2644 lines
188 KiB
Plaintext
2644 lines
188 KiB
Plaintext
210 significant shell pairs computed in 0.000118 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.424570 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 2.5511302694
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------------------
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Nuclear repulsion energy = 0.3919831190
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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 = 1.144 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 | -0.9954617686 | -0.5879842662 | 1.000000 |
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| 2 | -1.0327202109 | -0.5267063136 | 0.015695 |
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| 3 | -1.0346104206 | -0.5144277509 | 0.006288 |
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| 4 | -1.0348968544 | -0.5127664681 | 0.005315 |
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| 5 | -1.0351137144 | -0.5135627362 | 0.005256 |
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| 6 | -1.0353397164 | -0.5150396377 | 0.005428 |
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| 7 | -1.0355769293 | -0.5167916525 | 0.005555 |
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| 8 | -1.0358221037 | -0.5187147525 | 0.005625 |
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| 9 | -1.0360709954 | -0.5207705966 | 0.005641 |
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| 10 | -1.0363188630 | -0.5229324859 | 0.005600 |
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| 11 | -1.0365607985 | -0.5251729724 | 0.005502 |
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| 12 | -1.0367920871 | -0.5274617363 | 0.005348 |
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| 13 | -1.0370085629 | -0.5297662974 | 0.005144 |
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| 14 | -1.0372069077 | -0.5320536096 | 0.004895 |
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| 15 | -1.0373848487 | -0.5342918717 | 0.004609 |
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| 16 | -1.0375412311 | -0.5364522162 | 0.004297 |
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| 17 | -1.0376759666 | -0.5385100599 | 0.003966 |
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| 18 | -1.0377898817 | -0.5404459889 | 0.003628 |
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| 19 | -1.0378845014 | -0.5422461417 | 0.003290 |
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| 20 | -1.0379618110 | -0.5439021296 | 0.002961 |
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| 21 | -1.0380240288 | -0.5454105857 | 0.002645 |
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| 22 | -1.0380734166 | -0.5467724635 | 0.002348 |
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| 23 | -1.0381121363 | -0.5479922036 | 0.002072 |
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| 24 | -1.0381421570 | -0.5490768728 | 0.001819 |
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| 25 | -1.0381652042 | -0.5500353521 | 0.001589 |
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| 26 | -1.0381827444 | -0.5508776233 | 0.001383 |
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| 27 | -1.0381959914 | -0.5516141776 | 0.001200 |
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| 28 | -1.0382059294 | -0.5522555528 | 0.001037 |
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| 29 | -1.0382133417 | -0.5528119907 | 0.000894 |
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| 30 | -1.0382188422 | -0.5532931998 | 0.000769 |
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| 31 | -1.0382229063 | -0.5537082047 | 0.000660 |
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| 32 | -1.0382258978 | -0.5540652651 | 0.000566 |
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| 33 | -1.0382280926 | -0.5543718453 | 0.000484 |
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| 34 | -1.0382296985 | -0.5546346220 | 0.000414 |
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| 35 | -1.0382308706 | -0.5548595167 | 0.000354 |
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| 36 | -1.0382317244 | -0.5550517441 | 0.000302 |
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| 37 | -1.0382323453 | -0.5552158698 | 0.000257 |
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| 38 | -1.0382327961 | -0.5553558712 | 0.000219 |
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| 39 | -1.0382331230 | -0.5554751993 | 0.000186 |
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| 40 | -1.0382333598 | -0.5555768379 | 0.000159 |
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| 41 | -1.0382335312 | -0.5556633594 | 0.000135 |
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| 42 | -1.0382336551 | -0.5557369761 | 0.000115 |
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| 43 | -1.0382337446 | -0.5557995866 | 0.000097 |
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| 44 | -1.0382338093 | -0.5558528174 | 0.000083 |
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| 45 | -1.0382338560 | -0.5558980602 | 0.000070 |
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| 46 | -1.0382338897 | -0.5559365037 | 0.000060 |
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| 47 | -1.0382339140 | -0.5559691626 | 0.000051 |
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| 48 | -1.0382339315 | -0.5559969022 | 0.000043 |
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| 49 | -1.0382339442 | -0.5560204599 | 0.000037 |
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| 50 | -1.0382339533 | -0.5560404633 | 0.000031 |
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| 51 | -1.0382339598 | -0.5560574468 | 0.000026 |
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| 52 | -1.0382339646 | -0.5560718650 | 0.000022 |
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| 53 | -1.0382339680 | -0.5560841042 | 0.000019 |
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| 54 | -1.0382339704 | -0.5560944932 | 0.000016 |
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| 55 | -1.0382339722 | -0.5561033110 | 0.000014 |
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| 56 | -1.0382339735 | -0.5561107949 | 0.000012 |
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| 57 | -1.0382339744 | -0.5561171465 | 0.000010 |
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| 58 | -1.0382339751 | -0.5561225369 | 0.000008 |
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| 59 | -1.0382339755 | -0.5561271113 | 0.000007 |
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| 60 | -1.0382339759 | -0.5561309932 | 0.000006 |
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| 61 | -1.0382339761 | -0.5561342874 | 0.000005 |
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| 62 | -1.0382339763 | -0.5561370828 | 0.000004 |
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| 63 | -1.0382339764 | -0.5561394548 | 0.000004 |
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| 64 | -1.0382339765 | -0.5561414677 | 0.000003 |
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| 65 | -1.0382339766 | -0.5561431756 | 0.000003 |
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| 66 | -1.0382339766 | -0.5561446249 | 0.000002 |
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| 67 | -1.0382339767 | -0.5561458547 | 0.000002 |
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| 68 | -1.0382339767 | -0.5561468981 | 0.000002 |
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| 69 | -1.0382339767 | -0.5561477836 | 0.000001 |
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| 70 | -1.0382339767 | -0.5561485348 | 0.000001 |
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| 71 | -1.0382339767 | -0.5561491723 | 0.000001 |
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| 72 | -1.0382339767 | -0.5561497132 | 0.000001 |
