2907 lines
209 KiB
Plaintext
2907 lines
209 KiB
Plaintext
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.642153 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 = 1.186 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 |
|
||
| 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 |
|
||
| 31 | -1.0733215590 | -0.5426703651 | 0.000674 |
|
||
| 32 | -1.0733247351 | -0.5426398438 | 0.000643 |
|
||
| 33 | -1.0733276335 | -0.5426119635 | 0.000615 |
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||
| 34 | -1.0733302791 | -0.5425864917 | 0.000587 |
|
||
| 35 | -1.0733326945 | -0.5425632172 | 0.000561 |
|
||
| 36 | -1.0733349001 | -0.5425419477 | 0.000536 |
|
||
| 37 | -1.0733369145 | -0.5425225081 | 0.000512 |
|
||
| 38 | -1.0733387546 | -0.5425047393 | 0.000490 |
|
||
| 39 | -1.0733404357 | -0.5424884959 | 0.000468 |
|
||
| 40 | -1.0733419718 | -0.5424736458 | 0.000447 |
|
||
| 41 | -1.0733433756 | -0.5424600682 | 0.000428 |
|
||
| 42 | -1.0733446586 | -0.5424476534 | 0.000409 |
|
||
| 43 | -1.0733458314 | -0.5424363008 | 0.000391 |
|
||
| 44 | -1.0733469034 | -0.5424259190 | 0.000374 |
|
||
| 45 | -1.0733478836 | -0.5424164244 | 0.000357 |
|
||
| 46 | -1.0733487797 | -0.5424077407 | 0.000342 |
|
||
| 47 | -1.0733495990 | -0.5423997984 | 0.000327 |
|
||
| 48 | -1.0733503483 | -0.5423925338 | 0.000312 |
|
||
| 49 | -1.0733510335 | -0.5423858887 | 0.000299 |
|
||
| 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 |
|
||
| 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 |
|
||
| 58 | -1.0733550865 | -0.5423465517 | 0.000200 |
|
||
| 59 | -1.0733553675 | -0.5423438227 | 0.000191 |
|
||
| 60 | -1.0733556245 | -0.5423413258 | 0.000183 |
|
||
| 61 | -1.0733558597 | -0.5423390413 | 0.000175 |
|
||
| 62 | -1.0733560748 | -0.5423369509 | 0.000167 |
|
||
| 63 | -1.0733562717 | -0.5423350383 | 0.000160 |
|
||
| 64 | -1.0733564518 | -0.5423332883 | 0.000153 |
|
||
| 65 | -1.0733566166 | -0.5423316870 | 0.000147 |
|
||
| 66 | -1.0733567674 | -0.5423302217 | 0.000140 |
|
||
| 67 | -1.0733569053 | -0.5423288810 | 0.000134 |
|
||
| 68 | -1.0733570316 | -0.5423276543 | 0.000128 |
|
||
| 69 | -1.0733571471 | -0.5423265317 | 0.000123 |
|
||
| 70 | -1.0733572528 | -0.5423255046 | 0.000117 |
|
||
| 71 | -1.0733573495 | -0.5423245647 | 0.000112 |
|
||
| 72 | -1.0733574380 | -0.5423237046 | 0.000107 |
|
||
| 73 | -1.0733575189 | -0.5423229176 | 0.000103 |
|
||
| 74 | -1.0733575930 | -0.5423221975 | 0.000098 |
|
||
| 75 | -1.0733576608 | -0.5423215385 | 0.000094 |
|
||
| 76 | -1.0733577228 | -0.5423209355 | 0.000090 |
|
||
| 77 | -1.0733577796 | -0.5423203837 | 0.000086 |
|
||
| 78 | -1.0733578315 | -0.5423198787 | 0.000082 |
|
||
| 79 | -1.0733578791 | -0.5423194167 | 0.000079 |
|
||
| 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 |
|
||
| 96 | -1.0733582779 | -0.5423155391 | 0.000037 |
|
||
| 97 | -1.0733582875 | -0.5423154456 | 0.000035 |
|
||
| 98 | -1.0733582963 | -0.5423153600 | 0.000034 |
|
||
| 99 | -1.0733583044 | -0.5423152817 | 0.000032 |
|
||
| 100 | -1.0733583118 | -0.5423152100 | 0.000031 |
|
||
| 101 | -1.0733583185 | -0.5423151444 | 0.000030 |
|
||
| 102 | -1.0733583247 | -0.5423150844 | 0.000028 |
|
||
| 103 | -1.0733583303 | -0.5423150294 | 0.000027 |
|
||
| 104 | -1.0733583355 | -0.5423149792 | 0.000026 |
|
||
| 105 | -1.0733583402 | -0.5423149332 | 0.000025 |
|
||
| 106 | -1.0733583446 | -0.5423148911 | 0.000024 |
|
||
| 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 |
|
||
| 113 | -1.0733583661 | -0.5423146812 | 0.000017 |
|
||
| 114 | -1.0733583683 | -0.5423146605 | 0.000017 |
|
||
| 115 | -1.0733583702 | -0.5423146415 | 0.000016 |
|
||
| 116 | -1.0733583720 | -0.5423146242 | 0.000015 |
|
||
