2748 lines
199 KiB
Plaintext
2748 lines
199 KiB
Plaintext
210 significant shell pairs computed in 0.000135 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.600752 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 = 1.207 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 |
|
||
| 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 |
|
||
| 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 |
|
||
| 20 | -1.0272243837 | -0.5675970872 | 0.001592 |
|
||
| 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 |
|
||
| 27 | -1.0272653508 | -0.5714116227 | 0.000256 |
|
||
| 28 | -1.0272657838 | -0.5715787118 | 0.000196 |
|
||
| 29 | -1.0272660372 | -0.5717066049 | 0.000150 |
|
||
| 30 | -1.0272661854 | -0.5718044282 | 0.000114 |
|
||
| 31 | -1.0272662719 | -0.5718792116 | 0.000087 |
|
||
| 32 | -1.0272663225 | -0.5719363582 | 0.000067 |
|
||
| 33 | -1.0272663519 | -0.5719800139 | 0.000051 |
|
||
| 34 | -1.0272663691 | -0.5720133556 | 0.000039 |
|
||
| 35 | -1.0272663791 | -0.5720388153 | 0.000030 |
|
||
| 36 | -1.0272663850 | -0.5720582538 | 0.000023 |
|
||
| 37 | -1.0272663884 | -0.5720730934 | 0.000017 |
|
||
| 38 | -1.0272663904 | -0.5720844213 | 0.000013 |
|
||
| 39 | -1.0272663915 | -0.5720930679 | 0.000010 |
|
||
| 40 | -1.0272663922 | -0.5720996676 | 0.000008 |
|
||
| 41 | -1.0272663926 | -0.5721047048 | 0.000006 |
|
||
| 42 | -1.0272663928 | -0.5721085493 | 0.000004 |
|
||
| 43 | -1.0272663929 | -0.5721114834 | 0.000003 |
|
||
| 44 | -1.0272663930 | -0.5721137228 | 0.000003 |
|
||
| 45 | -1.0272663931 | -0.5721154318 | 0.000002 |
|
||
| 46 | -1.0272663931 | -0.5721167361 | 0.000002 |
|
||
| 47 | -1.0272663931 | -0.5721177314 | 0.000001 |
|
||
| 48 | -1.0272663931 | -0.5721184911 | 0.000001 |
|
||
| 49 | -1.0272663931 | -0.5721190708 | 0.000001 |
|
||
| 50 | -1.0272663931 | -0.5721195133 | 0.000001 |
|
||
| 51 | -1.0272663931 | -0.5721198509 | 0.000000 |
|
||
| 52 | -1.0272663931 | -0.5721201086 | 0.000000 |
|
||
| 53 | -1.0272663931 | -0.5721203052 | 0.000000 |
|
||
| 54 | -1.0272663931 | -0.5721204553 | 0.000000 |
|
||
| 55 | -1.0272663931 | -0.5721205699 | 0.000000 |
|
||
| 56 | -1.0272663931 | -0.5721206573 | 0.000000 |
|
||
| 57 | -1.0272663931 | -0.5721207240 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.7998677964 au
|
||
One-electron a energy: -0.8999338982 au
|
||
One-electron b energy: -0.8999338982 au
|
||
Kinetic energy: 0.8935394650 au
|
||
Kinetic a energy: 0.4467697325 au
|
||
Kinetic b energy: 0.4467697325 au
|
||
Potential energy: -2.6934072613 au
|
||
Potential a energy: -1.3467036307 au
|
||
Potential b energy: -1.3467036307 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.4076516028 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.4076516028 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.9797723267 au
|
||
Hartree aa energy: 0.2860603620 au
|
||
Hartree ab energy: 0.4076516028 au
|
||
Hartree bb energy: 0.2860603620 au
|
||
Exchange energy: -0.5721207240 au
|
||
Exchange a energy: -0.2860603620 au
|
||
Exchange b energy: -0.2860603620 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3922161936 au
|
||
Nuclear repulsion: 0.3649498005 au
|
||
UHF energy: -1.0272663931 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.395683 eV
|
||
UHF LUMO a energy: 1.892103 eV
|
||
UHF HOMOa-LUMOa gap: 15.287786 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.395683 eV
|
||
UHF LUMO b energy: 1.892103 eV
|
||
UHF HOMOb-LUMOb gap : 15.287786 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.741342
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.508068
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.92441228 -0.35267972 0.09619315 -0.15094923 0.00000000
|
||
2 -0.01155924 -0.02095458 0.23699216 0.12656875 0.00000000
|
||
3 -0.01690045 0.18573207 -2.31563610 -1.22784507 0.00000000
|
||
4 -0.00076188 -0.75662778 1.94187996 1.73110878 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.07870787