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| 73 | -1.0382339767 | -0.5561501722 | 0.000001 |
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| 74 | -1.0382339767 | -0.5561505616 | 0.000001 |
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| 75 | -1.0382339767 | -0.5561508920 | 0.000001 |
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| 76 | -1.0382339767 | -0.5561511724 | 0.000000 |
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| 77 | -1.0382339768 | -0.5561514103 | 0.000000 |
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| 78 | -1.0382339768 | -0.5561516121 | 0.000000 |
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| 79 | -1.0382339768 | -0.5561517834 | 0.000000 |
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| 80 | -1.0382339768 | -0.5561519287 | 0.000000 |
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| 81 | -1.0382339768 | -0.5561520520 | 0.000000 |
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| 82 | -1.0382339768 | -0.5561521567 | 0.000000 |
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| 83 | -1.0382339768 | -0.5561522454 | 0.000000 |
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| 84 | -1.0382339768 | -0.5561523208 | 0.000000 |
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| 85 | -1.0382339768 | -0.5561523847 | 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: -1.8817344759 au
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One-electron a energy: -0.9408672380 au
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One-electron b energy: -0.9408672380 au
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Kinetic energy: 0.8640592089 au
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Kinetic a energy: 0.4320296044 au
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Kinetic b energy: 0.4320296044 au
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Potential energy: -2.7457936848 au
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Potential a energy: -1.3728968424 au
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Potential b energy: -1.3728968424 au
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-------------------------------------------------
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Two-electron energy: 0.4515173802 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.4515173802 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 1.0076697648 au
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Hartree aa energy: 0.2780761923 au
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Hartree ab energy: 0.4515173802 au
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Hartree bb energy: 0.2780761923 au
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Exchange energy: -0.5561523847 au
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Exchange a energy: -0.2780761923 au
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Exchange b energy: -0.2780761923 au
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-------------------------------------------------
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Electronic energy: -1.4302170958 au
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Nuclear repulsion: 0.3919831190 au
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UHF energy: -1.0382339768 au
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-------------------------------------------------
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UHF HOMO a energy: -13.315887 eV
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UHF LUMO a energy: 1.956878 eV
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UHF HOMOa-LUMOa gap: 15.272765 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.315887 eV
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UHF LUMO b energy: 1.956878 eV
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UHF HOMOb-LUMOb gap : 15.272765 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.529867
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<S**2> (exact) : 0.000000
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<S**2> : 0.335123
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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0.000000 0.000000 0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 -0.38271046 -0.68991316 0.10063846 -0.15945178 0.00000000
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2 0.02499824 -0.03146830 0.15206509 0.31202475 0.00000000
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3 0.06712811 0.67086180 -1.28963485 -2.48105221 0.00000000
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4 0.04583643 -1.25674166 0.45710557 2.50520203 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.25365665
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.35900008
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7 -0.00521135 -0.03096514 -0.07523777 0.10663842 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.91842307
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.29984353
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10 0.00458039 0.12431731 0.27221369 -0.39230681 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.46426869
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.65707915
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13 -0.02284423 -0.03675047 -0.11178800 0.21080354 0.00000000
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14 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00198352
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17 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280727
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19 -0.00165352 -0.00685820 0.01058071 0.01736034 0.00000000
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20 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834869
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23 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.01181590
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25 -0.00474111 -0.06601660 0.14611421 0.25253791 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.36929510
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.23374204
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28 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.16515379
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.16800308
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.52266310
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|
33 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.23777464
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|
35 -0.00539680 -0.04791729 -0.11402742 0.15545570 0.00000000
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|
36 -0.88122639 0.39977956 0.09500408 0.16600352 0.00000000
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37 0.01482103 0.02551060 0.23127388 -0.15247815 0.00000000
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38 0.02518653 -0.25426270 -2.18850108 1.44721475 0.00000000
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|
39 0.00430420 0.91998259 1.78783383 -1.97861592 0.00000000
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|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.29425582
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41646006
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42 0.00352779 -0.01937569 0.02040646 0.16081930 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.06007947
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.50032973
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45 -0.00614978 0.09252671 -0.06598658 -0.57947939 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.57671647
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.81622641
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48 0.01735431 0.01218642 0.03069947 0.31813900 0.00000000
