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00097006 -0.02543820 0.00000000
|
|
17 -0.04318391 -0.02551648 0.00000000 0.00000000 -0.00777453
|
|
18 0.00000000 0.00000000 0.02543820 0.00097006 0.00000000
|
|
19 -0.04559591 -0.05317740 0.00000000 0.00000000 0.00008938
|
|
20 -0.71755455 -0.82614803 0.00000000 0.00000000 -0.10910360
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00521025 0.13663080 0.00000000
|
|
23 -0.71755455 -0.82614803 0.00000000 0.00000000 -0.10910360
|
|
24 0.00000000 0.00000000 -0.13663080 -0.00521025 0.00000000
|
|
25 -0.66369243 -0.67173733 0.00000000 0.00000000 -0.24571101
|
|
26 0.00000000 0.00000000 0.08076882 -2.11803721 0.00000000
|
|
27 0.00000000 0.00000000 0.94721504 0.03612092 0.00000000
|
|
28 0.16087755 -0.04118700 0.00000000 0.00000000 -0.99478207
|
|
29 0.00000000 0.00000000 0.03612092 -0.94721504 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.03698143 -0.96978080 0.00000000
|
|
32 0.00000000 0.00000000 2.11803721 0.08076882 0.00000000
|
|
33 0.16087755 -0.04118700 0.00000000 0.00000000 -0.99478207
|
|
34 0.00000000 0.00000000 0.96978080 0.03698143 0.00000000
|
|
35 0.38167491 -0.11773686 0.00000000 0.00000000 -2.19761927
|
|
36 -1.96291242 1.91179119 0.00000000 0.00000000 -0.43512603
|
|
37 -0.95066512 1.30837210 0.00000000 0.00000000 -0.24327770
|
|
38 4.40935315 -7.65128897 0.00000000 0.00000000 1.19952072
|
|
39 -0.29015346 0.95707157 0.00000000 0.00000000 -0.14876322
|
|
40 0.00000000 0.00000000 0.05478079 -1.43654145 0.00000000
|
|
41 0.00000000 0.00000000 1.43654145 0.05478079 0.00000000
|
|
42 -0.25758562 -0.05728538 0.00000000 0.00000000 1.51284158
|
|
43 0.00000000 0.00000000 -0.20723438 5.43440037 0.00000000
|
|
44 0.00000000 0.00000000 -5.43440037 -0.20723438 0.00000000
|
|
45 0.95756622 0.20577468 0.00000000 0.00000000 -5.69301225
|
|
46 0.00000000 0.00000000 0.03781637 -0.99167577 0.00000000
|
|
47 0.00000000 0.00000000 0.99167577 0.03781637 0.00000000
|
|
48 -0.30462927 1.58866500 0.00000000 0.00000000 1.30248401
|
|
49 -0.04318400 0.02551624 0.00000000 0.00000000 -0.00777453
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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31 32 33 34 35
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50 -0.87896131 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.21658875 0.68895683 -0.61969112 0.61185671
|
|
52 -0.02408345 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.68895683 -0.21658875 -0.61185671 -0.61969112
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.01406402 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.51328747 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.39111762 -1.24412352 0.29699038 -0.29323569
|
|
58 0.01406402 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 -1.24412352 0.39111762 0.29323569 0.29699038
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -0.42702766 -1.35835137 0.22879759 -0.22590503
|
|
62 0.00000000 -0.60747320 0.19097257 0.10102780 0.10232139
|
|
63 0.00296205 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -0.19097257 -0.60747320 0.10232139 -0.10102780
|
|
65 -0.10810446 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.13621955 0.43330684 -0.10991443 0.10852484
|
|
67 0.00000000 -1.35835137 0.42702766 0.22590503 0.22879759
|
|
68 -0.00296205 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.43330684 -0.13621955 -0.10852484 -0.10991443
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.45104853 0.00000000 0.00000000 -3.92644872 7.99123048
|
|
2 -2.19726401 0.00000000 0.00000000 0.25797712 -1.87007728
|
|
3 -3.13299956 0.00000000 0.00000000 3.01371514 -6.40049704
|
|
4 -0.28909553 0.00000000 0.00000000 1.01289945 -1.84096348
|
|
5 0.00000000 -0.00000088 0.81652359 0.00000000 0.00000000
|
|
6 0.00000000 0.81652359 0.00000088 0.00000000 0.00000000
|
|
7 3.35970343 0.00000000 0.00000000 -1.14708416 1.06561420
|
|
8 0.00000000 0.00000373 -3.43901212 0.00000000 0.00000000
|
|
9 0.00000000 -3.43901212 -0.00000373 0.00000000 0.00000000
|
|
10 -11.90090216 0.00000000 0.00000000 4.23974255 -5.51202691
|
|
11 0.00000000 -0.00000028 0.25963911 0.00000000 0.00000000
|
|
12 0.00000000 0.25963911 0.00000028 0.00000000 0.00000000
|
|
13 -2.36850067 0.00000000 0.00000000 0.03665447 -0.22100608
|
|
14 -0.24341914 0.00000000 0.00000000 0.48456781 -0.49355899
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000060 -0.55213606 0.00000000 0.00000000
|
|
17 -0.24341914 0.00000000 0.00000000 0.48456781 -0.49355899
|
|
18 0.00000000 -0.55213606 -0.00000060 0.00000000 0.00000000
|
|
19 0.76006877 0.00000000 0.00000000 -0.72800565 -0.01877641
|
|
20 0.29687051 0.00000000 0.00000000 -0.71705210 0.70845074
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000030 -0.27969172 0.00000000 0.00000000
|
|
23 0.29687051 0.00000000 0.00000000 -0.71705210 0.70845074
|
|
24 0.00000000 -0.27969172 -0.00000030 0.00000000 0.00000000
|
|
25 -4.49986795 0.00000000 0.00000000 0.61317925 -0.05061030
|
|
26 0.00000000 -0.00000219 2.01819793 0.00000000 0.00000000
|
|
27 0.00000000 0.90256555 0.00000098 0.00000000 0.00000000
|
|
28 2.08191576 0.00000000 0.00000000 -1.41193423 1.29814120
|
|
29 0.00000000 -0.00000098 0.90256555 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000018 -0.16372157 0.00000000 0.00000000
|
|
32 0.00000000 2.01819793 0.00000219 0.00000000 0.00000000
|
|
33 2.08191576 0.00000000 0.00000000 -1.41193423 1.29814120
|
|
34 0.00000000 -0.16372157 -0.00000018 0.00000000 0.00000000
|
|
35 2.77067006 0.00000000 0.00000000 -1.81438123 2.61755297
|
|
36 -0.45104979 0.00000000 0.00000000 -3.92645312 -7.99123781
|
|
37 2.19726403 0.00000000 0.00000000 0.25797740 1.87007964
|
|
38 3.13300052 0.00000000 0.00000000 3.01371783 6.40050149
|
|
39 0.28909586 0.00000000 0.00000000 1.01290037 1.84096550
|
|
40 0.00000000 0.00000088 -0.81652371 0.00000000 0.00000000
|
|
41 0.00000000 -0.81652371 -0.00000088 0.00000000 0.00000000
|
|
42 3.35970376 0.00000000 0.00000000 1.14708359 1.06561249
|
|
43 0.00000000 -0.00000373 3.43901290 0.00000000 0.00000000
|
|
44 0.00000000 3.43901290 0.00000373 0.00000000 0.00000000
|
|
45 -11.90090293 0.00000000 0.00000000 -4.23974141 -5.51202016
|
|
46 0.00000000 0.00000028 -0.25963917 0.00000000 0.00000000
|
|
47 0.00000000 -0.25963917 -0.00000028 0.00000000 0.00000000
|
|
48 -2.36850077 0.00000000 0.00000000 -0.03665378 -0.22100625
