2787 lines
197 KiB
Plaintext
2787 lines
197 KiB
Plaintext
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210 significant shell pairs computed in 0.000091 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.570763 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 2.3621576568
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------------------
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Nuclear repulsion energy = 0.4233417685
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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 = 1.166 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 | -1.0120304835 | -0.6119092088 | 1.000000 |
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| 2 | -1.0516120717 | -0.5454336114 | 0.013721 |
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| 3 | -1.0533551260 | -0.5315482773 | 0.003319 |
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| 4 | -1.0534488694 | -0.5286514659 | 0.001157 |
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| 5 | -1.0534584823 | -0.5281212884 | 0.000812 |
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| 6 | -1.0534631140 | -0.5281221953 | 0.000755 |
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| 7 | -1.0534673549 | -0.5282477585 | 0.000740 |
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| 8 | -1.0534714919 | -0.5284037851 | 0.000736 |
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| 9 | -1.0534755403 | -0.5285674556 | 0.000729 |
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| 10 | -1.0534794973 | -0.5287329645 | 0.000721 |
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| 11 | -1.0534833593 | -0.5288987051 | 0.000712 |
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| 12 | -1.0534871232 | -0.5290641368 | 0.000703 |
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| 13 | -1.0534907860 | -0.5292289972 | 0.000693 |
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| 14 | -1.0534943451 | -0.5293930997 | 0.000683 |
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| 15 | -1.0534977984 | -0.5295562807 | 0.000672 |
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| 16 | -1.0535011443 | -0.5297183858 | 0.000662 |
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| 17 | -1.0535043813 | -0.5298792661 | 0.000650 |
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| 18 | -1.0535075085 | -0.5300387781 | 0.000639 |
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| 19 | -1.0535105253 | -0.5301967836 | 0.000627 |
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| 20 | -1.0535134316 | -0.5303531501 | 0.000616 |
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| 21 | -1.0535162274 | -0.5305077509 | 0.000604 |
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| 22 | -1.0535189134 | -0.5306604658 | 0.000591 |
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| 23 | -1.0535214902 | -0.5308111814 | 0.000579 |
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| 24 | -1.0535239590 | -0.5309597910 | 0.000567 |
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| 25 | -1.0535263213 | -0.5311061951 | 0.000554 |
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| 26 | -1.0535285785 | -0.5312503014 | 0.000541 |
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| 27 | -1.0535307328 | -0.5313920250 | 0.000529 |
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| 28 | -1.0535327860 | -0.5315312885 | 0.000516 |
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| 29 | -1.0535347407 | -0.5316680221 | 0.000503 |
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| 30 | -1.0535365992 | -0.5318021631 | 0.000491 |
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| 31 | -1.0535383641 | -0.5319336565 | 0.000478 |
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| 32 | -1.0535400382 | -0.5320624544 | 0.000465 |
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| 33 | -1.0535416244 | -0.5321885162 | 0.000453 |
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| 34 | -1.0535431256 | -0.5323118084 | 0.000440 |
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| 35 | -1.0535445448 | -0.5324323040 | 0.000428 |
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| 36 | -1.0535458850 | -0.5325499828 | 0.000416 |
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| 37 | -1.0535471493 | -0.5326648310 | 0.000404 |
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| 38 | -1.0535483407 | -0.5327768409 | 0.000392 |
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| 39 | -1.0535494625 | -0.5328860106 | 0.000380 |
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| 40 | -1.0535505175 | -0.5329923436 | 0.000369 |
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| 41 | -1.0535515089 | -0.5330958489 | 0.000357 |
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| 42 | -1.0535524396 | -0.5331965403 | 0.000346 |
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| 43 | -1.0535533125 | -0.5332944363 | 0.000335 |
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| 44 | -1.0535541306 | -0.5333895598 | 0.000324 |
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| 45 | -1.0535548966 | -0.5334819376 | 0.000314 |
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| 46 | -1.0535556132 | -0.5335716002 | 0.000303 |
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| 47 | -1.0535562831 | -0.5336585816 | 0.000293 |
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| 48 | -1.0535569089 | -0.5337429189 | 0.000283 |
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| 49 | -1.0535574930 | -0.5338246520 | 0.000274 |
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| 50 | -1.0535580379 | -0.5339038233 | 0.000264 |
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| 51 | -1.0535585457 | -0.5339804774 | 0.000255 |
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| 52 | -1.0535590187 | -0.5340546610 | 0.000246 |
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| 53 | -1.0535594589 | -0.5341264225 | 0.000238 |
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| 54 | -1.0535598685 | -0.5341958117 | 0.000229 |
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| 55 | -1.0535602492 | -0.5342628798 | 0.000221 |
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| 56 | -1.0535606030 | -0.5343276790 | 0.000213 |
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| 57 | -1.0535609314 | -0.5343902621 | 0.000205 |
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| 58 | -1.0535612363 | -0.5344506829 | 0.000197 |
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| 59 | -1.0535615190 | -0.5345089954 | 0.000190 |
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| 60 | -1.0535617812 | -0.5345652540 | 0.000183 |
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| 61 | -1.0535620241 | -0.5346195130 | 0.000176 |
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| 62 | -1.0535622490 | -0.5346718270 | 0.000170 |
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| 63 | -1.0535624573 | -0.5347222502 | 0.000163 |
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| 64 | -1.0535626499 | -0.5347708367 | 0.000157 |
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| 65 | -1.0535628282 | -0.5348176399 | 0.000151 |
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| 66 | -1.0535629929 | -0.5348627131 | 0.000145 |
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| 67 | -1.0535631452 | -0.5349061086 | 0.000139 |
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| 68 | -1.0535632859 | -0.5349478784 | 0.000134 |
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| 69 | -1.0535634158 | -0.5349880736 | 0.000129 |
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| 70 | -1.0535635357 | -0.5350267443 | 0.000124 |
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| 71 | -1.0535636464 | -0.5350639400 | 0.000119 |
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| 72 | -1.0535637485 | -0.5350997093 | 0.000114 |
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| 73 | -1.0535638426 | -0.5351340995 | 0.000110 |
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| 74 | -1.0535639294 | -0.5351671572 | 0.000105 |
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| 75 | -1.0535640094 | -0.5351989279 | 0.000101 |
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| 76 | -1.0535640831 | -0.5352294560 | 0.000097 |
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| 77 | -1.0535641510 | -0.5352587849 | 0.000093 |
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| 78 | -1.0535642136 | -0.5352869570 | 0.000089 |
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| 79 | -1.0535642711 | -0.5353140132 | 0.000086 |
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| 80 | -1.0535643241 | -0.5353399938 | 0.000082 |
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| 81 | -1.0535643729 | -0.5353649377 | 0.000079 |
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| 82 | -1.0535644177 | -0.5353888828 | 0.000076 |