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49 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
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|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178757
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|
52 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00252994
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54 -0.00121129 0.00213649 0.01779104 -0.01021025 0.00000000
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55 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00745508
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|
58 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01055117
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60 -0.00371588 0.02413726 0.23135455 -0.13510680 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.42746064
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27055740
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63 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.19116621
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.19393991
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67 0.00000000 0.00000000 0.00000000 0.00000000 -0.60498474
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68 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27448301
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70 0.00462737 -0.03307180 0.03237788 0.23584155 0.00000000
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6 7 8 9 10
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1 0.00000000 0.12148169 0.00000000 0.00000000 0.37742840
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2 0.00000000 0.10122634 0.00000000 0.00000000 -0.24830923
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3 0.00000000 -1.23301436 0.00000000 0.00000000 1.95136083
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4 0.00000000 0.40774882 0.00000000 0.00000000 0.99184360
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5 -0.35900008 0.00000000 0.05230859 0.66848395 0.00000000
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6 -0.25365665 0.00000000 -0.66848395 0.05230859 0.00000000
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|
7 0.00000000 0.55112897 0.00000000 0.00000000 0.77787734
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8 1.29984353 0.00000000 -0.19104518 -2.44148508 0.00000000
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|
9 0.91842307 0.00000000 2.44148508 -0.19104518 0.00000000
|
|
10 0.00000000 -1.99232475 0.00000000 0.00000000 -2.91746145
|
|
11 -0.65707915 0.00000000 0.11619855 1.48497354 0.00000000
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12 -0.46426869 0.00000000 -1.48497354 0.11619855 0.00000000
|
|
13 0.00000000 1.04369923 0.00000000 0.00000000 3.08118208
|
|
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16 17 18 19 20
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21 22 23 24 25
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70 0.00000000 0.00000000 0.00000000 2.25719648 1.19754952
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26 27 28 29 30
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2 0.00000000 0.00000000 -0.24293953 -0.21613967 0.23780274
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68 -1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 1.05946868 -1.39273159 1.51238853 0.03512985
|
|
70 -3.68051705 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 8.02197602 10.29286728 1.42002029 -54.29175641 -57.15818075
|
|
2 -1.26168388 -2.41033907 -0.47597551 26.39956729 27.35463709
|
|
3 -5.41625367 -6.53498499 -0.37426699 31.77344896 34.51660525
|
|
4 -2.04873335 -2.78192684 -0.12971120 15.38432903 15.83117294
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -1.96272414 -0.52575550 -0.65396586 0.10137692 0.66291084
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 7.48328072 1.76552466 -0.46858571 -0.16467020 -2.71571355
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.03424738 0.02880112 1.14929966 -0.05441656 0.48242971
|
|
14 -0.43922549 -0.26239494 0.06023027 -3.51109963 -3.66612220
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.43922549 -0.26239494 0.06023027 -3.51109963 -3.66612220
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.46350498 -0.84508222 0.05410288 -3.48130150 -3.61974307
|
|
20 0.52221833 0.47835533 0.02445840 -3.25595183 -3.54058604
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.52221833 0.47835533 0.02445840 -3.25595183 -3.54058604
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 2.08037734 1.01761433 1.87218596 -3.27510158 -3.77686620
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -1.64792778 -0.57814223 0.09719155 0.13600307 0.48898207
|
|
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 -1.64792778 -0.57814223 0.09719155 0.13600307 0.48898207
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -2.66327498 -0.68985343 1.96207614 0.02359194 1.24405381
|
|
36 -9.72487435 8.60551179 -1.41865145 -54.57634667 56.88394050
|
|
37 1.68003278 -2.12876345 0.47747349 26.53619148 -27.22178583
|
|
38 6.49450965 -5.40975664 0.37105847 31.94577447 -34.35643106
|
|
39 2.50971731 -2.34867952 0.12990068 15.46309477 -15.75341908
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -2.01732091 0.19501954 -0.66701584 -0.10460808 0.66252290
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 7.59759408 -0.51805258 -0.36972294 0.17819287 -2.71522591
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.01721178 -0.03012665 1.14214259 0.05186083 0.48274863
|
|
49 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.62476206 -0.73871207 -0.05429896 -3.49944106 3.60235988
|
|
55 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -2.24481376 0.64221895 -1.87214056 -3.29384249 3.76047505
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
|
|
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 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -2.69449037 0.24875707 1.90674570 -0.03004654 1.24407802
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -0.88122639 -0.39977956 0.09500408 0.16600352 0.00000000
|
|
2 0.01482103 -0.02551060 0.23127388 -0.15247815 0.00000000
|
|
3 0.02518653 0.25426270 -2.18850108 1.44721475 0.00000000
|
|
4 0.00430420 -0.91998259 1.78783383 -1.97861592 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.16464489
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.48261530
|
|
7 -0.00352779 -0.01937569 -0.02040646 -0.16081930 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.59314602
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.73865914
|
|
10 0.00614978 0.09252671 0.06598658 0.57947939 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.32269003
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.94588508
|
|
13 -0.01735431 0.01218642 -0.03069947 -0.31813900 0.00000000
|
|
14 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00100020
|
|
17 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00293183
|
|
19 -0.00121129 -0.00213649 0.01779104 -0.01021025 0.00000000
|
|
20 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417134
|
|
23 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222724
|
|
25 -0.00371588 -0.02413726 0.23135455 -0.13510680 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.23917695
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.31353581
|
|
28 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.10696318
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.10851515
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.70108738
|
|
33 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.31808501
|
|
35 -0.00462737 -0.03307180 -0.03237788 -0.23584155 0.00000000
|
|
36 -0.38271046 0.68991316 0.10063846 -0.15945178 0.00000000
|
|
37 0.02499824 0.03146830 0.15206509 0.31202475 0.00000000
|
|
38 0.06712811 -0.67086180 -1.28963485 -2.48105221 0.00000000
