2665 lines
195 KiB
Plaintext
2665 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.446560 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 2
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Number of spin-down electron 0
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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 2.0786987380
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------------------
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Nuclear repulsion energy = 0.4810701915
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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 = 1.169 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 | -0.8773362535 | -0.7278525623 | 1.000000 |
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| 2 | -0.8995036607 | -0.6802604172 | 0.016910 |
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| 3 | -0.9019461636 | -0.6642659103 | 0.004863 |
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||
| 4 | -0.9023165884 | -0.6587270180 | 0.002596 |
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||
| 5 | -0.9023909915 | -0.6567310391 | 0.001378 |
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||
| 6 | -0.9024086927 | -0.6559825480 | 0.000730 |
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||
| 7 | -0.9024132566 | -0.6556916806 | 0.000386 |
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||
| 8 | -0.9024144768 | -0.6555752326 | 0.000204 |
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||
| 9 | -0.9024148089 | -0.6555274951 | 0.000108 |
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||
| 10 | -0.9024149001 | -0.6555075661 | 0.000057 |
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||
| 11 | -0.9024149253 | -0.6554991326 | 0.000030 |
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||
| 12 | -0.9024149323 | -0.6554955281 | 0.000016 |
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||
| 13 | -0.9024149343 | -0.6554939765 | 0.000008 |
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||
| 14 | -0.9024149348 | -0.6554933051 | 0.000004 |
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||
| 15 | -0.9024149350 | -0.6554930136 | 0.000002 |
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||
| 16 | -0.9024149350 | -0.6554928867 | 0.000001 |
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||
| 17 | -0.9024149350 | -0.6554928314 | 0.000001 |
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||
| 18 | -0.9024149350 | -0.6554928072 | 0.000000 |
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||
| 19 | -0.9024149350 | -0.6554927967 | 0.000000 |
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||
| 20 | -0.9024149350 | -0.6554927921 | 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: -1.7339588493 au
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One-electron a energy: -1.7339588493 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1549142810 au
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||
Kinetic a energy: 1.1549142810 au
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||
Kinetic b energy: 0.0000000000 au
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||
Potential energy: -2.8888731304 au
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||
Potential a energy: -2.8888731304 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3504737228 au
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||
Two-electron aa energy: 0.3504737228 au
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||
Two-electron ab energy: 0.0000000000 au
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||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0059665149 au
|
||
Hartree aa energy: 1.0059665149 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6554927921 au
