2626 lines
187 KiB
Plaintext
2626 lines
187 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.354510 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 2.7401028819
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------------------
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Nuclear repulsion energy = 0.3649498005
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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 = 1.172 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 | -0.9792515204 | -0.5662670790 | 1.000000 |
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| 2 | -1.0146289477 | -0.5099220160 | 0.017890 |
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| 3 | -1.0169674103 | -0.4996534590 | 0.010669 |
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| 4 | -1.0178534591 | -0.4999939022 | 0.010342 |
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| 5 | -1.0187844409 | -0.5032687203 | 0.010959 |
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| 6 | -1.0198220661 | -0.5077736013 | 0.011478 |
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| 7 | -1.0209327379 | -0.5130609589 | 0.011732 |
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| 8 | -1.0220618712 | -0.5189074036 | 0.011656 |
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| 9 | -1.0231466542 | -0.5250902102 | 0.011241 |
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| 10 | -1.0241287947 | -0.5313583137 | 0.010515 |
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| 11 | -1.0249664322 | -0.5374572422 | 0.009547 |
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| 12 | -1.0256407044 | -0.5431651640 | 0.008427 |
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| 13 | -1.0261550259 | -0.5483203974 | 0.007249 |
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| 14 | -1.0265287964 | -0.5528321768 | 0.006097 |
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| 15 | -1.0267891920 | -0.5566755032 | 0.005030 |
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| 16 | -1.0269642097 | -0.5598761174 | 0.004084 |
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| 17 | -1.0270783885 | -0.5624924313 | 0.003272 |
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| 18 | -1.0271510873 | -0.5645992718 | 0.002593 |
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| 19 | -1.0271964790 | -0.5662756864 | 0.002038 |
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| 20 | -1.0272243837 | -0.5675970872 | 0.001592 |
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| 21 | -1.0272413295 | -0.5686309919 | 0.001236 |
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| 22 | -1.0272515223 | -0.5694353147 | 0.000956 |
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| 23 | -1.0272576078 | -0.5700582556 | 0.000737 |
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| 24 | -1.0272612201 | -0.5705390625 | 0.000567 |
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| 25 | -1.0272633550 | -0.5709091849 | 0.000436 |
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| 26 | -1.0272646123 | -0.5711935245 | 0.000334 |
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| 27 | -1.0272653508 | -0.5714116227 | 0.000256 |
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| 28 | -1.0272657838 | -0.5715787118 | 0.000196 |
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| 29 | -1.0272660372 | -0.5717066049 | 0.000150 |
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| 30 | -1.0272661854 | -0.5718044282 | 0.000114 |
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| 31 | -1.0272662719 | -0.5718792116 | 0.000087 |
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| 32 | -1.0272663225 | -0.5719363582 | 0.000067 |
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| 33 | -1.0272663519 | -0.5719800139 | 0.000051 |
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| 34 | -1.0272663691 | -0.5720133556 | 0.000039 |
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| 35 | -1.0272663791 | -0.5720388153 | 0.000030 |
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| 36 | -1.0272663850 | -0.5720582538 | 0.000023 |
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| 37 | -1.0272663884 | -0.5720730934 | 0.000017 |
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| 38 | -1.0272663904 | -0.5720844213 | 0.000013 |
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| 39 | -1.0272663915 | -0.5720930679 | 0.000010 |
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| 40 | -1.0272663922 | -0.5720996676 | 0.000008 |
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| 41 | -1.0272663926 | -0.5721047048 | 0.000006 |
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| 42 | -1.0272663928 | -0.5721085493 | 0.000004 |
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| 43 | -1.0272663929 | -0.5721114834 | 0.000003 |
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| 44 | -1.0272663930 | -0.5721137228 | 0.000003 |
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| 45 | -1.0272663931 | -0.5721154318 | 0.000002 |
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| 46 | -1.0272663931 | -0.5721167361 | 0.000002 |
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| 47 | -1.0272663931 | -0.5721177314 | 0.000001 |
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| 48 | -1.0272663931 | -0.5721184911 | 0.000001 |
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| 49 | -1.0272663931 | -0.5721190708 | 0.000001 |
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| 50 | -1.0272663931 | -0.5721195133 | 0.000001 |
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| 51 | -1.0272663931 | -0.5721198509 | 0.000000 |
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| 52 | -1.0272663931 | -0.5721201086 | 0.000000 |
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| 53 | -1.0272663931 | -0.5721203052 | 0.000000 |
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| 54 | -1.0272663931 | -0.5721204553 | 0.000000 |
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| 55 | -1.0272663931 | -0.5721205699 | 0.000000 |
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| 56 | -1.0272663931 | -0.5721206573 | 0.000000 |
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| 57 | -1.0272663931 | -0.5721207240 | 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: -1.7998677964 au
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One-electron a energy: -0.8999338982 au
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One-electron b energy: -0.8999338982 au