|
|
39 0.04583643 1.25674166 0.45710557 2.50520203 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14192845
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.41602773
|
|
42 0.00521135 -0.03096514 0.07523777 -0.10663842 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.51388505
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.50632543
|
|
45 -0.00458039 0.12431731 -0.27221369 0.39230681 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.25977215
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.76145706
|
|
48 0.02284423 -0.03675047 0.11178800 -0.21080354 0.00000000
|
|
49 -0.00087543 0.00698557 0.01307930 0.01845619 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110984
|
|
52 -0.00087543 0.00698557 0.01307930 0.01845619 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00325321
|
|
54 -0.00165352 0.00685820 0.01058071 0.01736034 0.00000000
|
|
55 -0.00035840 0.06944507 0.14860017 0.26120190 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00467134
|
|
58 -0.00035840 0.06944507 0.14860017 0.26120190 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01369287
|
|
60 -0.00474111 0.06601660 0.14611421 0.25253791 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.20663160
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.27087228
|
|
63 0.00200785 -0.02144787 0.04467369 -0.07040371 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09240846
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09400273
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.60568884
|
|
68 0.00200785 -0.02144787 0.04467369 -0.07040371 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.27554547
|
|
70 0.00539680 -0.04791729 0.11402742 -0.15545570 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 -0.17856138 0.00000000 0.00000000 -0.58587652
|
|
2 0.00000000 -0.06940590 0.00000000 0.00000000 0.12477388
|
|
3 0.00000000 0.99339520 0.00000000 0.00000000 -1.42925545
|
|
4 0.00000000 -0.36835059 0.00000000 0.00000000 -1.04291941
|
|
5 -0.48261530 0.00000000 0.02376955 -0.56609236 0.00000000
|
|
6 0.16464489 0.00000000 -0.56609236 -0.02376955 0.00000000
|
|
7 0.00000000 -0.56855306 0.00000000 0.00000000 -0.70457707
|
|
8 1.73865914 0.00000000 -0.08651007 2.06031232 0.00000000
|
|
9 -0.59314602 0.00000000 2.06031232 0.08651007 0.00000000
|
|
10 0.00000000 2.04898260 0.00000000 0.00000000 2.64187940
|
|
11 -0.94588508 0.00000000 0.05561946 -1.32462561 0.00000000
|
|
12 0.32269003 0.00000000 -1.32462561 -0.05561946 0.00000000
|
|
13 0.00000000 -1.18029781 0.00000000 0.00000000 -2.97621205
|
|
14 0.00000000 -0.00585602 0.00000000 0.00000000 -0.01652505
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00293183 0.00000000 -0.00009723 0.00231569 0.00000000
|
|
17 0.00000000 -0.00585602 0.00000000 0.00000000 -0.01652505
|
|
18 0.00100020 0.00000000 0.00231569 0.00009723 0.00000000
|
|
19 0.00000000 -0.01736773 0.00000000 0.00000000 0.02395722
|
|
20 0.00000000 -0.08672277 0.00000000 0.00000000 0.04182918
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01222724 0.00000000 0.00028135 -0.00670063 0.00000000
|
|
23 0.00000000 -0.08672277 0.00000000 0.00000000 0.04182918
|
|
24 -0.00417134 0.00000000 -0.00670063 -0.00028135 0.00000000
|
|
25 0.00000000 -0.08660399 0.00000000 0.00000000 -0.15566286
|
|
26 -0.70108738 0.00000000 0.03441481 -0.81961861 0.00000000
|
|
27 0.10696318 0.00000000 -0.36654459 -0.01539077 0.00000000
|
|
28 0.00000000 -0.36229764 0.00000000 0.00000000 -0.45020298
|
|
29 -0.31353581 0.00000000 0.01539077 -0.36654459 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.31808501 0.00000000 0.01533308 -0.36517060 0.00000000
|
|
32 0.23917695 0.00000000 -0.81961861 -0.03441481 0.00000000
|
|
33 0.00000000 -0.36229764 0.00000000 0.00000000 -0.45020298
|
|
34 0.10851515 0.00000000 -0.36517060 -0.01533308 0.00000000
|
|
35 0.00000000 -0.83012491 0.00000000 0.00000000 -1.02305790
|
|
36 0.00000000 -0.12148169 0.00000000 0.00000000 0.37742840
|
|
37 0.00000000 -0.10122634 0.00000000 0.00000000 -0.24830923
|
|
38 0.00000000 1.23301436 0.00000000 0.00000000 1.95136083
|
|
39 0.00000000 -0.40774882 0.00000000 0.00000000 0.99184360
|
|
40 -0.41602773 0.00000000 -0.02812986 0.66993708 0.00000000
|
|
41 0.14192845 0.00000000 0.66993708 0.02812986 0.00000000
|
|
42 0.00000000 0.55112897 0.00000000 0.00000000 -0.77787734
|
|
43 1.50632543 0.00000000 0.10273790 -2.44679231 0.00000000
|
|
44 -0.51388505 0.00000000 -2.44679231 -0.10273790 0.00000000
|
|
45 0.00000000 -1.99232475 0.00000000 0.00000000 2.91746145
|
|
46 -0.76145706 0.00000000 -0.06248781 1.48820153 0.00000000
|
|
47 0.25977215 0.00000000 1.48820153 0.06248781 0.00000000
|
|
48 0.00000000 1.04369923 0.00000000 0.00000000 -3.08118208
|
|
49 0.00000000 -0.00618722 0.00000000 0.00000000 0.01196090
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00325321 0.00000000 -0.00009149 0.00217881 0.00000000
|
|
52 0.00000000 -0.00618722 0.00000000 0.00000000 0.01196090
|
|
53 -0.00110984 0.00000000 0.00217881 0.00009149 0.00000000
|
|
54 0.00000000 -0.01939367 0.00000000 0.00000000 -0.02729413
|
|
55 0.00000000 -0.10639414 0.00000000 0.00000000 -0.12155570
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.01369287 0.00000000 0.00035267 -0.00839909 0.00000000
|
|
58 0.00000000 -0.10639414 0.00000000 0.00000000 -0.12155570
|
|
59 0.00467134 0.00000000 -0.00839909 -0.00035267 0.00000000
|
|
60 0.00000000 -0.09955382 0.00000000 0.00000000 0.08235831
|
|
61 -0.60568884 0.00000000 -0.04080860 0.97189215 0.00000000
|
|
62 0.09240846 0.00000000 0.43464338 0.01825016 0.00000000
|
|
63 0.00000000 0.35160457 0.00000000 0.00000000 -0.49616540
|
|
64 -0.27087228 0.00000000 -0.01825016 0.43464338 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.27554547 0.00000000 -0.01823211 0.43421351 0.00000000
|
|
67 0.20663160 0.00000000 0.97189215 0.04080860 0.00000000
|
|
68 0.00000000 0.35160457 0.00000000 0.00000000 -0.49616540
|
|
69 0.09400273 0.00000000 0.43421351 0.01823211 0.00000000
|
|
70 0.00000000 0.80599859 0.00000000 0.00000000 -1.13229835
|
|
11 12 13 14 15
|
|
1 2.42100778 -1.28043166 -0.43388205 0.00000000 0.00000000
|
|
2 1.30479756 -0.93841379 -0.09786102 0.00000000 0.00000000
|
|
3 -6.37098116 5.06437265 0.86469706 0.00000000 0.00000000
|
|
4 0.50847689 -0.66594979 -0.08437756 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.48284149 0.37591856
|
|
6 0.00000000 0.00000000 0.00000000 -0.37591856 1.48284149
|
|
7 -0.27128744 -0.02954004 -1.48049336 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -5.62896460 -1.42701176
|
|
9 0.00000000 0.00000000 0.00000000 1.42701176 -5.62896460
|
|
10 1.04155086 0.10600864 5.65436868 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.06573635 0.27017727
|
|
12 0.00000000 0.00000000 0.00000000 -0.27017727 1.06573635
|
|
13 -0.74423392 1.17482935 -1.28811775 0.00000000 0.00000000
|
|
14 0.05011968 -0.01522444 -0.00267234 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.02979720 0.00755396
|
|
17 0.05011968 -0.01522444 -0.00267234 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.00755396 0.02979720
|
|
19 0.05295095 -0.04126208 -0.03201506 0.00000000 0.00000000
|
|
20 0.90306129 -0.58827703 -0.10540530 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 -0.22291674 -0.05651214
|
|
23 0.90306129 -0.58827703 -0.10540530 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.05651214 -0.22291674
|
|
25 0.85989233 -0.40333139 -0.09340093 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 2.18761816 0.55458811
|
|
27 0.00000000 0.00000000 0.00000000 -0.24801934 0.97833258
|
|
28 -0.16318264 -0.02103493 -0.95953319 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.97833258 0.24801934
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.99531766 0.25232527
|
|
32 0.00000000 0.00000000 0.00000000 -0.55458811 2.18761816
|
|
33 -0.16318264 -0.02103493 -0.95953319 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.25232527 0.99531766
