2742 lines
199 KiB
Plaintext
2742 lines
199 KiB
Plaintext
210 significant shell pairs computed in 0.000177 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.639031 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 2.8345891882
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------------------
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Nuclear repulsion energy = 0.3527848071
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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 = 1.254 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9713644114 | -0.5561635362 | 1.000000 |
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| 2 | -1.0059591092 | -0.5021964695 | 0.019055 |
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| 3 | -1.0086595145 | -0.4931070360 | 0.012989 |
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||
| 4 | -1.0100575061 | -0.4948069436 | 0.013264 |
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||
| 5 | -1.0116274995 | -0.4998816795 | 0.014248 |
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||
| 6 | -1.0133963412 | -0.5066406970 | 0.014847 |
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||
| 7 | -1.0152620409 | -0.5145203328 | 0.014904 |
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||
| 8 | -1.0170821853 | -0.5230754390 | 0.014371 |
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||
| 9 | -1.0187153608 | -0.5318059723 | 0.013286 |
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||
| 10 | -1.0200620172 | -0.5402066572 | 0.011776 |
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||
| 11 | -1.0210863825 | -0.5478625182 | 0.010038 |
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||
| 12 | -1.0218107267 | -0.5545132452 | 0.008271 |
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||
| 13 | -1.0222916084 | -0.5600620050 | 0.006622 |
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||
| 14 | -1.0225945605 | -0.5645418234 | 0.005181 |
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||
| 15 | -1.0227775393 | -0.5680660777 | 0.003981 |
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||
| 16 | -1.0228844610 | -0.5707836601 | 0.003016 |
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||
| 17 | -1.0229453700 | -0.5728476000 | 0.002261 |
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||
| 18 | -1.0229794045 | -0.5743973341 | 0.001681 |
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||
| 19 | -1.0229981490 | -0.5755511359 | 0.001243 |
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||
| 20 | -1.0230083622 | -0.5764047854 | 0.000915 |
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||
| 21 | -1.0230138829 | -0.5770334541 | 0.000671 |
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||
| 22 | -1.0230168497 | -0.5774948694 | 0.000491 |
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||
| 23 | -1.0230184371 | -0.5778326891 | 0.000359 |
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||
| 24 | -1.0230192839 | -0.5780795719 | 0.000262 |
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||
| 25 | -1.0230197345 | -0.5782597584 | 0.000191 |
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||
| 26 | -1.0230199740 | -0.5783911401 | 0.000139 |
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||
| 27 | -1.0230201010 | -0.5784868688 | 0.000101 |
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||
| 28 | -1.0230201684 | -0.5785565841 | 0.000074 |
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||
| 29 | -1.0230202041 | -0.5786073359 | 0.000054 |
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||
| 30 | -1.0230202230 | -0.5786442725 | 0.000039 |
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||
| 31 | -1.0230202330 | -0.5786711494 | 0.000028 |
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||
| 32 | -1.0230202383 | -0.5786907034 | 0.000021 |
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||
| 33 | -1.0230202411 | -0.5787049283 | 0.000015 |
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||
| 34 | -1.0230202425 | -0.5787152756 | 0.000011 |
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||
| 35 | -1.0230202433 | -0.5787228019 | 0.000008 |
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||
| 36 | -1.0230202437 | -0.5787282762 | 0.000006 |
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||
| 37 | -1.0230202440 | -0.5787322577 | 0.000004 |
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||
| 38 | -1.0230202441 | -0.5787351534 | 0.000003 |
|
||
| 39 | -1.0230202441 | -0.5787372595 | 0.000002 |
|
||
| 40 | -1.0230202442 | -0.5787387912 | 0.000002 |
|
||
| 41 | -1.0230202442 | -0.5787399052 | 0.000001 |
|
||
| 42 | -1.0230202442 | -0.5787407154 | 0.000001 |
|
||
| 43 | -1.0230202442 | -0.5787413046 | 0.000001 |
|
||
| 44 | -1.0230202442 | -0.5787417331 | 0.000000 |
|
||
| 45 | -1.0230202442 | -0.5787420448 | 0.000000 |
|
||
| 46 | -1.0230202442 | -0.5787422714 | 0.000000 |
|
||
| 47 | -1.0230202442 | -0.5787424363 | 0.000000 |
|
||
| 48 | -1.0230202442 | -0.5787425561 | 0.000000 |
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||
| 49 | -1.0230202442 | -0.5787426433 | 0.000000 |
|
||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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||
-------------------------------------------------
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||
One-electron energy: -1.7647488711 au
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||
One-electron a energy: -0.8823744356 au
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||
One-electron b energy: -0.8823744356 au
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||
Kinetic energy: 0.9061116754 au
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||
Kinetic a energy: 0.4530558377 au
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||
Kinetic b energy: 0.4530558377 au
|
||
Potential energy: -2.6708605465 au
|
||
Potential a energy: -1.3354302732 au
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||
Potential b energy: -1.3354302732 au
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||
-------------------------------------------------
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||
Two-electron energy: 0.3889438198 au
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||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.3889438198 au
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||
Two-electron bb energy: 0.0000000000 au
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||
Hartree energy: 0.9676864631 au
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||
Hartree aa energy: 0.2893713217 au
|
||
Hartree ab energy: 0.3889438198 au
|
||
Hartree bb energy: 0.2893713217 au
|
||
Exchange energy: -0.5787426433 au
|
||
Exchange a energy: -0.2893713217 au
|
||
Exchange b energy: -0.2893713217 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3758050513 au