|
|
49 0.24341932 0.00000000 0.00000000 0.48456800 0.49355910
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000060 -0.55213566 0.00000000 0.00000000
|
|
52 0.24341932 0.00000000 0.00000000 0.48456800 0.49355910
|
|
53 0.00000000 -0.55213566 -0.00000060 0.00000000 0.00000000
|
|
54 -0.76006905 0.00000000 0.00000000 -0.72800540 0.01877740
|
|
55 -0.29687077 0.00000000 0.00000000 -0.71705244 -0.70845087
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000030 -0.27969190 0.00000000 0.00000000
|
|
58 -0.29687077 0.00000000 0.00000000 -0.71705244 -0.70845087
|
|
59 0.00000000 -0.27969190 -0.00000030 0.00000000 0.00000000
|
|
60 4.49986824 0.00000000 0.00000000 0.61317763 0.05060894
|
|
61 0.00000000 0.00000219 -2.01819843 0.00000000 0.00000000
|
|
62 0.00000000 -0.90256578 -0.00000098 0.00000000 0.00000000
|
|
63 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
|
|
64 0.00000000 0.00000098 -0.90256578 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.00000018 0.16372143 0.00000000 0.00000000
|
|
67 0.00000000 -2.01819843 -0.00000219 0.00000000 0.00000000
|
|
68 2.08191611 0.00000000 0.00000000 1.41193420 1.29813908
|
|
69 0.00000000 0.16372143 0.00000018 0.00000000 0.00000000
|
|
70 2.77067024 0.00000000 0.00000000 1.81438176 2.61754995
|
|
61 62 63 64 65
|
|
1 0.00000000 0.00000000 3.63748814 -7.58434146 0.00000000
|
|
2 0.00000000 0.00000000 1.72914099 1.92519627 0.00000000
|
|
3 0.00000000 0.00000000 -2.21417134 4.79205460 0.00000000
|
|
4 0.00000000 0.00000000 -0.99209824 2.08118175 0.00000000
|
|
5 -0.02809277 0.90142374 0.00000000 0.00000000 -0.56162612
|
|
6 -0.90142374 -0.02809277 0.00000000 0.00000000 -0.80735795
|
|
7 0.00000000 0.00000000 -4.99222288 1.10372515 0.00000000
|
|
8 0.19138152 -6.14093395 0.00000000 0.00000000 3.67920704
|
|
9 6.14093395 0.19138152 0.00000000 0.00000000 5.28899380
|
|
10 -0.00000000 0.00000000 20.79197078 -5.35351532 0.00000000
|
|
11 -0.01298211 0.41656210 0.00000000 0.00000000 -0.33983842
|
|
12 -0.41656210 -0.01298211 0.00000000 0.00000000 -0.48853007
|
|
13 0.00000000 0.00000000 0.19686960 0.34060250 0.00000000
|
|
14 0.00000000 0.00000000 -0.32985999 0.35739137 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00155416 -0.04986907 0.00000000 0.00000000 -0.05090299
|
|
17 0.00000000 0.00000000 -0.32985999 0.35739137 0.00000000
|
|
18 0.04986907 0.00155416 0.00000000 0.00000000 -0.07317489
|
|
19 0.00000000 0.00000000 -0.13126576 0.37625893 0.00000000
|
|
20 0.00000000 0.00000000 0.45749304 -0.42925784 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00117728 0.03777572 0.00000000 0.00000000 -0.05532194
|
|
23 0.00000000 0.00000000 0.45749304 -0.42925784 0.00000000
|
|
24 -0.03777572 -0.00117728 0.00000000 0.00000000 -0.07952730
|
|
25 0.00000000 0.00000000 4.46460762 -0.70122320 0.00000000
|
|
26 -0.10920416 3.50407665 0.00000000 0.00000000 -1.99369895
|
|
27 -1.56707072 -0.04883758 0.00000000 0.00000000 -1.28172073
|
|
28 0.00000000 0.00000000 -4.17424774 1.49732435 0.00000000
|
|
29 -0.04883758 1.56707072 0.00000000 0.00000000 -0.89160927
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.04713166 1.51233200 0.00000000 0.00000000 -1.06059090
|
|
32 -3.50407665 -0.10920416 0.00000000 0.00000000 -2.86601468
|
|
33 0.00000000 0.00000000 -4.17424774 1.49732435 0.00000000
|
|
34 -1.51233200 -0.04713166 0.00000000 0.00000000 -1.52463795
|
|
35 0.00000000 0.00000000 -7.23941692 2.67168899 0.00000000
|
|
36 0.00000000 0.00000000 -3.63753316 -7.58431189 0.00000000
|
|
37 0.00000000 0.00000000 -1.72912952 1.92520455 0.00000000
|
|
38 0.00000000 0.00000000 2.21419981 4.79203508 0.00000000
|
|
39 0.00000000 0.00000000 0.99211058 2.08117404 0.00000000
|
|
40 -0.02809282 0.90142547 0.00000000 0.00000000 0.56162529
|
|
41 -0.90142547 -0.02809282 0.00000000 0.00000000 0.80735677
|
|
42 0.00000000 0.00000000 -4.99222951 -1.10369691 0.00000000
|
|
43 0.19138186 -6.14094502 0.00000000 0.00000000 -3.67920119
|
|
44 6.14094502 0.19138186 0.00000000 0.00000000 -5.28898539
|
|
45 -0.00000000 0.00000000 20.79200273 5.35339858 0.00000000
|
|
46 -0.01298214 0.41656314 0.00000000 0.00000000 0.33983802
|
|
47 -0.41656314 -0.01298214 0.00000000 0.00000000 0.48852951
|
|
48 0.00000000 0.00000000 0.19686758 -0.34060350 0.00000000
|
|
49 0.00000000 0.00000000 0.32986209 0.35738891 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00155416 0.04986887 0.00000000 0.00000000 -0.05090302
|
|
52 0.00000000 0.00000000 0.32986209 0.35738891 0.00000000
|
|
53 -0.04986887 -0.00155416 0.00000000 0.00000000 -0.07317494
|
|
54 0.00000000 0.00000000 0.13126803 0.37625829 0.00000000
|
|
55 0.00000000 0.00000000 -0.45749560 -0.42925443 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00117728 -0.03777591 0.00000000 0.00000000 -0.05532191
|
|
58 0.00000000 0.00000000 -0.45749560 -0.42925443 0.00000000
|
|
59 0.03777591 0.00117728 0.00000000 0.00000000 -0.07952726
|
|
60 0.00000000 0.00000000 -4.46461183 -0.70119688 0.00000000
|
|
61 -0.10920434 3.50408261 0.00000000 0.00000000 1.99369560
|
|
62 -1.56707338 -0.04883767 0.00000000 0.00000000 1.28171858
|
|
63 0.00000000 0.00000000 -4.17425667 -1.49730109 0.00000000
|
|
64 -0.04883767 1.56707338 0.00000000 0.00000000 0.89160778
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.04713176 1.51233529 0.00000000 0.00000000 1.06058945
|
|
67 -3.50408261 -0.10920434 0.00000000 0.00000000 2.86600987
|
|
68 0.00000000 0.00000000 -4.17425667 -1.49730109 0.00000000
|
|
69 -1.51233529 -0.04713176 0.00000000 0.00000000 1.52463587
|
|
70 0.00000000 0.00000000 -7.23943285 -2.67164924 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -5.67129933 -0.15669825 -54.67916048 -59.21182091
|
|
2 0.00000000 1.63592290 0.60136684 26.75843603 28.19415378
|
|
3 0.00000000 3.58574676 0.84117736 31.93959975 36.61076387
|
|
4 0.00000000 1.52052695 0.35316880 15.50743356 16.44770200
|
|
5 -0.80735795 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.56162612 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -0.04875625 -1.78010841 0.08638618 0.73515137
|
|
8 5.28899380 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -3.67920704 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 2.84233870 5.88430648 -0.25722868 -2.84155602
|
|
11 -0.48853007 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.33983842 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.44682203 1.44806381 -0.04728203 1.21419044