|
|
35 -0.41148711 -0.05584929 -2.20845212 0.00000000 0.00000000
|
|
36 1.39311212 2.45645881 -0.49538587 0.00000000 0.00000000
|
|
37 0.53788465 1.48732983 -0.14105042 0.00000000 0.00000000
|
|
38 -2.26434883 -7.64367616 1.08345718 0.00000000 0.00000000
|
|
39 0.10154976 0.81137588 -0.04382604 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 1.26317926 0.32023148
|
|
41 0.00000000 0.00000000 0.00000000 -0.32023148 1.26317926
|
|
42 0.14327379 0.13257975 1.41492226 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -4.77688652 -1.21099949
|
|
44 0.00000000 0.00000000 0.00000000 1.21099949 -4.77688652
|
|
45 -0.54952025 -0.51817992 -5.37802163 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.85362670 0.21640487
|
|
47 0.00000000 0.00000000 0.00000000 -0.21640487 0.85362670
|
|
48 -0.38699640 1.31936939 1.12203925 0.00000000 0.00000000
|
|
49 0.03546438 0.04218540 -0.00230390 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 -0.03050723 -0.00773396
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26 27 28 29 30
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31 32 33 34 35
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49 0.67181220 -0.01654420 -0.82170605 0.00000000 0.00000000
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50 -0.00302412 0.94882442 -0.01910360 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.34124983 0.76644915
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52 -0.67181220 0.01654420 0.82170605 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.76644915 -0.34124983
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.29900233 0.00887897 0.44099459 0.00000000 0.00000000
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56 0.00134594 -0.50921670 0.01025255 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.14517904 -0.32607300
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58 0.29900233 -0.00887897 -0.44099459 0.00000000 0.00000000
|
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59 0.00000000 0.00000000 0.00000000 0.32607300 0.14517904
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.01615737 0.03628954
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62 0.00000000 0.00000000 0.00000000 -0.01622918 -0.00722579
|
|
63 -0.03932692 -0.00146170 -0.07259864 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.00722579 0.01622918
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65 0.00017703 0.08382969 -0.00168782 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 -0.02377333 0.05339505
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67 0.00000000 0.00000000 0.00000000 -0.03628954 -0.01615737
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68 0.03932692 0.00146170 0.07259864 0.00000000 0.00000000
|
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69 0.00000000 0.00000000 0.00000000 -0.05339505 -0.02377333
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.12940253 4.47245335 3.35120099
|
|
2 0.00000000 0.00000000 -0.08111148 -0.71596215 -1.06286429
|
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3 0.00000000 0.00000000 1.51309864 -3.34717143 -3.50866954
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4 0.00000000 0.00000000 0.06420127 -1.16456245 -0.73752982
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5 -0.22352531 0.12472286 0.00000000 0.00000000 0.00000000
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6 0.12472286 0.22352531 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.52247854 0.45083729 3.55084231
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8 0.83209488 -0.46429306 0.00000000 0.00000000 0.00000000
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9 -0.46429306 -0.83209488 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -2.64328427 -1.51403508 -13.83855859
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11 0.19338822 -0.10790694 0.00000000 0.00000000 0.00000000
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12 -0.10790694 -0.19338822 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 1.30221501 -0.17419938 -0.63581317
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14 0.00000000 0.00000000 0.34235236 -0.59649158 -0.27063535
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.73592665 0.41063302 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.34235236 -0.59649158 -0.27063535
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18 0.41063302 0.73592665 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.97661460 0.70275137 0.31727825
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20 0.00000000 0.00000000 -0.46602043 0.71032170 0.52161704
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.74410874 -0.41519848 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.46602043 0.71032170 0.52161704
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24 -0.41519848 -0.74410874 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.60475743 -0.37533405 -2.81119954
|
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26 -0.62197871 0.34705225 0.00000000 0.00000000 0.00000000
|
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27 0.15520649 0.27815734 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.68431030 0.59394679 3.23499846
|
|
29 -0.27815734 0.15520649 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.22826423 -0.12736708 0.00000000 0.00000000 0.00000000
|
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32 0.34705225 0.62197871 0.00000000 0.00000000 0.00000000
|
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33 0.00000000 0.00000000 0.68431030 0.59394679 3.23499846
|
|
34 -0.12736708 -0.22826423 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 1.22554019 0.53874899 4.89120804
|
|
36 0.00000000 0.00000000 -0.21267445 3.88565513 -3.73296977
|
|
37 0.00000000 0.00000000 0.08724773 -0.55860954 1.11278137
|
|
38 0.00000000 0.00000000 -1.44531567 -2.85355416 3.79426799
|
|
39 0.00000000 0.00000000 -0.04249508 -1.03262480 0.83879552
|
|
40 0.22086208 -0.12323683 0.00000000 0.00000000 0.00000000
|
|
41 -0.12323683 -0.22086208 0.00000000 0.00000000 0.00000000
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|
42 0.00000000 0.00000000 0.52468954 -0.06034561 3.55000033
|
|
43 -0.81419153 0.45430334 0.00000000 0.00000000 0.00000000
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44 0.45430334 0.81419153 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -2.61536708 -0.02762076 -13.74448741
|
|
46 -0.19346877 0.10795188 0.00000000 0.00000000 0.00000000
|
|
47 0.10795188 0.19346877 0.00000000 0.00000000 0.00000000
|
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48 0.00000000 0.00000000 1.29079848 0.14186470 -0.66868065
|
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49 0.00000000 0.00000000 -0.32327362 -0.56506229 0.33626820
|
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.79392865 0.44299703 0.00000000 0.00000000 0.00000000
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|
52 0.00000000 0.00000000 -0.32327362 -0.56506229 0.33626820
|
|
53 0.44299703 0.79392865 0.00000000 0.00000000 0.00000000
|
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54 0.00000000 0.00000000 0.94613713 0.70593741 -0.40514741
|
|
55 0.00000000 0.00000000 0.44442912 0.64845410 -0.59248788
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.76954299 -0.42939030 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.44442912 0.64845410 -0.59248788
|
|
59 -0.42939030 -0.76954299 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.58842799 -0.11237684 2.84879644
|
|
61 0.61610222 -0.34377328 0.00000000 0.00000000 0.00000000
|
|
62 -0.15374009 -0.27552929 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.68767508 -0.22823434 3.23717151
|
|
64 0.27552929 -0.15374009 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.23661447 0.13202636 0.00000000 0.00000000 0.00000000
|
|