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||
Nuclear repulsion: 0.3527848071 au
|
||
UHF energy: -1.0230202442 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.426930 eV
|
||
UHF LUMO a energy: 1.859696 eV
|
||
UHF HOMOa-LUMOa gap: 15.286626 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.426930 eV
|
||
UHF LUMO b energy: 1.859696 eV
|
||
UHF HOMOb-LUMOb gap : 15.286626 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.818186
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.576450
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
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||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.93903947 0.33364209 -0.09661328 0.14471148 0.00000000
|
||
2 -0.01043042 0.01905124 -0.23926327 -0.11679399 0.00000000
|
||
3 -0.01424859 -0.15860206 2.36590049 1.13026359 0.00000000
|
||
4 -0.00006398 0.68806474 -1.99592936 -1.62061634 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.18043222
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49589001
|
||
7 0.00210071 0.01537325 0.01933228 -0.15893355 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.64987749
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78608766
|
||
10 -0.00445344 -0.07417468 -0.06772567 0.57165281 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.35961800
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.98835441
|
||
13 0.01152300 -0.01820813 0.04079733 -0.29757484 0.00000000
|
||
14 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00064782
|
||
17 0.00079290 0.00143103 -0.02153977 -0.00698130 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178043
|
||
19 0.00090228 0.00180029 -0.02061304 -0.00989278 0.00000000
|
||
20 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00416154
|
||
23 0.00040888 0.02010401 -0.25102740 -0.11054460 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01143735
|
||
25 0.00281057 0.01149128 -0.25106986 -0.09210853 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26254243
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32269020
|
||
28 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.11741254
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.11756898
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.72155722
|
||
33 0.00103832 0.01143051 0.00842635 -0.10167079 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32312014
|
||
35 0.00301049 0.02517052 0.03195815 -0.22940400 0.00000000
|
||
36 0.26138498 -0.72424754 -0.08808978 -0.11690206 0.00000000
|
||
37 -0.01944531 -0.02916000 -0.11548966 0.33615498 0.00000000
|
||
38 -0.05470590 0.72938600 1.01641317 -2.67221723 0.00000000
|
||
39 -0.03774645 -1.16690384 -0.18220990 2.41188807 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14609606
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.40152241
|
||
42 -0.00354430 0.02683472 -0.09270983 -0.07338533 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52963372
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.45561627
|
||
45 0.00243548 -0.10409381 0.34133244 0.26582999 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26881497
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73879634
|
||
48 -0.01752192 0.03508847 -0.14247071 -0.13156242 0.00000000
|
||
49 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00068415
|
||
52 0.00068550 -0.00776602 -0.01075746 0.02075979 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00188029
|
||
54 0.00120547 -0.00803176 -0.00828057 0.02174990 0.00000000
|
||
55 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00460546
|
||
58 0.00052270 -0.07468168 -0.11303781 0.28465418 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265740
|
||
60 0.00425754 -0.07067324 -0.12631428 0.27157225 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21332754
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26220031
|
||
63 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09540298
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09543067
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.58629772
|
||
68 -0.00118212 0.01871202 -0.05723605 -0.05037166 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26227642
|
||
70 -0.00379822 0.03996599 -0.13827538 -0.10172002 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.11575225 0.00000000 0.00000000 0.61940367
|
||
2 0.00000000 -0.08187127 0.00000000 0.00000000 -0.05980423
|
||
3 0.00000000 0.87939114 0.00000000 0.00000000 0.38752524
|
||
4 0.00000000 -0.35482597 0.00000000 0.00000000 1.01565397
|
||
5 0.49589001 0.00000000 0.16868246 -0.49830031 0.00000000
|
||
6 0.18043222 0.00000000 -0.49830031 -0.16868246 0.00000000
|
||
7 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
|
||
8 -1.78608766 0.00000000 -0.61266934 1.80987004 0.00000000
|
||
9 -0.64987749 0.00000000 1.80987004 0.61266934 0.00000000
|
||
10 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
|
||
11 0.98835441 0.00000000 0.38640643 -1.14147284 0.00000000
|
||
12 0.35961800 0.00000000 -1.14147284 -0.38640643 0.00000000
|
||
13 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
|
||
14 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00178043 0.00000000 -0.00000979 0.00002893 0.00000000
|
||
17 0.00000000 -0.00386420 0.00000000 0.00000000 0.01616142
|
||
18 0.00064782 0.00000000 0.00002893 0.00000979 0.00000000
|
||
19 0.00000000 -0.00978516 0.00000000 0.00000000 -0.00435685
|
||
20 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01143735 0.00000000 0.00027171 -0.00080265 0.00000000
|
||
23 0.00000000 -0.08555326 0.00000000 0.00000000 0.01446022
|
||
24 -0.00416154 0.00000000 -0.00080265 -0.00027171 0.00000000
|
||
25 0.00000000 -0.07009584 0.00000000 0.00000000 0.11616110
|
||
26 0.72155722 0.00000000 0.24388867 -0.72046496 0.00000000
|
||
27 0.11741254 0.00000000 -0.32220173 -0.10907033 0.00000000
|
||
28 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
||
29 0.32269020 0.00000000 0.10907033 -0.32220173 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.32312014 0.00000000 0.10977062 -0.32427045 0.00000000
|
||
32 0.26254243 0.00000000 -0.72046496 -0.24388867 0.00000000
|
||
33 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
||
34 0.11756898 0.00000000 -0.32427045 -0.10977062 0.00000000
|
||
35 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
|
||
36 0.00000000 -0.04323730 0.00000000 0.00000000 -0.39392240
|
||
37 0.00000000 -0.12743630 0.00000000 0.00000000 0.18629774
|
||
38 0.00000000 1.16383924 0.00000000 0.00000000 -0.94937692
|
||
39 0.00000000 -0.41052650 0.00000000 0.00000000 -0.95779360
|
||
40 0.40152241 0.00000000 -0.21559751 0.63689082 0.00000000
|
||
41 0.14609606 0.00000000 0.63689082 0.21559751 0.00000000
|
||
42 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
|
||
43 -1.45561627 0.00000000 0.78702483 -2.32492891 0.00000000
|
||
44 -0.52963372 0.00000000 -2.32492891 -0.78702483 0.00000000
|
||
45 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
|
||