|
||
Exchange a energy: -0.6554927921 au
|
||
Exchange b energy: 0.0000000000 au
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||
-------------------------------------------------
|
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Electronic energy: -1.3834851265 au
|
||
Nuclear repulsion: 0.4810701915 au
|
||
UHF energy: -0.9024149350 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -8.445301 eV
|
||
UHF LUMO a energy: 5.265885 eV
|
||
UHF HOMOa-LUMOa gap: 13.711186 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -1.094939 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
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
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||
1 0.77935289 -0.71891440 -0.07953774 0.12035772 -0.00000037
|
||
2 -0.00140706 -0.01543395 -0.16310679 -0.22987392 0.00000022
|
||
3 -0.09286587 -0.07503258 1.56028558 1.75518802 -0.00000149
|
||
4 -0.14621655 -0.45570064 -1.10676654 -2.91450098 0.00000200
|
||
5 -0.00000002 0.00000014 -0.00000001 -0.00000028 -0.40205771
|
||
6 -0.00000001 0.00000006 -0.00000001 -0.00000012 -0.17575429
|
||
7 -0.00602569 0.00362291 0.01805124 -0.10761011 0.00000010
|
||
8 0.00000006 -0.00000050 0.00000005 0.00000099 1.43388357
|
||
9 0.00000003 -0.00000021 0.00000002 0.00000043 0.62680352
|
||
10 0.04293066 0.00775023 -0.04235393 0.36939478 -0.00000033
|
||
11 -0.00000011 0.00000036 -0.00000002 -0.00000056 -0.77456347
|
||
12 -0.00000005 0.00000015 -0.00000001 -0.00000024 -0.33859033
|
||
13 -0.00701269 0.01723691 0.03960200 -0.35346916 0.00000037
|
||
14 0.00054455 -0.00054085 -0.01512886 -0.01212653 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00369630
|
||
17 0.00054455 -0.00054085 -0.01512886 -0.01212653 0.00000001
|
||
18 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00161579
|
||
19 0.00201597 -0.00019724 -0.01516121 -0.01723911 0.00000001
|
||
20 0.00289960 -0.00436215 -0.18332782 -0.17811375 0.00000016
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
22 -0.00000000 0.00000001 -0.00000000 -0.00000000 0.00175733
|
||
23 0.00289960 -0.00436215 -0.18332782 -0.17811375 0.00000016
|
||
24 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00076819
|
||
25 0.00684397 -0.00780908 -0.16210867 -0.27149326 0.00000024
|
||
26 -0.00000003 0.00000021 -0.00000002 -0.00000040 -0.58180652
|
||
27 -0.00000001 0.00000004 -0.00000000 -0.00000008 -0.11373945
|
||
28 -0.00581653 0.00030662 0.00856299 -0.06806896 0.00000006
|
||
29 -0.00000001 0.00000009 -0.00000001 -0.00000018 -0.26019178
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 0.00000009 -0.00000001 -0.00000018 -0.26454992
|
||
32 -0.00000001 0.00000009 -0.00000001 -0.00000017 -0.25432914
|
||
33 -0.00581653 0.00030662 0.00856299 -0.06806896 0.00000006
|
||
34 -0.00000001 0.00000004 -0.00000000 -0.00000008 -0.11564455
|
||
35 -0.01191547 -0.00137408 0.02399828 -0.19167920 0.00000017
|
||
36 0.77935289 0.71891440 -0.07953774 -0.12035772 0.00000037
|
||
37 -0.00140706 0.01543395 -0.16310679 0.22987392 -0.00000022
|
||
38 -0.09286587 0.07503258 1.56028558 -1.75518802 0.00000149
|
||
39 -0.14621655 0.45570064 -1.10676654 2.91450098 -0.00000200
|
||
40 0.00000002 0.00000014 0.00000001 -0.00000028 -0.40205771
|
||
41 0.00000001 0.00000006 0.00000001 -0.00000012 -0.17575429
|
||
42 0.00602569 0.00362291 -0.01805124 -0.10761011 0.00000010
|
||
43 -0.00000006 -0.00000050 -0.00000005 0.00000099 1.43388357
|
||
44 -0.00000003 -0.00000021 -0.00000002 0.00000043 0.62680352
|
||
45 -0.04293066 0.00775023 0.04235393 0.36939478 -0.00000033
|
||
46 0.00000011 0.00000036 0.00000002 -0.00000056 -0.77456347
|
||
47 0.00000005 0.00000015 0.00000001 -0.00000024 -0.33859033
|
||
48 0.00701269 0.01723691 -0.03960200 -0.35346916 0.00000037
|
||