67 -0.34377328 -0.61610222 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.68767508 -0.22823434 3.23717151
|
|
69 0.13202636 0.23661447 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 1.20175708 0.01449404 4.82272514
|
|
61 62 63 64 65
|
|
1 0.43550200 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
2 -0.08301724 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -0.43702326 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.07447284 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.57307350 -0.87845269 -0.21433666 -0.95948307
|
|
6 0.00000000 0.87845269 -0.57307350 0.95948307 -0.21433666
|
|
7 1.13526794 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 3.83116989 5.87272221 1.32920059 5.95019740
|
|
9 0.00000000 -5.87272221 3.83116989 -5.95019740 1.32920059
|
|
10 -6.78531267 0.00000000 0.00000000 0.00000000 0.00000000
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|
11 0.00000000 -0.27195030 -0.41686707 -0.11729085 -0.52505523
|
|
12 0.00000000 0.41686707 -0.27195030 0.52505523 -0.11729085
|
|
13 0.53457309 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.04578338 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00942172 -0.01444236 0.00843908 0.03777773
|
|
17 0.04578338 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.01444236 -0.00942172 -0.03777773 0.00843908
|
|
19 -0.00402114 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.04922127 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00440405 -0.00675087 -0.00245832 -0.01100474
|
|
23 0.04922127 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00675087 -0.00440405 0.01100474 -0.00245832
|
|
25 0.07498930 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -2.16414266 -3.31737016 -0.72969796 -3.26650993
|
|
27 0.00000000 1.48357304 -0.96783402 1.46082765 -0.32633085
|
|
28 1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 -0.96783402 -1.48357304 -0.32633085 -1.46082765
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.95611640 -1.46561134 -0.32981110 -1.47640706
|
|
32 0.00000000 3.31737016 -2.16414266 3.26650993 -0.72969796
|
|
33 1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 1.46561134 -0.95611640 1.47640706 -0.32981110
|
|
35 3.68051705 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.66105855 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -0.12908777 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -0.61780621 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -0.13403554 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 -0.43032355 -0.65963420 0.25928424 1.16069195
|
|
41 0.00000000 0.65963420 -0.43032355 -1.16069195 0.25928424
|
|
42 -1.19681537 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 2.95168474 4.52457736 -1.63930207 -7.33837390
|
|
44 0.00000000 -4.52457736 2.95168474 7.33837390 -1.63930207
|
|
45 6.99133822 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 -0.19563846 -0.29989021 0.13859244 0.62041228
|
|
47 0.00000000 0.29989021 -0.19563846 -0.62041228 0.13859244
|
|
48 -0.50435208 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.03176315 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.01474378 0.02260043 0.00751183 0.03362690
|
|
52 0.03176315 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 -0.02260043 0.01474378 -0.03362690 0.00751183
|
|
54 -0.01413931 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.06894528 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00219279 0.00336129 -0.00282810 -0.01266003
|
|
58 0.06894528 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 -0.00336129 0.00219279 0.01266003 -0.00282810
|
|
60 0.01313262 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 -1.68061549 -2.57618121 0.90573411 4.05453985
|
|
62 0.00000000 1.15210326 -0.75159410 -1.81324534 0.40505661
|
|
63 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 -0.75159410 -1.15210326 0.40505661 1.81324534
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.73756909 -1.13060463 0.40739433 1.82371021
|
|
67 0.00000000 2.57618121 -1.68061549 -4.05453985 0.90573411
|
|
68 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 1.13060463 -0.73756909 -1.82371021 0.40739433
|
|
70 -3.71976869 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 9.72487435 -8.60551179 -1.41865145 -54.57634667 -56.88394051
|
|
2 -1.68003278 2.12876345 0.47747349 26.53619148 27.22178583
|
|
3 -6.49450965 5.40975664 0.37105847 31.94577447 34.35643107
|
|
4 -2.50971731 2.34867952 0.12990068 15.46309477 15.75341908
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -2.01732091 0.19501954 0.66701584 0.10460808 0.66252290
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 7.59759408 -0.51805258 0.36972294 -0.17819287 -2.71522591
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.01721178 -0.03012665 -1.14214259 -0.05186083 0.48274863
|
|
14 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.62476206 0.73871207 -0.05429896 -3.49944106 -3.60235988
|
|
20 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 2.24481376 -0.64221895 -1.87214056 -3.29384249 -3.76047505
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
|
|
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 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -2.69449037 0.24875707 -1.90674570 0.03004654 1.24407802
|
|
36 -8.02197602 -10.29286728 1.42002029 -54.29175641 57.15818075
|
|
37 1.26168388 2.41033907 -0.47597551 26.39956729 -27.35463709
|
|
38 5.41625367 6.53498499 -0.37426699 31.77344896 -34.51660525
|
|
39 2.04873335 2.78192684 -0.12971120 15.38432903 -15.83117294
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -1.96272414 -0.52575550 0.65396586 -0.10137692 0.66291084
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 7.48328072 1.76552466 0.46858571 0.16467020 -2.71571355
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.03424738 0.02880112 -1.14929966 0.05441656 0.48242971
|
|
49 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.46350498 0.84508222 0.05410288 -3.48130150 3.61974307
|
|
55 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -2.08037734 -1.01761433 1.87218596 -3.27510158 3.77686620
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
|
|
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 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -2.66327498 -0.68985343 -1.96207614 -0.02359194 1.24405381
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48934983
|
|
2 0.07191394
|
|
3 0.23861193
|
|
4 0.35680429
|
|
5 0.43331838
|
|
6 0.43331838
|
|
7 0.62647079
|
|
8 0.67303263
|
|
9 0.67303263
|
|
10 0.97161958
|
|
11 1.15131226
|
|
12 1.23852775
|
|
13 1.73225349
|
|
14 1.73542189
|
|
15 1.73542189
|
|
16 1.94412862
|
|
17 1.94412862
|
|
18 1.98970015
|
|
19 1.98970015
|
|
20 2.04662657
|
|
21 2.04662657
|
|
22 2.27543310
|
|
23 2.27543310
|
|
24 2.35833211
|
|
25 2.72368995
|
|
26 2.85671372
|
|
27 2.85671372
|
|
28 3.08223764
|
|
29 3.13576611
|
|
30 3.93152900
|
|
31 4.43385912
|
|
32 4.43385912
|
|
33 4.45108055
|
|
34 4.55290680
|
|
35 4.55290680
|
|
36 4.98557540
|
|
37 5.68605595
|
|
38 5.68605595
|
|
39 5.72129903
|
|
40 5.72129903
|
|
41 6.00456724
|
|
42 6.00456724
|
|
43 6.13915853
|
|
44 6.13915853
|
|
45 6.30599267
|
|
46 6.55906991
|
|
47 6.55906991
|
|
48 7.63940860
|
|
49 7.63940860
|
|
50 8.09489862
|
|
51 8.09489862
|
|
52 8.24465327
|
|
53 8.24465327
|
|
54 8.29718470
|
|
55 8.29718470
|
|
56 8.60311174
|
|
57 8.60311174
|
|
58 8.62733856
|
|
59 9.07771660
|
|
60 9.21333265
|
|
61 9.64221965
|
|
62 9.68045387
|
|
63 9.68045387
|
|
64 9.79409634
|
|
65 9.79409634
|
|
66 9.80610225
|
|
67 9.97659696
|
|
68 10.75374166
|
|
69 22.61256424
|
|
70 23.99460212
|
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---------------------------------------
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UHF spin-down orbital energies
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---------------------------------------