46 0.73879634 0.00000000 -0.46222751 1.36545386 0.00000000
|
||
47 0.26881497 0.00000000 1.36545386 0.46222751 0.00000000
|
||
48 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
|
||
49 0.00000000 -0.00445435 0.00000000 0.00000000 -0.01111401
|
||
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -4.50244717 -0.20465276 -1.82884450 0.13905729 0.94323848
|
||
36 -2.20403608 10.22570559 5.10302011 -54.30058967 56.43509860
|
||
37 0.27480918 -2.17731202 -1.29266827 26.30387622 -27.15491862
|
||
38 1.55556896 -6.55225629 -2.82557809 31.81852850 -33.82383367
|
||
39 0.61808073 -2.79792404 -1.15381678 15.37780782 -15.64245919
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.25922041 1.65944328 0.21990497 -0.09952554 0.65388200
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 4.93785827 -8.11380867 1.82343064 0.26684818 -2.41155672
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.18159392 0.45406095 -0.93574596 0.03062838 0.28199795
|
||
49 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.18765888 -0.35733349 -0.05585352 -3.51367435 3.62302873
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.18049599 -0.82414063 -0.54409838 -3.44303506 3.59930891
|
||
55 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.11554374 0.51286442 0.11631424 -3.26523321 3.45798639
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.96996081 1.21841620 1.45437370 -3.23352444 3.86769362
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.13371020 2.06278117 -0.34686987 -0.11177474 0.50511808
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -1.93883207 3.97728409 -1.92748867 -0.12998506 0.94435298
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.26138498 0.72424754 -0.08808978 -0.11690206 0.00000000
|
||
2 0.01944531 0.02916000 -0.11548966 0.33615498 0.00000000
|
||
3 0.05470590 -0.72938600 1.01641317 -2.67221723 0.00000000
|
||
4 0.03774645 1.16690384 -0.18220990 2.41188807 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.40860813
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.12491477
|
||
7 -0.00354430 0.02683472 0.09270983 0.07338533 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.48130373
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.45284638
|
||
10 0.00243548 -0.10409381 -0.34133244 -0.26582999 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.75183398
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.22984165
|
||
13 -0.01752192 0.03508847 0.14247071 0.13156242 0.00000000
|
||
14 -0.00068550 0.00776602 -0.01075746 0.02075979 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00191347
|
||
17 -0.00068550 0.00776602 -0.01075746 0.02075979 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00058496
|
||
19 -0.00120547 0.00803176 -0.00828057 0.02174990 0.00000000
|
||
20 -0.00052270 0.07468168 -0.11303781 0.28465418 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01288077
|
||
23 -0.00052270 0.07468168 -0.11303781 0.28465418 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00393775
|
||
25 -0.00425754 0.07067324 -0.12631428 0.27157225 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.59664420
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.08157127
|
||
28 -0.00118212 0.01871202 0.05723605 0.05037166 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26682740
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.26690484
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.18239890
|
||
33 -0.00118212 0.01871202 0.05723605 0.05037166 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.08159494
|
||
35 -0.00379822 0.03996599 0.13827538 0.10172002 0.00000000
|
||
36 -0.93903947 -0.33364209 -0.09661328 0.14471148 0.00000000
|
||
37 0.01043042 -0.01905124 -0.23926327 -0.11679399 0.00000000
|
||
38 0.01424859 0.15860206 2.36590049 1.13026359 0.00000000
|
||
39 0.00006398 -0.68806474 -1.99592936 -1.62061634 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.50464105
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.15427280
|
||
42 0.00210071 0.01537325 -0.01933228 0.15893355 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.81760700
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.55565698
|
||
45 -0.00445344 -0.07417468 0.06772567 -0.57165281 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -1.00579604
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.30747988
|
||
48 0.01152300 -0.01820813 -0.04079733 0.29757484 0.00000000
|
||
49 -0.00079290 -0.00143103 -0.02153977 -0.00698130 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00181185
|
||
52 -0.00079290 -0.00143103 -0.02153977 -0.00698130 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00055390
|
||
54 -0.00090228 -0.00180029 -0.02061304 -0.00989278 0.00000000
|
||
55 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01163919
|
||
58 -0.00040888 -0.02010401 -0.25102740 -0.11054460 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00355819
|
||
60 -0.00281057 -0.01149128 -0.25106986 -0.09210853 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.73429065
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.10038984
|
||
63 0.00103832 0.01143051 -0.00842635 0.10167079 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.32838476
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.32882228
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.22447852
|
||
68 0.00103832 0.01143051 -0.00842635 0.10167079 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.10052360
|
||
70 0.00301049 0.02517052 -0.03195815 0.22940400 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04323730 0.00000000 0.00000000 0.39392240
|
||
2 0.00000000 0.12743630 0.00000000 0.00000000 -0.18629774
|
||
3 0.00000000 -1.16383924 0.00000000 0.00000000 0.94937692
|
||
4 0.00000000 0.41052650 0.00000000 0.00000000 0.95779360
|
||
5 0.12491477 0.00000000 0.67164680 -0.03166668 0.00000000
|
||
6 0.40860813 0.00000000 0.03166668 0.67164680 0.00000000
|
||
7 0.00000000 0.51594960 0.00000000 0.00000000 0.80940176
|
||
8 -0.45284638 0.00000000 -2.45180339 0.11559716 0.00000000
|
||
9 -1.48130373 0.00000000 -0.11559716 -2.45180339 0.00000000
|
||
10 0.00000000 -1.88525529 0.00000000 0.00000000 -2.99482786
|
||
11 0.22984165 0.00000000 1.43996850 -0.06789136 0.00000000
|
||
12 0.75183398 0.00000000 0.06789136 1.43996850 0.00000000
|
||
13 0.00000000 0.95905031 0.00000000 0.00000000 2.60704484
|
||
14 0.00000000 0.00445435 0.00000000 0.00000000 0.01111401
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00058496 0.00000000 -0.00013252 0.00000625 0.00000000
|
||
17 0.00000000 0.00445435 0.00000000 0.00000000 0.01111401
|
||
18 0.00191347 0.00000000 -0.00000625 -0.00013252 0.00000000
|
||
19 0.00000000 0.01194834 0.00000000 0.00000000 -0.00871257
|
||
20 0.00000000 0.11243937 0.00000000 0.00000000 -0.06712987
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00393775 0.00000000 0.00255098 -0.00012027 0.00000000
|
||
23 0.00000000 0.11243937 0.00000000 0.00000000 -0.06712987
|
||