|
|
14 0.00000000 0.03865141 0.19391139 -3.53048364 -3.77457661
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.07317489 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.03865141 0.19391139 -3.53048364 -3.77457661
|
|
18 0.05090299 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.70445135 1.14757165 -3.59850757 -3.41975148
|
|
20 0.00000000 -0.14196109 0.24979922 -3.26702182 -3.69767472
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.07952730 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.14196109 0.24979922 -3.26702182 -3.69767472
|
|
24 0.05532194 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.87373688 3.39858520 -3.36213861 -3.17820994
|
|
26 -2.86601468 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.89160927 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -0.49093899 -0.98701217 0.15674558 0.49992916
|
|
29 -1.28172073 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -1.52463795 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 1.99369895 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -0.49093899 -0.98701217 0.15674558 0.49992916
|
|
34 1.06059090 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -1.97323618 0.25485666 0.07746980 1.92682981
|
|
36 0.00000000 -5.67129684 0.15669755 -54.67916251 59.21181899
|
|
37 0.00000000 1.63592262 -0.60136667 26.75843701 -28.19415284
|
|
38 0.00000000 3.58574515 -0.84117695 31.93960101 -36.61076275
|
|
39 0.00000000 1.52052638 -0.35316861 15.50743412 -16.44770145
|
|
40 0.80735677 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.56162529 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.04875640 -1.78010844 -0.08638620 0.73515137
|
|
43 -5.28898539 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 3.67920119 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -2.84233870 5.88430681 0.25722878 -2.84155602
|
|
46 0.48852951 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.33983802 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.44682185 1.44806379 0.04728199 1.21419045
|
|
49 0.00000000 0.03865127 -0.19391137 -3.53048378 3.77457648
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.07317494 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.03865127 -0.19391137 -3.53048378 3.77457648
|
|
53 0.05090302 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.70445123 -1.14757160 -3.59850769 3.41975136
|
|
55 0.00000000 -0.14196093 -0.24979924 -3.26702195 3.69767461
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.07952726 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.14196093 -0.24979924 -3.26702195 3.69767461
|
|
59 0.05532191 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.87373637 -3.39858526 -3.36213872 3.17820982
|
|
61 2.86600987 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.89160778 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.49093890 -0.98701226 -0.15674560 0.49992916
|
|
64 1.28171858 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 1.52463587 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -1.99369560 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.49093890 -0.98701226 -0.15674560 0.49992916
|
|
69 -1.06058945 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 1.97323583 0.25485647 -0.07746986 1.92682981
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.68393030 -0.53378191 -0.10414124 -0.20866028 0.00000000
|
|
2 -0.02693487 -0.04734280 -0.19919455 0.27313616 0.00000000
|
|
3 -0.06685569 0.50590084 1.75070115 -1.98229950 0.00000000
|
|
4 -0.04635331 -1.42617337 -1.13958676 2.54887453 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.24443590
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40498307
|
|
7 0.00616597 -0.02624546 0.02853074 0.13214262 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.87937132
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.45694837
|
|
10 -0.00540399 0.11373425 -0.08828411 -0.46474915 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.45384773
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.75193800
|
|
13 0.02648631 -0.03600940 0.03793153 0.40021391 0.00000000
|
|
14 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00268685
|
|
17 0.00102104 -0.00472711 -0.01668893 0.01298180 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00445159
|
|
19 0.00180799 -0.00523531 -0.01632323 0.01525609 0.00000000
|
|
20 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00553599
|
|
23 -0.00027793 -0.05530435 -0.20502882 0.20334771 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00917206
|
|
25 0.00462829 -0.07055320 -0.18494132 0.27311544 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.35458923
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26273165
|
|
28 0.00255112 -0.01851176 0.01510716 0.08318138 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.15857712
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16181125
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.58748584
|
|
33 0.00255112 -0.01851176 0.01510716 0.08318138 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26808998
|
|
35 0.00635356 -0.05059754 0.04122925 0.22058463 0.00000000
|
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6 7 8 9 10
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27 0.15857712 0.00000000 -0.08729254 -0.40839487 0.00000000
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28 0.00000000 -0.39883724 0.00000000 0.00000000 0.34864842
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29 0.26273165 0.00000000 -0.40839487 0.08729254 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.26808998 0.00000000 -0.40807445 0.08722405 0.00000000
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32 0.35458923 0.00000000 -0.19519204 -0.91319870 0.00000000
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33 0.00000000 -0.39883724 0.00000000 0.00000000 0.34864842
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34 0.16181125 0.00000000 -0.08722405 -0.40807445 0.00000000
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35 0.00000000 -0.87934081 0.00000000 0.00000000 0.92179351
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36 0.00000000 -0.16828150 0.00000000 0.00000000 -0.39921812
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37 0.00000000 -0.10197489 0.00000000 0.00000000 0.14206404