49 0.00054455 0.00054085 -0.01512886 0.01212653 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 0.00000000 0.00369630
|
||
52 0.00054455 0.00054085 -0.01512886 0.01212653 -0.00000001
|
||
53 0.00000000 -0.00000000 0.00000000 0.00000000 0.00161579
|
||
54 0.00201597 0.00019724 -0.01516121 0.01723911 -0.00000001
|
||
55 0.00289960 0.00436215 -0.18332782 0.17811375 -0.00000016
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000000 -0.00000001 -0.00000000 0.00000000 -0.00175733
|
||
58 0.00289960 0.00436215 -0.18332782 0.17811375 -0.00000016
|
||
59 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00076819
|
||
60 0.00684397 0.00780908 -0.16210867 0.27149326 -0.00000024
|
||
61 0.00000003 0.00000021 0.00000002 -0.00000040 -0.58180652
|
||
62 0.00000001 0.00000004 0.00000000 -0.00000008 -0.11373945
|
||
63 0.00581653 0.00030662 -0.00856299 -0.06806896 0.00000006
|
||
64 0.00000001 0.00000009 0.00000001 -0.00000018 -0.26019178
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 0.00000009 0.00000001 -0.00000018 -0.26454992
|
||
67 0.00000001 0.00000009 0.00000001 -0.00000017 -0.25432914
|
||
68 0.00581653 0.00030662 -0.00856299 -0.06806896 0.00000006
|
||
69 0.00000001 0.00000004 0.00000000 -0.00000008 -0.11564455
|
||
70 0.01191547 -0.00137408 -0.02399828 -0.19167920 0.00000017
|
||
6 7 8 9 10
|
||
1 -0.00000000 -0.13052499 -0.00000003 0.00000001 -0.51045365
|
||
2 0.00000000 -0.06978625 0.00000002 -0.00000001 -0.10149732
|
||
3 -0.00000001 1.05598143 -0.00000032 0.00000009 -4.23602512
|
||
4 0.00000001 -0.43195154 0.00000015 -0.00000004 -1.22691850
|
||
5 -0.17575429 -0.00000015 -0.47317589 0.37943833 -0.00000006
|
||
6 0.40205771 -0.00000007 -0.37943833 -0.47317589 -0.00000003
|
||
7 0.00000000 -0.58499566 0.00000019 -0.00000005 -0.46443367
|
||
8 0.62680352 0.00000056 1.72718640 -1.38502561 0.00000021
|
||
9 -1.43388357 0.00000024 1.38502561 1.72718640 0.00000009
|
||
10 -0.00000000 2.07093514 -0.00000067 0.00000018 1.63054163
|
||
11 -0.33859033 -0.00000043 -1.22519579 0.98248084 -0.00000006
|
||
12 0.77456347 -0.00000018 -0.98248084 -1.22519579 -0.00000003
|
||
13 0.00000000 -1.24676192 0.00000038 -0.00000011 -4.35645886
|
||
14 0.00000000 -0.00546563 0.00000000 0.00000000 -0.01436081
|
||
15 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 -0.00161579 0.00000000 0.00635235 -0.00509393 0.00000000
|
||
17 -0.00000000 -0.00546563 0.00000000 -0.00000000 -0.01436081
|
||
18 0.00369630 0.00000000 0.00509393 0.00635235 0.00000000
|
||
19 0.00000000 0.00215101 -0.00000000 0.00000000 0.00790656
|
||
20 0.00000000 -0.04590009 0.00000001 -0.00000001 0.06906180
|
||
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
22 0.00076819 -0.00000002 -0.02495785 0.02001362 0.00000000
|
||
23 0.00000000 -0.04590009 0.00000001 0.00000000 0.06906180
|
||
24 -0.00175733 -0.00000001 -0.02001362 -0.02495785 0.00000000
|
||
25 0.00000000 -0.08914976 0.00000003 -0.00000001 -0.64216323
|
||
26 -0.25432914 -0.00000022 -0.68450633 0.54890358 -0.00000009
|
||
27 0.26019178 -0.00000004 -0.24547714 -0.30612054 -0.00000002
|
||
28 0.00000000 -0.37924539 0.00000012 -0.00000003 -0.28927847
|
||
29 -0.11373945 -0.00000010 -0.30612054 0.24547714 -0.00000004
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.11564455 -0.00000010 -0.30811160 0.24707377 -0.00000004
|
||
32 0.58180652 -0.00000010 -0.54890358 -0.68450633 -0.00000004
|
||
33 0.00000000 -0.37924539 0.00000012 -0.00000003 -0.28927847
|
||
34 0.26454992 -0.00000004 -0.24707377 -0.30811160 -0.00000002
|
||
35 0.00000000 -0.83165523 0.00000027 -0.00000007 -0.81952508
|
||
36 0.00000000 -0.13052499 -0.00000003 0.00000001 0.51045365
|
||
37 -0.00000000 -0.06978625 0.00000002 -0.00000001 0.10149732
|
||
38 0.00000001 1.05598143 -0.00000032 0.00000009 4.23602512
|
||
39 -0.00000001 -0.43195154 0.00000015 -0.00000004 1.22691850