24 -0.01288077 0.00000000 0.00012027 0.00255098 0.00000000
|
||
25 0.00000000 0.09040777 0.00000000 0.00000000 0.03541453
|
||
26 0.18239890 0.00000000 0.97435554 -0.04593873 0.00000000
|
||
27 0.26682740 0.00000000 0.02054443 0.43574505 0.00000000
|
||
28 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
||
29 0.08157127 0.00000000 0.43574505 -0.02054443 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.08159494 0.00000000 0.43812899 -0.02065682 0.00000000
|
||
32 0.59664420 0.00000000 0.04593873 0.97435554 0.00000000
|
||
33 0.00000000 0.32953459 0.00000000 0.00000000 0.51754229
|
||
34 0.26690484 0.00000000 0.02065682 0.43812899 0.00000000
|
||
35 0.00000000 0.76661123 0.00000000 0.00000000 1.15284024
|
||
36 0.00000000 0.11575225 0.00000000 0.00000000 -0.61940367
|
||
37 0.00000000 0.08187127 0.00000000 0.00000000 0.05980423
|
||
38 0.00000000 -0.87939114 0.00000000 0.00000000 -0.38752524
|
||
39 0.00000000 0.35482597 0.00000000 0.00000000 -1.01565397
|
||
40 0.15427280 0.00000000 -0.52549323 0.02477586 0.00000000
|
||
41 0.50464105 0.00000000 -0.02477586 -0.52549323 0.00000000
|
||
42 0.00000000 -0.54378169 0.00000000 0.00000000 0.71743561
|
||
43 -0.55565698 0.00000000 1.90863707 -0.08998806 0.00000000
|
||
44 -1.81760700 0.00000000 0.08998806 1.90863707 0.00000000
|
||
45 0.00000000 1.97583906 0.00000000 0.00000000 -2.64497461
|
||
46 0.30747988 0.00000000 -1.20376454 0.05675486 0.00000000
|
||
47 1.00579604 0.00000000 -0.05675486 -1.20376454 0.00000000
|
||
48 0.00000000 -1.12572278 0.00000000 0.00000000 2.47762249
|
||
49 0.00000000 0.00386420 0.00000000 0.00000000 -0.01616142
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00055390 0.00000000 -0.00003051 0.00000144 0.00000000
|
||
52 0.00000000 0.00386420 0.00000000 0.00000000 -0.01616142
|
||
53 -0.00181185 0.00000000 -0.00000144 -0.00003051 0.00000000
|
||
54 0.00000000 0.00978516 0.00000000 0.00000000 0.00435685
|
||
55 0.00000000 0.08555326 0.00000000 0.00000000 -0.01446022
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00355819 0.00000000 0.00084645 -0.00003991 0.00000000
|
||
58 0.00000000 0.08555326 0.00000000 0.00000000 -0.01446022
|
||
59 0.01163919 0.00000000 0.00003991 0.00084645 0.00000000
|
||
60 0.00000000 0.07009584 0.00000000 0.00000000 -0.11616110
|
||
61 0.22447852 0.00000000 -0.75978170 0.03582204 0.00000000
|
||
62 0.32838476 0.00000000 -0.01602011 -0.33978470 0.00000000
|
||
63 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
||
64 0.10038984 0.00000000 -0.33978470 0.01602011 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.10052360 0.00000000 -0.34196632 0.01612296 0.00000000
|
||
67 0.73429065 0.00000000 -0.03582204 -0.75978170 0.00000000
|
||
68 0.00000000 -0.34659822 0.00000000 0.00000000 0.45919906
|
||
69 0.32882228 0.00000000 -0.01612296 -0.34196632 0.00000000
|
||
70 0.00000000 -0.80458492 0.00000000 0.00000000 1.01502074
|
||
11 12 13 14 15
|
||
1 1.04565022 -2.67292554 0.32367312 0.00000000 0.00000000
|
||
2 0.30779414 -1.51599838 0.13029693 0.00000000 0.00000000
|
||
3 -1.43824383 7.45118348 -0.71167900 0.00000000 0.00000000
|
||
4 0.01335736 -0.74165797 0.00969130 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.11078099 0.47598618
|
||
6 0.00000000 0.00000000 0.00000000 -0.47598618 1.11078099
|
||
7 -0.03361190 0.19458448 1.37143892 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -4.18853496 -1.79484956
|
||
9 0.00000000 0.00000000 0.00000000 1.79484956 -4.18853496
|
||
10 0.14220056 -0.75794151 -5.25317899 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.74645277 0.31986612
|
||
12 0.00000000 0.00000000 0.00000000 -0.31986612 0.74645277
|
||
13 0.55350347 1.02818074 1.05377960 0.00000000 0.00000000
|
||
14 0.02833480 -0.05020346 -0.00799614 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.03569246 0.01529475
|
||
17 0.02833480 -0.05020346 -0.00799614 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.01529475 0.03569246
|
||
19 0.01347100 -0.06561573 0.01679278 0.00000000 0.00000000
|
||
20 0.26504363 -1.04577744 0.11080360 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.27948654 -0.11976414
|
||
23 0.26504363 -1.04577744 0.11080360 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.11976414 -0.27948654
|
||
25 0.40186425 -0.93913673 -0.04501458 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.64332185 0.70418787
|
||
27 0.00000000 0.00000000 0.00000000 -0.31492239 0.73491588
|
||
28 -0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.73491588 0.31492239
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.73148010 0.31345011
|
||
32 0.00000000 0.00000000 0.00000000 -0.70418787 1.64332185
|
||
33 -0.01734833 0.11520594 0.88727476 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.31345011 0.73148010
|
||
35 -0.06276877 0.28599212 2.07513811 0.00000000 0.00000000
|
||
36 2.61475169 0.88435166 0.26336394 0.00000000 0.00000000
|
||
37 1.40337854 0.70837662 0.08178845 0.00000000 0.00000000
|
||
38 -6.84832003 -3.52077466 -0.50731914 0.00000000 0.00000000
|
||
39 0.59142867 0.50662955 0.06321167 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.44151754 0.61771172
|
||
41 0.00000000 0.00000000 0.00000000 -0.61771172 1.44151754
|
||
42 0.24287249 0.01401612 -1.47301311 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.46549687 -2.34204674
|
||
44 0.00000000 0.00000000 0.00000000 2.34204674 -5.46549687
|
||
45 -0.93820346 -0.05388012 5.66821873 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 1.04696233 0.44863894
|
||
47 0.00000000 0.00000000 0.00000000 -0.44863894 1.04696233
|
||
48 0.71827892 0.90155609 -1.25185310 0.00000000 0.00000000
|
||
49 0.05356861 0.00918736 -0.00757567 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.03612496 -0.01548008
|
||
52 0.05356861 0.00918736 -0.00757567 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.01548008 -0.03612496
|
||
54 0.05868587 0.02951127 0.01387055 0.00000000 0.00000000
|
||
55 0.96036866 0.43818627 0.08081012 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.28399731 0.12169707
|
||
58 0.96036866 0.43818627 0.08081012 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.12169707 0.28399731
|
||
60 0.95490795 0.26646361 -0.05746707 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 2.13045859 0.91293321
|
||
62 0.00000000 0.00000000 0.00000000 -0.40827614 0.95277005
|
||
63 0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.95277005 0.40827614
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.95110319 0.40756187
|
||
67 0.00000000 0.00000000 0.00000000 -0.91293321 2.13045859
|
||
68 0.14568202 0.00595435 -0.95357134 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.40756187 0.95110319
|
||
70 0.36064769 0.01104472 -2.22337709 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 1.04840330 -0.52339889 0.00000000 0.00000000 -1.58113701
|
||
6 -0.52339889 -1.04840330 0.00000000 0.00000000 -0.07131644
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -3.98459229 1.98924517 0.00000000 0.00000000 5.98719455