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| 83 | -1.0535644590 | -0.5354118659 | 0.000072 |
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| 84 | -1.0535644970 | -0.5354339226 | 0.000070 |
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|
| 85 | -1.0535645319 | -0.5354550876 | 0.000067 |
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|
| 86 | -1.0535645639 | -0.5354753945 | 0.000064 |
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|
|
| 87 | -1.0535645934 | -0.5354948756 | 0.000061 |
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|
| 88 | -1.0535646205 | -0.5355135624 | 0.000059 |
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|
| 89 | -1.0535646454 | -0.5355314854 | 0.000056 |
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| 90 | -1.0535646683 | -0.5355486741 | 0.000054 |
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|
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| 91 | -1.0535646893 | -0.5355651567 | 0.000052 |
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|
|
| 92 | -1.0535647086 | -0.5355809609 | 0.000050 |
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|
|
| 93 | -1.0535647263 | -0.5355961130 | 0.000047 |
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|
|
| 94 | -1.0535647426 | -0.5356106389 | 0.000045 |
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|
|
| 95 | -1.0535647575 | -0.5356245631 | 0.000044 |
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|
|
| 96 | -1.0535647712 | -0.5356379095 | 0.000042 |
|
||
|
|
| 97 | -1.0535647838 | -0.5356507010 | 0.000040 |
|
||
|
|
| 98 | -1.0535647954 | -0.5356629599 | 0.000038 |
|
||
|
|
| 99 | -1.0535648060 | -0.5356747075 | 0.000037 |
|
||
|
|
| 100 | -1.0535648157 | -0.5356859643 | 0.000035 |
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||
|
|
| 101 | -1.0535648246 | -0.5356967501 | 0.000034 |
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||
|
|
| 102 | -1.0535648328 | -0.5357070839 | 0.000032 |
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||
|
|
| 103 | -1.0535648403 | -0.5357169842 | 0.000031 |
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|
|
| 104 | -1.0535648472 | -0.5357264685 | 0.000030 |
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|
|
| 105 | -1.0535648535 | -0.5357355539 | 0.000028 |
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|
|
| 106 | -1.0535648593 | -0.5357442566 | 0.000027 |
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|
|
| 107 | -1.0535648646 | -0.5357525923 | 0.000026 |
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|
|
| 108 | -1.0535648694 | -0.5357605762 | 0.000025 |
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|
|
| 109 | -1.0535648739 | -0.5357682227 | 0.000024 |
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|
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| 110 | -1.0535648780 | -0.5357755457 | 0.000023 |
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|
|
| 111 | -1.0535648817 | -0.5357825587 | 0.000022 |
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|
|
| 112 | -1.0535648852 | -0.5357892745 | 0.000021 |
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| 113 | -1.0535648883 | -0.5357957054 | 0.000020 |
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|
|
| 114 | -1.0535648912 | -0.5358018633 | 0.000019 |
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|
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| 115 | -1.0535648939 | -0.5358077595 | 0.000018 |
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| 116 | -1.0535648963 | -0.5358134051 | 0.000018 |
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| 117 | -1.0535648985 | -0.5358188104 | 0.000017 |
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| 118 | -1.0535649005 | -0.5358239855 | 0.000016 |
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| 119 | -1.0535649024 | -0.5358289402 | 0.000015 |
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| 120 | -1.0535649041 | -0.5358336835 | 0.000015 |
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| 121 | -1.0535649057 | -0.5358382245 | 0.000014 |
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| 122 | -1.0535649071 | -0.5358425716 | 0.000014 |
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| 123 | -1.0535649084 | -0.5358467331 | 0.000013 |
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| 124 | -1.0535649096 | -0.5358507167 | 0.000012 |
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| 125 | -1.0535649107 | -0.5358545299 | 0.000012 |
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| 126 | -1.0535649118 | -0.5358581800 | 0.000011 |
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|
|
| 127 | -1.0535649127 | -0.5358616739 | 0.000011 |
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|
|
| 128 | -1.0535649135 | -0.5358650181 | 0.000010 |
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| 129 | -1.0535649143 | -0.5358682191 | 0.000010 |
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| 130 | -1.0535649150 | -0.5358712829 | 0.000010 |
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| 131 | -1.0535649157 | -0.5358742153 | 0.000009 |
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| 132 | -1.0535649163 | -0.5358770220 | 0.000009 |
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| 133 | -1.0535649168 | -0.5358797082 | 0.000008 |
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|
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| 134 | -1.0535649173 | -0.5358822791 | 0.000008 |
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| 135 | -1.0535649178 | -0.5358847397 | 0.000008 |
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| 136 | -1.0535649182 | -0.5358870945 | 0.000007 |
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| 137 | -1.0535649186 | -0.5358893482 | 0.000007 |
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|
|
| 138 | -1.0535649189 | -0.5358915051 | 0.000007 |
|
||
|
|
| 139 | -1.0535649193 | -0.5358935692 | 0.000006 |
|
||
|
|
| 140 | -1.0535649195 | -0.5358955445 | 0.000006 |
|
||
|
|
| 141 | -1.0535649198 | -0.5358974349 | 0.000006 |
|
||
|
|
| 142 | -1.0535649201 | -0.5358992440 | 0.000006 |
|
||
|
|
| 143 | -1.0535649203 | -0.5359009752 | 0.000005 |
|
||
|
|
| 144 | -1.0535649205 | -0.5359026319 | 0.000005 |
|
||
|
|
| 145 | -1.0535649207 | -0.5359042173 | 0.000005 |
|
||
|
|
| 146 | -1.0535649209 | -0.5359057344 | 0.000005 |
|
||
|
|
| 147 | -1.0535649210 | -0.5359071862 | 0.000005 |
|
||
|
|
| 148 | -1.0535649212 | -0.5359085754 | 0.000004 |
|
||
|
|
| 149 | -1.0535649213 | -0.5359099048 | 0.000004 |
|
||
|
|
| 150 | -1.0535649214 | -0.5359111769 | 0.000004 |
|
||
|
|
| 151 | -1.0535649215 | -0.5359123942 | 0.000004 |
|
||
|
|
| 152 | -1.0535649216 | -0.5359135590 | 0.000004 |
|
||
|
|
| 153 | -1.0535649217 | -0.5359146736 | 0.000003 |
|
||
|
|
| 154 | -1.0535649218 | -0.5359157401 | 0.000003 |
|
||
|
|
| 155 | -1.0535649219 | -0.5359167607 | 0.000003 |
|
||
|
|
| 156 | -1.0535649220 | -0.5359177372 | 0.000003 |
|
||
|
|
| 157 | -1.0535649220 | -0.5359186716 | 0.000003 |
|
||
|
|
| 158 | -1.0535649221 | -0.5359195657 | 0.000003 |
|
||
|
|
| 159 | -1.0535649222 | -0.5359204212 | 0.000003 |
|
||
|
|
| 160 | -1.0535649222 | -0.5359212398 | 0.000003 |
|
||
|
|
| 161 | -1.0535649222 | -0.5359220231 | 0.000002 |
|
||
|
|
| 162 | -1.0535649223 | -0.5359227725 | 0.000002 |
|
||
|
|
| 163 | -1.0535649223 | -0.5359234897 | 0.000002 |
|
||
|
|
| 164 | -1.0535649224 | -0.5359241758 | 0.000002 |
|
||
|
|
| 165 | -1.0535649224 | -0.5359248324 | 0.000002 |
|
||
|
|
| 166 | -1.0535649224 | -0.5359254606 | 0.000002 |
|
||
|
|
| 167 | -1.0535649225 | -0.5359260616 | 0.000002 |
|
||
|
|
| 168 | -1.0535649225 | -0.5359266367 | 0.000002 |
|
||
|
|
| 169 | -1.0535649225 | -0.5359271870 | 0.000002 |
|
||
|
|
| 170 | -1.0535649225 | -0.5359277135 | 0.000002 |
|
||
|
|
| 171 | -1.0535649225 | -0.5359282173 | 0.000002 |
|
||
|
|
| 172 | -1.0535649226 | -0.5359286993 | 0.000001 |
|
||
|
|
| 173 | -1.0535649226 | -0.5359291605 | 0.000001 |
|
||
|
|
| 174 | -1.0535649226 | -0.5359296018 | 0.000001 |
|
||
|
|
| 175 | -1.0535649226 | -0.5359300240 | 0.000001 |
|
||
|
|
| 176 | -1.0535649226 | -0.5359304280 | 0.000001 |
|
||
|
|
| 177 | -1.0535649226 | -0.5359308145 | 0.000001 |
|
||
|
|
| 178 | -1.0535649226 | -0.5359311843 | 0.000001 |
|
||
|
|
| 179 | -1.0535649226 | -0.5359315381 | 0.000001 |
|
||
|
|
| 180 | -1.0535649227 | -0.5359318767 | 0.000001 |
|
||
|
|
| 181 | -1.0535649227 | -0.5359322006 | 0.000001 |
|
||
|
|
| 182 | -1.0535649227 | -0.5359325105 | 0.000001 |
|
||
|
|
| 183 | -1.0535649227 | -0.5359328070 | 0.000001 |
|
||
|
|
| 184 | -1.0535649227 | -0.5359330907 | 0.000001 |
|
||
|
|
| 185 | -1.0535649227 | -0.5359333622 | 0.000001 |
|
||
|
|
| 186 | -1.0535649227 | -0.5359336219 | 0.000001 |
|
||
|
|
| 187 | -1.0535649227 | -0.5359338704 | 0.000001 |
|
||
|
|
| 188 | -1.0535649227 | -0.5359341081 | 0.000001 |
|
||
|
|
| 189 | -1.0535649227 | -0.5359343356 | 0.000001 |
|
||
|
|