| 117 | -1.0733583736 | -0.5423146084 | 0.000015 |
|
||
| 118 | -1.0733583751 | -0.5423145938 | 0.000014 |
|
||
| 119 | -1.0733583765 | -0.5423145806 | 0.000013 |
|
||
| 120 | -1.0733583777 | -0.5423145684 | 0.000013 |
|
||
| 121 | -1.0733583789 | -0.5423145573 | 0.000012 |
|
||
| 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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52 -0.02408345 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.68895683 -0.21658875 -0.61185671 -0.61969112
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.01406402 0.00000000 0.00000000 0.00000000 0.00000000
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56 0.51328747 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 -0.39111762 -1.24412352 0.29699038 -0.29323569
|
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58 0.01406402 0.00000000 0.00000000 0.00000000 0.00000000
|
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59 0.00000000 -1.24412352 0.39111762 0.29323569 0.29699038
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.42702766 -1.35835137 0.22879759 -0.22590503
|
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62 0.00000000 -0.60747320 0.19097257 0.10102780 0.10232139
|
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63 0.00296205 0.00000000 0.00000000 0.00000000 0.00000000
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64 0.00000000 -0.19097257 -0.60747320 0.10232139 -0.10102780
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65 -0.10810446 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.13621955 0.43330684 -0.10991443 0.10852484
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67 0.00000000 -1.35835137 0.42702766 0.22590503 0.22879759
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68 -0.00296205 0.00000000 0.00000000 0.00000000 0.00000000
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69 0.00000000 0.43330684 -0.13621955 -0.10852484 -0.10991443
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
||
1 0.45104853 0.00000000 0.00000000 -3.92644872 7.99123048
|
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2 -2.19726401 0.00000000 0.00000000 0.25797712 -1.87007728
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3 -3.13299956 0.00000000 0.00000000 3.01371514 -6.40049704
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4 -0.28909553 0.00000000 0.00000000 1.01289945 -1.84096348
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5 0.00000000 -0.00000088 0.81652359 0.00000000 0.00000000
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6 0.00000000 0.81652359 0.00000088 0.00000000 0.00000000
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7 3.35970343 0.00000000 0.00000000 -1.14708416 1.06561420
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8 0.00000000 0.00000373 -3.43901212 0.00000000 0.00000000
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9 0.00000000 -3.43901212 -0.00000373 0.00000000 0.00000000
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10 -11.90090216 0.00000000 0.00000000 4.23974255 -5.51202691
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11 0.00000000 -0.00000028 0.25963911 0.00000000 0.00000000
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12 0.00000000 0.25963911 0.00000028 0.00000000 0.00000000
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13 -2.36850067 0.00000000 0.00000000 0.03665447 -0.22100608
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14 -0.24341914 0.00000000 0.00000000 0.48456781 -0.49355899
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.24341914 0.00000000 0.00000000 0.48456781 -0.49355899
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18 0.00000000 -0.55213606 -0.00000060 0.00000000 0.00000000