|
||
9 1.98924517 3.98459229 0.00000000 0.00000000 0.27004959
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.94689042 -0.47272018 0.00000000 0.00000000 -1.09520949
|
||
12 -0.47272018 -0.94689042 0.00000000 0.00000000 -0.04939891
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.08513750 -0.00007541 0.00000000
|
||
15 0.00000000 0.00000000 0.00008708 0.09830832 0.00000000
|
||
16 0.03755491 -0.01874870 0.00000000 0.00000000 0.06531075
|
||
17 0.00000000 0.00000000 -0.08513750 0.00007541 0.00000000
|
||
18 -0.01874870 -0.03755491 0.00000000 0.00000000 0.00294581
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 -0.58995813 0.00052258 0.00000000
|
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|
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|
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|
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|
||
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|
||
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|
||
20 0.43596636 0.00000000 0.00000000 -0.45195449 0.82887782
|
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|
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|
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|
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24 0.00000000 0.70143641 0.14872510 0.00000000 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.25173243 -1.49372943
|
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26 0.00000000 -0.07206520 0.33988313 0.00000000 0.00000000
|
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27 0.00000000 -0.15200036 -0.03222854 0.00000000 0.00000000
|
||
28 0.04583574 0.00000000 0.00000000 0.31278993 1.74328633
|
||
29 0.00000000 -0.03222854 0.15200036 0.00000000 0.00000000
|
||
30 0.00051869 0.00000000 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.04943819 -0.23316672 0.00000000 0.00000000
|
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32 0.00000000 -0.33988313 -0.07206520 0.00000000 0.00000000
|
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33 -0.04583574 0.00000000 0.00000000 0.31278993 1.74328633
|
||
34 0.00000000 0.23316672 0.04943819 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.93013764 2.37880740
|
||
36 0.00000000 0.00000000 0.00000000 -2.20238580 -4.93284389
|
||
37 0.00000000 0.00000000 0.00000000 0.40645645 0.86252484
|
||
38 0.00000000 0.00000000 0.00000000 1.68740397 4.69703059
|
||
39 0.00000000 0.00000000 0.00000000 0.59193621 1.17612926
|
||
40 0.00000000 0.01833386 -0.08646852 0.00000000 0.00000000
|
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41 0.00000000 0.08646852 0.01833386 0.00000000 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 -0.13225697 1.86065981
|
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43 0.00000000 -0.06698808 0.31593781 0.00000000 0.00000000
|
||
44 0.00000000 -0.31593781 -0.06698808 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 1.28642900 -7.03494021
|
||
46 0.00000000 -0.04003661 0.18882581 0.00000000 0.00000000
|
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47 0.00000000 -0.18882581 -0.04003661 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 -0.27963002 -0.72871342
|
||
49 0.65396275 0.00000000 0.00000000 0.49623999 0.51263307
|
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50 0.00740039 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 -0.17848287 0.84178383 0.00000000 0.00000000
|
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52 -0.65396275 0.00000000 0.00000000 0.49623999 0.51263307
|
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53 0.00000000 -0.84178383 -0.17848287 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.83811619 -0.62123357
|
||
55 -0.34835151 0.00000000 0.00000000 -0.50531228 -0.83580029
|
||
56 -0.00394203 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.14279218 -0.67345482 0.00000000 0.00000000
|
||
58 0.34835151 0.00000000 0.00000000 -0.50531228 -0.83580029
|
||
59 0.00000000 0.67345482 0.14279218 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.35257259 1.44496642
|
||
61 0.00000000 0.07488959 -0.35320388 0.00000000 0.00000000
|
||
62 0.00000000 0.15795758 0.03349164 0.00000000 0.00000000
|
||
63 0.05370295 0.00000000 0.00000000 -0.18659178 1.83048044
|
||
64 0.00000000 0.03349164 -0.15795758 0.00000000 0.00000000
|
||
65 0.00060771 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.04820584 0.22735457 0.00000000 0.00000000
|
||
67 0.00000000 0.35320388 0.07488959 0.00000000 0.00000000
|
||
68 -0.05370295 0.00000000 0.00000000 -0.18659178 1.83048044
|
||
69 0.00000000 -0.22735457 -0.04820584 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.77869188 2.58201697
|
||
61 62 63 64 65
|
||
1 -6.42372770 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 1.33952320 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 4.42557858 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 1.69479863 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.48284983 -0.22446007 1.32923063 0.03207852
|
||
6 0.00000000 0.22446007 -0.48284983 -0.03207852 1.32923063
|
||
7 -0.90201164 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 3.42289077 1.59118274 -8.47246432 -0.20446727
|
||
9 0.00000000 -1.59118274 3.42289077 0.20446727 -8.47246432
|
||
10 5.38894150 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.21082221 -0.09800390 0.67882375 0.01638216
|
||
12 0.00000000 0.09800390 -0.21082221 -0.01638216 0.67882375
|
||
13 -0.33584422 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.03230695 -0.01501838 -0.01413998 -0.00034124
|
||
17 0.32728967 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.01501838 -0.03230695 0.00034124 -0.01413998
|
||
19 0.13820854 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00127600 -0.00059317 -0.00633087 -0.00015278
|
||
23 -0.50165822 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00059317 -0.00127600 0.00015278 -0.00633087
|
||
25 -0.28863255 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -1.94083823 -0.90222811 4.72294227 0.11397948
|
||
27 0.00000000 0.40348868 -0.86796924 -0.05097317 2.11216399
|
||
28 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.86796924 -0.40348868 2.11216399 0.05097317
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.89666029 -0.41682615 2.07135759 0.04998839
|
||
32 0.00000000 0.90222811 -1.94083823 -0.11397948 4.72294227
|
||
33 -1.42311625 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.41682615 -0.89666029 -0.04998839 2.07135759
|
||
35 -2.86643461 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 -6.53354082 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 1.38103301 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 4.39941594 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 1.72227188 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -1.12485914 -0.52290785 -0.74498914 -0.01797894
|
||