| 190 | -1.0535649227 | -0.5359345532 | 0.000001 |
|
||
|
|
| 191 | -1.0535649227 | -0.5359347614 | 0.000001 |
|
||
|
|
| 192 | -1.0535649227 | -0.5359349607 | 0.000001 |
|
||
|
|
| 193 | -1.0535649227 | -0.5359351513 | 0.000001 |
|
||
|
|
| 194 | -1.0535649227 | -0.5359353336 | 0.000001 |
|
||
|
|
| 195 | -1.0535649227 | -0.5359355081 | 0.000001 |
|
||
|
|
| 196 | -1.0535649227 | -0.5359356751 | 0.000001 |
|
||
|
|
| 197 | -1.0535649227 | -0.5359358348 | 0.000000 |
|
||
|
|
| 198 | -1.0535649227 | -0.5359359876 | 0.000000 |
|
||
|
|
| 199 | -1.0535649227 | -0.5359361338 | 0.000000 |
|
||
|
|
| 200 | -1.0535649227 | -0.5359362737 | 0.000000 |
|
||
|
|
| 201 | -1.0535649227 | -0.5359364076 | 0.000000 |
|
||
|
|
| 202 | -1.0535649227 | -0.5359365356 | 0.000000 |
|
||
|
|
| 203 | -1.0535649227 | -0.5359366581 | 0.000000 |
|
||
|
|
| 204 | -1.0535649227 | -0.5359367754 | 0.000000 |
|
||
|
|
| 205 | -1.0535649227 | -0.5359368875 | 0.000000 |
|
||
|
|
| 206 | -1.0535649227 | -0.5359369948 | 0.000000 |
|
||
|
|
| 207 | -1.0535649227 | -0.5359370975 | 0.000000 |
|
||
|
|
| 208 | -1.0535649227 | -0.5359371957 | 0.000000 |
|
||
|
|
| 209 | -1.0535649227 | -0.5359372897 | 0.000000 |
|
||
|
|
| 210 | -1.0535649227 | -0.5359373796 | 0.000000 |
|
||
|
|
| 211 | -1.0535649227 | -0.5359374656 | 0.000000 |
|
||
|
|
| 212 | -1.0535649227 | -0.5359375479 | 0.000000 |
|
||
|
|
| 213 | -1.0535649227 | -0.5359376267 | 0.000000 |
|
||
|
|
| 214 | -1.0535649227 | -0.5359377020 | 0.000000 |
|
||
|
|
| 215 | -1.0535649227 | -0.5359377741 | 0.000000 |
|
||
|
|
| 216 | -1.0535649227 | -0.5359378430 | 0.000000 |
|
||
|
|
| 217 | -1.0535649227 | -0.5359379090 | 0.000000 |
|
||
|
|
| 218 | -1.0535649227 | -0.5359379722 | 0.000000 |
|
||
|
|
| 219 | -1.0535649227 | -0.5359380326 | 0.000000 |
|
||
|
|
| 220 | -1.0535649227 | -0.5359380903 | 0.000000 |
|
||
|
|
| 221 | -1.0535649227 | -0.5359381456 | 0.000000 |
|
||
|
|
| 222 | -1.0535649227 | -0.5359381985 | 0.000000 |
|
||
|
|
| 223 | -1.0535649227 | -0.5359382491 | 0.000000 |
|
||
|
|
| 224 | -1.0535649227 | -0.5359382975 | 0.000000 |
|
||
|
|
| 225 | -1.0535649227 | -0.5359383439 | 0.000000 |
|
||
|
|
| 226 | -1.0535649227 | -0.5359383882 | 0.000000 |
|
||
|
|
| 227 | -1.0535649227 | -0.5359384306 | 0.000000 |
|
||
|
|
| 228 | -1.0535649227 | -0.5359384712 | 0.000000 |
|
||
|
|
| 229 | -1.0535649227 | -0.5359385100 | 0.000000 |
|
||
|
|
| 230 | -1.0535649227 | -0.5359385471 | 0.000000 |
|
||
|
|
| 231 | -1.0535649227 | -0.5359385826 | 0.000000 |
|
||
|
|
| 232 | -1.0535649227 | -0.5359386166 | 0.000000 |
|
||
|
|
| 233 | -1.0535649227 | -0.5359386492 | 0.000000 |
|
||
|
|
| 234 | -1.0535649227 | -0.5359386803 | 0.000000 |
|
||
|
|
----------------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------
|
||
|
|
Summary
|
||
|
|
-------------------------------------------------
|
||
|
|
One-electron energy: -1.9832083081 au
|
||
|
|
One-electron a energy: -0.9916041541 au
|
||
|
|
One-electron b energy: -0.9916041541 au
|
||
|
|
Kinetic energy: 0.8284485259 au
|
||
|
|
Kinetic a energy: 0.4142242630 au
|
||
|
|
Kinetic b energy: 0.4142242630 au
|
||
|
|
Potential energy: -2.8116568341 au
|
||
|
|
Potential a energy: -1.4058284170 au
|
||
|
|
Potential b energy: -1.4058284170 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Two-electron energy: 0.5063016168 au
|
||
|
|
Two-electron aa energy: -0.0000000000 au
|
||
|
|
Two-electron ab energy: 0.5063016168 au
|
||
|
|
Two-electron bb energy: -0.0000000000 au
|
||
|
|
Hartree energy: 1.0422402971 au
|
||
|
|
Hartree aa energy: 0.2679693401 au
|
||
|
|
Hartree ab energy: 0.5063016168 au
|
||
|
|
Hartree bb energy: 0.2679693401 au
|
||
|
|
Exchange energy: -0.5359386803 au
|
||
|
|
Exchange a energy: -0.2679693401 au
|
||
|
|
Exchange b energy: -0.2679693401 au
|
||
|
|
-------------------------------------------------
|
||
|
|
Electronic energy: -1.4769066913 au
|
||
|
|
Nuclear repulsion: 0.4233417685 au
|
||
|
|
UHF energy: -1.0535649227 au
|
||
|
|
-------------------------------------------------
|
||
|
|
UHF HOMO a energy: -13.205754 eV
|
||
|
|
UHF LUMO a energy: 2.018664 eV
|
||
|
|
UHF HOMOa-LUMOa gap: 15.224418 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
UHF HOMO b energy: -13.205754 eV
|
||
|
|
UHF LUMO b energy: 2.018664 eV
|
||
|
|
UHF HOMOb-LUMOb gap : 15.224418 eV
|
||
|
|
-------------------------------------------------
|
||
|
|
S (exact) : 1.000000
|
||
|
|
S : 1.181110
|
||
|
|
<S**2> (exact) : 0.000000
|
||
|
|
<S**2> : 0.098755
|
||
|
|
-------------------------------------------------
|
||
|
|
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 0.79049331 -0.47655868 0.09849478 -0.18661373 0.00000000
|
||
|
|
2 -0.02076941 -0.03255997 0.21848897 0.20135887 0.00000000
|
||
|
|
3 -0.04251478 0.36525439 -1.98483692 -1.74274087 0.00000000
|
||
|
|
4 -0.01590046 -1.14078451 1.49209551 2.28840713 0.00000000
|
||
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49166637
|
||
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02251596
|
||
|
|
7 0.00519331 -0.02210496 -0.02633900 0.15056909 0.00000000
|
||
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.77074704
|
||
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.08109171
|
||
|
|
10 -0.00745571 0.10348024 0.08346125 -0.54362596 0.00000000
|
||
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.94204364
|
||
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04314107
|
||
|
|
13 0.02372783 -0.00258251 -0.03284993 0.34404836 0.00000000
|
||
|
|
14 0.00093997 -0.00345282 0.01850959 0.01144558 0.00000000
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00434151
|
||
|
|
17 0.00093997 -0.00345282 0.01850959 0.01144558 0.00000000
|
||
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019882
|
||
|
|
19 0.00152367 -0.00310186 0.01667856 0.01111524 0.00000000
|
||
|
|
20 0.00001859 -0.04044294 0.22325049 0.17050900 0.00000000
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01257725
|
||
|
|
23 0.00001859 -0.04044294 0.22325049 0.17050900 0.00000000
|
||
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00057598
|
||
|
|
25 0.00451861 -0.04196256 0.21168809 0.19234019 0.00000000
|
||
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.71358731
|
||
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01461444
|
||
|
|
28 0.00238916 -0.01590448 -0.01284656 0.09531356 0.00000000
|
||
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.31912595
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.32564556
|
||
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03267887
|
||
|
|
33 0.00238916 -0.01590448 -0.01284656 0.09531356 0.00000000
|
||
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01491300
|
||
|
|
35 0.00620423 -0.03997331 -0.03847068 0.23056361 0.00000000
|
||
|
|
36 0.52793825 0.63125234 0.10600409 0.18817034 0.00000000
|
||
|
|
37 -0.02781907 0.03501395 0.17987269 -0.28366132 0.00000000
|
||
|
|
38 -0.07056650 -0.58244929 -1.54744602 2.25030485 0.00000000
|
||
|
|
39 -0.04482970 1.31162166 0.79265205 -2.54483549 0.00000000
|
||
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45534353
|
||
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.02085255
|
||
|
|
42 -0.00643959 -0.02968854 0.05326623 0.12496592 0.00000000
|
||
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 1.64418314
|
||
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.07529569
|
||
|
|
45 0.00693509 0.12486517 -0.18512430 -0.45849962 0.00000000
|
||
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.83769527
|
||
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.03836242
|
||
|
|
48 -0.02696677 -0.03239298 0.07948153 0.29074961 0.00000000
|
||
|
|
49 0.00099746 0.00585037 0.01517670 -0.01590161 0.00000000
|
||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00464345
|
||
|
|
52 0.00099746 0.00585037 0.01517670 -0.01590161 0.00000000
|
||
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00021265
|
||
|
|
54 0.00181152 0.00560744 0.01336145 -0.01479878 0.00000000
|
||
|
|
55 0.00006511 0.06131994 0.18011916 -0.23281321 0.00000000
|
||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01359658
|
||
|
|
58 0.00006511 0.06131994 0.18011916 -0.23281321 0.00000000
|
||
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062266
|
||
|
|
60 0.00480531 0.06330133 0.16567246 -0.24935373 0.00000000
|
||
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.66156004
|
||
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01354891
|
||
|
|
63 -0.00271026 -0.02067313 0.03032161 0.08042949 0.00000000
|
||
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29585864
|
||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.30251258
|
||
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.03029627
|
||
|
|
68 -0.00271026 -0.02067313 0.03032161 0.08042949 0.00000000
|
||
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.01385362
|
||
|
|
70 -0.00674737 -0.04977256 0.08073739 0.19353738 0.00000000
|
||
|
|
6 7 8 9 10
|
||
|
|
1 0.00000000 -0.18866909 0.00000000 0.00000000 -0.51986405