|
||
40 -0.17575429 0.00000015 0.47317589 -0.37943833 -0.00000006
|
||
41 0.40205771 0.00000007 0.37943833 0.47317589 -0.00000003
|
||
42 0.00000000 0.58499566 -0.00000019 0.00000005 -0.46443367
|
||
43 0.62680352 -0.00000056 -1.72718640 1.38502561 0.00000021
|
||
44 -1.43388357 -0.00000024 -1.38502561 -1.72718640 0.00000009
|
||
45 -0.00000000 -2.07093514 0.00000067 -0.00000018 1.63054163
|
||
46 -0.33859033 0.00000043 1.22519579 -0.98248084 -0.00000006
|
||
47 0.77456347 0.00000018 0.98248084 1.22519579 -0.00000003
|
||
48 0.00000000 1.24676192 -0.00000038 0.00000011 -4.35645886
|
||
49 -0.00000000 -0.00546563 0.00000000 0.00000000 0.01436081
|
||
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
51 0.00161579 0.00000000 0.00635235 -0.00509393 -0.00000000
|
||
52 0.00000000 -0.00546563 0.00000000 -0.00000000 0.01436081
|
||
53 -0.00369630 0.00000000 0.00509393 0.00635235 0.00000000
|
||
54 0.00000000 0.00215101 -0.00000000 0.00000000 -0.00790656
|
||
55 0.00000000 -0.04590009 0.00000001 -0.00000001 -0.06906180
|
||
56 -0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
57 -0.00076819 -0.00000002 -0.02495785 0.02001362 -0.00000000
|
||
58 -0.00000000 -0.04590009 0.00000001 0.00000000 -0.06906180
|
||
59 0.00175733 -0.00000001 -0.02001362 -0.02495785 -0.00000000
|
||
60 -0.00000000 -0.08914976 0.00000003 -0.00000001 0.64216323
|
||
61 -0.25432914 0.00000022 0.68450633 -0.54890358 -0.00000009
|
||
62 0.26019178 0.00000004 0.24547714 0.30612054 -0.00000002
|
||
63 0.00000000 0.37924539 -0.00000012 0.00000003 -0.28927847
|
||
64 -0.11373945 0.00000010 0.30612054 -0.24547714 -0.00000004
|
||
65 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
66 -0.11564455 0.00000010 0.30811160 -0.24707377 -0.00000004
|
||
67 0.58180652 0.00000010 0.54890358 0.68450633 -0.00000004
|
||
68 0.00000000 0.37924539 -0.00000012 0.00000003 -0.28927847
|
||
69 0.26454992 0.00000004 0.24707377 0.30811160 -0.00000002
|
||
70 0.00000000 0.83165523 -0.00000027 0.00000007 -0.81952508
|
||
11 12 13 14 15
|
||
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||
66 -1.47394822 -0.36044832 -0.00000004 -0.00000012 -1.91929999
|
||
67 0.83399226 -3.41036795 -0.00000004 -0.00000012 -0.08266696
|
||
68 0.00000032 0.00000024 1.38273440 -4.75703682 -0.00000002
|
||
69 0.36044832 -1.47394822 -0.00000002 -0.00000005 -0.04920332
|
||
70 0.00000054 0.00000041 2.37629278 -8.59604751 0.00000001
|
||
66 67 68 69 70
|
||
1 -0.00000014 4.55689356 0.07616667 -54.60477177 -59.81113301
|
||
2 0.00000005 -1.42429881 1.02286650 26.73897754 28.50610010
|
||
3 0.00000009 -2.92706186 0.83348658 31.87096781 37.35112544
|
||
4 0.00000004 -1.20856052 0.31885605 15.49058126 16.62546081
|
||
5 -0.02277539 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
6 0.88841176 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
7 0.00000001 -0.06108285 -1.91274251 0.02038411 0.89310378
|
||
8 0.15339303 -0.00000014 0.00000001 0.00000001 0.00000001
|
||
9 -5.98348345 -0.00000006 0.00000000 0.00000001 0.00000000
|
||
10 -0.00000001 -2.85088877 7.31306170 -0.13183999 -3.13588804
|
||
11 -0.01475515 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
12 0.57556181 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
13 -0.00000000 0.47461945 1.57919699 -0.05134169 1.46676123
|
||
14 -0.00000000 -0.03702919 0.22760516 -3.52528787 -3.80510300
|
||
15 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00512758 0.00000001 0.00000000 -0.00000000 0.00000000
|
||
17 0.00000000 -0.03702919 0.22760516 -3.52528787 -3.80510300
|
||
18 0.20001410 0.00000001 0.00000000 0.00000000 0.00000000
|
||
19 0.00000001 -0.65331390 1.42773872 -3.61099656 -3.32023610
|
||
20 -0.00000001 0.09029058 0.35265150 -3.25419285 -3.74823889