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Kinetic energy: 0.8935394650 au
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Kinetic a energy: 0.4467697325 au
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Kinetic b energy: 0.4467697325 au
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Potential energy: -2.6934072613 au
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Potential a energy: -1.3467036307 au
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Potential b energy: -1.3467036307 au
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-------------------------------------------------
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Two-electron energy: 0.4076516028 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.4076516028 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.9797723267 au
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Hartree aa energy: 0.2860603620 au
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Hartree ab energy: 0.4076516028 au
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Hartree bb energy: 0.2860603620 au
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Exchange energy: -0.5721207240 au
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Exchange a energy: -0.2860603620 au
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Exchange b energy: -0.2860603620 au
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-------------------------------------------------
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Electronic energy: -1.3922161936 au
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Nuclear repulsion: 0.3649498005 au
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UHF energy: -1.0272663931 au
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-------------------------------------------------
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UHF HOMO a energy: -13.395683 eV
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UHF LUMO a energy: 1.892103 eV
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UHF HOMOa-LUMOa gap: 15.287786 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.395683 eV
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UHF LUMO b energy: 1.892103 eV
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UHF HOMOb-LUMOb gap : 15.287786 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 1.741342
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<S**2> (exact) : 0.000000
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<S**2> : 0.508068
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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 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000
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2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000
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3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000
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4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400
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7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982
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9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228
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10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000
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|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288
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12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162
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13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000
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14 0.00080809 -0.00169046 0.02116448 0.00771063 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 -0.00032724
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17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548
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19 0.00099118 -0.00188404 0.01966671 0.01017219 0.00000000
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20 0.00037817 -0.02273495 0.24745945 0.11907085 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 0.00189877
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23 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.01244894
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25 0.00306248 -0.01470950 0.24478841 0.10353596 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11446136
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33560935
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28 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05118868
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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 -0.05148286
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.75044532
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33 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33753813
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35 0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
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36 0.29510050 0.71624800 0.09306478 0.13025284 0.00000000
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37 -0.02126971 0.02976145 0.12707540 -0.32957936 0.00000000
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38 -0.05897279 -0.71473242 -1.10026542 2.61872589 0.00000000
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39 -0.04075150 1.19517330 0.25863961 -2.44313752 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490866
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42556196
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42 -0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.23527112
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44 0.00000000 0.00000000 0.00000000 0.00000000 1.54251276
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45 0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 -0.11918580
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.78142025
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48 -0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
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|
49 0.00074622 0.00757231 0.01151062 -0.02012112 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 0.00035578
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|
52 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00233261
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|
54 0.00136807 0.00773929 0.00893207 -0.02043755 0.00000000