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38 0.00000000 1.15368528 0.00000000 0.00000000 -4.19954297
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39 0.00000000 -0.41085995 0.00000000 0.00000000 -1.03720604
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40 0.40498236 0.00000000 0.62995315 -0.13464960 0.00000000
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41 0.24443548 0.00000000 0.13464960 0.62995315 0.00000000
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42 0.00000000 0.61744943 0.00000000 0.00000000 0.55560970
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43 -1.45694591 0.00000000 -2.30789258 0.49330148 0.00000000
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44 -0.87936983 0.00000000 -0.49330148 -2.30789258 0.00000000
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45 0.00000000 -2.19992060 0.00000000 0.00000000 -2.06341040
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46 0.75193587 0.00000000 1.52507429 -0.32597765 0.00000000
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47 0.45384644 0.00000000 0.32597765 1.52507429 0.00000000
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48 0.00000000 1.24488924 0.00000000 0.00000000 4.16569314
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49 0.00000000 -0.00520787 0.00000000 0.00000000 -0.01343359
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51 -0.00445160 0.00000000 0.00644016 -0.00137655 0.00000000
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52 0.00000000 -0.00520787 0.00000000 0.00000000 -0.01343359
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53 -0.00268685 0.00000000 0.00137655 0.00644016 0.00000000
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54 0.00000000 -0.00585038 0.00000000 0.00000000 0.02347980
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55 0.00000000 -0.07240015 0.00000000 0.00000000 0.14624326
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00917209 0.00000000 -0.01887118 0.00403363 0.00000000
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58 0.00000000 -0.07240015 0.00000000 0.00000000 0.14624326
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59 0.00553600 0.00000000 -0.00403363 -0.01887118 0.00000000
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60 0.00000000 -0.09770202 0.00000000 0.00000000 -0.44375917
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61 0.58748482 0.00000000 0.91320049 -0.19519243 0.00000000
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62 0.15857685 0.00000000 0.08729271 0.40839567 0.00000000
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63 0.00000000 0.39883717 0.00000000 0.00000000 0.34864911
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64 0.26273120 0.00000000 0.40839567 -0.08729271 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.26808953 0.00000000 0.40807527 -0.08722422 0.00000000
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67 0.35458861 0.00000000 0.19519243 0.91320049 0.00000000
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68 0.00000000 0.39883717 0.00000000 0.00000000 0.34864911
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69 0.16181098 0.00000000 0.08722422 0.40807527 0.00000000
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70 0.00000000 0.87934063 0.00000000 0.00000000 0.92179508
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11 12 13 14 15
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1 -1.96291242 -1.91179119 0.00000000 0.00000000 0.43512603
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2 -0.95066512 -1.30837210 0.00000000 0.00000000 0.24327770
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4 -0.29015346 -0.95707157 0.00000000 0.00000000 0.14876322
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5 0.00000000 0.00000000 -0.03076080 1.43725643 0.00000000
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6 0.00000000 0.00000000 -1.43725643 -0.03076080 0.00000000
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7 0.25758562 -0.05728538 0.00000000 0.00000000 1.51284158
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9 0.00000000 0.00000000 5.43710513 0.11636734 0.00000000
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13 0.30462927 1.58866500 0.00000000 0.00000000 1.30248401
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14 -0.04318400 -0.02551624 0.00000000 0.00000000 0.00777453
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.04318400 -0.02551624 0.00000000 0.00000000 0.00777453
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18 0.00000000 0.00000000 -0.02545083 -0.00054471 0.00000000
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19 -0.04559624 -0.05317714 0.00000000 0.00000000 -0.00008942
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00292569 -0.13669868 0.00000000
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23 -0.71755912 -0.82614402 0.00000000 0.00000000 0.10910319
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24 0.00000000 0.00000000 0.13669868 0.00292569 0.00000000
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25 -0.66369479 -0.67173368 0.00000000 0.00000000 0.24571145
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26 0.00000000 0.00000000 -0.04535381 2.11909491 0.00000000
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27 0.00000000 0.00000000 -0.94768805 -0.02028284 0.00000000
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28 0.16087816 -0.04118817 0.00000000 0.00000000 0.99478240
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29 0.00000000 0.00000000 -0.02028284 0.94768805 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.02076604 0.97026506 0.00000000
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32 0.00000000 0.00000000 -2.11909491 -0.04535381 0.00000000
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33 0.16087816 -0.04118817 0.00000000 0.00000000 0.99478240
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34 0.00000000 0.00000000 -0.97026506 -0.02076604 0.00000000
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35 0.38167649 -0.11773958 0.00000000 0.00000000 2.19762015
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36 -1.96290363 1.91180197 0.00000000 0.00000000 0.43512705
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37 -0.95065774 1.30837698 0.00000000 0.00000000 0.24327818