|
||
|
|
2 0.00000000 -0.08001877 0.00000000 0.00000000 0.16931641
|
||
|
|
3 0.00000000 1.07803687 0.00000000 0.00000000 -2.55521653
|
||
|
|
4 0.00000000 -0.38613996 0.00000000 0.00000000 -1.04598835
|
||
|
|
5 0.02251596 0.00000000 0.60433052 -0.03508409 0.00000000
|
||
|
|
6 -0.49166637 0.00000000 0.03508409 0.60433052 0.00000000
|
||
|
|
7 0.00000000 -0.58600975 0.00000000 0.00000000 -0.65134892
|
||
|
|
8 -0.08109171 0.00000000 -2.20569374 0.12805038 0.00000000
|
||
|
|
9 1.77074704 0.00000000 -0.12805038 -2.20569374 0.00000000
|
||
|
|
10 0.00000000 2.09585956 0.00000000 0.00000000 2.46878282
|
||
|
|
11 0.04314107 0.00000000 1.43319260 -0.08320324 0.00000000
|
||
|
|
12 -0.94204364 0.00000000 0.08320324 1.43319260 0.00000000
|
||
|
|
13 0.00000000 -1.20814167 0.00000000 0.00000000 -3.47504748
|
||
|
|
14 0.00000000 -0.00595500 0.00000000 0.00000000 -0.01588225
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 0.00019882 0.00000000 -0.00442694 0.00025700 0.00000000
|
||
|
|
17 0.00000000 -0.00595500 0.00000000 0.00000000 -0.01588225
|
||
|
|
18 -0.00434151 0.00000000 -0.00025700 -0.00442694 0.00000000
|
||
|
|
19 0.00000000 -0.01562333 0.00000000 0.00000000 0.03065917
|
||
|
|
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11 12 13 14 15
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29 0.00000000 0.00000000 0.52489756 -0.82754521 0.00000000
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33 0.16173172 0.02996621 0.00000000 0.00000000 0.96627045
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34 0.00000000 0.00000000 0.84809595 0.53793254 0.00000000
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38 3.33073276 7.64489873 0.00000000 0.00000000 -1.19191369
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39 -0.20335651 -0.87236184 0.00000000 0.00000000 0.08821790
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70 -0.32251407 -0.05034806 0.00000000 0.00000000 -2.13212296
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16 17 18 19 20
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 1.14647485 0.92698578 -0.24716065
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.62431264 -0.00047166 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.12705996 0.10273473 -0.59834463
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.84678366 0.68466955 -0.35818577
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28 -0.00239050 0.00000181 0.00000000 0.00000000 0.00000000
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29 0.00000000 0.00000000 -0.68466955 0.84678366 -0.12608709
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30 0.00000209 0.00276031 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.68222218 0.84375682 -0.11170996
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32 0.00000000 0.00000000 1.89346583 1.53096766 -0.80092774
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33 0.00239050 -0.00000181 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.84375682 0.68222218 -0.31734349
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 1.06550785 -1.31779577 -0.24901247
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41 0.00000000 0.00000000 -1.31779577 -1.06550785 -0.70738982
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -4.05653107 5.01702498 0.93503074
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44 0.00000000 0.00000000 5.01702498 4.05653107 2.65621729
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.94341102 -1.16678921 -0.13625288
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47 0.00000000 0.00000000 -1.16678921 -0.94341102 -0.38706454
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.08525698 -0.00006441 0.00000000 0.00000000 0.00000000
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50 -0.00007437 -0.09844628 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00639588 -0.00791028 -0.02759621
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52 -0.08525698 0.00006441 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 -0.00791028 -0.00639588 -0.07839478
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.59838156 0.00045207 0.00000000 0.00000000 0.00000000
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56 0.00052200 0.69095151 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.05175844 0.06401366 0.21040086
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58 0.59838156 -0.00045207 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.06401366 0.05175844 0.59770269
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 1.56381728 -1.93409350 -0.37225423
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62 0.00000000 0.00000000 -0.86495291 -0.69936035 -0.47292509
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63 0.00277218 -0.00000209 0.00000000 0.00000000 0.00000000
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65 -0.00000242 -0.00320104 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.70071990 -0.86663437 -0.15207982
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67 0.00000000 0.00000000 -1.93409350 -1.56381728 -1.05749265
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00000000 -0.02917541 0.46694757
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2 0.00000000 0.00000000 0.00000000 0.21235310 0.52883550
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3 0.00000000 0.00000000 0.00000000 -1.82514343 -1.46826143
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4 0.00000000 0.00000000 0.00000000 -0.88885294 -0.00618953
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5 0.53250072 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.70149074 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 5.08851643 2.70864196
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29 0.35818577 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00004745 -0.01651260 0.00000000 0.00000000
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31 0.31734349 0.00000000 0.00000000 0.00000000 0.00000000
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|
|
6 -0.28601050 -0.22440099 0.00000000 0.00000000 0.00000000
|
||
|
|
7 0.00000000 0.00000000 1.66849941 0.70693641 -4.11296003
|
||
|
|
8 0.81173704 -1.03460021 0.00000000 0.00000000 0.00000000
|
||
|
|
9 1.03460021 0.81173704 0.00000000 0.00000000 0.00000000
|
||
|
|
10 0.00000000 0.00000000 -5.27165448 -2.76761659 17.04303893
|
||
|
|
11 0.16283082 -0.20753618 0.00000000 0.00000000 0.00000000
|
||
|
|
12 0.20753618 0.16283082 0.00000000 0.00000000 0.00000000
|
||
|
|
13 0.00000000 0.00000000 -1.86200648 -0.05329647 0.28956350
|
||
|
|
14 0.00000000 0.00000000 -0.33640832 -0.55217523 0.11632894
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 -0.51111157 0.65143774 0.00000000 0.00000000 0.00000000
|
||
|
|
17 0.00000000 0.00000000 -0.33640832 -0.55217523 0.11632894
|
||
|
|
18 -0.65143774 -0.51111157 0.00000000 0.00000000 0.00000000
|
||
|
|
19 0.00000000 0.00000000 0.99134750 0.67739006 -0.01759661
|
||
|
|
20 0.00000000 0.00000000 0.52042554 0.73035446 -0.23226800
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 0.61852324 -0.78833939 0.00000000 0.00000000 0.00000000
|
||
|
|
23 0.00000000 0.00000000 0.52042554 0.73035446 -0.23226800
|
||
|
|
24 0.78833939 0.61852324 0.00000000 0.00000000 0.00000000
|
||
|
|
25 0.00000000 0.00000000 -2.65655909 -0.32752648 3.14024223
|
||
|
|
26 -0.53996682 0.68821522 0.00000000 0.00000000 0.00000000
|
||
|
|
27 -0.30777920 -0.24148050 0.00000000 0.00000000 0.00000000
|
||
|
|
28 0.00000000 0.00000000 0.99086695 0.98143619 -3.75629887
|
||
|
|
29 -0.24148050 0.30777920 0.00000000 0.00000000 0.00000000
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
31 0.18544128 -0.23635436 0.00000000 0.00000000 0.00000000
|
||
|
|
32 -0.68821522 -0.53996682 0.00000000 0.00000000 0.00000000
|
||
|
|
33 0.00000000 0.00000000 0.99086695 0.98143619 -3.75629887
|
||
|
|
34 0.23635436 0.18544128 0.00000000 0.00000000 0.00000000
|
||
|
|
35 0.00000000 0.00000000 1.05782596 1.22985686 -6.19978981
|
||
|
|
36 0.00000000 0.00000000 -0.53675993 4.38473080 2.65842822
|
||
|
|
37 0.00000000 0.00000000 0.76906783 -0.56810799 -1.55602992
|
||
|
|
38 0.00000000 0.00000000 2.67603130 -3.30660580 -2.58836202
|
||
|
|
39 0.00000000 0.00000000 0.24881566 -1.14504680 -0.52884801
|
||
|
|
40 0.22434055 -0.28593346 0.00000000 0.00000000 0.00000000
|
||
|
|
41 0.28593346 0.22434055 0.00000000 0.00000000 0.00000000
|
||
|
|
42 0.00000000 0.00000000 1.65897507 -0.68216258 -4.10708423
|
||
|
|
43 -0.81085618 1.03347752 0.00000000 0.00000000 0.00000000
|
||
|
|
44 -1.03347752 -0.81085618 0.00000000 0.00000000 0.00000000
|
||
|
|
45 0.00000000 0.00000000 -5.25191718 2.61840810 16.98031154
|
||
|
|
46 -0.16247198 0.20707882 0.00000000 0.00000000 0.00000000
|
||
|
|
47 -0.20707882 -0.16247198 0.00000000 0.00000000 0.00000000
|
||
|
|
48 0.00000000 0.00000000 -1.85692962 0.08366563 0.30132020
|
||
|
|
49 0.00000000 0.00000000 0.32544719 -0.54795960 -0.13130576
|