41 0.00000000 0.52290785 -1.12485914 0.01797894 -0.74498914
|
||
42 0.73099084 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 7.40269513 3.44125521 4.49927742 0.10858174
|
||
44 0.00000000 -3.44125521 7.40269513 -0.10858174 4.49927742
|
||
45 -4.82875361 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.54342028 -0.25261716 -0.40251390 -0.00971393
|
||
47 0.00000000 0.25261716 -0.54342028 0.00971393 -0.40251390
|
||
48 0.41124948 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.01725256 0.00802012 -0.03117199 -0.00075228
|
||
52 0.30752415 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00802012 0.01725256 0.00075228 -0.03117199
|
||
54 0.21240203 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 -0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00191294 -0.00088926 -0.00657121 -0.00015858
|
||
58 -0.47000196 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00088926 -0.00191294 0.00015858 -0.00657121
|
||
60 -0.48524495 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -4.15050739 -1.92942637 -2.48542851 -0.05998122
|
||
62 0.00000000 0.86286570 -1.85616333 0.02682442 -1.11151742
|
||
63 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -1.85616333 -0.86286570 -1.11151742 -0.02682442
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.85667715 -0.86310456 -1.06021115 -0.02558624
|
||
67 0.00000000 1.92942637 -4.15050739 0.05998122 -2.48542851
|
||
68 1.27400610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.86310456 -1.85667715 0.02558624 -1.06021115
|
||
70 2.70623883 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -2.20403608 10.22570559 -5.10302011 -54.30058967 -56.43509861
|
||
2 0.27480918 -2.17731202 1.29266827 26.30387622 27.15491862
|
||
3 1.55556896 -6.55225629 2.82557809 31.81852850 33.82383367
|
||
4 0.61808073 -2.79792404 1.15381678 15.37780782 15.64245920
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.25922041 -1.65944328 0.21990497 0.09952554 0.65388200
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -4.93785827 8.11380867 1.82343064 -0.26684818 -2.41155672
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.18159392 -0.45406095 -0.93574596 -0.03062838 0.28199795
|
||
14 0.18765888 -0.35733349 0.05585352 -3.51367435 -3.62302873
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.18765888 -0.35733349 0.05585352 -3.51367435 -3.62302873
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.18049599 -0.82414063 0.54409838 -3.44303506 -3.59930891
|
||
20 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.11554374 0.51286442 -0.11631424 -3.26523321 -3.45798639
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.96996081 1.21841620 -1.45437370 -3.23352444 -3.86769362
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 1.13371020 -2.06278117 -0.34686987 0.11177474 0.50511808
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 1.93883207 -3.97728409 -1.92748867 0.12998506 0.94435298
|
||
36 9.86773589 3.07691052 4.77415128 -54.82482114 55.92275144
|
||
37 -2.01361343 -0.82867505 -1.22538701 26.55670620 -26.90730737
|
||
38 -6.38771744 -1.84150641 -2.61039938 32.13335450 -33.52406649
|
||
39 -2.70722252 -0.82774319 -1.06577749 15.52300758 -15.49730095
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 2.10399688 -0.28470645 0.24315775 -0.10560190 0.65302295
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -9.67085302 0.39525328 1.64710977 0.28951019 -2.40926360
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.48965738 0.04746012 -0.92191710 0.02786799 0.28231099
|
||
49 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.39089361 -0.01068660 -0.04228795 -3.54749986 3.59006134
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.81383503 -0.24361746 -0.52472362 -3.47671023 3.56701898
|
||
55 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.49313110 0.14988591 0.09730847 -3.29766399 3.42744281
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.54934590 -0.23097574 1.43317404 -3.26955821 3.83739502
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 2.40161783 0.00532400 -0.30161155 -0.11648366 0.50411310
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.50244717 0.20465276 -1.82884450 -0.13905729 0.94323848
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49343058
|
||
2 0.06834257
|
||
3 0.24185743
|
||
4 0.35150491
|
||
5 0.43252267
|
||
6 0.43252267
|
||
7 0.59658597
|
||
8 0.65424632
|
||
9 0.65424632
|
||
10 0.94395322
|
||
11 1.15710180
|
||
12 1.23953058
|
||
13 1.67338361
|
||
14 1.75382273
|
||
15 1.75382273
|
||
16 1.94994309
|
||
17 1.94994309
|
||
18 1.97149064
|
||
19 1.97149064
|
||
20 1.98003485
|
||
21 1.98003485
|
||
22 2.22370649
|
||
23 2.22370649
|
||
24 2.28754409
|
||
25 2.55568935
|
||
26 2.72138203
|
||
27 2.72138203
|
||
28 3.05923411
|
||
29 3.12491583
|
||
30 3.68741640
|
||
31 4.41948866
|
||
32 4.41948866
|
||
33 4.54009371
|
||
34 4.54009371
|
||
35 4.56162030
|
||
36 4.86797074
|
||
37 5.68778715
|
||
38 5.68778715
|
||
39 5.85319878
|
||
40 5.85319878
|
||
41 5.94098936
|
||
42 6.03822009
|
||
43 6.03822009
|
||
44 6.10018365
|
||
45 6.10018365
|
||
46 6.32359477
|
||
47 6.32359477
|
||
48 7.02339033
|
||
49 7.02339033
|
||
50 8.08211246
|
||
51 8.08838272
|
||
52 8.08838272
|
||
53 8.19819810
|
||
54 8.19819810
|
||
55 8.22348720
|
||
56 8.22348720
|
||
57 8.60084053
|
||
58 8.60084053
|
||
59 8.83052298
|
||
60 9.20984289
|
||
61 9.58241960
|
||
62 9.70717261
|
||
63 9.70717261
|
||
64 9.76328474
|
||
65 9.76328474
|
||
66 9.88809692
|
||
67 9.93216058
|
||
68 10.28373766
|
||
69 22.56802664
|
||
70 23.54681830
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49343058
|
||
2 0.06834257
|
||
3 0.24185743
|
||
4 0.35150491
|
||
5 0.43252267
|
||
6 0.43252267
|
||
7 0.59658597
|
||
8 0.65424632
|
||
9 0.65424632
|
||
10 0.94395322
|
||
11 1.15710180
|
||
12 1.23953058
|
||
13 1.67338361
|
||
14 1.75382273
|
||
15 1.75382273
|
||
16 1.94994309
|
||
17 1.94994309
|
||
18 1.97149064
|
||
19 1.97149064
|
||
20 1.98003485
|
||
21 1.98003485
|
||
22 2.22370649
|
||
23 2.22370649
|
||
24 2.28754409
|
||
25 2.55568935
|
||
26 2.72138203
|
||
27 2.72138203
|
||
28 3.05923411
|
||
29 3.12491583
|
||
30 3.68741640
|
||
31 4.41948866
|
||
32 4.41948866
|
||
33 4.54009371
|
||
34 4.54009371
|
||
35 4.56162030
|
||
36 4.86797074
|
||
37 5.68778715
|
||
38 5.68778715
|
||
39 5.85319878
|
||
40 5.85319878
|
||
41 5.94098936
|
||
42 6.03822009
|
||
43 6.03822009
|
||
44 6.10018365
|
||
45 6.10018365
|
||
46 6.32359477
|
||
47 6.32359477
|
||
48 7.02339033
|
||
49 7.02339033
|
||
50 8.08211246
|
||
51 8.08838272
|
||
52 8.08838272
|
||
53 8.19819810
|
||
54 8.19819810
|
||
55 8.22348720
|
||
56 8.22348720
|
||
57 8.60084053
|
||
58 8.60084053
|
||
59 8.83052298
|
||
60 9.20984289
|
||
61 9.58241960
|
||
62 9.70717261
|
||
63 9.70717261
|
||
64 9.76328474
|
||
65 9.76328474
|
||
66 9.88809692
|
||
67 9.93216058
|
||
68 10.28373766
|
||
69 22.56802664
|
||
70 23.54681830
|
||
|
||