|
|
55 0.00049512 0.07343198 0.12400970 -0.27828574 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 -0.00212018
|
|
58 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01390058
|
|
60 0.00446638 0.06901715 0.13267753 -0.26397612 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.09468676
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27762873
|
|
63 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.04234521
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.04261425
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.62079671
|
|
68 -0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27939266
|
|
70 -0.00429628 -0.04282330 0.13307270 0.11870710 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.13709479 0.00000000 0.00000000 0.61413139
|
|
2 0.00000000 0.07699876 0.00000000 0.00000000 -0.07937230
|
|
3 0.00000000 -0.91661229 0.00000000 0.00000000 0.67319512
|
|
4 0.00000000 0.35960385 0.00000000 0.00000000 1.02651299
|
|
5 0.51603400 0.00000000 0.53831023 -0.00892667 0.00000000
|
|
6 -0.07870787 0.00000000 0.00892667 0.53831023 0.00000000
|
|
7 0.00000000 0.55409018 0.00000000 0.00000000 0.71897053
|
|
8 -1.85891228 0.00000000 -1.95612948 0.03243804 0.00000000
|
|
9 0.28352982 0.00000000 -0.03243804 -1.95612948 0.00000000
|
|
10 0.00000000 -2.00980352 0.00000000 0.00000000 -2.66180962
|
|
11 1.02418162 0.00000000 1.24152499 -0.02058792 0.00000000
|
|
12 -0.15621288 0.00000000 0.02058792 1.24152499 0.00000000
|
|
13 0.00000000 1.14511162 0.00000000 0.00000000 2.61943117
|
|
14 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00214548 0.00000000 -0.00063033 0.00001045 0.00000000
|
|
17 0.00000000 0.00449267 0.00000000 0.00000000 0.01639576
|
|
18 -0.00032724 0.00000000 -0.00001045 -0.00063033 0.00000000
|
|
19 0.00000000 0.01282406 0.00000000 0.00000000 -0.01076620
|
|
20 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01244894 0.00000000 0.00276713 -0.00004589 0.00000000
|
|
23 0.00000000 0.08631838 0.00000000 0.00000000 -0.00206863
|
|
24 0.00189877 0.00000000 0.00004589 0.00276713 0.00000000
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|
25 0.00000000 0.07602361 0.00000000 0.00000000 0.12051027
|
|
26 0.75044532 0.00000000 0.77863233 -0.01291188 0.00000000
|
|
27 -0.05118868 0.00000000 0.00577437 0.34821496 0.00000000
|
|
28 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
|
|
29 0.33560935 0.00000000 0.34821496 -0.00577437 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.33753813 0.00000000 0.34914717 -0.00578983 0.00000000
|
|
32 -0.11446136 0.00000000 0.01291188 0.77863233 0.00000000
|
|
33 0.00000000 0.35311686 0.00000000 0.00000000 0.46024611
|
|
34 -0.05148286 0.00000000 0.00578983 0.34914717 0.00000000
|
|
35 0.00000000 0.81852638 0.00000000 0.00000000 1.02036710
|
|
36 0.00000000 0.06824933 0.00000000 0.00000000 -0.38889459
|
|
37 0.00000000 0.11863836 0.00000000 0.00000000 0.20841946
|
|
38 0.00000000 -1.19088949 0.00000000 0.00000000 -1.23566136
|
|
39 0.00000000 0.41018889 0.00000000 0.00000000 -0.96949737
|
|
40 0.42556196 0.00000000 -0.67228632 0.01114837 0.00000000
|
|
41 -0.06490866 0.00000000 -0.01114837 -0.67228632 0.00000000
|
|
42 0.00000000 -0.52932516 0.00000000 0.00000000 0.80676545
|
|
43 -1.54251276 0.00000000 2.45436511 -0.04070017 0.00000000
|
|
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21 22 23 24 25
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26 27 28 29 30
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28 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
|
|
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 2.20179558 -0.22302139 0.33763699 0.11890455 0.51238567
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 3.89858448 -0.52205167 2.06377639 0.08482223 1.04384614
|
|
36 4.19750769 10.97100031 -3.71613671 -54.23971595 56.61578445
|
|
37 -0.63896444 -2.38781329 1.00437719 26.29983902 -27.20289978
|
|
38 -2.84972527 -7.01256521 1.89088265 31.77037121 -33.99891749
|
|
39 -1.11299389 -2.97430842 0.76567874 15.36325630 -15.68605680
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 1.57091976 1.35815695 -0.26033601 -0.09532021 0.67539727
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 -6.16735375 -6.33271171 -1.90691956 0.20192283 -2.57250455
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.14528191 0.28496803 1.03179481 0.04175532 0.32718518
|
|
49 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.26767115 -0.36035513 0.00907252 -3.50922518 3.63402210
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.30680381 -0.86367672 0.37105744 -3.44583240 3.61300148
|
|
55 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.23810373 0.55048200 -0.06380826 -3.25791898 3.48100944
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 1.36677364 1.25493319 -1.51148641 -3.24203745 3.87409121
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
|
|
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 1.40480666 1.64403846 0.38002638 -0.11495113 0.51322501
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 2.38797818 3.01125796 2.15561465 -0.07646427 1.04432925
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.29510050 -0.71624800 -0.09306478 -0.13025284 0.00000000
|
|
2 -0.02126971 -0.02976145 -0.12707540 0.32957936 0.00000000
|
|
3 -0.05897279 0.71473242 1.10026542 -2.61872589 0.00000000
|
|
4 -0.04075150 -1.19517330 -0.25863961 2.44313752 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.13345833
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40927374
|
|
7 0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.48373961
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.48347366
|
|
10 -0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.24505724
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.75151168
|
|
13 0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
|
|
14 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00073152
|
|
17 0.00074622 -0.00757231 -0.01151062 0.02012112 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224333
|
|
19 0.00136807 -0.00773929 -0.00893207 0.02043755 0.00000000
|
|
20 0.00049512 -0.07343198 -0.12400970 0.27828574 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00435929
|
|
23 0.00049512 -0.07343198 -0.12400970 0.27828574 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01336854
|
|
25 0.00446638 -0.06901715 -0.13267753 0.26397612 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.19468491
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26700259
|
|
28 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.08706574