||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
51 -0.55020191 0.70126037 0.00000000 0.00000000 0.00000000
|
||
|
|
52 0.00000000 0.00000000 0.32544719 -0.54795960 -0.13130576
|
||
|
|
53 -0.70126037 -0.55020191 0.00000000 0.00000000 0.00000000
|
||
|
|
54 0.00000000 0.00000000 -0.97543277 0.70075178 0.03428684
|
||
|
|
55 0.00000000 0.00000000 -0.50622391 0.72240824 0.24905983
|
||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
57 0.63626385 -0.81095070 0.00000000 0.00000000 0.00000000
|
||
|
|
58 0.00000000 0.00000000 -0.50622391 0.72240824 0.24905983
|
||
|
|
59 0.81095070 0.63626385 0.00000000 0.00000000 0.00000000
|
||
|
|
60 0.00000000 0.00000000 2.64618838 -0.35252804 -3.14891960
|
||
|
|
61 0.54479161 -0.69436466 0.00000000 0.00000000 0.00000000
|
||
|
|
62 0.31052932 0.24363821 0.00000000 0.00000000 0.00000000
|
||
|
|
63 0.00000000 0.00000000 0.97898916 -0.94321100 -3.74683180
|
||
|
|
64 0.24363821 -0.31052932 0.00000000 0.00000000 0.00000000
|
||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
66 -0.19112181 0.24359449 0.00000000 0.00000000 0.00000000
|
||
|
|
67 0.69436466 0.54479161 0.00000000 0.00000000 0.00000000
|
||
|
|
68 0.00000000 0.00000000 0.97898916 -0.94321100 -3.74683180
|
||
|
|
69 -0.24359449 -0.19112181 0.00000000 0.00000000 0.00000000
|
||
|
|
70 0.00000000 0.00000000 1.05455952 -1.14955254 -6.15939673
|
||
|
|
61 62 63 64 65
|
||
|
|
1 0.00000000 0.00000000 -9.58367432 -3.47884853 0.00000000
|
||
|
|
2 0.00000000 0.00000000 1.25310553 0.98054182 0.00000000
|
||
|
|
3 0.00000000 0.00000000 6.64519829 2.05193811 0.00000000
|
||
|
|
4 0.00000000 0.00000000 2.40005437 1.00509002 0.00000000
|
||
|
|
5 0.27094080 -0.92321994 0.00000000 0.00000000 -0.05651802
|
||
|
|
6 0.92321994 0.27094080 0.00000000 0.00000000 1.02355458
|
||
|
|
7 0.00000000 0.00000000 2.29481556 0.84436784 0.00000000
|
||
|
|
8 -1.83053777 6.23748417 0.00000000 0.00000000 0.35767939
|
||
|
|
9 -6.23748417 -1.83053777 -0.00000000 0.00000000 -6.47765768
|
||
|
|
10 0.00000000 0.00000000 -8.69452220 -5.12600758 0.00000000
|
||
|
|
11 0.12684123 -0.43220643 0.00000000 0.00000000 -0.03203103
|
||
|
|
12 0.43220643 0.12684123 0.00000000 0.00000000 0.58008943
|
||
|
|
13 0.00000000 0.00000000 0.01157684 0.46627913 0.00000000
|
||
|
|
14 0.00000000 0.00000000 0.55808543 0.18861230 0.00000000
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 -0.00213632 0.00727943 0.00000000 0.00000000 0.00056114
|
||
|
|
17 0.00000000 0.00000000 0.55808543 0.18861230 0.00000000
|
||
|
|
18 -0.00727943 -0.00213632 0.00000000 0.00000000 -0.01016234
|
||
|
|
19 0.00000000 0.00000000 0.38978448 0.20356632 0.00000000
|
||
|
|
20 0.00000000 0.00000000 -0.72875768 -0.16781033 0.00000000
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 0.00615999 -0.02098993 0.00000000 0.00000000 -0.00207170
|
||
|
|
23 0.00000000 0.00000000 -0.72875768 -0.16781033 0.00000000
|
||
|
|
24 0.02098993 0.00615999 0.00000000 0.00000000 0.03751890
|
||
|
|
25 0.00000000 0.00000000 -2.58865996 0.00780008 0.00000000
|
||
|
|
26 1.04042706 -3.54521355 0.00000000 0.00000000 -0.19517026
|
||
|
|
27 1.58546770 0.46529313 0.00000000 0.00000000 1.58071185
|
||
|
|
28 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
|
|
29 0.46529313 -1.58546770 0.00000000 0.00000000 -0.08728279
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
31 0.45334300 -1.54474811 0.00000000 0.00000000 -0.09337424
|
||
|
|
32 3.54521355 1.04042706 0.00000000 0.00000000 3.53457914
|
||
|
|
33 0.00000000 0.00000000 1.83074279 1.46877084 0.00000000
|
||
|
|
34 1.54474811 0.45334300 0.00000000 0.00000000 1.69102933
|
||
|
|
35 0.00000000 0.00000000 2.84291908 2.94248669 0.00000000
|
||
|
|
36 -0.00000000 0.00000000 8.06233152 -5.96373907 0.00000000
|
||
|
|
37 0.00000000 0.00000000 -0.87708780 1.26357222 0.00000000
|
||
|
|
38 0.00000000 0.00000000 -5.70735436 3.78156730 0.00000000
|
||
|
|
39 0.00000000 0.00000000 -1.97807875 1.62224064 0.00000000
|
||
|
|
40 0.24272741 -0.82708394 0.00000000 0.00000000 0.06083338
|
||
|
|
41 0.82708394 0.24272741 0.00000000 0.00000000 -1.10170675
|
||
|
|
42 0.00000000 0.00000000 1.94706832 -1.50899115 0.00000000
|
||
|
|
43 -1.65533011 5.64047108 0.00000000 0.00000000 -0.38782659
|
||
|
|
44 -5.64047108 -1.65533011 0.00000000 0.00000000 7.02363048
|
||
|
|
45 0.00000000 0.00000000 -6.88295364 7.59095454 0.00000000
|
||
|
|
46 0.11116638 -0.37879500 0.00000000 0.00000000 0.03408001
|
||
|
|
47 0.37879500 0.11116638 0.00000000 0.00000000 -0.61719699
|
||
|
|
48 0.00000000 0.00000000 -0.10856462 -0.44452549 0.00000000
|
||
|
|
49 0.00000000 0.00000000 -0.48867090 0.33714324 0.00000000
|
||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
51 0.00187584 -0.00639184 0.00000000 0.00000000 0.00059535
|
||
|
|
52 0.00000000 0.00000000 -0.48867090 0.33714324 0.00000000
|
||
|
|
53 0.00639184 0.00187584 0.00000000 0.00000000 -0.01078185
|
||
|
|
54 0.00000000 0.00000000 -0.28474048 0.29341189 0.00000000
|
||
|
|
55 0.00000000 0.00000000 0.65341129 -0.36291380 0.00000000
|
||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
57 -0.00498436 0.01698401 0.00000000 0.00000000 -0.00216648
|
||
|
|
58 0.00000000 0.00000000 0.65341129 -0.36291380 0.00000000
|
||
|
|
59 -0.01698401 -0.00498436 0.00000000 0.00000000 0.03923553
|
||
|
|
60 0.00000000 0.00000000 2.44694617 -0.76422778 0.00000000
|
||
|
|
61 0.94495825 -3.21990742 0.00000000 0.00000000 0.21237443
|
||
|
|
62 1.43998637 0.42259818 0.00000000 0.00000000 -1.72005094
|
||
|
|
63 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
|
|
64 0.42259818 -1.43998637 0.00000000 0.00000000 0.09497673
|
||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
66 0.40746895 -1.38843413 0.00000000 0.00000000 0.10084292
|
||
|
|
67 3.21990742 0.94495825 0.00000000 0.00000000 -3.84615083
|
||
|
|
68 0.00000000 0.00000000 1.32999541 -1.97384710 0.00000000
|
||
|
|
69 1.38843413 0.40746895 0.00000000 0.00000000 -1.82628900
|
||
|
|
70 0.00000000 0.00000000 1.90969240 -3.69691183 0.00000000
|
||
|
|
66 67 68 69 70
|
||
|
|
1 0.00000000 7.88821774 0.09093922 -54.66632630 -57.91854800
|
||
|
|
2 0.00000000 -2.06798819 -0.00348573 26.67153678 27.60867943
|
||
|
|
3 0.00000000 -4.96127284 0.52999133 31.96886704 35.29900078
|
||
|
|
4 0.00000000 -2.13656183 0.24751570 15.49613325 16.05616706
|
||
|
|
5 1.02355458 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
6 0.05651802 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
7 0.00000000 0.04358041 -1.26899519 0.11980723 0.62790825
|
||
|
|
8 -6.47765768 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
9 -0.35767939 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
10 0.00000000 -1.83243714 2.54392970 -0.25237645 -2.67956636
|
||
|
|
11 0.58008943 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
12 0.03203103 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
13 0.00000000 0.31016169 1.25962618 -0.04989912 0.77493092
|
||
|
|
14 0.00000000 -0.09733614 0.12508308 -3.53240801 -3.70670541
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 -0.01016234 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
17 0.00000000 -0.09733614 0.12508308 -3.53240801 -3.70670541
|
||
|
|
18 -0.00056114 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
19 0.00000000 -0.78536250 0.58279825 -3.55150239 -3.55737917
|
||
|
|
20 0.00000000 0.28063061 0.08970464 -3.27520750 -3.60694679
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 0.03751890 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
23 0.00000000 0.28063061 0.08970464 -3.27520750 -3.60694679
|
||
|
|
24 0.00207170 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
25 0.00000000 0.84898840 2.56051726 -3.33436211 -3.50110226
|
||
|
|
26 3.53457914 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
27 0.08728279 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
28 0.00000000 0.26652431 -0.46611993 0.16917832 0.44919540
|
||
|
|
29 1.58071185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
31 1.69102933 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
32 0.19517026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
33 0.00000000 0.26652431 -0.46611993 0.16917832 0.44919540
|
||
|
|
34 0.09337424 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
35 0.00000000 1.24005416 1.15472178 0.05367552 1.49823471
|
||
|
|
36 0.00000000 8.16398658 -0.06447028 -54.55074490 58.02891688
|
||
|
|
37 0.00000000 -2.10612144 -0.00318524 26.61620230 -27.66222258
|
||
|
|
38 0.00000000 -5.14618476 -0.54566857 31.89819756 -35.36337719
|
||
|
|
39 0.00000000 -2.20440106 -0.25493207 15.46411722 -16.08747535
|
||
|
|
40 -1.10170675 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
41 -0.06083338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
42 0.00000000 -0.00620282 -1.26526861 -0.11859247 0.62806400
|
||
|
|
43 7.02363048 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
44 0.38782659 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
45 0.00000000 1.71508810 2.51426659 0.24708876 -2.67982926
|
||
|
|