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.51603400
|
||
7 0.00250772 -0.01673179 -0.01928136 0.16079496 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.28352982
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.85891228
|
||
10 -0.00504971 0.08032327 0.06627221 -0.57826975 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.15621288
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.02418162
|
||
13 0.01314021 0.01725522 -0.03704945 0.30235009 0.00000000
|
||
14 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00032724
|
||
17 0.00080809 -0.00169046 0.02116448 0.00771063 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00214548
|
||
19 0.00099118 -0.00188404 0.01966671 0.01017219 0.00000000
|
||
20 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00189877
|
||
23 0.00037817 -0.02273495 0.24745945 0.11907085 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01244894
|
||
25 0.00306248 -0.01470950 0.24478841 0.10353596 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11446136
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.33560935
|
||
28 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05118868
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05148286
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.75044532
|
||
33 0.00123233 -0.01232500 -0.00819877 0.10256443 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.33753813
|
||
35 0.00350719 -0.02761824 -0.03225007 0.23259787 0.00000000
|
||
36 0.29510050 0.71624800 0.09306478 0.13025284 0.00000000
|
||
37 -0.02126971 0.02976145 0.12707540 -0.32957936 0.00000000
|
||
38 -0.05897279 -0.71473242 -1.10026542 2.61872589 0.00000000
|
||
39 -0.04075150 1.19517330 0.25863961 -2.44313752 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490866
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.42556196
|
||
42 -0.00405175 -0.02858625 0.08858625 0.08476269 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.23527112
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.54251276
|
||
45 0.00303981 0.11181983 -0.32516121 -0.30856234 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.11918580
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.78142025
|
||
48 -0.01915724 -0.03609826 0.13366581 0.15489354 0.00000000
|
||
49 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00035578
|
||
52 0.00074622 0.00757231 0.01151062 -0.02012112 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00233261
|
||
54 0.00136807 0.00773929 0.00893207 -0.02043755 0.00000000
|
||
55 0.00049512 0.07343198 0.12400970 -0.27828574 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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
|
||
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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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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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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26 0.00000000 -0.05523722 -0.45770468 0.00000000 0.00000000
|
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27 0.00000000 0.20469175 -0.02470284 0.00000000 0.00000000
|
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28 1.54936124 0.00000000 0.00000000 0.22217188 -2.15599593
|
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|
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
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33 1.54936124 0.00000000 0.00000000 0.22217188 -2.15599593
|
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|
||
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
|
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40 0.00000000 0.01661656 0.13768752 0.00000000 0.00000000
|
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41 0.00000000 -0.13768752 0.01661656 0.00000000 0.00000000
|