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.08761892
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59703595
|
|
33 0.00142456 -0.01987856 0.05406245 0.05738058 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.26869901
|
|
35 0.00429628 -0.04282330 0.13307270 0.11870710 0.00000000
|
|
36 0.92441228 0.35267972 -0.09619315 0.15094923 0.00000000
|
|
37 -0.01155924 0.02095458 -0.23699216 -0.12656875 0.00000000
|
|
38 -0.01690045 -0.18573207 2.31563610 1.22784507 0.00000000
|
|
39 -0.00076188 0.75662778 -1.94187996 -1.73110878 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.16183081
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.49628299
|
|
42 -0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.58296406
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.78776311
|
|
45 0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.32118841
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.98498145
|
|
48 -0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000
|
|
49 0.00080809 0.00169046 -0.02116448 -0.00771063 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00067283
|
|
52 0.00080809 0.00169046 -0.02116448 -0.00771063 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00206336
|
|
54 0.00099118 0.00188404 -0.01966671 -0.01017219 0.00000000
|
|
55 0.00037817 0.02273495 -0.24745945 -0.11907085 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00390405
|
|
58 0.00037817 0.02273495 -0.24745945 -0.11907085 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01197246
|
|
60 0.00306248 0.01470950 -0.24478841 -0.10353596 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.23534335
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.32276403
|
|
63 -0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.10524875
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.10585362
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.72172231
|
|
68 -0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.32461899
|
|
70 -0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.06824933 0.00000000 0.00000000 0.38889459
|
|
2 0.00000000 0.11863836 0.00000000 0.00000000 -0.20841946
|
|
3 0.00000000 -1.19088949 0.00000000 0.00000000 1.23566136
|
|
4 0.00000000 0.41018889 0.00000000 0.00000000 0.96949737
|
|
5 -0.40927374 0.00000000 -0.19354077 0.64392170 0.00000000
|
|
6 0.13345833 0.00000000 -0.64392170 -0.19354077 0.00000000
|
|
7 0.00000000 0.52932516 0.00000000 0.00000000 0.80676545
|
|
8 1.48347366 0.00000000 0.70657352 -2.35081230 0.00000000
|
|
9 -0.48373961 0.00000000 2.35081230 0.70657352 0.00000000
|
|
10 0.00000000 -1.92924752 0.00000000 0.00000000 -2.99496371
|
|
11 -0.75151168 0.00000000 -0.41923970 1.39483552 0.00000000
|
|
12 0.24505724 0.00000000 -1.39483552 -0.41923970 0.00000000
|
|
13 0.00000000 0.98531014 0.00000000 0.00000000 2.74301351
|
|
14 0.00000000 0.00499410 0.00000000 0.00000000 0.01138096
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00224333 0.00000000 0.00019114 -0.00063592 0.00000000
|
|
17 0.00000000 0.00499410 0.00000000 0.00000000 0.01138096
|
|
18 0.00073152 0.00000000 0.00063592 0.00019114 0.00000000
|
|
19 0.00000000 0.01502868 0.00000000 0.00000000 -0.01475490
|
|
20 0.00000000 0.11122307 0.00000000 0.00000000 -0.08507167
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01336854 0.00000000 -0.00128862 0.00428733 0.00000000
|
|
23 0.00000000 0.11122307 0.00000000 0.00000000 -0.08507167
|
|
24 -0.00435929 0.00000000 -0.00428733 -0.00128862 0.00000000
|
|
25 0.00000000 0.09425124 0.00000000 0.00000000 0.04034734
|
|
26 -0.59703595 0.00000000 -0.28075969 0.93410425 0.00000000
|
|
27 0.08706574 0.00000000 -0.41774412 -0.12555955 0.00000000
|
|
28 0.00000000 0.33791221 0.00000000 0.00000000 0.51570459
|
|
29 -0.26700259 0.00000000 -0.12555955 0.41774412 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.26869901 0.00000000 -0.12598797 0.41916952 0.00000000
|
|
32 0.19468491 0.00000000 -0.93410425 -0.28075969 0.00000000
|
|
33 0.00000000 0.33791221 0.00000000 0.00000000 0.51570459
|
|
34 0.08761892 0.00000000 -0.41916952 -0.12598797 0.00000000
|
|
35 0.00000000 0.78472676 0.00000000 0.00000000 1.15214916
|
|
36 0.00000000 0.13709479 0.00000000 0.00000000 -0.61413139
|
|
37 0.00000000 0.07699876 0.00000000 0.00000000 0.07937230
|
|
38 0.00000000 -0.91661229 0.00000000 0.00000000 -0.67319512
|
|
39 0.00000000 0.35960385 0.00000000 0.00000000 -1.02651299
|
|
40 -0.49628299 0.00000000 0.15497114 -0.51559823 0.00000000
|
|
41 0.16183081 0.00000000 0.51559823 0.15497114 0.00000000
|
|
42 0.00000000 -0.55409018 0.00000000 0.00000000 0.71897053
|
|
43 1.78776311 0.00000000 -0.56313923 1.87359787 0.00000000
|
|
44 -0.58296406 0.00000000 -1.87359787 -0.56313923 0.00000000
|
|
45 0.00000000 2.00980352 0.00000000 0.00000000 -2.66180962
|
|
46 -0.98498145 0.00000000 0.35741572 -1.18914346 0.00000000
|
|
47 0.32118841 0.00000000 1.18914346 0.35741572 0.00000000
|
|
48 0.00000000 -1.14511162 0.00000000 0.00000000 2.61943117
|
|
49 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00206336 0.00000000 0.00018146 -0.00060374 0.00000000
|
|
52 0.00000000 0.00449267 0.00000000 0.00000000 -0.01639576
|
|
53 -0.00067283 0.00000000 0.00060374 0.00018146 0.00000000
|
|
54 0.00000000 0.01282406 0.00000000 0.00000000 0.01076620
|
|
55 0.00000000 0.08631838 0.00000000 0.00000000 0.00206863
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.01197246 0.00000000 -0.00079661 0.00265038 0.00000000
|
|
58 0.00000000 0.08631838 0.00000000 0.00000000 0.00206863
|
|
59 0.00390405 0.00000000 -0.00265038 -0.00079661 0.00000000
|
|
60 0.00000000 0.07602361 0.00000000 0.00000000 -0.12051027
|
|
61 -0.72172231 0.00000000 0.22415613 -0.74578083 0.00000000
|
|
62 0.10524875 0.00000000 0.33352333 0.10024567 0.00000000
|
|
63 0.00000000 -0.35311686 0.00000000 0.00000000 0.46024611
|
|
64 -0.32276403 0.00000000 0.10024567 -0.33352333 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.32461899 0.00000000 0.10051404 -0.33441620 0.00000000
|
|
67 0.23534335 0.00000000 0.74578083 0.22415613 0.00000000
|
|
68 0.00000000 -0.35311686 0.00000000 0.00000000 0.46024611
|
|
69 0.10585362 0.00000000 0.33441620 0.10051404 0.00000000
|
|
70 0.00000000 -0.81852638 0.00000000 0.00000000 1.02036710
|
|
11 12 13 14 15
|
|
1 -1.14595963 -2.61856170 0.38817520 0.00000000 0.00000000
|
|
2 -0.36969491 -1.51418518 0.13449121 0.00000000 0.00000000
|
|
3 1.64467018 7.52412759 -0.85196617 0.00000000 0.00000000
|
|
4 -0.03579347 -0.76150282 0.02123199 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 -0.39853373 -1.17409891
|
|