Total CPU time for UHF = 4.271 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 16.006 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 | 0.567967 | 15.455168 |
|
||
| 2 | 0.620502 | 16.884730 |
|
||
| 3 | 0.748006 | 20.354282 |
|
||
| 4 | 0.790781 | 21.518241 |
|
||
| 5 | 0.850122 | 23.133003 |
|
||
| 6 | 0.915142 | 24.902291 |
|
||
| 7 | 0.936660 | 25.487808 |
|
||
| 8 | 0.936660 | 25.487808 |
|
||
| 9 | 1.008900 | 27.453573 |
|
||
| 10 | 1.008900 | 27.453573 |
|
||
| 11 | 1.105986 | 30.095415 |
|
||
| 12 | 1.152407 | 31.358585 |
|
||
| 13 | 1.158229 | 31.517007 |
|
||
| 14 | 1.158229 | 31.517007 |
|
||
| 15 | 1.184987 | 32.245137 |
|
||
| 16 | 1.184987 | 32.245137 |
|
||
| 17 | 1.448349 | 39.411585 |
|
||
| 18 | 1.473974 | 40.108870 |
|
||
| 19 | 1.676418 | 45.617653 |
|
||
| 20 | 1.727633 | 47.011294 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.426930 -13.426930| 0.013327 0.013327| 0.947412 0.947412| -13.414304 -13.414304|
|
||
| 2| 1.859696 1.859696| -0.845704 -0.845704| 0.972632 0.972632| 1.037137 1.037137|
|
||
| 3| 6.581276 6.581276| -0.286108 -0.286108| 0.989390 0.989390| 6.298204 6.298204|
|
||
| 4| 9.564936 9.564936| -1.048109 -1.048109| 0.962033 0.962033| 8.556621 8.556621|
|
||
| 5| 11.769541 11.769541| -0.622710 -0.622710| 0.979304 0.979304| 11.159718 11.159718|
|
||
| 6| 11.769541 11.769541| -0.622710 -0.622710| 0.979304 0.979304| 11.159718 11.159718|
|
||
| 7| 16.233931 16.233931| -1.291179 -1.291179| 0.810803 0.810803| 15.187039 15.187039|
|
||
| 8| 17.802949 17.802949| -0.848911 -0.848911| 0.957221 0.957221| 16.990354 16.990354|
|
||
| 9| 17.802949 17.802949| -0.848911 -0.848911| 0.957221 0.957221| 16.990354 16.990354|
|
||
| 10| 25.686275 25.686275| -1.088177 -1.088177| 0.800198 0.800198| 24.815519 24.815519|
|
||
| 11| 31.486344 31.486344| -1.226990 -1.226990| 0.691874 0.691874| 30.637422 30.637422|
|
||
| 12| 33.729345 33.729345| -1.735969 -1.735969| 0.405647 0.405647| 33.025154 33.025154|
|
||
| 13| 45.535087 45.535087| -1.313809 -1.313809| 0.632465 0.632465| 44.704149 44.704149|
|
||
| 14| 47.723947 47.723947| -1.125701 -1.125701| 0.729623 0.729623| 46.902611 46.902611|
|
||
| 15| 47.723947 47.723947| -1.125701 -1.125701| 0.729623 0.729623| 46.902611 46.902611|
|
||
| 16| 53.060654 53.060654| -1.831649 -1.831649| 0.217677 0.217677| 52.661946 52.661946|
|
||
| 17| 53.060654 53.060654| -1.831649 -1.831649| 0.217677 0.217677| 52.661946 52.661946|
|
||
| 18| 53.646993 53.646993| -0.588455 -0.588455| 0.879421 0.879421| 53.129493 53.129493|
|
||
| 19| 53.646993 53.646993| -0.588455 -0.588455| 0.879421 0.879421| 53.129493 53.129493|
|
||
| 20| 53.879493 53.879493| -0.879859 -0.879859| 0.846250 0.846250| 53.134912 53.134912|
|
||
| 21| 53.879493 53.879493| -0.879859 -0.879859| 0.846250 0.846250| 53.134912 53.134912|
|
||
| 22| 60.510136 60.510136| -1.305081 -1.305081| 0.905226 0.905226| 59.328743 59.328743|
|
||
| 23| 60.510136 60.510136| -1.305081 -1.305081| 0.905226 0.905226| 59.328743 59.328743|
|
||
| 24| 62.247245 62.247245| -11.678827 -11.678827| 0.022592 0.022592| 61.983392 61.983392|
|
||
| 25| 69.543850 69.543850| -1.222268 -1.222268| 0.709805 0.709805| 68.676278 68.676278|
|
||
| 26| 74.052577 74.052577| -1.213390 -1.213390| 0.336800 0.336800| 73.643907 73.643907|
|
||
| 27| 74.052577 74.052577| -1.213390 -1.213390| 0.336800 0.336800| 73.643907 73.643907|
|
||
| 28| 83.246000 83.246000| -0.296628 -0.296628| 0.444255 0.444255| 83.114222 83.114222|
|
||
| 29| 85.033291 85.033291| -0.612552 -0.612552| 0.134271 0.134271| 84.951043 84.951043|
|
||
| 30| 100.339711 100.339711| 1.253483 1.253483| 0.069031 0.069031| 100.426241 100.426241|
|
||
| 31| 120.260412 120.260412| -1.029612 -1.029612| 0.762413 0.762413| 119.475422 119.475422|
|
||
| 32| 120.260412 120.260412| -1.029612 -1.029612| 0.762413 0.762413| 119.475422 119.475422|
|
||
| 33| 123.542242 123.542242| -1.399002 -1.399002| 0.716026 0.716026| 122.540521 122.540521|
|
||
| 34| 123.542242 123.542242| -1.399002 -1.399002| 0.716026 0.716026| 122.540521 122.540521|
|
||
| 35| 124.128011 124.128011| -1.094577 -1.094577| 0.483989 0.483989| 123.598248 123.598248|
|
||
| 36| 132.464231 132.464231| -1.334710 -1.334710| 0.586969 0.586969| 131.680798 131.680798|
|
||
| 37| 154.772572 154.772572| -0.130819 -0.130819| 0.758370 0.758370| 154.673362 154.673362|
|
||
| 38| 154.772572 154.772572| -0.130819 -0.130819| 0.758370 0.758370| 154.673362 154.673362|
|
||
| 39| 159.273652 159.273652| -0.923257 -0.923257| 0.898660 0.898660| 158.443957 158.443957|
|
||
| 40| 159.273652 159.273652| -0.923257 -0.923257| 0.898660 0.898660| 158.443957 158.443957|
|
||
| 41| 161.662555 161.662555| -0.730318 -0.730318| 0.596573 0.596573| 161.226866 161.226866|
|
||
| 42| 164.308338 164.308338| -1.310671 -1.310671| 0.936479 0.936479| 163.080922 163.080922|
|
||
| 43| 164.308338 164.308338| -1.310671 -1.310671| 0.936479 0.936479| 163.080922 163.080922|
|
||
| 44| 165.994452 165.994452| -1.452117 -1.452117| 0.926497 0.926497| 164.649070 164.649070|
|
||
| 45| 165.994452 165.994452| -1.452117 -1.452117| 0.926497 0.926497| 164.649070 164.649070|
|
||
| 46| 172.073778 172.073778| -2.666769 -2.666769| 0.680628 0.680628| 170.258702 170.258702|
|
||
| 47| 172.073778 172.073778| -2.666769 -2.666769| 0.680628 0.680628| 170.258702 170.258702|
|
||
| 48| 191.116185 191.116185| -0.711665 -0.711665| 0.556175 0.556175| 190.720375 190.720375|
|
||
| 49| 191.116185 191.116185| -0.711665 -0.711665| 0.556175 0.556175| 190.720375 190.720375|
|
||
| 50| 219.925482 219.925482| -1.114668 -1.114668| 0.542869 0.542869| 219.320363 219.320363|
|
||
| 51| 220.096104 220.096104| -4.308352 -4.308352| 0.178797 0.178797| 219.325785 219.325785|
|
||
| 52| 220.096104 220.096104| -4.308352 -4.308352| 0.178797 0.178797| 219.325785 219.325785|
|
||
| 53| 223.084333 223.084333| -1.209863 -1.209863| 0.254834 0.254834| 222.776019 222.776019|
|
||
| 54| 223.084333 223.084333| -1.209863 -1.209863| 0.254834 0.254834| 222.776019 222.776019|
|
||
| 55| 223.772485 223.772485| -3.211506 -3.211506| 0.726586 0.726586| 221.439048 221.439048|
|
||
| 56| 223.772485 223.772485| -3.211506 -3.211506| 0.726586 0.726586| 221.439048 221.439048|
|
||
| 57| 234.040792 234.040792| -3.771723 -3.771723| 0.331338 0.331338| 232.791075 232.791075|
|
||
| 58| 234.040792 234.040792| -3.771723 -3.771723| 0.331338 0.331338| 232.791075 232.791075|
|
||
| 59| 240.290770 240.290770| -2.189909 -2.189909| 0.510981 0.510981| 239.171768 239.171768|
|
||
| 60| 250.612590 250.612590| -3.154182 -3.154182| 0.752510 0.752510| 248.239036 248.239036|
|
||
| 61| 260.750919 260.750919| -2.715505 -2.715505| 0.419571 0.419571| 259.611572 259.611572|
|
||
| 62| 264.145621 264.145621| -2.363055 -2.363055| 0.856566 0.856566| 262.121508 262.121508|
|
||
| 63| 264.145621 264.145621| -2.363055 -2.363055| 0.856566 0.856566| 262.121508 262.121508|
|
||
| 64| 265.672510 265.672510| -2.321141 -2.321141| 0.475473 0.475473| 264.568870 264.568870|
|
||