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42 1.64422631 0.00000000 0.00000000 -0.00100960 -2.34537024
|
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43 0.00000000 -0.06200172 -0.51375648 0.00000000 0.00000000
|
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44 0.00000000 0.51375648 -0.06200172 0.00000000 0.00000000
|
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45 -6.08313048 0.00000000 0.00000000 0.70953805 8.90287036
|
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46 0.00000000 -0.02403717 -0.19917595 0.00000000 0.00000000
|
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47 0.00000000 0.19917595 -0.02403717 0.00000000 0.00000000
|
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48 0.84420639 0.00000000 0.00000000 -0.27553188 0.75404368
|
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49 -0.24461277 0.00000000 0.00000000 0.54110070 -0.45616217
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.10270948 -0.85106768 0.00000000 0.00000000
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52 -0.24461277 0.00000000 0.00000000 0.54110070 -0.45616217
|
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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
|
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.08805507 0.72963883 0.00000000 0.00000000
|
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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
|
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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
|
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 -0.02866198 -0.23749792 0.00000000 0.00000000
|
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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
|
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4 -1.30343299 0.00000000 0.00000000 0.00000000 0.00000000
|
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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
|
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13 0.39622520 0.00000000 0.00000000 0.00000000 0.00000000
|
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14 -0.24049659 0.00000000 0.00000000 0.00000000 0.00000000
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 0.01232542 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
|
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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
|
||
69 22.55519068
|
||
70 23.65783788
|
||
|
||
Total CPU time for UHF = 4.609 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 16.010 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.567468 | 15.441600 |
|
||
| 2 | 0.625432 | 17.018859 |
|
||
| 3 | 0.743755 | 20.238600 |
|
||
| 4 | 0.789628 | 21.486872 |
|
||
| 5 | 0.850047 | 23.130961 |
|
||
| 6 | 0.924925 | 25.168488 |
|
||
| 7 | 0.933944 | 25.413905 |
|
||
| 8 | 0.933944 | 25.413905 |
|
||
| 9 | 1.010869 | 27.507149 |
|
||
| 10 | 1.010869 | 27.507149 |
|
||
| 11 | 1.112482 | 30.272173 |
|
||
| 12 | 1.161150 | 31.596495 |
|
||
| 13 | 1.161720 | 31.612003 |
|
||
| 14 | 1.161720 | 31.612003 |
|
||
| 15 | 1.190785 | 32.402911 |
|
||
| 16 | 1.190785 | 32.402911 |
|
||
| 17 | 1.455021 | 39.593145 |
|
||
| 18 | 1.482971 | 40.353706 |
|
||
| 19 | 1.669412 | 45.427022 |
|
||
| 20 | 1.726694 | 46.985747 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.395683 -13.395683| -0.050783 -0.050783| 0.947283 0.947283| -13.443789 -13.443789|
|
||
| 2| 1.892103 1.892103| -0.811060 -0.811060| 0.972771 0.972771| 1.103128 1.103128|
|
||
| 3| 6.553740 6.553740| -0.299654 -0.299654| 0.989119 0.989119| 6.257347 6.257347|
|
||
| 4| 9.604455 9.604455| -1.034264 -1.034264| 0.961918 0.961918| 8.609577 8.609577|
|
||
| 5| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138|
|
||
| 6| 11.770119 11.770119| -0.637371 -0.637371| 0.978991 0.978991| 11.146138 11.146138|
|
||
| 7| 16.497455 16.497455| -1.367221 -1.367221| 0.787251 0.787251| 15.421109 15.421109|
|
||