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19 0.76006877 0.00000000 0.00000000 -0.72800565 -0.01877641
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20 0.29687051 0.00000000 0.00000000 -0.71705210 0.70845074
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000030 -0.27969172 0.00000000 0.00000000
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23 0.29687051 0.00000000 0.00000000 -0.71705210 0.70845074
|
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24 0.00000000 -0.27969172 -0.00000030 0.00000000 0.00000000
|
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25 -4.49986795 0.00000000 0.00000000 0.61317925 -0.05061030
|
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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
|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000018 -0.16372157 0.00000000 0.00000000
|
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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
|
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45 -11.90090293 0.00000000 0.00000000 -4.23974141 -5.51202016
|
||
46 0.00000000 0.00000028 -0.25963917 0.00000000 0.00000000
|
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47 0.00000000 -0.25963917 -0.00000028 0.00000000 0.00000000
|
||
48 -2.36850077 0.00000000 0.00000000 -0.03665378 -0.22100625
|
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49 0.24341932 0.00000000 0.00000000 0.48456800 0.49355910
|
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000060 -0.55213566 0.00000000 0.00000000
|
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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
|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000030 -0.27969190 0.00000000 0.00000000
|
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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
|
||
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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 = 19.502 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.776 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.581520 | 15.823953 |
|
||
| 2 | 0.662476 | 18.026903 |
|
||
| 3 | 0.727604 | 19.799104 |
|
||
| 4 | 0.788894 | 21.466910 |
|
||
| 5 | 0.872227 | 23.734507 |
|
||
| 6 | 0.934182 | 25.420375 |
|
||
| 7 | 0.934182 | 25.420375 |
|
||
| 8 | 1.016406 | 27.657815 |
|
||
| 9 | 1.037638 | 28.235565 |
|
||
| 10 | 1.037638 | 28.235565 |
|
||
| 11 | 1.162541 | 31.634343 |
|
||
| 12 | 1.196930 | 32.570132 |
|
||
| 13 | 1.196930 | 32.570132 |
|
||
| 14 | 1.223064 | 33.281271 |
|
||
| 15 | 1.237932 | 33.685834 |
|
||
| 16 | 1.237932 | 33.685834 |
|
||
| 17 | 1.502455 | 40.883876 |
|
||
| 18 | 1.541635 | 41.950031 |
|
||
| 19 | 1.625452 | 44.230805 |
|
||
| 20 | 1.719312 | 46.784872 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.485936 -13.485936| -0.678384 -0.678384| 0.951323 0.951323| -14.131298 -14.131298|
|
||
| 2| 2.338017 2.338017| -0.421302 -0.421302| 0.979192 0.979192| 1.925482 1.925482|
|
||
| 3| 6.313168 6.313168| -0.342686 -0.342686| 0.989257 0.989257| 5.974164 5.974164|
|
||
| 4| 10.248571 10.248571| -0.817271 -0.817271| 0.965143 0.965143| 9.459788 9.459788|
|
||
| 5| 11.934438 11.934438| -0.675327 -0.675327| 0.979451 0.979451| 11.272989 11.272989|
|
||
| 6| 11.934438 11.934438| -0.675327 -0.675327| 0.979451 0.979451| 11.272989 11.272989|
|
||
| 7| 18.148407 18.148407| -1.605053 -1.605053| 0.736412 0.736412| 16.966427 16.966427|
|
||
| 8| 19.084196 19.084196| -0.923985 -0.923985| 0.953334 0.953334| 18.203330 18.203330|
|
||
| 9| 19.084196 19.084196| -0.923985 -0.923985| 0.953334 0.953334| 18.203330 18.203330|
|
||
| 10| 27.397940 27.397940| -1.082704 -1.082704| 0.894402 0.894402| 26.429567 26.429567|