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00420098 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
23 -0.00000001 0.09029058 0.35265150 -3.25419285 -3.74823889
|
||
24 0.16386977 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
25 -0.00000002 0.90940185 3.79831350 -3.35151205 -3.05956327
|
||
26 -0.08266696 0.00000008 -0.00000000 -0.00000001 -0.00000000
|
||
27 1.44210010 0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
28 0.00000001 0.47071572 -1.15817519 0.10621930 0.58641781
|
||
29 -0.03696979 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.04920332 0.00000006 -0.00000000 -0.00000000 -0.00000000
|
||
32 3.22463386 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
33 0.00000001 0.47071572 -1.15817519 0.10621930 0.58641781
|
||
34 1.91929999 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
35 -0.00000000 2.10400262 -0.07084837 0.04735113 2.22395824
|
||
36 -0.00000014 4.55689356 -0.07616667 -54.60477177 59.81113301
|
||
37 0.00000005 -1.42429881 -1.02286650 26.73897754 -28.50610010
|
||
38 0.00000009 -2.92706186 -0.83348658 31.87096781 -37.35112544
|
||
39 0.00000004 -1.20856052 -0.31885605 15.49058126 -16.62546081
|
||
40 0.02277539 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
41 -0.88841176 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 -0.00000001 0.06108285 -1.91274251 -0.02038411 0.89310378
|
||
43 -0.15339303 0.00000014 0.00000001 -0.00000001 0.00000001
|
||
44 5.98348345 0.00000006 0.00000000 -0.00000001 0.00000000
|
||
45 0.00000001 2.85088877 7.31306170 0.13183999 -3.13588804
|
||
46 0.01475515 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
47 -0.57556181 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 0.00000000 -0.47461945 1.57919699 0.05134169 1.46676123
|
||
49 -0.00000000 -0.03702919 -0.22760516 -3.52528787 3.80510300
|
||
50 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00512758 0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
52 0.00000000 -0.03702919 -0.22760516 -3.52528787 3.80510300
|
||
53 0.20001410 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
54 0.00000001 -0.65331390 -1.42773872 -3.61099656 3.32023610
|
||
55 -0.00000001 0.09029058 -0.35265150 -3.25419285 3.74823889
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00420098 0.00000001 0.00000000 0.00000000 0.00000000
|
||
58 -0.00000001 0.09029058 -0.35265150 -3.25419285 3.74823889
|
||
59 0.16386977 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00000002 0.90940185 -3.79831350 -3.35151205 3.05956327
|
||
61 0.08266696 -0.00000008 -0.00000000 0.00000001 -0.00000000
|
||
62 -1.44210010 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
63 -0.00000001 -0.47071572 -1.15817519 -0.10621930 0.58641781
|
||
64 0.03696979 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.04920332 -0.00000006 -0.00000000 0.00000000 -0.00000000
|
||
67 -3.22463386 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
68 -0.00000001 -0.47071572 -1.15817519 -0.10621930 0.58641781
|
||
69 -1.91929999 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
70 0.00000000 -2.10400262 -0.07084837 -0.04735113 2.22395824
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.59761927 0.42889917 -0.00409539 0.00000199 0.00000000
|
||
2 0.02213346 0.08869631 -0.24250622 -0.00000351 -0.00000000
|
||
3 0.32537189 -0.68435770 1.84330595 0.00002104 0.00000002
|
||
4 -0.22997511 1.98508458 -1.12997522 -0.00002362 -0.00000003
|
||
5 -0.00000002 0.00000005 -0.00000003 0.44977189 0.19527875
|
||
6 -0.00000001 0.00000002 -0.00000002 0.19527875 -0.44977189
|
||
7 -0.01071474 0.04876515 0.00107349 -0.00000136 -0.00000000
|
||
8 0.00000007 -0.00000019 0.00000014 -1.62562409 -0.70580185
|
||
9 0.00000003 -0.00000008 0.00000006 -0.70580185 1.62562409
|
||
10 0.02614322 -0.17918751 0.01645735 0.00000463 0.00000001
|
||