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1
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1 -0.48934983
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2 0.07191394
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3 0.23861193
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4 0.35680429
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5 0.43331838
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6 0.43331838
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7 0.62647079
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8 0.67303263
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9 0.67303263
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10 0.97161958
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11 1.15131226
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12 1.23852775
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13 1.73225349
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14 1.73542189
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15 1.73542189
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16 1.94412862
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17 1.94412862
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18 1.98970015
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19 1.98970015
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20 2.04662657
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21 2.04662657
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22 2.27543310
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23 2.27543310
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24 2.35833211
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25 2.72368995
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26 2.85671372
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27 2.85671372
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28 3.08223764
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29 3.13576611
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30 3.93152900
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31 4.43385912
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32 4.43385912
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33 4.45108055
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34 4.55290680
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35 4.55290680
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36 4.98557540
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37 5.68605595
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38 5.68605595
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39 5.72129903
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40 5.72129903
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41 6.00456724
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42 6.00456724
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43 6.13915853
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44 6.13915853
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45 6.30599267
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46 6.55906991
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47 6.55906991
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48 7.63940860
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49 7.63940860
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50 8.09489862
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51 8.09489862
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52 8.24465327
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53 8.24465327
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54 8.29718470
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55 8.29718470
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56 8.60311174
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57 8.60311174
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58 8.62733856
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59 9.07771660
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60 9.21333265
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61 9.64221965
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62 9.68045387
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63 9.68045387
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64 9.79409634
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65 9.79409634
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66 9.80610225
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67 9.97659696
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68 10.75374166
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69 22.61256424
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70 23.99460212
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Total CPU time for UHF = 6.848 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 15.070 seconds
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************************************************
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| Configuration Interaction Singles |
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************************************************
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-------------------------------------------------------------
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UCIS calculation: spin-conserved manifold
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-------------------------------------------------------------
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| State | Excitation energy (au) | Excitation energy (eV) |
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-------------------------------------------------------------
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| 1 | 0.192823 | 5.246980 |
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| 2 | 0.339290 | 9.232554 |
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| 3 | 0.433238 | 11.788998 |
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| 4 | 0.489542 | 13.321124 |
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| 5 | 0.523082 | 14.233798 |
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| 6 | 0.523082 | 14.233798 |
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| 7 | 0.560672 | 15.256657 |
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| 8 | 0.617214 | 16.795251 |
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| 9 | 0.623835 | 16.975415 |
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| 10 | 0.623835 | 16.975415 |
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| 11 | 0.748250 | 20.360911 |
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| 12 | 0.808864 | 22.010299 |
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| 13 | 0.818869 | 22.282573 |
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| 14 | 0.818869 | 22.282573 |
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| 15 | 0.856843 | 23.315892 |
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| 16 | 0.856843 | 23.315892 |
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| 17 | 1.125070 | 30.614726 |
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| 18 | 1.157349 | 31.493062 |
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| 19 | 1.232751 | 33.544861 |
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| 20 | 1.281864 | 34.881283 |
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-------------------------------------------------------------
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---------------------------------------------------------------
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Transition dipole moment (au)
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---------------------------------------------------------------
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# X Y Z dip. str. osc. str.