46 -0.61719699 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 -0.03408001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
48 0.00000000 -0.31713317 1.26148828 0.05152017 0.77479087
|
||
|
|
49 0.00000000 -0.11256723 -0.12581152 -3.52494784 3.71374789
|
||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
51 -0.01078185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
52 0.00000000 -0.11256723 -0.12581152 -3.52494784 3.71374789
|
||
|
|
53 -0.00059535 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
54 0.00000000 -0.80084306 -0.58473674 -3.54436647 3.56440985
|
||
|
|
55 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
|
||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
57 0.03923553 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
58 0.00000000 0.29881196 -0.08874633 -3.26790542 3.61344300
|
||
|
|
59 0.00216648 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
60 0.00000000 0.90714490 -2.55848679 -3.32742530 3.50776114
|
||
|
|
61 -3.84615083 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
62 -0.09497673 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
63 0.00000000 -0.24513751 -0.45814862 -0.16829609 0.44948162
|
||
|
|
64 -1.72005094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
66 -1.82628900 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
67 -0.21237443 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
68 0.00000000 -0.24513751 -0.45814862 -0.16829609 0.44948162
|
||
|
|
69 -0.10084292 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
70 0.00000000 -1.21370198 1.17139957 -0.05056746 1.49824028
|
||
|
|
|
||
|
|
-----------------------------------------
|
||
|
|
UHF spin-down orbital coefficients
|
||
|
|
-----------------------------------------
|
||
|
|
1 2 3 4 5
|
||
|
|
1 -0.52793825 -0.63125234 0.10600409 -0.18817034 0.00000000
|
||
|
|
2 0.02781907 -0.03501395 0.17987269 0.28366132 0.00000000
|
||
|
|
3 0.07056650 0.58244929 -1.54744602 -2.25030485 0.00000000
|
||
|
|
4 0.04482970 -1.31162166 0.79265205 2.54483549 0.00000000
|
||
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.39592257
|
||
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.22587138
|
||
|
|
7 -0.00643959 -0.02968854 -0.05326623 0.12496592 0.00000000
|
||
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.42962217
|
||
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.81559064
|
||
|
|
10 0.00693509 0.12486517 0.18512430 -0.45849962 0.00000000
|
||
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.72837855
|
||
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.41553547
|
||
|
|
13 -0.02696677 -0.03239298 -0.07948153 0.29074961 0.00000000
|
||
|
|
14 -0.00099746 -0.00585037 0.01517670 0.01590161 0.00000000
|
||
|
|
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6 7 8 9 10
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29 0.14675953 0.00000000 0.42777605 0.00209678 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.57522844 0.00000000 0.00468854 -0.95653634 0.00000000
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33 0.00000000 -0.37032371 0.00000000 0.00000000 0.43929769
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34 -0.26303560 0.00000000 0.00208874 -0.42613510 0.00000000
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35 0.00000000 -0.83170596 0.00000000 0.00000000 1.05642298
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36 0.00000000 -0.18866909 0.00000000 0.00000000 -0.51986405
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37 0.00000000 -0.08001877 0.00000000 0.00000000 0.16931641
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38 0.00000000 1.07803687 0.00000000 0.00000000 -2.55521653
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39 0.00000000 -0.38613996 0.00000000 0.00000000 -1.04598835
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44 1.53966986 0.00000000 0.01082946 -2.20938102 0.00000000
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45 0.00000000 -2.09585956 0.00000000 0.00000000 -2.46878282
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48 0.00000000 1.20814167 0.00000000 0.00000000 3.47504748
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49 0.00000000 -0.00595500 0.00000000 0.00000000 -0.01588225
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53 0.00377496 0.00000000 -0.00002174 0.00443434 0.00000000
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54 0.00000000 -0.01562333 0.00000000 0.00000000 0.03065917
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55 0.00000000 -0.08360591 0.00000000 0.00000000 0.09262978
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00000000 -0.09475233 0.00000000 0.00000000 -0.25474545
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62 -0.27748097 0.00000000 -0.00192313 0.39234955 0.00000000
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63 0.00000000 0.37479648 0.00000000 0.00000000 0.41339417
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64 0.15830118 0.00000000 -0.39234955 -0.00192313 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.84229688 0.00000000 0.00000000 0.99574117
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11 12 13 14 15
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2 -0.76998326 -1.40370632 0.00000000 0.00000000 -0.17585734
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9 0.00000000 0.00000000 4.98092192 -1.51811621 0.00000000
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12 0.00000000 0.00000000 -0.89786613 0.27365720 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.58439444 -0.92334799 0.00000000 0.00000000 -0.12901663
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25 -0.60865765 -0.73110582 0.00000000 0.00000000 -0.17137221
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26 0.00000000 0.00000000 -0.59144073 -1.94051026 0.00000000
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27 0.00000000 0.00000000 -0.86782257 0.26450033 0.00000000
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28 0.12835428 0.02213423 0.00000000 0.00000000 -0.94745650
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29 0.00000000 0.00000000 -0.26450033 -0.86782257 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.27162903 -0.89121174 0.00000000
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32 0.00000000 0.00000000 -1.94051026 0.59144073 0.00000000
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33 0.12835428 0.02213423 0.00000000 0.00000000 -0.94745650
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34 0.00000000 0.00000000 -0.89121174 0.27162903 0.00000000
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35 0.32251407 0.05034806 0.00000000 0.00000000 -2.13212296
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36 -2.18819678 1.63759435 0.00000000 0.00000000 -0.46674453
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37 -1.14051054 1.14710861 0.00000000 0.00000000 -0.15250185
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38 5.50113026 -6.45255751 0.00000000 0.00000000 1.04916924
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39 -0.40158385 0.81034788 0.00000000 0.00000000 -0.11041402
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40 0.00000000 0.00000000 -0.43331023 -1.42168592 0.00000000
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41 0.00000000 0.00000000 -1.42168592 0.43331023 0.00000000
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42 -0.26667757 -0.04148505 0.00000000 0.00000000 1.48415843
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43 0.00000000 0.00000000 1.64330693 5.39167122 0.00000000
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44 0.00000000 0.00000000 5.39167122 -1.64330693 0.00000000
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45 1.00840244 0.14952068 0.00000000 0.00000000 -5.62136875
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46 0.00000000 0.00000000 -0.30617677 -1.00456247 0.00000000
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47 0.00000000 0.00000000 -1.00456247 0.30617677 0.00000000
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48 -0.57855321 1.41236873 0.00000000 0.00000000 1.29542776
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49 -0.04646036 0.02109750 0.00000000 0.00000000 -0.00627892
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00819460 0.02688638 0.00000000
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52 -0.04646036 0.02109750 0.00000000 0.00000000 -0.00627892
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53 0.00000000 0.00000000 0.02688638 -0.00819460 0.00000000
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54 -0.04681255 0.04735898 0.00000000 0.00000000 -0.02592636
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55 -0.81268752 0.72385389 0.00000000 0.00000000 -0.11253565
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.81268752 0.72385389 0.00000000 0.00000000 -0.11253565
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59 0.00000000 0.00000000 -0.17313672 0.05276968 0.00000000