11 -0.00000009 0.00000011 -0.00000004 0.81279999 0.35289569
|
||
12 -0.00000004 0.00000005 -0.00000002 0.35289569 -0.81279999
|
||
13 -0.03634276 0.19586654 -0.00195925 -0.00000443 -0.00000001
|
||
14 -0.00398494 0.00672767 -0.01649606 -0.00000013 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00348144 0.00151155
|
||
17 -0.00398494 0.00672767 -0.01649606 -0.00000012 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00151155 -0.00348144
|
||
19 -0.00442594 0.00854768 -0.01641702 -0.00000018 -0.00000000
|
||
20 -0.02712582 0.08124555 -0.21826330 -0.00000216 0.00000001
|
||
21 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000002
|
||
22 -0.00000000 -0.00000001 -0.00000000 -0.00101283 -0.00043974
|
||
23 -0.02712582 0.08124555 -0.21826330 -0.00000219 -0.00000002
|
||
24 -0.00000000 -0.00000000 -0.00000000 -0.00043974 0.00101283
|
||
25 -0.02802043 0.13043553 -0.19636738 -0.00000334 -0.00000000
|
||
26 -0.00000003 0.00000008 -0.00000005 0.65341030 0.28369302
|
||
27 -0.00000001 0.00000002 -0.00000001 0.12687137 -0.29221397
|
||
28 -0.00605410 0.03225428 -0.00289159 -0.00000085 -0.00000000
|
||
29 -0.00000001 0.00000004 -0.00000002 0.29221397 0.12687137
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 0.00000004 -0.00000002 0.29656288 0.12875955
|
||
32 -0.00000001 0.00000003 -0.00000002 0.28369302 -0.65341030
|
||
33 -0.00605410 0.03225428 -0.00289159 -0.00000085 -0.00000000
|
||
34 -0.00000001 0.00000002 -0.00000001 0.12875955 -0.29656288
|
||
35 -0.01304044 0.09241497 -0.00003323 -0.00000239 -0.00000000
|
||
36 -0.59761927 -0.42889917 -0.00409539 -0.00000199 -0.00000000
|
||
37 0.02213346 -0.08869631 -0.24250622 0.00000351 0.00000000
|
||
38 0.32537189 0.68435770 1.84330595 -0.00002104 -0.00000002
|
||
39 -0.22997511 -1.98508458 -1.12997522 0.00002362 0.00000003
|
||
40 0.00000002 0.00000005 0.00000003 0.44977189 0.19527875
|
||
41 0.00000001 0.00000002 0.00000002 0.19527875 -0.44977189
|
||
42 0.01071474 0.04876515 -0.00107349 -0.00000136 -0.00000000
|
||
43 -0.00000007 -0.00000019 -0.00000014 -1.62562409 -0.70580185
|
||
44 -0.00000003 -0.00000008 -0.00000006 -0.70580185 1.62562409
|
||
45 -0.02614322 -0.17918751 -0.01645735 0.00000463 0.00000001
|
||
46 0.00000009 0.00000011 0.00000004 0.81279999 0.35289569
|
||
47 0.00000004 0.00000005 0.00000002 0.35289569 -0.81279999
|
||
48 0.03634276 0.19586654 0.00195925 -0.00000443 -0.00000001
|
||
49 -0.00398494 -0.00672767 -0.01649606 0.00000013 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 0.00000000 -0.00000000 0.00000000 -0.00348144 -0.00151155
|
||
52 -0.00398494 -0.00672767 -0.01649606 0.00000012 -0.00000000
|
||
53 0.00000000 -0.00000000 0.00000000 -0.00151155 0.00348144
|
||
54 -0.00442594 -0.00854768 -0.01641702 0.00000018 0.00000000
|
||
55 -0.02712582 -0.08124555 -0.21826330 0.00000216 -0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 0.00000002
|
||
57 -0.00000000 0.00000001 -0.00000000 0.00101283 0.00043974
|
||
58 -0.02712582 -0.08124555 -0.21826330 0.00000219 0.00000002
|
||
59 -0.00000000 0.00000000 -0.00000000 0.00043974 -0.00101283
|
||
60 -0.02802043 -0.13043553 -0.19636738 0.00000334 0.00000000
|
||
61 0.00000003 0.00000008 0.00000005 0.65341030 0.28369302
|
||
62 0.00000001 0.00000002 0.00000001 0.12687137 -0.29221397
|
||
63 0.00605410 0.03225428 0.00289159 -0.00000085 -0.00000000
|
||
64 0.00000001 0.00000004 0.00000002 0.29221397 0.12687137
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 0.00000004 0.00000002 0.29656288 0.12875955
|
||
67 0.00000001 0.00000003 0.00000002 0.28369302 -0.65341030
|
||
68 0.00605410 0.03225428 0.00289159 -0.00000085 -0.00000000
|
||
69 0.00000001 0.00000002 0.00000001 0.12875955 -0.29656288
|
||
70 0.01304044 0.09241497 0.00003323 -0.00000239 -0.00000000
|
||
6 7 8 9 10
|
||
1 -0.21013049 0.10881188 0.00000001 0.00000013 0.20305906