| 65| 265.672510 265.672510| -2.321141 -2.321141| 0.475473 0.475473| 264.568870 264.568870|
|
||
| 66| 269.068822 269.068822| -2.500903 -2.500903| 0.628361 0.628361| 267.497353 267.497353|
|
||
| 67| 270.267855 270.267855| -2.625757 -2.625757| 0.508380 0.508380| 268.932972 268.932972|
|
||
| 68| 279.834755 279.834755| -2.671558 -2.671558| 0.289451 0.289451| 279.061470 279.061470|
|
||
| 69| 614.107285 614.107285| -1.082183 -1.082183| 0.966954 0.966954| 613.060863 613.060863|
|
||
| 70| 640.741562 640.741562| 4.393374 4.393374| 0.236877 0.236877| 641.782251 641.782251|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.414304 eV
|
||
UG0W0 LUMO energy: 1.037137 eV
|
||
UG0W0 HOMO-LUMO gap : 14.451440 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.062966 au
|
||
RPA@UG0W0 correlation energy: -0.039945 au
|
||
GM@UG0W0 total energy : -1.097127 au
|
||
GM@UG0W0 correlation energy: -0.074107 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.211422 | 5.753084 |
|
||
| 2 | 0.304975 | 8.298790 |
|
||
| 3 | 0.452015 | 12.299942 |
|
||
| 4 | 0.496563 | 13.512163 |
|
||
| 5 | 0.541553 | 14.736410 |
|
||
| 6 | 0.541553 | 14.736410 |
|
||
| 7 | 0.545182 | 14.835157 |
|
||
| 8 | 0.585185 | 15.923683 |
|
||
| 9 | 0.623988 | 16.979570 |
|
||
| 10 | 0.623988 | 16.979570 |
|
||
| 11 | 0.709755 | 19.313416 |
|
||
| 12 | 0.762514 | 20.749072 |
|
||
| 13 | 0.796993 | 21.687292 |
|
||
| 14 | 0.796993 | 21.687292 |
|
||
| 15 | 0.827383 | 22.514230 |
|
||
| 16 | 0.827383 | 22.514230 |
|
||
| 17 | 1.089817 | 29.655442 |
|
||
| 18 | 1.116466 | 30.380596 |
|
||
| 19 | 1.257592 | 34.220829 |
|
||
| 20 | 1.290394 | 35.113419 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 1.530384 2.342074 0.476183
|
||
3 -0.000000 -0.000000 0.231562 0.053621 0.016158
|
||
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 0.000000 0.000000 -0.268112 0.071884 0.028044
|
||
9 -0.022648 -1.338652 -0.000000 1.792501 0.745666
|
||
10 -1.338652 0.022648 -0.000000 1.792501 0.745666
|
||
11 0.000000 -0.000000 -0.554969 0.307991 0.145732
|
||
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 0.130035 -0.179877 0.000000 0.049265 0.026176
|
||
14 -0.179877 -0.130035 0.000000 0.049265 0.026176
|
||
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 -0.138168 0.019090 0.014209
|
||
19 -0.000000 0.000000 0.069178 0.004786 0.004012
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.753084 eV f = 0.0000 <S**2> = 0.8614
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.681212
|
||
1A -> 4A = 0.186041
|
||
1B -> 2B = 0.681212
|
||
1B -> 4B = -0.186041
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.298790 eV f = 0.4762 <S**2> = 0.0757
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.692542
|
||
1A -> 3A = 0.125893
|
||
1B -> 2B = 0.692542
|
||
1B -> 3B = 0.125893
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.299942 eV f = 0.0162 <S**2> = 1.5876
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.135460
|
||
1A -> 3A = 0.683471
|
||
1B -> 2B = -0.135460
|
||
1B -> 3B = 0.683471
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.512163 eV f = 0.0000 <S**2> = 0.9133
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.671319
|
||
1A -> 4A = 0.205276
|
||
1B -> 3B = -0.671319
|
||
1B -> 4B = -0.205276
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.736410 eV f = 0.0000 <S**2> = 1.6085
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.667764
|
||
1A -> 6A = -0.225153
|
||
1B -> 5B = 0.581637
|
||
1B -> 6B = 0.397871
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.736410 eV f = 0.0000 <S**2> = 1.6085
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.225153
|
||
1A -> 6A = -0.667764
|
||
1B -> 5B = 0.397871
|
||
1B -> 6B = -0.581637
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.835157 eV f = 0.0000 <S**2> = 1.0692
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.172942
|
||
1A -> 3A = -0.220169
|
||
1A -> 4A = 0.646848
|
||
1B -> 2B = -0.172942
|
||
1B -> 3B = 0.220169
|
||
1B -> 4B = -0.646848
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.923683 eV f = 0.0280 <S**2> = 0.3616
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.106447
|
||
1A -> 4A = 0.696944
|
||
1B -> 3B = 0.106447
|
||
1B -> 4B = 0.696944
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.979570 eV f = 0.7457 <S**2> = 0.4143
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.656095
|
||
1A -> 6A = -0.251371
|
||
1B -> 5B = 0.194011
|
||
1B -> 6B = 0.675284
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.979570 eV f = 0.7457 <S**2> = 0.4143
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.251371
|
||
1A -> 6A = -0.656095
|
||
1B -> 5B = -0.675284
|
||
1B -> 6B = 0.194011
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.313416 eV f = 0.1457 <S**2> = 1.6134
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.700045
|
||
1B -> 7B = -0.700045
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 20.749072 eV f = 0.0000 <S**2> = 0.3714
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.704125
|
||
1B -> 7B = 0.704125
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.687292 eV f = 0.0262 <S**2> = 1.5847
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.670661
|
||
1A -> 9A = -0.207114
|
||
1B -> 8B = 0.383975
|
||
1B -> 9B = -0.587576
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.687292 eV f = 0.0262 <S**2> = 1.5847
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.207114
|
||
1A -> 9A = 0.670661
|
||
1B -> 8B = -0.587576
|
||
1B -> 9B = -0.383975
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.514230 eV f = 0.0000 <S**2> = 0.3919
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.289248
|
||
1A -> 9A = 0.643158
|
||
1B -> 8B = 0.697975
|
||
1B -> 9B = -0.100735
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.514230 eV f = 0.0000 <S**2> = 0.3919
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.643158
|
||
1A -> 9A = -0.289248
|
||
1B -> 8B = -0.100735
|
||
1B -> 9B = -0.697975
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 29.655442 eV f = 0.0000 <S**2> = 1.6214
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.701621
|
||
1B -> 10B = -0.701621
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 30.380596 eV f = 0.0142 <S**2> = 0.3831
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.703338
|
||
1B -> 10B = 0.703338
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.220829 eV f = 0.0040 <S**2> = 1.4434
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.702776
|
||
1B -> 11B = -0.702776
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.113419 eV f = 0.0000 <S**2> = 0.9372
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.677883
|
||
1A -> 12A = 0.195372
|
||
1B -> 11B = 0.677883
|
||
1B -> 12B = 0.195372
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.228021
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0230202442
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.539 seconds
|
||
|
||
Total CPU time for QuAcK = 22.072 seconds
|
||
|