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60 -0.75853456 0.53777953 0.00000000 0.00000000 -0.17822621
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61 0.00000000 0.00000000 -0.63885983 -2.09609178 0.00000000
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62 0.00000000 0.00000000 -0.93740074 0.28570680 0.00000000
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63 -0.16173172 -0.02996621 0.00000000 0.00000000 0.96627045
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64 0.00000000 0.00000000 -0.28570680 -0.93740074 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.29280187 -0.96067957 0.00000000
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67 0.00000000 0.00000000 -2.09609178 0.63885983 0.00000000
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68 -0.16173172 -0.02996621 0.00000000 0.00000000 0.96627045
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69 0.00000000 0.00000000 -0.96067957 0.29280187 0.00000000
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70 -0.40186980 -0.07669593 0.00000000 0.00000000 2.17808718
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16 17 18 19 20
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.73321631 -1.52783720 0.24360496
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6 0.00000000 0.00000000 -1.52783720 -0.73321631 0.70927018
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 -2.79145268 5.81668083 -0.91472579
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9 0.00000000 0.00000000 5.81668083 2.79145268 -2.66327796
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.64919686 -1.35276194 0.13329403
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12 0.00000000 0.00000000 -1.35276194 -0.64919686 0.38809343
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.08525698 0.00006744 0.00000000 0.00000000 0.00000000
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15 0.00007787 -0.09844628 0.00000000 0.00000000 0.00000000
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23 0.59838154 0.00047330 0.00000000 0.00000000 0.00000000
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24 0.00000000 0.00000000 -0.07421670 -0.03561695 0.59929148
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 -1.00281641 -0.48125635 0.47418220
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28 -0.00277218 -0.00000219 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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39 0.00000000 0.00000000 -0.43390975 -0.47020974 -0.25112908
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49 0.00000000 0.00000000 -0.09915811 -0.00837353 -0.07783781
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.48628833 0.30083434 -1.78209243
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31 32 33 34 35
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33 1.91940763 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 -8.82908184 -3.02100355 -9.54277596 0.17666631
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|
|
13 0.00000000 0.31713317 1.26148828 -0.05152017 0.77479087
|
||
|
|
14 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
|
||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
16 0.01072185 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
17 0.00000000 -0.11256723 0.12581152 -3.52494784 -3.71374789
|
||
|
|
18 0.00128247 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
19 0.00000000 -0.80084306 0.58473674 -3.54436647 -3.56440985
|
||
|
|
20 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
|
||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
22 -0.03901717 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
23 0.00000000 0.29881196 0.08874633 -3.26790542 -3.61344300
|
||
|
|
24 -0.00466695 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
25 0.00000000 0.90714490 2.55848679 -3.32742530 -3.50776114
|
||
|
|
26 -3.82474623 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
27 -0.20459490 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
28 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
|
||
|
|
29 -1.71047851 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
31 -1.81612534 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
32 -0.45748812 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
33 0.00000000 0.24513751 -0.45814862 0.16829609 0.44948162
|
||
|
|
34 -0.21723160 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
35 0.00000000 1.21370198 1.17139957 0.05056746 1.49824028
|
||
|
|
36 0.00000000 7.88821774 -0.09093922 -54.66632630 57.91854800
|
||
|
|
37 0.00000000 -2.06798819 0.00348573 26.67153678 -27.60867943
|
||
|
|
38 0.00000000 -4.96127284 -0.52999133 31.96886704 -35.29900078
|
||
|
|
39 0.00000000 -2.13656183 -0.24751570 15.49613325 -16.05616706
|
||
|
|
40 1.01785830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
41 0.12174875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
42 0.00000000 -0.04358041 -1.26899519 -0.11980723 0.62790825
|
||
|
|
43 -6.44160822 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
44 -0.77049797 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
45 0.00000000 1.83243714 2.54392970 0.25237645 -2.67956636
|
||
|
|
46 0.57686112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
47 0.06899990 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
48 0.00000000 -0.31016169 1.25962618 0.04989912 0.77493092
|
||
|
|
49 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
|
||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
51 0.01010579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
52 0.00000000 -0.09733614 -0.12508308 -3.53240801 3.70670541
|
||
|
|
53 0.00120878 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
54 0.00000000 -0.78536250 -0.58279825 -3.55150239 3.55737917
|
||
|
|
55 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
|
||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
57 -0.03731010 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
58 0.00000000 0.28063061 -0.08970464 -3.27520750 3.60694679
|
||
|
|
59 -0.00446276 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
60 0.00000000 0.84898840 -2.56051726 -3.33436211 3.50110226
|
||
|
|
61 3.51490850 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
62 0.18802094 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
63 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
|
||
|
|
64 1.57191487 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
66 1.68161841 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
67 0.42042760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
68 0.00000000 -0.26652431 -0.46611993 -0.16917832 0.44919540
|
||
|
|
69 0.20114287 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
|
70 0.00000000 -1.24005416 1.15472178 -0.05367552 1.49823471
|
||
|
|
|
||
|
|
---------------------------------------
|
||
|
|
UHF spin-up orbital energies
|
||
|
|
---------------------------------------
|
||
|
|
1
|
||
|
|
1 -0.48530252
|
||
|
|
2 0.07418453
|
||
|
|
3 0.23613473
|
||
|
|
4 0.36214258
|
||
|
|
5 0.43533360
|
||
|
|
6 0.43533360
|
||
|
|
7 0.64659301
|
||
|
|
8 0.68630974
|
||
|
|
9 0.68630974
|
||
|
|
10 0.98917397
|
||
|
|
11 1.14381475
|
||
|
|
12 1.24104751
|
||
|
|
13 1.72660250
|
||
|
|
14 1.72660250
|
||
|
|
15 1.78012411
|
||
|
|
16 1.93118329
|
||
|
|
17 1.93118329
|
||
|
|
18 2.01782094
|
||
|
|
19 2.01782094
|
||
|
|
20 2.10454862
|
||
|
|
21 2.10454862
|
||
|
|
22 2.31591148
|
||
|
|
23 2.31591148
|
||
|
|
24 2.39548411
|
||
|
|
25 2.82778251
|
||
|
|
26 2.94750998
|
||
|
|
27 2.94750998
|
||
|
|
28 3.11089418
|
||
|
|
29 3.14735865
|
||
|
|
30 4.10847119
|
||
|
|
31 4.41051154
|
||
|
|
32 4.42923731
|
||
|
|
33 4.42923731
|
||
|
|
34 4.56826563
|
||
|
|
35 4.56826563
|
||
|
|
36 5.13615542
|
||
|
|
37 5.65069428
|
||
|
|
38 5.65069428
|
||
|
|
39 5.80137235
|
||
|
|
40 5.80137235
|
||
|
|
41 5.96709744
|
||
|
|
42 5.96709744
|
||
|
|
43 6.18567066
|
||
|
|
44 6.18567066
|
||
|
|
45 6.65058182
|
||
|
|
46 6.77816203
|
||
|
|
47 6.77816203
|
||
|
|
48 8.10069130
|
||
|
|
49 8.10069130
|
||
|
|
50 8.15661660
|
||
|
|
51 8.15661660
|
||
|
|
52 8.25688742
|
||
|
|
53 8.25688742
|
||
|
|
54 8.35838423
|
||
|
|
55 8.35838423
|
||
|
|
56 8.53387004
|
||
|
|
57 8.53387004
|
||
|
|
58 8.67554239
|
||
|
|
59 9.08877548
|
||
|
|
60 9.40152070
|
||
|
|
61 9.67206248
|
||
|
|
62 9.67206248
|
||
|
|
63 9.70720902
|
||
|
|
64 9.74088271
|
||
|
|
65 9.82975308
|
||
|
|
66 9.82975308
|
||
|
|
67 10.17108323
|
||
|
|
68 11.28009403
|
||
|
|
69 22.68394105
|
||
|
|
70 24.58806439
|
||
|
|
|
||
|
|
---------------------------------------
|
||
|
|
UHF spin-down orbital energies
|
||
|
|
---------------------------------------
|
||
|
|
1
|
||
|
|
1 -0.48530252
|
||
|
|
2 0.07418453
|
||
|
|
3 0.23613473
|
||
|
|
4 0.36214258
|
||
|
|
5 0.43533360
|
||
|
|
6 0.43533360
|
||
|
|
7 0.64659301
|
||
|
|
8 0.68630974
|
||
|
|
9 0.68630974
|
||
|
|
10 0.98917397
|
||
|
|
11 1.14381475
|
||
|
|
12 1.24104751
|
||
|
|
13 1.72660250
|
||
|
|
14 1.72660250
|
||
|
|
15 1.78012411