|
||
2 0.34636843 0.05795061 0.00000001 0.00000012 -0.13925914
|
||
3 -2.06154755 -0.96662269 -0.00000011 -0.00000245 5.84074724
|
||
4 2.34140440 0.37355155 0.00000005 0.00000102 0.91073851
|
||
5 0.00000453 -0.00000170 -0.23054017 0.60670794 -0.00000003
|
||
6 0.00000196 -0.00000074 0.60670794 0.23054017 -0.00000001
|
||
7 0.13635423 0.65741382 0.00000009 0.00000190 0.45633837
|
||
8 -0.00001641 0.00000626 0.84791818 -2.23144922 0.00000012
|
||
9 -0.00000710 0.00000271 -2.23144922 -0.84791818 0.00000005
|
||
10 -0.46563758 -2.35837753 -0.00000031 -0.00000681 -1.60904432
|
||
11 0.00000814 -0.00000421 -0.57567928 1.51500358 -0.00000005
|
||
12 0.00000352 -0.00000182 1.51500358 0.57567928 -0.00000002
|
||
13 0.46195031 1.32257925 0.00000017 0.00000377 4.71594582
|
||
14 0.01231999 0.00474270 0.00000000 0.00000001 0.01079819
|
||
15 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
16 0.00000003 0.00000002 0.00320156 -0.00842548 -0.00000000
|
||
17 0.01231999 0.00474270 -0.00000000 0.00000001 0.01079819
|
||
18 0.00000001 0.00000001 -0.00842548 -0.00320156 -0.00000000
|
||
19 0.01828068 -0.00489966 -0.00000000 -0.00000001 -0.01803077
|
||
20 0.21536898 0.02901091 -0.00000001 0.00000006 -0.21722562
|
||
21 0.00000000 0.00000000 0.00000002 0.00000002 0.00000000
|
||
22 0.00000000 -0.00000008 -0.01483106 0.03903059 0.00000001
|
||
23 0.21536898 0.02901091 0.00000002 0.00000003 -0.21722562
|
||
24 0.00000000 -0.00000003 0.03903059 0.01483106 0.00000000
|
||
25 0.33317083 0.08656088 0.00000001 0.00000019 0.56039153
|
||
26 0.00000659 -0.00000246 -0.33410806 0.87926547 -0.00000004
|
||
27 0.00000128 -0.00000048 0.39321947 0.14941767 -0.00000001
|
||
28 0.08541349 0.42749554 0.00000006 0.00000123 0.28386253
|
||
29 0.00000295 -0.00000110 -0.14941767 0.39321947 -0.00000002
|
||
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
31 0.00000299 -0.00000111 -0.15058708 0.39629699 -0.00000002
|
||
32 0.00000285 -0.00000107 0.87926547 0.33410806 -0.00000002
|
||
33 0.08541349 0.42749554 0.00000005 0.00000124 0.28386253
|
||
34 0.00000129 -0.00000048 0.39629699 0.15058708 -0.00000001
|
||
35 0.23998072 0.93833804 0.00000012 0.00000272 0.80720940
|
||
36 0.21013049 0.10881188 0.00000001 0.00000013 -0.20305906
|
||
37 -0.34636843 0.05795061 0.00000001 0.00000012 0.13925914
|
||
38 2.06154755 -0.96662269 -0.00000011 -0.00000245 -5.84074724
|
||
39 -2.34140440 0.37355155 0.00000005 0.00000102 -0.91073851
|
||
40 0.00000453 0.00000170 0.23054017 -0.60670794 -0.00000003
|
||
41 0.00000196 0.00000074 -0.60670794 -0.23054017 -0.00000001
|
||
42 0.13635423 -0.65741382 -0.00000009 -0.00000190 0.45633837
|
||
43 -0.00001641 -0.00000626 -0.84791818 2.23144922 0.00000012
|
||
44 -0.00000710 -0.00000271 2.23144922 0.84791818 0.00000005
|
||
45 -0.46563758 2.35837753 0.00000031 0.00000681 -1.60904432
|
||
46 0.00000814 0.00000421 0.57567928 -1.51500358 -0.00000005
|
||
47 0.00000352 0.00000182 -1.51500358 -0.57567928 -0.00000002
|
||
48 0.46195031 -1.32257925 -0.00000017 -0.00000377 4.71594582
|
||
49 -0.01231999 0.00474270 0.00000000 0.00000001 -0.01079819
|
||
50 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
51 -0.00000003 0.00000002 0.00320156 -0.00842548 0.00000000
|
||
52 -0.01231999 0.00474270 -0.00000000 0.00000001 -0.01079819
|
||
53 -0.00000001 0.00000001 -0.00842548 -0.00320156 0.00000000
|
||
54 -0.01828068 -0.00489966 -0.00000000 -0.00000001 0.01803077
|
||
55 -0.21536898 0.02901091 -0.00000001 0.00000006 0.21722562
|
||
56 0.00000000 0.00000000 0.00000002 0.00000002 0.00000000
|
||
57 -0.00000000 -0.00000008 -0.01483106 0.03903059 -0.00000001
|
||
58 -0.21536898 0.02901091 0.00000002 0.00000003 0.21722562
|
||
59 -0.00000000 -0.00000003 0.03903059 0.01483106 -0.00000000
|
||