|
||
| 11| 30.744869 30.744869| -1.023618 -1.023618| 0.581953 0.581953| 30.149172 30.149172|
|
||
| 12| 34.032189 34.032189| 5.173495 5.173495| 0.035571 0.035571| 34.216214 34.216214|
|
||
| 13| 46.781962 46.781962| -0.270681 -0.270681| 0.259573 0.259573| 46.711701 46.711701|
|
||
| 14| 46.781962 46.781962| -0.270681 -0.270681| 0.259573 0.259573| 46.711701 46.711701|
|
||
| 15| 49.734247 49.734247| -1.667750 -1.667750| 0.731689 0.731689| 48.513973 48.513973|
|
||
| 16| 52.327681 52.327681| -2.636723 -2.636723| 0.207742 0.207742| 51.779923 51.779923|
|
||
| 17| 52.327681 52.327681| -2.636723 -2.636723| 0.207742 0.207742| 51.779923 51.779923|
|
||
| 18| 55.816847 55.816847| -0.986992 -0.986992| 0.224325 0.224325| 55.595440 55.595440|
|
||
| 19| 55.816847 55.816847| -0.986992 -0.986992| 0.224325 0.224325| 55.595440 55.595440|
|
||
| 20| 59.109567 59.109567| -0.090812 -0.090812| 0.182618 0.182618| 59.092983 59.092983|
|
||
| 21| 59.109567 59.109567| -0.090812 -0.090812| 0.182618 0.182618| 59.092983 59.092983|
|
||
| 22| 64.259583 64.259583| -1.880504 -1.880504| 0.850316 0.850316| 62.660561 62.660561|
|
||
| 23| 64.259583 64.259583| -1.880504 -1.880504| 0.850316 0.850316| 62.660561 62.660561|
|
||
| 24| 65.975239 65.975239| -4.236561 -4.236561| 0.389197 0.389197| 64.326383 64.326383|
|
||
| 25| 79.139067 79.139067| -0.618183 -0.618183| 0.581597 0.581597| 78.779534 78.779534|
|
||
| 26| 82.573396 82.573396| -2.942656 -2.942656| 0.489394 0.489394| 81.133276 81.133276|
|
||
| 27| 82.573396 82.573396| -2.942656 -2.942656| 0.489394 0.489394| 81.133276 81.133276|
|
||
| 28| 86.191926 86.191926| 0.749955 0.749955| 0.273296 0.273296| 86.396885 86.396885|
|
||
| 29| 86.238138 86.238138| 0.933150 0.933150| 0.430029 0.430029| 86.639419 86.639419|
|
||
| 30| 117.330094 117.330094| 0.665104 0.665104| 0.552251 0.552251| 117.697398 117.697398|
|
||
| 31| 118.710319 118.710319| -1.828885 -1.828885| 0.433190 0.433190| 117.918065 117.918065|
|
||
| 32| 120.146972 120.146972| -0.489022 -0.489022| 0.232052 0.232052| 120.033494 120.033494|
|
||
| 33| 120.146972 120.146972| -0.489022 -0.489022| 0.232052 0.232052| 120.033494 120.033494|
|
||
| 34| 125.100010 125.100010| -1.774682 -1.774682| 0.767930 0.767930| 123.737178 123.737178|
|
||
| 35| 125.100010 125.100010| -1.774682 -1.774682| 0.767930 0.767930| 123.737178 123.737178|
|
||
| 36| 146.821145 146.821145| 15.631351 15.631351| 0.029332 0.029332| 147.279637 147.279637|
|
||
| 37| 153.077580 153.077580| -2.725945 -2.725945| 0.125142 0.125142| 152.736451 152.736451|
|
||
| 38| 153.077580 153.077580| -2.725945 -2.725945| 0.125142 0.125142| 152.736451 152.736451|
|
||
| 39| 161.019334 161.019334| -2.355820 -2.355820| 0.225704 0.225704| 160.487617 160.487617|
|
||
| 40| 161.019334 161.019334| -2.355820 -2.355820| 0.225704 0.225704| 160.487617 160.487617|
|
||
| 41| 163.824473 163.824473| -0.643130 -0.643130| 0.446151 0.446151| 163.537540 163.537540|
|
||
| 42| 163.824473 163.824473| -0.643130 -0.643130| 0.446151 0.446151| 163.537540 163.537540|
|
||
| 43| 170.182316 170.182316| -2.152321 -2.152321| 0.871051 0.871051| 168.307535 168.307535|
|
||
| 44| 170.182316 170.182316| -2.152321 -2.152321| 0.871051 0.871051| 168.307535 168.307535|
|
||
| 45| 191.703701 191.703701| -0.176840 -0.176840| 0.706638 0.706638| 191.578739 191.578739|
|
||
| 46| 191.703701 191.703701| -0.176840 -0.176840| 0.706638 0.706638| 191.578739 191.578739|
|
||
| 47| 191.948357 191.948357| -4.294387 -4.294387| 0.056131 0.056131| 191.707307 191.707307|
|
||
| 48| 220.539086 220.539086| -2.949946 -2.949946| 0.518872 0.518872| 219.008443 219.008443|
|
||
| 49| 220.539086 220.539086| -2.949946 -2.949946| 0.518872 0.518872| 219.008443 219.008443|