| 8| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133|
|
||
| 9| 17.969496 17.969496| -0.870963 -0.870963| 0.955681 0.955681| 17.137133 17.137133|
|
||
| 10| 25.942103 25.942103| -1.131940 -1.131940| 0.801919 0.801919| 25.034378 25.034378|
|
||
| 11| 31.453791 31.453791| -2.063068 -2.063068| 0.266856 0.266856| 30.903249 30.903249|
|
||
| 12| 33.708777 33.708777| -1.344069 -1.344069| 0.528520 0.528520| 32.998410 32.998410|
|
||
| 13| 45.979155 45.979155| -1.501366 -1.501366| 0.410787 0.410787| 45.362413 45.362413|
|
||
| 14| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671|
|
||
| 15| 47.538798 47.538798| -1.081976 -1.081976| 0.851338 0.851338| 46.617671 46.617671|
|
||
| 16| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235|
|
||
| 17| 53.379758 53.379758| -0.551679 -0.551679| 0.854706 0.854706| 52.908235 52.908235|
|
||
| 18| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532|
|
||
| 19| 53.426286 53.426286| -1.656285 -1.656285| 0.503992 0.503992| 52.591532 52.591532|
|
||
| 20| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967|
|
||
| 21| 54.391266 54.391266| -0.845027 -0.845027| 0.872515 0.872515| 53.653967 53.653967|
|
||
| 22| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198|
|
||
| 23| 60.946964 60.946964| -1.391585 -1.391585| 0.898807 0.898807| 59.696198 59.696198|
|
||
| 24| 62.931786 62.931786| -13.806178 -13.806178| 0.018716 0.018716| 62.673392 62.673392|
|
||
| 25| 71.050401 71.050401| -1.756317 -1.756317| 0.477602 0.477602| 70.211580 70.211580|
|
||
| 26| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723|
|
||
| 27| 75.262933 75.262933| -0.806981 -0.806981| 0.306339 0.306339| 75.015723 75.015723|
|
||
| 28| 83.419967 83.419967| -0.097375 -0.097375| 0.460689 0.460689| 83.375108 83.375108|
|
||
| 29| 85.112429 85.112429| 0.401616 0.401616| 0.087938 0.087938| 85.147746 85.147746|
|
||
| 30| 102.527361 102.527361| -5.450547 -5.450547| 0.036757 0.036757| 102.327013 102.327013|
|
||
| 31| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465|
|
||
| 32| 120.454466 120.454466| -1.011616 -1.011616| 0.755227 0.755227| 119.690465 119.690465|
|
||
| 33| 122.899750 122.899750| -0.537521 -0.537521| 0.210919 0.210919| 122.786377 122.786377|
|
||
| 34| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808|
|
||
| 35| 123.635148 123.635148| -1.337485 -1.337485| 0.744936 0.744936| 122.638808 122.638808|
|
||
| 36| 133.356096 133.356096| -1.704991 -1.704991| 0.653433 0.653433| 132.242000 132.242000|
|
||
| 37| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283|
|
||
| 38| 154.257878 154.257878| 0.469438 0.469438| 0.426903 0.426903| 154.458283 154.458283|
|
||
| 39| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603|
|
||
| 40| 158.090835 158.090835| -0.854482 -0.854482| 0.883848 0.883848| 157.335603 157.335603|
|
||
| 41| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129|
|
||
| 42| 164.077420 164.077420| -1.330285 -1.330285| 0.936108 0.936108| 162.832129 162.832129|
|
||
| 43| 164.270561 164.270561| -0.787714 -0.787714| 0.616388 0.616388| 163.785023 163.785023|
|
||
| 44| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637|
|
||
| 45| 166.255491 166.255491| -1.527330 -1.527330| 0.922430 0.922430| 164.846637 164.846637|
|
||
| 46| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820|
|
||
| 47| 173.884692 173.884692| -5.946338 -5.946338| 0.190011 0.190011| 172.754820 172.754820|
|
||
| 48| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752|
|
||
| 49| 196.136056 196.136056| -0.606263 -0.606263| 0.226476 0.226476| 195.998752 195.998752|
|
||
| 50| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438|
|
||
| 51| 220.134135 220.134135| -0.809869 -0.809869| 0.149033 0.149033| 220.013438 220.013438|
|
||
| 52| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240|
|
||
| 53| 223.969838 223.969838| -1.790918 -1.790918| 0.574342 0.574342| 222.941240 222.941240|
|
||