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38 4.40930211 -7.65131196 0.00000000 0.00000000 -1.19952501
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39 -0.29014956 0.95707258 0.00000000 0.00000000 0.14876269
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40 0.00000000 0.00000000 -0.03076075 1.43725403 0.00000000
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41 0.00000000 0.00000000 -1.43725403 -0.03076075 0.00000000
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42 -0.25758461 -0.05728354 0.00000000 0.00000000 -1.51284108
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43 0.00000000 0.00000000 0.11636714 -5.43709576 0.00000000
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44 0.00000000 0.00000000 5.43709576 0.11636714 0.00000000
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45 0.95756237 0.20576775 0.00000000 0.00000000 5.69301004
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46 0.00000000 0.00000000 -0.02123479 0.99216678 0.00000000
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47 0.00000000 0.00000000 -0.99216678 -0.02123479 0.00000000
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48 -0.30461130 1.58866709 0.00000000 0.00000000 -1.30248134
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49 -0.04318391 0.02551648 0.00000000 0.00000000 0.00777453
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00054471 -0.02545086 0.00000000
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52 -0.04318391 0.02551648 0.00000000 0.00000000 0.00777453
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53 0.00000000 0.00000000 0.02545086 0.00054471 0.00000000
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54 -0.04559591 0.05317740 0.00000000 0.00000000 -0.00008938
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55 -0.71755455 0.82614803 0.00000000 0.00000000 0.10910360
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.00292569 0.13669880 0.00000000
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58 -0.71755455 0.82614803 0.00000000 0.00000000 0.10910360
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59 0.00000000 0.00000000 -0.13669880 -0.00292569 0.00000000
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60 -0.66369243 0.67173733 0.00000000 0.00000000 0.24571101
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61 0.00000000 0.00000000 -0.04535374 2.11909138 0.00000000
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62 0.00000000 0.00000000 -0.94768648 -0.02028281 0.00000000
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63 -0.16087755 -0.04118700 0.00000000 0.00000000 -0.99478207
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64 0.00000000 0.00000000 -0.02028281 0.94768648 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.02076601 0.97026347 0.00000000
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67 0.00000000 0.00000000 -2.11909138 -0.04535374 0.00000000
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68 -0.16087755 -0.04118700 0.00000000 0.00000000 -0.99478207
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69 0.00000000 0.00000000 -0.97026347 -0.02076601 0.00000000
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70 -0.38167491 -0.11773686 0.00000000 0.00000000 -2.19761927
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16 17 18 19 20
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 1.41064681 -0.91996962 -0.60433010
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -3.51070248 -5.38317911 0.36771515
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9 0.00000000 0.00000000 -5.38317911 3.51070248 2.26516707
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12 0.00000000 0.00000000 1.30020443 -0.84794335 -0.30322978
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.01192620 -0.01828718 0.01426321
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17 0.08524759 -0.00014353 0.00000000 0.00000000 0.00000000
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18 0.00000000 0.00000000 -0.01828718 0.01192620 0.08786298
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.59865923 -0.00100794 0.00000000 0.00000000 0.00000000
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21 0.00116386 0.69127214 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.09100517 0.13954391 -0.10495256
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24 0.00000000 0.00000000 0.13954391 -0.09100517 -0.64651969
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 1.34958973 2.06941012 -0.14721540
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27 0.00000000 0.00000000 0.92546834 -0.60355488 -0.40556171
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28 -0.00296769 0.00000500 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.60355488 0.92546834 -0.06583673
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30 -0.00000577 -0.00342679 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.60739177 0.93135169 -0.05706629
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32 0.00000000 0.00000000 2.06941012 -1.34958973 -0.90686356
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33 0.00296769 -0.00000500 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.93135169 -0.60739177 -0.35153483
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 -0.91997032 -1.41064788 -0.09810424
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41 0.00000000 0.00000000 -1.41064788 0.91997032 -0.60433323
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 3.51070498 5.38318294 0.36771708
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44 0.00000000 0.00000000 5.38318294 -3.51070498 2.26517899
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 -0.84794378 -1.30020509 -0.04922511
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47 0.00000000 0.00000000 -1.30020509 0.84794378 -0.30323225
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50 -0.00016573 -0.09843537 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.01192609 -0.01828702 -0.01426321
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52 0.08524753 -0.00014353 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 -0.01828702 0.01192609 -0.08786300
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.59865867 -0.00100793 0.00000000 0.00000000 0.00000000
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56 0.00116386 0.69127149 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.09100442 0.13954275 0.10495255