|
||
| 50| 225.101312 225.101312| -1.478974 -1.478974| 0.082811 0.082811| 224.978837 224.978837|
|
||
| 51| 225.101312 225.101312| -1.478974 -1.478974| 0.082811 0.082811| 224.978837 224.978837|
|
||
| 52| 228.131051 228.131051| -1.818868 -1.818868| 0.836750 0.836750| 226.609112 226.609112|
|
||
| 53| 228.131051 228.131051| -1.818868 -1.818868| 0.836750 0.836750| 226.609112 226.609112|
|
||
| 54| 228.766237 228.766237| -2.865738 -2.865738| 0.370736 0.370736| 227.703804 227.703804|
|
||
| 55| 228.766237 228.766237| -2.865738 -2.865738| 0.370736 0.370736| 227.703804 227.703804|
|
||
| 56| 235.024213 235.024213| 4.086317 4.086317| 0.038358 0.038358| 235.180956 235.180956|
|
||
| 57| 238.455234 238.455234| -1.928781 -1.928781| 0.682075 0.682075| 237.139662 237.139662|
|
||
| 58| 238.455234 238.455234| -1.928781 -1.928781| 0.682075 0.682075| 237.139662 237.139662|
|
||
| 59| 245.794590 245.794590| -2.702015 -2.702015| 0.841581 0.841581| 243.520626 243.520626|
|
||
| 60| 260.505477 260.505477| -3.570788 -3.570788| 0.180235 0.180235| 259.861895 259.861895|
|
||
| 61| 263.750679 263.750679| -2.907011 -2.907011| 0.533276 0.533276| 262.200438 262.200438|
|
||
| 62| 263.750679 263.750679| -2.907011 -2.907011| 0.533276 0.533276| 262.200438 262.200438|
|
||
| 63| 264.448992 264.448992| -1.535715 -1.535715| 0.479200 0.479200| 263.713077 263.713077|
|
||
| 64| 265.771865 265.771865| -2.963900 -2.963900| 0.670733 0.670733| 263.783880 263.783880|
|
||
| 65| 269.160482 269.160482| -2.853708 -2.853708| 0.803834 0.803834| 266.866575 266.866575|
|
||
| 66| 269.160482 269.160482| -2.853708 -2.853708| 0.803834 0.803834| 266.866575 266.866575|
|
||
| 67| 284.558956 284.558956| -25.733725 -25.733725| 0.018969 0.018969| 284.070801 284.070801|
|
||
| 68| 326.537641 326.537641| 3.496809 3.496809| 0.049925 0.049925| 326.712218 326.712218|
|
||
| 69| 615.684881 615.684881| -0.998068 -0.998068| 0.967418 0.967418| 614.719332 614.719332|
|
||
| 70| 691.472189 691.472189| -0.522886 -0.522886| 0.890775 0.890775| 691.006414 691.006414|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -14.131298 eV
|
||
UG0W0 LUMO energy: 1.925482 eV
|
||
UG0W0 HOMO-LUMO gap : 16.056780 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.131958 au
|
||
RPA@UG0W0 correlation energy: -0.058599 au
|
||
GM@UG0W0 total energy : -1.181136 au
|
||
GM@UG0W0 correlation energy: -0.107778 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.211096 | 5.744214 |
|
||
| 2 | 0.395605 | 10.764958 |
|
||
| 3 | 0.450794 | 12.266741 |
|
||
| 4 | 0.533164 | 14.508141 |
|
||
| 5 | 0.544935 | 14.828426 |
|
||
| 6 | 0.544935 | 14.828426 |
|
||
| 7 | 0.558241 | 15.190503 |
|
||
| 8 | 0.664883 | 18.092377 |
|
||
| 9 | 0.664883 | 18.092377 |
|
||
| 10 | 0.669891 | 18.228654 |
|
||
| 11 | 0.785940 | 21.386529 |
|
||
| 12 | 0.838631 | 22.820317 |
|
||
| 13 | 0.838631 | 22.820317 |
|
||
| 14 | 0.852962 | 23.210270 |
|
||
| 15 | 0.884385 | 24.065351 |
|
||
| 16 | 0.884385 | 24.065351 |
|
||
| 17 | 1.156732 | 31.476278 |
|
||
| 18 | 1.197025 | 32.572715 |
|
||
| 19 | 1.238224 | 33.693796 |
|
||
| 20 | 1.332724 | 36.265269 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.695136 2.873486 0.757843
|
||
3 0.000000 0.000000 -0.000002 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 0.598839 -1.206849 0.000000 1.815092 0.804549
|
||
9 1.206849 0.598839 0.000000 1.815092 0.804549
|
||
10 -0.000000 0.000000 0.701069 0.491498 0.219500
|
||
11 0.000000 -0.000000 0.000005 0.000000 0.000000
|
||
12 -0.000002 0.000002 0.000000 0.000000 0.000000
|
||
13 -0.000002 -0.000002 -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 -0.022092 0.000488 0.000389
|
||
19 -0.000000 -0.000000 -0.000001 0.000000 0.000000
|
||