| 54| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468|
|
||
| 55| 223.970317 223.970317| -3.024241 -3.024241| 0.411624 0.411624| 222.725468 222.725468|
|
||
| 56| 225.887726 225.887726| -0.529190 -0.529190| 0.670646 0.670646| 225.532827 225.532827|
|
||
| 57| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468|
|
||
| 58| 234.358283 234.358283| -3.008086 -3.008086| 0.516879 0.516879| 232.803468 232.803468|
|
||
| 59| 243.115101 243.115101| 4.093674 4.093674| 0.034646 0.034646| 243.256931 243.256931|
|
||
| 60| 250.160679 250.160679| -2.570049 -2.570049| 0.786712 0.786712| 248.138792 248.138792|
|
||
| 61| 260.624515 260.624515| -2.585554 -2.585554| 0.422691 0.422691| 259.531623 259.531623|
|
||
| 62| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157|
|
||
| 63| 263.941514 263.941514| -2.297698 -2.297698| 0.650806 0.650806| 262.446157 262.446157|
|
||
| 64| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642|
|
||
| 65| 265.865292 265.865292| -3.087993 -3.087993| 0.306235 0.306235| 264.919642 264.919642|
|
||
| 66| 268.644727 268.644727| -1.813673 -1.813673| 0.203236 0.203236| 268.276124 268.276124|
|
||
| 67| 270.131998 270.131998| -3.557378 -3.557378| 0.467896 0.467896| 268.467515 268.467515|
|
||
| 68| 283.354705 283.354705| -6.163831 -6.163831| 0.192258 0.192258| 282.169658 282.169658|
|
||
| 69| 613.758000 613.758000| -1.081795 -1.081795| 0.967091 0.967091| 612.711806 612.711806|
|
||
| 70| 643.762559 643.762559| -1.257348 -1.257348| 0.105751 0.105751| 643.629593 643.629593|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.443789 eV
|
||
UG0W0 LUMO energy: 1.103128 eV
|
||
UG0W0 HOMO-LUMO gap : 14.546916 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.069338 au
|
||
RPA@UG0W0 correlation energy: -0.042071 au
|
||
GM@UG0W0 total energy : -1.105120 au
|
||
GM@UG0W0 correlation energy: -0.077854 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.205283 | 5.586037 |
|
||
| 2 | 0.312054 | 8.491430 |
|
||
| 3 | 0.450385 | 12.255600 |
|
||
| 4 | 0.499406 | 13.589531 |
|
||
| 5 | 0.539272 | 14.674325 |
|
||
| 6 | 0.539272 | 14.674325 |
|
||
| 7 | 0.542438 | 14.760502 |
|
||
| 8 | 0.590031 | 16.055556 |
|
||
| 9 | 0.627320 | 17.070257 |
|
||
| 10 | 0.627320 | 17.070257 |
|
||
| 11 | 0.717361 | 19.520398 |
|
||
| 12 | 0.772683 | 21.025768 |
|
||
| 13 | 0.798579 | 21.730433 |
|
||
| 14 | 0.798579 | 21.730433 |
|
||
| 15 | 0.831603 | 22.629058 |
|
||
| 16 | 0.831603 | 22.629058 |
|
||
| 17 | 1.096110 | 29.826679 |
|
||
| 18 | 1.124903 | 30.610167 |
|
||
| 19 | 1.265753 | 34.442901 |
|
||
| 20 | 1.304329 | 35.492590 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.580408 2.497690 0.519610
|
||
3 0.000000 -0.000000 0.189887 0.036057 0.010826
|
||
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 0.306665 0.094043 0.036992
|
||
9 0.110065 -1.336817 0.000000 1.799194 0.752447
|
||
10 1.336817 0.110065 -0.000000 1.799194 0.752447
|
||
11 0.000000 0.000000 0.512940 0.263108 0.125829
|
||
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.116561 -0.182988 -0.000000 0.047071 0.025060
|
||
14 -0.182988 0.116561 0.000000 0.047071 0.025060
|
||
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 -0.125896 0.015850 0.011886
|
||
19 -0.000000 -0.000000 -0.068005 0.004625 0.003902
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 5.586037 eV f = 0.0000 <S**2> = 0.9932
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.678716
|
||
1A -> 4A = 0.194931
|
||
1B -> 2B = -0.678716
|
||
1B -> 4B = -0.194931
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.491430 eV f = 0.5196 <S**2> = 0.0688
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.692578
|
||
1A -> 3A = 0.130801
|
||
1B -> 2B = -0.692578
|
||
1B -> 3B = 0.130801
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.255600 eV f = 0.0108 <S**2> = 1.6531
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.138292
|
||
1A -> 3A = -0.682919
|
||
1B -> 2B = -0.138292
|
||