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59 0.00000000 0.00000000 0.13954275 -0.09100442 0.64651963
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 -1.34959074 -2.06941166 -0.14721614
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62 0.00000000 0.00000000 -0.92546903 0.60355533 -0.40556377
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63 0.00296768 -0.00000500 0.00000000 0.00000000 0.00000000
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64 0.00000000 0.00000000 -0.60355533 -0.92546903 -0.06583706
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65 0.00000577 0.00342678 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.60739229 -0.93135248 -0.05706663
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67 0.00000000 0.00000000 -2.06941166 1.34959074 -0.90686816
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68 -0.00296768 0.00000500 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.00000000 -0.93135248 0.60739229 -0.35153690
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00000000 0.08846847 0.74758427
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2 0.00000000 0.00000000 0.00000000 -0.10954907 0.58138718
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3 0.00000000 0.00000000 0.00000000 -2.82819959 -2.47744979
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4 0.00000000 0.00000000 0.00000000 -0.97165116 0.06567990
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6 0.09810373 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.74493052 0.00012352 0.09891436 1.21117472
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21 0.00000000 0.00014263 -0.86017167 0.00000000 0.00000000
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22 -0.64651969 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 -0.74493052 -0.00012352 0.09891436 1.21117472
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24 0.10495256 0.00000000 0.00000000 0.00000000 0.00000000
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|
|
17 0.00000000 0.00000000 -0.32986209 0.35738891 0.00000000
|
|
18 0.04985141 0.00203858 0.00000000 0.00000000 -0.06299588
|
|
19 0.00000000 0.00000000 -0.13126803 0.37625829 0.00000000
|
|
20 0.00000000 0.00000000 0.45749560 -0.42925443 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00154424 0.03776269 0.00000000 0.00000000 -0.06853980
|
|
23 0.00000000 0.00000000 0.45749560 -0.42925443 0.00000000
|
|
24 -0.03776269 -0.00154424 0.00000000 0.00000000 -0.06846455
|
|
25 0.00000000 0.00000000 4.46461183 -0.70119688 0.00000000
|
|
26 -0.14324292 3.50285626 0.00000000 0.00000000 -2.47004297
|
|
27 -1.56652494 -0.06406018 0.00000000 0.00000000 -1.10342398
|
|
28 0.00000000 0.00000000 -4.17425667 1.49730109 0.00000000
|
|
29 -0.06406018 1.56652494 0.00000000 0.00000000 -1.10463680
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.06182255 1.51180600 0.00000000 0.00000000 -1.31399273
|
|
32 -3.50285626 -0.14324292 0.00000000 0.00000000 -2.46733103
|
|
33 0.00000000 0.00000000 -4.17425667 1.49730109 0.00000000
|
|
34 -1.51180600 -0.06182255 0.00000000 0.00000000 -1.31255005
|
|
35 0.00000000 0.00000000 -7.23943285 2.67164924 0.00000000
|
|
36 0.00000000 0.00000000 -3.63748814 -7.58434146 0.00000000
|
|
37 0.00000000 0.00000000 -1.72914099 1.92519627 0.00000000
|
|
38 0.00000000 0.00000000 2.21417134 4.79205460 0.00000000
|
|
39 0.00000000 0.00000000 0.99209824 2.08118175 0.00000000
|
|
40 -0.03684918 0.90110826 0.00000000 0.00000000 0.69581367
|
|
41 -0.90110826 -0.03684918 0.00000000 0.00000000 0.69504971
|
|
42 0.00000000 0.00000000 -4.99222288 -1.10372515 0.00000000
|
|
43 0.25103441 -6.13878477 0.00000000 0.00000000 -4.55826832
|
|
44 6.13878477 0.25103441 0.00000000 0.00000000 -4.55326364
|
|
45 -0.00000000 0.00000000 20.79197078 5.35351532 0.00000000
|
|
46 -0.01702859 0.41641632 0.00000000 0.00000000 0.42103493
|
|
47 -0.41641632 -0.01702859 0.00000000 0.00000000 0.42057267
|
|
48 0.00000000 0.00000000 0.19686960 -0.34060250 0.00000000
|
|
49 0.00000000 0.00000000 0.32985999 0.35739137 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00203859 0.04985162 0.00000000 0.00000000 -0.06306508
|
|
52 0.00000000 0.00000000 0.32985999 0.35739137 0.00000000
|
|
53 -0.04985162 -0.00203859 0.00000000 0.00000000 -0.06299583
|
|
54 0.00000000 0.00000000 0.13126576 0.37625893 0.00000000
|
|
55 0.00000000 0.00000000 -0.45749304 -0.42925784 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00154423 -0.03776250 0.00000000 0.00000000 -0.06853984
|
|
58 0.00000000 0.00000000 -0.45749304 -0.42925784 0.00000000
|
|
59 0.03776250 0.00154423 0.00000000 0.00000000 -0.06846459
|
|
60 0.00000000 0.00000000 -4.46460762 -0.70122320 0.00000000
|
|
61 -0.14324267 3.50285030 0.00000000 0.00000000 2.47004712
|
|
62 -1.56652228 -0.06406007 0.00000000 0.00000000 1.10342583
|
|
63 0.00000000 0.00000000 -4.17424774 -1.49732435 0.00000000
|
|
64 -0.06406007 1.56652228 0.00000000 0.00000000 1.10463865
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.06182241 1.51180272 0.00000000 0.00000000 1.31399452
|
|
67 -3.50285030 -0.14324267 0.00000000 0.00000000 2.46733517
|
|
68 0.00000000 0.00000000 -4.17424774 -1.49732435 0.00000000
|
|
69 -1.51180272 -0.06182241 0.00000000 0.00000000 1.31255184
|
|
70 0.00000000 0.00000000 -7.23941692 -2.67168899 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 5.67129684 -0.15669755 -54.67916252 -59.21181899
|
|
2 0.00000000 -1.63592262 0.60136667 26.75843701 28.19415284
|
|
3 0.00000000 -3.58574515 0.84117695 31.93960101 36.61076275
|
|
4 0.00000000 -1.52052638 0.35316861 15.50743413 16.44770145
|
|
5 0.69504869 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.69581265 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.04875640 -1.78010844 0.08638620 0.73515137
|
|
8 -4.55325640 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 4.55826107 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -2.84233870 5.88430681 -0.25722878 -2.84155602
|
|
11 0.42057218 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.42103445 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.44682185 1.44806379 -0.04728199 1.21419045
|
|
14 0.00000000 -0.03865127 0.19391137 -3.53048378 -3.77457648
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.06299588 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.03865127 0.19391137 -3.53048378 -3.77457648