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---------------------------------------------------------------
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1 0.000000 0.000000 0.000000 0.000000 0.000000
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2 -0.000000 0.000000 -1.708877 2.920260 0.660544
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3 0.000000 -0.000000 -0.071306 0.005085 0.001469
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4 -0.000000 0.000000 0.000000 0.000000 0.000000
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5 -0.000000 -0.000000 0.000000 0.000000 0.000000
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6 -0.000000 0.000000 0.000000 0.000000 0.000000
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7 -0.000000 0.000000 0.000000 0.000000 0.000000
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8 0.000000 0.000000 0.376897 0.142051 0.058451
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9 -0.546711 -1.247162 0.000000 1.854306 0.771187
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10 1.247162 -0.546711 -0.000000 1.854306 0.771187
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11 -0.000000 -0.000000 -0.314423 0.098862 0.049316
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12 0.000000 -0.000000 -0.000000 0.000000 0.000000
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13 -0.001639 0.072498 -0.000000 0.005259 0.002871
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14 -0.072498 -0.001639 -0.000000 0.005259 0.002871
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15 0.000000 0.000000 -0.000000 0.000000 0.000000
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16 0.000000 -0.000000 -0.000000 0.000000 0.000000
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17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
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18 -0.000000 0.000000 -0.091362 0.008347 0.006440
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19 0.000000 -0.000000 0.069691 0.004857 0.003992
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20 0.000000 -0.000000 0.000000 0.000000 0.000000
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---------------------------------------------------------------
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-------------------------------------------------------------
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Excitation n. 1: 5.246980 eV f = 0.0000 <S**2> = 1.3187
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-------------------------------------------------------------
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1A -> 2A = 0.663559
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1A -> 4A = 0.236335
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1B -> 2B = -0.663559
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1B -> 4B = 0.236335
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-------------------------------------------------------------
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Excitation n. 2: 9.232554 eV f = 0.6605 <S**2> = 0.0862
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-------------------------------------------------------------
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1A -> 2A = 0.679525
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1A -> 3A = 0.181853
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1B -> 2B = 0.679525
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1B -> 3B = -0.181853
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-------------------------------------------------------------
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Excitation n. 3: 11.788998 eV f = 0.0015 <S**2> = 1.7211
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-------------------------------------------------------------
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1A -> 2A = 0.188664
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1A -> 3A = -0.675582
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1B -> 2B = 0.188664
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1B -> 3B = 0.675582
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-------------------------------------------------------------
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Excitation n. 4: 13.321124 eV f = 0.0000 <S**2> = 0.7027
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-------------------------------------------------------------
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1A -> 2A = 0.100052
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1A -> 3A = 0.669158
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1A -> 4A = -0.198801
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1B -> 2B = -0.100052
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1B -> 3B = 0.669158
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1B -> 4B = -0.198801
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-------------------------------------------------------------
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Excitation n. 5: 14.233798 eV f = 0.0000 <S**2> = 1.7728
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-------------------------------------------------------------
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1A -> 5A = 0.276831
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1A -> 6A = 0.646206
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1B -> 5B = 0.685728
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1B -> 6B = -0.154902
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-------------------------------------------------------------
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Excitation n. 6: 14.233798 eV f = 0.0000 <S**2> = 1.7728
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|
-------------------------------------------------------------
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1A -> 5A = -0.646206
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1A -> 6A = 0.276831
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|
1B -> 5B = -0.154902
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1B -> 6B = -0.685728
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|
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-------------------------------------------------------------
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Excitation n. 7: 15.256657 eV f = 0.0000 <S**2> = 1.2983
|
|
-------------------------------------------------------------
|
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1A -> 2A = -0.220818
|
|
1A -> 3A = 0.224779
|
|
1A -> 4A = 0.628634
|
|
1B -> 2B = 0.220818
|
|
1B -> 3B = 0.224779
|
|
1B -> 4B = 0.628634
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|
|
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-------------------------------------------------------------
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Excitation n. 8: 16.795251 eV f = 0.0585 <S**2> = 0.2292
|
|
-------------------------------------------------------------
|
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1A -> 4A = -0.701475
|
|
1B -> 4B = 0.701475
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|
|
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-------------------------------------------------------------
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Excitation n. 9: 16.975415 eV f = 0.7712 <S**2> = 0.2655
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|
-------------------------------------------------------------
|
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1A -> 5A = -0.361164
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1A -> 6A = -0.599054
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1B -> 5B = 0.697015
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-------------------------------------------------------------
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Excitation n. 10: 16.975415 eV f = 0.7712 <S**2> = 0.2655
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|
-------------------------------------------------------------
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1A -> 5A = -0.599054
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1A -> 6A = 0.361164
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1B -> 6B = 0.697015
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-------------------------------------------------------------
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Excitation n. 11: 20.360911 eV f = 0.0493 <S**2> = 1.7584
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|
-------------------------------------------------------------
|
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1A -> 7A = -0.695020
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1B -> 7B = -0.695020
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|
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-------------------------------------------------------------
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Excitation n. 12: 22.010299 eV f = 0.0000 <S**2> = 0.2230
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|
-------------------------------------------------------------
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1A -> 7A = -0.701153
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1B -> 7B = 0.701153
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-------------------------------------------------------------
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Excitation n. 13: 22.282573 eV f = 0.0029 <S**2> = 1.7332
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|
-------------------------------------------------------------
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1A -> 8A = -0.697284
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1B -> 8B = 0.698228
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-------------------------------------------------------------
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Excitation n. 14: 22.282573 eV f = 0.0029 <S**2> = 1.7332
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|
-------------------------------------------------------------
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1A -> 9A = -0.697284
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1B -> 9B = -0.698228
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-------------------------------------------------------------
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Excitation n. 15: 23.315892 eV f = 0.0000 <S**2> = 0.2280
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|
-------------------------------------------------------------
|
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1A -> 8A = -0.698472
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1B -> 8B = -0.701248
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-------------------------------------------------------------
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Excitation n. 16: 23.315892 eV f = 0.0000 <S**2> = 0.2280
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|
-------------------------------------------------------------
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1A -> 9A = 0.698472
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|
1B -> 9B = -0.701248
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|
|
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-------------------------------------------------------------
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Excitation n. 17: 30.614726 eV f = 0.0000 <S**2> = 1.7611
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|
-------------------------------------------------------------
|
|
1A -> 10A = 0.693925
|
|
1B -> 10B = 0.693925
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|
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-------------------------------------------------------------
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Excitation n. 18: 31.493062 eV f = 0.0064 <S**2> = 0.2838
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|
-------------------------------------------------------------
|
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1A -> 10A = 0.694521
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|
1A -> 11A = -0.109912
|
|
1B -> 10B = -0.694521
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|
1B -> 11B = 0.109912
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|
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-------------------------------------------------------------
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Excitation n. 19: 33.544861 eV f = 0.0040 <S**2> = 1.5800
|
|
-------------------------------------------------------------
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1A -> 10A = -0.106614
|
|
1A -> 11A = -0.692397
|
|
1B -> 10B = 0.106614
|
|
1B -> 11B = 0.692397
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|
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-------------------------------------------------------------
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Excitation n. 20: 34.881283 eV f = 0.0000 <S**2> = 0.8597
|
|
-------------------------------------------------------------
|
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1A -> 11A = 0.649996
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1A -> 12A = -0.261573
|
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1B -> 11B = 0.649996
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1B -> 12B = -0.261573
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|
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Thomas-Reiche-Kuhn sum rule = 2.328326
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Total CPU time for CIS = 0.006 seconds
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|
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Total CPU time for QuAcK = 23.071 seconds
|
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