6 0.00000000 0.00000000 0.00000000 -1.17409891 0.39853373
|
|
7 0.07053813 0.18280250 1.38967482 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 1.50463585 4.43272720
|
|
9 0.00000000 0.00000000 0.00000000 4.43272720 -1.50463585
|
|
10 -0.28203177 -0.71293272 -5.31342376 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 -0.26839583 -0.79070660
|
|
12 0.00000000 0.00000000 0.00000000 -0.79070660 0.26839583
|
|
13 -0.51904722 1.12359419 1.07643212 0.00000000 0.00000000
|
|
14 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.01149359 -0.03386066
|
|
17 -0.03070026 -0.04809610 -0.00459101 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 -0.03386066 0.01149359
|
|
19 -0.01461605 -0.06570442 0.02467217 0.00000000 0.00000000
|
|
20 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.09024648 0.26587032
|
|
23 -0.30855579 -1.03897768 0.12043831 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.26587032 -0.09024648
|
|
25 -0.43348033 -0.90831175 0.00662997 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 -0.58893736 -1.73503685
|
|
27 0.00000000 0.00000000 0.00000000 -0.77593207 0.26338079
|
|
28 0.03949700 0.10813393 0.89928947 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 -0.26338079 -0.77593207
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 -0.26463428 -0.77962489
|
|
32 0.00000000 0.00000000 0.00000000 -1.73503685 0.58893736
|
|
33 0.03949700 0.10813393 0.89928947 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.77962489 0.26463428
|
|
35 0.12130502 0.26934326 2.09989704 0.00000000 0.00000000
|
|
36 -2.56754691 0.99768226 0.32402953 0.00000000 0.00000000
|
|
37 -1.38201386 0.77501318 0.08561547 0.00000000 0.00000000
|
|
38 6.75557993 -3.96544288 -0.63319832 0.00000000 0.00000000
|
|
39 -0.56991089 0.55235051 0.07114737 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -0.49984550 -1.47256809
|
|
41 0.00000000 0.00000000 0.00000000 -1.47256809 0.49984550
|
|
42 -0.25651787 -0.00350555 -1.48083862 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 1.89636262 5.58677245
|
|
44 0.00000000 0.00000000 0.00000000 5.58677245 -1.89636262
|
|
45 0.99099196 0.01179321 5.68891509 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -0.36224846 -1.06720080
|
|
47 0.00000000 0.00000000 0.00000000 -1.06720080 0.36224846
|
|
48 -0.74714489 0.98025248 -1.26779758 0.00000000 0.00000000
|
|
49 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.01149422 0.03386249
|
|
52 -0.05279273 0.01078303 -0.00420312 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.03386249 -0.01149422
|
|
54 -0.05776689 0.03348463 0.02115268 0.00000000 0.00000000
|
|
55 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.09082839 -0.26758465
|
|
58 -0.94845912 0.48172326 0.08930582 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 -0.26758465 0.09082839
|
|
60 -0.92936820 0.30504534 -0.00364486 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -0.73820501 -2.17478630
|
|
62 0.00000000 0.00000000 0.00000000 -0.97259400 0.33013532
|
|
63 -0.15400579 -0.00467174 -0.95883082 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -0.33013532 -0.97259400
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 -0.33174081 -0.97732386
|
|
67 0.00000000 0.00000000 0.00000000 -2.17478630 0.73820501
|
|
68 -0.15400579 -0.00467174 -0.95883082 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.97732386 0.33174081
|
|
70 -0.38533865 -0.01701195 -2.23348984 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 -0.65227368 1.24567896 0.65600431
|
|
6 0.00000000 0.00000000 -1.24567896 -0.65227368 1.18228424
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 2.47909284 -4.73444493 -2.48104405
|
|
9 0.00000000 0.00000000 4.73444493 2.47909284 -4.47146338
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 -0.57267332 1.09366226 0.43674617
|
|
12 0.00000000 0.00000000 -1.09366226 -0.57267332 0.78712609
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 27 28 29 30
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31 32 33 34 35
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32 3.26485794 1.12123925 0.00000000 5.04403993 1.19269861
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33 0.00000000 0.00000000 -1.81754164 0.00000000 0.00000000
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40 1.05275120 -3.06543241 0.00000000 -0.60982513 2.57901055
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41 3.06543241 1.05275120 0.00000000 -2.57901055 -0.60982513
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45 0.00000000 0.00000000 -10.09075157 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.08210527 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.06871223 0.00000000 0.00000000
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61 1.57748768 -4.59337575 0.00000000 -0.90273231 3.81774386
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62 2.05422009 0.70547394 0.00000000 -1.70734696 -0.40371416
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63 0.00000000 0.00000000 2.02626930 0.00000000 0.00000000
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64 0.70547394 -2.05422009 0.00000000 -0.40371416 1.70734696
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.70411268 -2.05025633 0.00000000 -0.41211671 1.74288215
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67 4.59337575 1.57748768 0.00000000 -3.81774386 -0.90273231
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68 0.00000000 0.00000000 2.02626930 0.00000000 0.00000000
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69 2.05025633 0.70411268 0.00000000 -1.74288215 -0.41211671
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70 0.00000000 0.00000000 5.06674359 0.00000000 0.00000000
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36 37 38 39 40
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|
12 0.00000000 -0.19938630 0.02406256 0.00000000 0.00000000
|
|
13 0.83498060 0.00000000 0.00000000 0.22029481 0.79451603
|
|
14 0.23388513 0.00000000 0.00000000 0.50414124 0.48669838
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.11062579 -0.91666348 0.00000000 0.00000000
|
|
17 0.23388513 0.00000000 0.00000000 0.50414124 0.48669838
|
|
18 0.00000000 0.91666348 -0.11062579 0.00000000 0.00000000
|
|
19 -0.68777416 0.00000000 0.00000000 -0.77212528 -0.66057036
|
|
20 -0.19655906 0.00000000 0.00000000 -0.50989766 -0.79835903
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.09145268 0.75779193 0.00000000 0.00000000
|
|
23 -0.19655906 0.00000000 0.00000000 -0.50989766 -0.79835903
|
|
24 0.00000000 -0.75779193 0.09145268 0.00000000 0.00000000
|
|