|
|
18 -0.06306512 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.70445123 1.14757160 -3.59850769 -3.41975136
|
|
20 0.00000000 0.14196093 0.24979924 -3.26702195 -3.69767461
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.06846455 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.14196093 0.24979924 -3.26702195 -3.69767461
|
|
24 -0.06853980 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.87373637 3.39858526 -3.36213872 -3.17820982
|
|
26 2.46733103 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -1.10463680 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.49093890 -0.98701226 0.15674560 0.49992916
|
|
29 1.10342398 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 1.31255005 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -2.47004297 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.49093890 -0.98701226 0.15674560 0.49992916
|
|
34 -1.31399273 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 1.97323583 0.25485647 0.07746986 1.92682981
|
|
36 0.00000000 5.67129933 0.15669825 -54.67916048 59.21182092
|
|
37 0.00000000 -1.63592290 -0.60136684 26.75843603 -28.19415378
|
|
38 0.00000000 -3.58574676 -0.84117736 31.93959975 -36.61076387
|
|
39 0.00000000 -1.52052695 -0.35316880 15.50743356 -16.44770200
|
|
40 -0.69504971 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.69581367 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.04875625 -1.78010841 -0.08638618 0.73515137
|
|
43 4.55326364 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -4.55826832 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.84233870 5.88430648 0.25722868 -2.84155602
|
|
46 -0.42057267 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.42103493 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.44682203 1.44806381 0.04728203 1.21419044
|
|
49 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.06299583 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.03865141 -0.19391139 -3.53048364 3.77457661
|
|
53 -0.06306508 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.70445135 -1.14757165 -3.59850757 3.41975148
|
|
55 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.06846459 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.14196109 -0.24979922 -3.26702182 3.69767472
|
|
59 -0.06853984 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.87373688 -3.39858520 -3.36213861 3.17820994
|
|
61 -2.46733517 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 1.10463865 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916
|
|
64 -1.10342583 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -1.31255184 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 2.47004712 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.49093899 -0.98701217 -0.15674558 0.49992916
|
|
69 1.31399452 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.97323618 0.25485666 -0.07746980 1.92682981
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49559903
|
|
2 0.08592054
|
|
3 0.23200465
|
|
4 0.37662804
|
|
5 0.43858252
|
|
6 0.43858252
|
|
7 0.66694164
|
|
8 0.70133127
|
|
9 0.70133127
|
|
10 1.00685573
|
|
11 1.12985309
|
|
12 1.25065988
|
|
13 1.71920542
|
|
14 1.71920542
|
|
15 1.82769988
|
|
16 1.92300683
|
|
17 1.92300683
|
|
18 2.05123133
|
|
19 2.05123133
|
|
20 2.17223653
|
|
21 2.17223653
|
|
22 2.36149613
|
|
23 2.36149613
|
|
24 2.42454532
|
|
25 2.90830710
|
|
26 3.03451634
|
|
27 3.03451634
|
|
28 3.16749487
|
|
29 3.16919314
|
|
30 4.31180145
|
|
31 4.36252379
|
|
32 4.41531983
|
|
33 4.41531983
|
|
34 4.59734060
|
|
35 4.59734060
|
|
36 5.39557759
|
|
37 5.62549735
|
|
38 5.62549735
|
|
39 5.91735145
|
|
40 5.91735145
|
|
41 6.02043840
|
|
42 6.02043840
|
|
43 6.25408480
|
|
44 6.25408480
|
|
45 7.04498112
|
|
46 7.04498112
|
|
47 7.05397205
|
|
48 8.10466200
|
|
49 8.10466200
|
|
50 8.27232070
|
|
51 8.27232070
|
|
52 8.38366156
|
|
53 8.38366156
|
|
54 8.40700420
|
|
55 8.40700420
|
|
56 8.63698060
|
|
57 8.76306831
|
|
58 8.76306831
|
|
59 9.03278464
|
|
60 9.57339978
|
|
61 9.69265875
|
|
62 9.69265875
|
|
63 9.71832128
|
|
64 9.76693597
|
|
65 9.89146536
|
|
66 9.89146536
|
|
67 10.45734884
|
|
68 12.00003706
|
|
69 22.62600223
|
|
70 25.41113445
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49559903
|
|
2 0.08592054
|
|
3 0.23200465
|
|
4 0.37662804
|
|
5 0.43858252
|
|
6 0.43858252
|
|
7 0.66694164
|
|
8 0.70133127
|
|
9 0.70133127
|
|
10 1.00685573
|
|
11 1.12985309
|
|
12 1.25065988
|
|
13 1.71920542
|
|
14 1.71920542
|
|
15 1.82769988
|
|
16 1.92300683
|
|
17 1.92300683
|
|
18 2.05123133
|
|
19 2.05123133
|
|
20 2.17223653
|
|
21 2.17223653
|
|
22 2.36149613
|
|
23 2.36149613
|
|
24 2.42454532
|
|
25 2.90830710
|
|
26 3.03451634
|
|
27 3.03451634
|
|
28 3.16749487
|
|
29 3.16919314
|
|
30 4.31180145
|
|
31 4.36252379
|
|
32 4.41531983
|
|
33 4.41531983
|
|
34 4.59734060
|
|
35 4.59734060
|
|
36 5.39557759
|
|
37 5.62549735
|
|
38 5.62549735
|
|
39 5.91735145
|
|
40 5.91735145
|
|
41 6.02043840
|
|
42 6.02043840
|
|
43 6.25408480
|
|
44 6.25408480
|
|
45 7.04498112
|
|
46 7.04498112
|
|
47 7.05397205
|
|
48 8.10466200
|
|
49 8.10466200
|
|
50 8.27232070
|
|
51 8.27232070
|
|
52 8.38366156
|
|
53 8.38366156
|
|
54 8.40700420
|
|
55 8.40700420
|
|
56 8.63698060
|
|
57 8.76306831
|
|
58 8.76306831
|
|
59 9.03278464
|
|
60 9.57339978
|
|
61 9.69265875
|
|
62 9.69265875
|
|
63 9.71832128
|
|
64 9.76693597
|
|
65 9.89146536
|
|
66 9.89146536
|
|
67 10.45734884
|
|
68 12.00003706
|
|
69 22.62600223
|
|
70 25.41113445
|
|
|
|
Total CPU time for UHF = 18.665 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.509 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.167406 | 4.555336 |
|
|
| 2 | 0.372040 | 10.123738 |
|
|
| 3 | 0.422681 | 11.501747 |
|
|
| 4 | 0.509431 | 13.862324 |
|
|
| 5 | 0.519682 | 14.141257 |
|
|
| 6 | 0.519682 | 14.141257 |
|
|
| 7 | 0.546355 | 14.867079 |
|
|
| 8 | 0.642565 | 17.485084 |
|
|
| 9 | 0.642565 | 17.485084 |
|
|
| 10 | 0.647296 | 17.613834 |
|
|
| 11 | 0.787050 | 21.416723 |
|
|
| 12 | 0.832531 | 22.654322 |
|
|
| 13 | 0.832531 | 22.654322 |
|
|
| 14 | 0.855505 | 23.279468 |
|
|
| 15 | 0.879268 | 23.926114 |
|
|
| 16 | 0.879268 | 23.926114 |
|
|
| 17 | 1.153706 | 31.393943 |
|
|
| 18 | 1.194608 | 32.506935 |
|
|
| 19 | 1.204013 | 32.762854 |
|
|