1B -> 3B = -0.682919
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.589531 eV f = 0.0000 <S**2> = 0.8857
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.665924
|
||
1A -> 4A = 0.220139
|
||
1B -> 3B = -0.665924
|
||
1B -> 4B = -0.220139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 14.674325 eV f = 0.0000 <S**2> = 1.6666
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.701026
|
||
1B -> 5B = 0.679142
|
||
1B -> 6B = -0.189924
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 14.674325 eV f = 0.0000 <S**2> = 1.6666
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.701026
|
||
1B -> 5B = -0.189924
|
||
1B -> 6B = -0.679142
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 14.760502 eV f = 0.0000 <S**2> = 1.1012
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.180117
|
||
1A -> 3A = 0.236313
|
||
1A -> 4A = -0.638920
|
||
1B -> 2B = -0.180117
|
||
1B -> 3B = -0.236313
|
||
1B -> 4B = 0.638920
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.055556 eV f = 0.0370 <S**2> = 0.2978
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.104112
|
||
1A -> 4A = 0.698096
|
||
1B -> 3B = 0.104112
|
||
1B -> 4B = 0.698096
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.070257 eV f = 0.7524 <S**2> = 0.3526
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.684823
|
||
1A -> 6A = 0.162882
|
||
1B -> 5B = 0.649081
|
||
1B -> 6B = -0.272411
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.070257 eV f = 0.7524 <S**2> = 0.3526
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.162882
|
||
1A -> 6A = 0.684823
|
||
1B -> 5B = -0.272411
|
||
1B -> 6B = -0.649081
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.520398 eV f = 0.1258 <S**2> = 1.6709
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.700831
|
||
1B -> 7B = -0.700831
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 21.025768 eV f = 0.0000 <S**2> = 0.3185
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.704600
|
||
1B -> 7B = -0.704600
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.730433 eV f = 0.0251 <S**2> = 1.6465
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.387574
|
||
1A -> 9A = -0.586750
|
||
1B -> 8B = -0.676739
|
||
1B -> 9B = 0.191084
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.730433 eV f = 0.0251 <S**2> = 1.6465
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.586750
|
||
1A -> 9A = 0.387574
|
||
1B -> 8B = 0.191084
|
||
1B -> 9B = 0.676739
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.629058 eV f = 0.0000 <S**2> = 0.3338
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.555854
|
||
1A -> 9A = -0.434927
|
||
1B -> 8B = 0.583191
|
||
1B -> 9B = -0.397522
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.629058 eV f = 0.0000 <S**2> = 0.3338
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.434927
|
||
1A -> 9A = 0.555854
|
||
1B -> 8B = -0.397522
|
||
1B -> 9B = -0.583191
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 29.826679 eV f = 0.0000 <S**2> = 1.6756
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.702081
|
||
1B -> 10B = 0.702081
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 30.610167 eV f = 0.0119 <S**2> = 0.3292
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.703888
|
||
1B -> 10B = -0.703888
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.442901 eV f = 0.0039 <S**2> = 1.5338
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.702131
|
||
1B -> 11B = 0.702131
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.492590 eV f = 0.0000 <S**2> = 0.9599
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.664444
|
||
1A -> 12A = 0.237315
|
||
1B -> 11B = -0.664444
|
||
1B -> 12B = 0.237315
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.264061
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0272663931
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.538 seconds
|
||
|
||
Total CPU time for QuAcK = 22.366 seconds
|
||
|