25 -0.38015492 0.00000000 0.00000000 0.20013297 1.89400167
|
|
26 0.00000000 -0.05523722 -0.45770468 0.00000000 0.00000000
|
|
27 0.00000000 0.20469175 -0.02470284 0.00000000 0.00000000
|
|
28 1.54936124 0.00000000 0.00000000 0.22217188 -2.15599593
|
|
29 0.00000000 -0.02470284 -0.20469175 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.02956563 0.24498564 0.00000000 0.00000000
|
|
32 0.00000000 0.45770468 -0.05523722 0.00000000 0.00000000
|
|
33 1.54936124 0.00000000 0.00000000 0.22217188 -2.15599593
|
|
34 0.00000000 -0.24498564 0.02956563 0.00000000 0.00000000
|
|
35 2.09811061 0.00000000 0.00000000 0.79822895 -3.01500040
|
|
36 -1.47278427 0.00000000 0.00000000 -2.95170242 4.52229409
|
|
37 0.47518365 0.00000000 0.00000000 0.50067663 -0.88177304
|
|
38 0.09067762 0.00000000 0.00000000 2.24445640 -4.46895740
|
|
39 0.27596634 0.00000000 0.00000000 0.78194926 -1.06186442
|
|
40 0.00000000 0.01661656 0.13768752 0.00000000 0.00000000
|
|
41 0.00000000 -0.13768752 0.01661656 0.00000000 0.00000000
|
|
42 1.64422631 0.00000000 0.00000000 -0.00100960 -2.34537024
|
|
43 0.00000000 -0.06200172 -0.51375648 0.00000000 0.00000000
|
|
44 0.00000000 0.51375648 -0.06200172 0.00000000 0.00000000
|
|
45 -6.08313048 0.00000000 0.00000000 0.70953805 8.90287036
|
|
46 0.00000000 -0.02403717 -0.19917595 0.00000000 0.00000000
|
|
47 0.00000000 0.19917595 -0.02403717 0.00000000 0.00000000
|
|
48 0.84420639 0.00000000 0.00000000 -0.27553188 0.75404368
|
|
49 -0.24461277 0.00000000 0.00000000 0.54110070 -0.45616217
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.10270948 -0.85106768 0.00000000 0.00000000
|
|
52 -0.24461277 0.00000000 0.00000000 0.54110070 -0.45616217
|
|
53 0.00000000 0.85106768 -0.10270948 0.00000000 0.00000000
|
|
54 0.71433835 0.00000000 0.00000000 -0.80055428 0.58200363
|
|
55 0.20681487 0.00000000 0.00000000 -0.57840067 0.77817901
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.08805507 0.72963883 0.00000000 0.00000000
|
|
58 0.20681487 0.00000000 0.00000000 -0.57840067 0.77817901
|
|
59 0.00000000 -0.72963883 0.08805507 0.00000000 0.00000000
|
|
60 0.36473606 0.00000000 0.00000000 0.35873465 -1.84805795
|
|
61 0.00000000 0.05680971 0.47073456 0.00000000 0.00000000
|
|
62 0.00000000 -0.21051890 0.02540607 0.00000000 0.00000000
|
|
63 1.55323135 0.00000000 0.00000000 -0.01742785 -2.23344732
|
|
64 0.00000000 0.02540607 0.21051890 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.02866198 -0.23749792 0.00000000 0.00000000
|
|
67 0.00000000 -0.47073456 0.05680971 0.00000000 0.00000000
|
|
68 1.55323135 0.00000000 0.00000000 -0.01742785 -2.23344732
|
|
69 0.00000000 0.23749792 -0.02866198 0.00000000 0.00000000
|
|
70 2.12937435 0.00000000 0.00000000 -0.52613458 -3.21283997
|
|
61 62 63 64 65
|
|
1 4.98560900 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -1.03358365 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -3.48755495 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -1.30343299 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.20893387 0.61306015 -0.06684402 -1.27770485
|
|
6 0.00000000 0.61306015 -0.20893387 -1.27770485 0.06684402
|
|
7 1.03266324 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 -1.45475458 -4.26858547 0.42394768 8.10364208
|
|
9 0.00000000 -4.26858547 1.45475458 8.10364208 -0.42394768
|
|
10 -6.12665563 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.09332393 0.27383394 -0.03456837 -0.66076472
|
|
12 0.00000000 0.27383394 -0.09332393 -0.66076472 0.03456837
|
|
13 0.39622520 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 -0.24049659 0.00000000 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.01232542 0.03616561 0.00125321 0.02395477
|
|
17 -0.24049659 0.00000000 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.03616561 -0.01232542 0.02395477 -0.00125321
|
|
19 -0.10255120 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 0.39844471 0.00000000 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00004939 0.00014491 0.00011892 0.00227318
|
|
23 0.39844471 0.00000000 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00014491 -0.00004939 0.00227318 -0.00011892
|
|
25 0.20908511 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.82552911 2.42229282 -0.23578936 -4.50704810
|
|
27 0.00000000 1.08328228 -0.36918784 -2.01561318 0.10544821
|
|
28 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.36918784 1.08328228 -0.10544821 -2.01561318
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.37338939 1.09561060 -0.10367262 -1.98167337
|
|
32 0.00000000 2.42229282 -0.82552911 -4.50704810 0.23578936
|
|
33 1.61677211 0.00000000 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 1.09561060 -0.37338939 -1.98167337 0.10367262
|
|
35 3.25395377 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 5.06514127 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 -1.05767552 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -3.46149101 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 -1.32244072 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.37666099 1.10521023 0.04473514 0.85509985
|
|
41 0.00000000 1.10521023 -0.37666099 0.85509985 -0.04473514
|
|
42 -0.86492622 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -2.49111462 -7.30950486 -0.27309654 -5.22016445
|
|
44 0.00000000 -7.30950486 2.49111462 -5.22016445 0.27309654
|
|
45 5.56421136 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.18087639 0.53073303 0.02410986 0.46085322
|
|
47 0.00000000 0.53073303 -0.18087639 0.46085322 -0.02410986
|
|
48 -0.45976801 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.22769419 0.00000000 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00712837 -0.02091627 0.00193491 0.03698526
|
|
52 -0.22769419 0.00000000 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 -0.02091627 0.00712837 0.03698526 -0.00193491
|
|
54 -0.15342184 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.37615508 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000094 0.00000276 0.00014580 0.00278689
|
|
58 0.37615508 0.00000000 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000276 -0.00000094 0.00278689 -0.00014580
|
|
60 0.39461013 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 1.39941217 4.10619808 0.15064308 2.87950062
|
|
62 0.00000000 1.83634761 -0.62583615 1.28775183 -0.06736963
|
|
63 -1.47314990 0.00000000 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.62583615 1.83634761 0.06736963 1.28775183
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.62472244 1.83307973 0.06548043 1.25164016
|
|
67 0.00000000 4.10619808 -1.39941217 2.87950062 -0.15064308
|
|