20 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.744214 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.659339
|
||
1A -> 4A = -0.251516
|
||
1B -> 2B = -0.659339
|
||
1B -> 4B = -0.251516
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.764958 eV f = 0.7578 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.704643
|
||
1B -> 2B = -0.704643
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.266741 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.701937
|
||
1B -> 3B = 0.701937
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 14.508141 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.706932
|
||
1B -> 3B = -0.706932
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.828426 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.704242
|
||
1B -> 5B = 0.694101
|
||
1B -> 6B = -0.128262
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.828426 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.704242
|
||
1B -> 5B = -0.128262
|
||
1B -> 6B = -0.694101
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.190503 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.255169
|
||
1A -> 4A = -0.654385
|
||
1B -> 2B = 0.255169
|
||
1B -> 4B = -0.654385
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 18.092377 eV f = 0.8045 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.697154
|
||
1A -> 6A = -0.118119
|
||
1B -> 5B = 0.704689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 18.092377 eV f = 0.8045 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.118119
|
||
1A -> 6A = -0.697154
|
||
1B -> 6B = 0.704689
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 18.228654 eV f = 0.2195 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.705277
|
||
1B -> 4B = 0.705277
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 21.386529 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.702813
|
||
1B -> 7B = -0.702813
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 22.820317 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.294924
|
||
1A -> 9A = 0.641725
|
||
1B -> 8B = 0.416520
|
||
1B -> 9B = -0.570353
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.820317 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.641725
|
||
1A -> 9A = 0.294924
|
||
1B -> 8B = 0.570353
|
||
1B -> 9B = 0.416520
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.210270 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.705713
|
||
1B -> 7B = 0.705713
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.065351 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.549525
|
||
1A -> 9A = -0.444772
|
||
1B -> 8B = 0.120436
|
||
1B -> 9B = -0.696631
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.065351 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.444772
|
||
1A -> 9A = 0.549525
|
||
1B -> 8B = -0.696631
|
||
1B -> 9B = -0.120436
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 31.476278 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.701907
|
||
1B -> 10B = 0.701907
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 32.572715 eV f = 0.0004 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.705121
|
||
1B -> 10B = -0.705121
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.693796 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702624
|
||
1B -> 11B = -0.702624
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 36.265269 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.705848
|
||
1B -> 11B = -0.705848
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.586830
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0733583912
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.536 seconds
|
||
|
||
Total CPU time for QuAcK = 37.001 seconds
|
||
|