| 20 | 1.297640 | 35.310595 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -1.741685 3.033468 0.752382
|
|
3 -0.000000 -0.000000 0.000007 0.000000 0.000000
|
|
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 -0.462789 1.267260 -0.000000 1.820121 0.779697
|
|
9 -1.267260 -0.462789 -0.000000 1.820121 0.779697
|
|
10 -0.000000 0.000000 0.579148 0.335413 0.144741
|
|
11 0.000000 0.000000 -0.000003 0.000000 0.000000
|
|
12 -0.000001 0.000000 0.000000 0.000000 0.000000
|
|
13 0.000000 0.000001 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 -0.052877 0.002796 0.002227
|
|
19 0.000000 0.000000 0.000002 0.000000 0.000000
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 4.555336 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.646132
|
|
1A -> 4A = -0.279929
|
|
1B -> 2B = -0.646132
|
|
1B -> 4B = -0.279929
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.123738 eV f = 0.7524 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.706799
|
|
1B -> 2B = -0.706799
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.501747 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.699688
|
|
1B -> 3B = -0.699688
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.862324 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.706898
|
|
1B -> 3B = 0.706898
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.141257 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.704582
|
|
1B -> 5B = 0.687894
|
|
1B -> 6B = -0.153914
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.141257 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.704582
|
|
1B -> 5B = 0.153914
|
|
1B -> 6B = 0.687894
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 14.867079 eV f = 0.0000 <S**2> = 2.0000
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.286592
|
|
1A -> 4A = 0.638864
|
|
1B -> 2B = -0.286592
|
|
1B -> 4B = 0.638864
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 17.485084 eV f = 0.7797 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.705871
|
|
1B -> 5B = -0.693920
|
|
1B -> 6B = 0.135542
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 17.485084 eV f = 0.7797 <S**2> = 0.0000
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1A -> 6A = 0.705871
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1B -> 5B = -0.135542
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1B -> 6B = -0.693920
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Excitation n. 10: 17.613834 eV f = 0.1447 <S**2> = 0.0000
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1A -> 4A = -0.706616
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1B -> 4B = 0.706616
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Excitation n. 11: 21.416723 eV f = 0.0000 <S**2> = 2.0000
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1A -> 7A = -0.701080
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1B -> 7B = 0.701080
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Excitation n. 12: 22.654322 eV f = 0.0000 <S**2> = 2.0000
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1A -> 8A = 0.144823
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1A -> 9A = 0.690734
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1B -> 8B = 0.532487
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1B -> 9B = -0.463190
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Excitation n. 13: 22.654322 eV f = 0.0000 <S**2> = 2.0000
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1A -> 8A = 0.690734
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1A -> 9A = -0.144823
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1B -> 8B = -0.463190
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1B -> 9B = -0.532487
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|
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-------------------------------------------------------------
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Excitation n. 14: 23.279468 eV f = 0.0000 <S**2> = 0.0000
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1A -> 7A = 0.705413
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1B -> 7B = 0.705413
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|
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-------------------------------------------------------------
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Excitation n. 15: 23.926114 eV f = 0.0000 <S**2> = 0.0000
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|
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1A -> 8A = 0.408505
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1A -> 9A = 0.576751
|
|
1B -> 8B = -0.304418
|
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1B -> 9B = 0.637846
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|
|
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Excitation n. 16: 23.926114 eV f = 0.0000 <S**2> = 0.0000
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|
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|
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1A -> 8A = 0.576751
|
|
1A -> 9A = -0.408505
|
|
1B -> 8B = 0.637846
|
|
1B -> 9B = 0.304418
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 17: 31.393943 eV f = 0.0000 <S**2> = 2.0000
|
|
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|
|
1A -> 10A = 0.696484
|
|
1B -> 10B = 0.696484
|
|
|
|
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|
|
Excitation n. 18: 32.506935 eV f = 0.0022 <S**2> = 0.0000
|
|
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|
|
1A -> 10A = 0.705818
|
|
1B -> 10B = -0.705818
|
|
|
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-------------------------------------------------------------
|
|
Excitation n. 19: 32.762854 eV f = 0.0000 <S**2> = 2.0000
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|
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|
|
1A -> 11A = -0.700294
|
|
1B -> 11B = 0.700294
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 20: 35.310595 eV f = 0.0000 <S**2> = 0.0000
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.705370
|
|
1B -> 11B = 0.705370
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.458744
|
|
|
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Total CPU time for CIS = 0.006 seconds
|
|
|
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Total CPU time for QuAcK = 35.332 seconds
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