68 -1.47314990 0.00000000 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 1.83307973 -0.62472244 1.25164016 -0.06548043
|
|
70 -3.09468636 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 67 68 69 70
|
|
1 4.19750769 -10.97100031 3.71613671 -54.23971595 -56.61578445
|
|
2 -0.63896444 2.38781329 -1.00437719 26.29983901 27.20289978
|
|
3 -2.84972527 7.01256521 -1.89088265 31.77037121 33.99891749
|
|
4 -1.11299389 2.97430842 -0.76567874 15.36325630 15.68605680
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -1.57091976 1.35815695 -0.26033601 0.09532021 0.67539727
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 6.16735375 -6.33271171 -1.90691956 -0.20192283 -2.57250455
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.14528191 0.28496803 1.03179481 -0.04175532 0.32718518
|
|
14 -0.26767115 0.36035513 -0.00907252 -3.50922518 -3.63402210
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.26767115 0.36035513 -0.00907252 -3.50922518 -3.63402210
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.30680381 0.86367672 -0.37105744 -3.44583240 -3.61300148
|
|
20 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.23810373 -0.55048200 0.06380826 -3.25791898 -3.48100944
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 1.36677364 -1.25493319 1.51148641 -3.24203745 -3.87409121
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
|
|
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 -1.40480666 1.64403846 0.38002638 0.11495113 0.51322501
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -2.38797818 3.01125796 2.15561465 0.07646427 1.04432925
|
|
36 -10.50303716 -4.98439852 -3.55477021 -54.67611686 56.19139742
|
|
37 2.09515853 1.27721282 0.97263685 26.51006404 -26.99768070
|
|
38 6.83123826 3.06871614 1.78397121 32.03303077 -33.75075517
|
|
39 2.82959834 1.36898439 0.72284223 15.48407751 -15.56579174
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -2.11379503 0.08721357 -0.28227237 -0.10049235 0.67474680
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 9.02092069 0.34424823 -1.74273653 0.22192693 -2.57118119
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 -0.30981302 -0.09804625 1.01926272 0.03907831 0.32754151
|
|
49 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.43097856 0.07379016 0.00234533 -3.53739528 3.60674007
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.82606212 0.40710836 0.36111191 -3.47389026 3.58624026
|
|
55 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.54321302 -0.23204444 -0.05451482 -3.28503766 3.45576887
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -1.86637703 0.01946811 -1.50090001 -3.27193508 3.84892118
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -2.20179558 -0.22302139 0.33763699 -0.11890455 0.51238567
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -3.89858448 -0.52205167 2.06377639 -0.08482223 1.04384614
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49228227
|
|
2 0.06953352
|
|
3 0.24084550
|
|
4 0.35295722
|
|
5 0.43254389
|
|
6 0.43254389
|
|
7 0.60627028
|
|
8 0.66036680
|
|
9 0.66036680
|
|
10 0.95335469
|
|
11 1.15590551
|
|
12 1.23877472
|
|
13 1.68970280
|
|
14 1.74701863
|
|
15 1.74701863
|
|
16 1.96166995
|
|
17 1.96166995
|
|
18 1.96337982
|
|
19 1.96337982
|
|
20 1.99884217
|
|
21 1.99884217
|
|
22 2.23975964
|
|
23 2.23975964
|
|
24 2.31270048
|
|
25 2.61105410
|
|
26 2.76586178
|
|
27 2.76586178
|
|
28 3.06562729
|
|
29 3.12782409
|
|
30 3.76781105
|
|
31 4.42662000
|
|
32 4.42662000
|
|
33 4.51648254
|
|
34 4.54350793
|
|
35 4.54350793
|
|
36 4.90074618
|
|
37 5.66887252
|
|
38 5.66887252
|
|
39 5.80973107
|
|
40 5.80973107
|
|
41 6.02973401
|
|
42 6.02973401
|
|
43 6.03683181
|
|
44 6.10977666
|
|
45 6.10977666
|
|
46 6.39014461
|
|
47 6.39014461
|
|
48 7.20786718
|
|
49 7.20786718
|
|
50 8.08978032
|
|
51 8.08978032
|
|
52 8.23073981
|
|
53 8.23073981
|
|
54 8.23075740
|
|
55 8.23075740
|
|
56 8.30122089
|
|
57 8.61250813
|
|
58 8.61250813
|
|
59 8.93431526
|
|
60 9.19323548
|
|
61 9.57777433
|
|
62 9.69967180
|
|
63 9.69967180
|
|
64 9.77036936
|
|
65 9.77036936
|
|
66 9.87251172
|
|
67 9.92716790
|
|
68 10.41309343
|
|
69 22.55519068
|
|
70 23.65783788
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49228227
|
|
2 0.06953352
|
|
3 0.24084550
|
|
4 0.35295722
|
|
5 0.43254389
|
|
6 0.43254389
|
|
7 0.60627028
|
|
8 0.66036680
|
|
9 0.66036680
|
|
10 0.95335469
|
|
11 1.15590551
|
|
12 1.23877472
|
|
13 1.68970280
|
|
14 1.74701863
|
|
15 1.74701863
|
|
16 1.96166995
|
|
17 1.96166995
|
|
18 1.96337982
|
|
19 1.96337982
|
|
20 1.99884217
|
|
21 1.99884217
|
|
22 2.23975964
|
|
23 2.23975964
|
|
24 2.31270048
|
|
25 2.61105410
|
|
26 2.76586178
|
|
27 2.76586178
|
|
28 3.06562729
|
|
29 3.12782409
|
|
30 3.76781105
|
|
31 4.42662000
|
|
32 4.42662000
|
|
33 4.51648254
|
|
34 4.54350793
|
|
35 4.54350793
|
|
36 4.90074618
|
|
37 5.66887252
|
|
38 5.66887252
|
|
39 5.80973107
|
|
40 5.80973107
|
|
41 6.02973401
|
|
42 6.02973401
|
|
43 6.03683181
|
|
44 6.10977666
|
|
45 6.10977666
|
|
46 6.39014461
|
|
47 6.39014461
|
|
48 7.20786718
|
|
49 7.20786718
|
|
50 8.08978032
|
|
51 8.08978032
|
|
52 8.23073981
|
|
53 8.23073981
|
|
54 8.23075740
|
|
55 8.23075740
|
|
56 8.30122089
|
|
57 8.61250813
|
|
58 8.61250813
|
|
59 8.93431526
|
|
60 9.19323548
|
|
61 9.57777433
|
|
62 9.69967180
|
|
63 9.69967180
|
|
64 9.77036936
|
|
65 9.77036936
|
|
66 9.87251172
|
|
67 9.92716790
|
|
68 10.41309343
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69 22.55519068
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70 23.65783788
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Total CPU time for UHF = 4.822 seconds
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AO to MO transformation... Please be patient
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Total CPU time for AO to MO transformation = 19.224 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) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.221391 | 6.024345 |
|
|
| 2 | 0.332473 | 9.047057 |
|
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| 3 | 0.440317 | 11.981630 |
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| 4 | 0.485713 | 13.216911 |
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| 5 | 0.531143 | 14.453138 |
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| 6 | 0.531143 | 14.453138 |
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| 7 | 0.575427 | 15.658169 |
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| 8 | 0.614606 | 16.724284 |
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| 9 | 0.618815 | 16.838816 |