|
||
|
|
16 1.93118329
|
||
|
|
17 1.93118329
|
||
|
|
18 2.01782094
|
||
|
|
19 2.01782094
|
||
|
|
20 2.10454862
|
||
|
|
21 2.10454862
|
||
|
|
22 2.31591148
|
||
|
|
23 2.31591148
|
||
|
|
24 2.39548411
|
||
|
|
25 2.82778251
|
||
|
|
26 2.94750998
|
||
|
|
27 2.94750998
|
||
|
|
28 3.11089418
|
||
|
|
29 3.14735865
|
||
|
|
30 4.10847119
|
||
|
|
31 4.41051154
|
||
|
|
32 4.42923731
|
||
|
|
33 4.42923731
|
||
|
|
34 4.56826563
|
||
|
|
35 4.56826563
|
||
|
|
36 5.13615542
|
||
|
|
37 5.65069428
|
||
|
|
38 5.65069428
|
||
|
|
39 5.80137235
|
||
|
|
40 5.80137235
|
||
|
|
41 5.96709744
|
||
|
|
42 5.96709744
|
||
|
|
43 6.18567066
|
||
|
|
44 6.18567066
|
||
|
|
45 6.65058182
|
||
|
|
46 6.77816203
|
||
|
|
47 6.77816203
|
||
|
|
48 8.10069130
|
||
|
|
49 8.10069130
|
||
|
|
50 8.15661660
|
||
|
|
51 8.15661660
|
||
|
|
52 8.25688742
|
||
|
|
53 8.25688742
|
||
|
|
54 8.35838423
|
||
|
|
55 8.35838423
|
||
|
|
56 8.53387004
|
||
|
|
57 8.53387004
|
||
|
|
58 8.67554239
|
||
|
|
59 9.08877548
|
||
|
|
60 9.40152070
|
||
|
|
61 9.67206248
|
||
|
|
62 9.67206248
|
||
|
|
63 9.70720902
|
||
|
|
64 9.74088271
|
||
|
|
65 9.82975308
|
||
|
|
66 9.82975308
|
||
|
|
67 10.17108323
|
||
|
|
68 11.28009403
|
||
|
|
69 22.68394105
|
||
|
|
70 24.58806439
|
||
|
|
|
||
|
|
Total CPU time for UHF = 20.204 seconds
|
||
|
|
|
||
|
|
|
||
|
|
AO to MO transformation... Please be patient
|
||
|
|
|
||
|
|
Total CPU time for AO to MO transformation = 14.924 seconds
|
||
|
|
|
||
|
|
|
||
|
|
************************************************
|
||
|
|
| Configuration Interaction Singles |
|
||
|
|
************************************************
|
||
|
|
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
UCIS calculation: spin-conserved manifold
|
||
|
|
-------------------------------------------------------------
|
||
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
|
-------------------------------------------------------------
|
||
|
|
| 1 | 0.156298 | 4.253093 |
|
||
|
|
| 2 | 0.350918 | 9.548952 |
|
||
|
|
| 3 | 0.421828 | 11.478522 |
|
||
|
|
| 4 | 0.496944 | 13.522546 |
|
||
|
|
| 5 | 0.514245 | 13.993315 |
|
||
|
|
| 6 | 0.514245 | 13.993315 |
|
||
|
|
| 7 | 0.540709 | 14.713434 |
|
||
|
|
| 8 | 0.624032 | 16.980765 |
|
||
|
|
| 9 | 0.630242 | 17.149749 |
|
||
|
|
| 10 | 0.630242 | 17.149749 |
|
||
|
|
| 11 | 0.758883 | 20.650253 |
|
||
|
|
| 12 | 0.814545 | 22.164899 |
|
||
|
|
| 13 | 0.814545 | 22.164899 |
|
||
|
|
| 14 | 0.827583 | 22.519692 |
|
||
|
|
| 15 | 0.859998 | 23.401731 |
|
||
|
|
| 16 | 0.859998 | 23.401731 |
|
||
|
|
| 17 | 1.130543 | 30.763646 |
|
||
|
|
| 18 | 1.169454 | 31.822455 |
|
||
|
|
| 19 | 1.215244 | 33.068461 |
|
||
|
|
| 20 | 1.290613 | 35.119364 |
|
||
|
|
-------------------------------------------------------------
|
||
|
|
|
||
|
|
---------------------------------------------------------------
|
||
|
|
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 1.790549 3.206066 0.750043
|
||
|
|
3 -0.000000 0.000000 -0.156840 0.024599 0.006918
|
||
|
|
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 -0.494239 0.244272 0.101622
|
||
|
|
9 -1.329780 -0.314562 0.000000 1.867265 0.784552
|
||
|
|
10 -0.314562 1.329780 -0.000000 1.867265 0.784552
|
||
|
|
11 -0.000000 0.000000 -0.151143 0.022844 0.011557
|
||
|
|
12 0.033364 -0.000349 0.000000 0.001113 0.000605
|
||
|
|
13 -0.000349 -0.033364 0.000000 0.001113 0.000605
|
||
|
|
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 -0.075720 0.005734 0.004470
|
||
|
|
19 0.000000 0.000000 0.046368 0.002150 0.001742
|
||
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
|
---------------------------------------------------------------
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 1: 4.253093 eV f = 0.0000 <S**2> = 1.7972
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 2A = 0.654852
|
||
|
|
1A -> 4A = 0.259594
|
||
|
|
1B -> 2B = 0.654852
|
||
|
|
1B -> 4B = 0.259594
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 2: 9.548952 eV f = 0.7500 <S**2> = 0.0506
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 2A = 0.691526
|
||
|
|
1A -> 3A = -0.142127
|
||
|
|
1B -> 2B = -0.691526
|
||
|
|
1B -> 3B = -0.142127
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 3: 11.478522 eV f = 0.0069 <S**2> = 1.9016
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 2A = -0.145458
|
||
|
|
1A -> 3A = -0.685275
|
||
|
|
1B -> 2B = 0.145458
|
||
|
|
1B -> 3B = -0.685275
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 4: 13.522546 eV f = 0.0000 <S**2> = 0.3926
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 3A = -0.674377
|
||
|
|
1A -> 4A = -0.187504
|
||
|
|
1B -> 3B = 0.674377
|
||
|
|
1B -> 4B = -0.187504
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 5: 13.993315 eV f = 0.0000 <S**2> = 1.9368
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 5A = -0.392165
|
||
|
|
1A -> 6A = 0.585376
|
||
|
|
1B -> 6B = 0.699733
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 6: 13.993315 eV f = 0.0000 <S**2> = 1.9368
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 5A = -0.585376
|
||
|
|
1A -> 6A = -0.392165
|
||
|
|
1B -> 5B = 0.699733
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 7: 14.713434 eV f = 0.0000 <S**2> = 1.6088
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 2A = -0.249583
|
||
|
|
1A -> 3A = -0.211141
|
||
|
|
1A -> 4A = 0.621118
|
||
|
|
1B -> 2B = -0.249583
|
||
|
|
1B -> 3B = 0.211141
|
||
|
|
1B -> 4B = 0.621118
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 8: 16.980765 eV f = 0.1016 <S**2> = 0.0593
|
||
|
|
-------------------------------------------------------------
|
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|
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1A -> 4A = -0.705254
|
||
|
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1B -> 4B = 0.705254
|
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||
|
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-------------------------------------------------------------
|
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|
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Excitation n. 9: 17.149749 eV f = 0.7846 <S**2> = 0.0774
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 5A = 0.692628
|
||
|
|
1A -> 6A = 0.130707
|
||
|
|
1B -> 5B = 0.676190
|
||
|
|
1B -> 6B = 0.198959
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
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Excitation n. 10: 17.149749 eV f = 0.7846 <S**2> = 0.0774
|
||
|
|
-------------------------------------------------------------
|
||
|
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1A -> 5A = 0.130707
|
||
|
|
1A -> 6A = -0.692628
|
||
|
|
1B -> 5B = -0.198959
|
||
|
|
1B -> 6B = 0.676190
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 11: 20.650253 eV f = 0.0116 <S**2> = 1.9312
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 7A = 0.699201
|
||
|
|
1B -> 7B = 0.699201
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 12: 22.164899 eV f = 0.0006 <S**2> = 1.9221
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 8A = 0.701979
|
||
|
|
1B -> 8B = 0.703544
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 13: 22.164899 eV f = 0.0006 <S**2> = 1.9221
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 9A = -0.701979
|
||
|
|
1B -> 9B = 0.703544
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 14: 22.519692 eV f = 0.0000 <S**2> = 0.0641
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 7A = -0.704269
|
||
|
|
1B -> 7B = 0.704269
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 15: 23.401731 eV f = 0.0000 <S**2> = 0.0634
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 8A = 0.705865
|
||
|
|
1B -> 8B = -0.703785
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 16: 23.401731 eV f = 0.0000 <S**2> = 0.0634
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 9A = -0.705865
|
||
|
|
1B -> 9B = -0.703785
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 17: 30.763646 eV f = 0.0000 <S**2> = 1.9302
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 10A = -0.696738
|
||
|
|
1B -> 10B = 0.696738
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 18: 31.822455 eV f = 0.0045 <S**2> = 0.1132
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 10A = 0.699161
|
||
|
|
1B -> 10B = 0.699161
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 19: 33.068461 eV f = 0.0017 <S**2> = 1.8519
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 11A = 0.694679
|
||
|
|
1B -> 11B = 0.694679
|
||
|
|
|
||
|
|
-------------------------------------------------------------
|
||
|
|
Excitation n. 20: 35.119364 eV f = 0.0000 <S**2> = 0.5148
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1A -> 11A = -0.656461
|
||
|
|
1A -> 12A = 0.251137
|
||
|
|
1B -> 11B = 0.656461
|
||
|
|
1B -> 12B = -0.251137
|
||
|
|
|
||
|
|
Thomas-Reiche-Kuhn sum rule = 2.446666
|
||
|
|
|
||
|
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
|
||
|
|
Total CPU time for QuAcK = 36.303 seconds
|
||
|
|
|