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| 10 | 0.618815 | 16.838816 |
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| 11 | 0.735898 | 20.024811 |
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| 12 | 0.789914 | 21.494666 |
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| 13 | 0.821642 | 22.358017 |
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| 14 | 0.821642 | 22.358017 |
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| 15 | 0.853372 | 23.221424 |
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| 16 | 0.853372 | 23.221424 |
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| 17 | 1.116765 | 30.388724 |
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| 18 | 1.144036 | 31.130800 |
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|
| 19 | 1.244367 | 33.860939 |
|
|
| 20 | 1.277768 | 34.769826 |
|
|
-------------------------------------------------------------
|
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|
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---------------------------------------------------------------
|
|
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 -1.619905 2.624092 0.581627
|
|
3 0.000000 -0.000000 0.052817 0.002790 0.000819
|
|
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 0.304664 0.092820 0.038032
|
|
9 -1.168212 0.689866 0.000000 1.840636 0.759342
|
|
10 -0.689866 -1.168212 0.000000 1.840636 0.759342
|
|
11 0.000000 0.000000 0.422586 0.178579 0.087611
|
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
13 0.088569 -0.041733 -0.000000 0.009586 0.005251
|
|
14 -0.041733 -0.088569 -0.000000 0.009586 0.005251
|
|
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 0.108880 0.011855 0.009042
|
|
19 -0.000000 -0.000000 -0.073659 0.005426 0.004501
|
|
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: 6.024345 eV f = 0.0000 <S**2> = 0.9774
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.670672
|
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1A -> 4A = -0.214505
|
|
1B -> 2B = 0.670672
|
|
1B -> 4B = 0.214505
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.047057 eV f = 0.5816 <S**2> = 0.0960
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.679036
|
|
1A -> 3A = 0.173051
|
|
1B -> 2B = -0.679036
|
|
1B -> 3B = 0.173051
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 11.981630 eV f = 0.0008 <S**2> = 1.5747
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.181897
|
|
1A -> 3A = -0.677804
|
|
1B -> 2B = -0.181897
|
|
1B -> 3B = -0.677804
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.216911 eV f = 0.0000 <S**2> = 0.8172
|
|
-------------------------------------------------------------
|
|
1A -> 3A = 0.676808
|
|
1A -> 4A = 0.174335
|
|
1B -> 3B = -0.676808
|
|
1B -> 4B = -0.174335
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 14.453138 eV f = 0.0000 <S**2> = 1.6365
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.700276
|
|
1B -> 5B = -0.696549
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 14.453138 eV f = 0.0000 <S**2> = 1.6365
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.700276
|
|
1B -> 6B = -0.696549
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 15.658169 eV f = 0.0000 <S**2> = 1.1784
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.201105
|
|
1A -> 3A = -0.197846
|
|
1A -> 4A = 0.644822
|
|
1B -> 2B = 0.201105
|
|
1B -> 3B = 0.197846
|
|
1B -> 4B = -0.644822
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.724284 eV f = 0.0380 <S**2> = 0.3852
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.697538
|
|
1B -> 4B = 0.697538
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.838816 eV f = 0.7593 <S**2> = 0.4106
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.259149
|
|
1A -> 6A = -0.644946
|
|
1A -> 8A = -0.109409
|
|
1B -> 5B = -0.150472
|
|
1B -> 6B = 0.678581
|
|
1B -> 9B = 0.124613
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.838816 eV f = 0.7593 <S**2> = 0.4106
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.644946
|
|
1A -> 6A = -0.259149
|
|
1A -> 9A = -0.109409
|
|
1B -> 5B = 0.678581
|
|
1B -> 6B = 0.150472
|
|
1B -> 8B = -0.124613
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 20.024811 eV f = 0.0876 <S**2> = 1.6175
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.691173
|
|
1B -> 7B = -0.691173
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 21.494666 eV f = 0.0000 <S**2> = 0.3474
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.698699
|
|
1B -> 7B = 0.698699
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.358017 eV f = 0.0053 <S**2> = 1.5874
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.123560
|
|
1A -> 8A = 0.622804
|
|
1A -> 9A = -0.306177
|
|
1B -> 6B = 0.127897
|
|
1B -> 8B = -0.102581
|
|
1B -> 9B = -0.686371
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.358017 eV f = 0.0053 <S**2> = 1.5874
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.123560
|
|
1A -> 8A = -0.306177
|
|
1A -> 9A = -0.622804
|
|
1B -> 5B = -0.127897
|
|
1B -> 8B = -0.686371
|
|
1B -> 9B = 0.102581
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.221424 eV f = 0.0000 <S**2> = 0.3646
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.698412
|
|
1B -> 8B = -0.279458
|
|
1B -> 9B = 0.643957
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.221424 eV f = 0.0000 <S**2> = 0.3646
|
|
-------------------------------------------------------------
|
|
1A -> 9A = -0.698412
|
|
1B -> 8B = 0.643957
|
|
1B -> 9B = 0.279458
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 30.388724 eV f = 0.0000 <S**2> = 1.6324
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.691753
|
|
1B -> 10B = 0.691753
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 31.130800 eV f = 0.0090 <S**2> = 0.3958
|
|
-------------------------------------------------------------
|
|
1A -> 10A = 0.692935
|
|
1A -> 11A = -0.107624
|
|
1B -> 10B = 0.692935
|
|
1B -> 11B = 0.107624
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.860939 eV f = 0.0045 <S**2> = 1.3892
|
|
-------------------------------------------------------------
|
|
1A -> 10A = -0.102893
|
|
1A -> 11A = -0.693169
|
|
1B -> 10B = -0.102893
|
|
1B -> 11B = 0.693169
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 34.769826 eV f = 0.0000 <S**2> = 0.9583
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.662546
|
|
1A -> 12A = 0.225425
|
|
1B -> 11B = -0.662546
|
|
1B -> 12B = 0.225425
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.250817
|
|
|
|
Total CPU time for CIS = 0.009 seconds
|
|
|
|
Total CPU time for QuAcK = 25.229 seconds
|
|
|