60 -0.33317083 0.08656088 0.00000001 0.00000019 -0.56039153
|
||
61 0.00000659 0.00000246 0.33410806 -0.87926547 -0.00000004
|
||
62 0.00000128 0.00000048 -0.39321947 -0.14941767 -0.00000001
|
||
63 0.08541349 -0.42749554 -0.00000006 -0.00000123 0.28386253
|
||
64 0.00000295 0.00000110 0.14941767 -0.39321947 -0.00000002
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000299 0.00000111 0.15058708 -0.39629699 -0.00000002
|
||
67 0.00000285 0.00000107 -0.87926547 -0.33410806 -0.00000002
|
||
68 0.08541349 -0.42749554 -0.00000005 -0.00000124 0.28386253
|
||
69 0.00000129 0.00000048 -0.39629699 -0.15058708 -0.00000001
|
||
70 0.23998072 -0.93833804 -0.00000012 -0.00000272 0.80720940
|
||
11 12 13 14 15
|
||
1 1.96525228 -1.94288964 -0.00000013 -0.00000018 0.45967267
|
||
2 0.94261339 -1.31287933 -0.00000007 -0.00000009 0.30744880
|
||
3 -4.36959475 7.47092934 0.00000020 0.00000029 -1.28158065
|
||
4 0.27219091 -1.04191157 -0.00000003 -0.00000005 0.15708334
|
||
5 0.00000006 0.00000008 -1.21633389 -0.72940969 -0.00000032
|
||
6 0.00000003 0.00000004 0.72940969 -1.21633389 -0.00000014
|
||
7 -0.24477384 -0.12885413 -0.00000002 -0.00000002 1.52921275
|
||
8 -0.00000019 -0.00000035 4.58605770 2.75016175 0.00000124
|
||
9 -0.00000008 -0.00000015 -2.75016175 4.58605770 0.00000053
|
||
10 0.92492512 0.44103184 0.00000006 0.00000009 -5.74122789
|
||
11 0.00000009 0.00000006 -0.83009706 -0.49779164 -0.00000033
|
||
12 0.00000004 0.00000002 0.49779164 -0.83009706 -0.00000014
|
||
13 -0.30379665 1.28576318 -0.00000005 -0.00000007 1.30257315
|
||
14 0.04234953 -0.02599967 -0.00000000 -0.00000000 0.00971717
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.02157361 -0.01293724 0.00000000
|
||
17 0.04234953 -0.02599967 0.00000000 -0.00000000 0.00971717
|
||
18 0.00000000 0.00000000 0.01293724 -0.02157361 0.00000000
|
||
19 0.05053023 -0.05517299 -0.00000000 -0.00000000 -0.01684347
|
||
20 0.72921617 -0.81389099 0.00000001 -0.00000002 0.11607037
|
||
21 0.00000000 0.00000000 -0.00000001 0.00000004 0.00000000
|
||
22 -0.00000001 -0.00000001 0.12213070 0.07323920 -0.00000007
|
||
23 0.72921617 -0.81389099 -0.00000005 -0.00000003 0.11607037
|
||
24 -0.00000000 -0.00000001 -0.07323920 0.12213070 -0.00000003
|
||
25 0.65306828 -0.74225629 -0.00000006 -0.00000008 0.26247772
|
||
26 0.00000008 0.00000013 -1.79225240 -1.07477584 -0.00000047
|
||
27 0.00000002 0.00000002 0.48065437 -0.80151964 -0.00000009
|
||
28 -0.15544325 -0.08600336 -0.00000001 -0.00000002 1.01025034
|
||
29 0.00000004 0.00000006 -0.80151964 -0.48065437 -0.00000021
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|
||
14 0.00000000 -0.04069072 0.23105720 -3.52518159 -3.80487594
|
||
15 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00067236 0.00000002 0.00000001 -0.00000000 0.00000000
|
||
17 -0.00000000 -0.04069072 0.23105720 -3.52518159 -3.80487594
|
||
18 -0.20010633 0.00000001 0.00000000 0.00000000 0.00000000
|
||
19 -0.00000001 -0.65070457 1.43042707 -3.61086931 -3.31953937
|
||
20 0.00000001 0.09348161 0.35240087 -3.25388720 -3.74795057
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00053949 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
23 0.00000001 0.09348161 0.35240087 -3.25388720 -3.74795057
|
||
24 -0.16056095 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
25 0.00000002 0.90456220 3.77787069 -3.35128955 -3.05861831
|
||
26 0.01080302 0.00000010 -0.00000001 -0.00000001 -0.00000001
|
||
27 -1.43786826 0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
28 -0.00000000 0.47166344 -1.14757262 0.10637952 0.58636548
|
||
29 0.00483126 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00641788 0.00000007 -0.00000001 -0.00000000 -0.00000000
|
||
32 -3.21517117 0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
33 -0.00000000 0.47166344 -1.14757262 0.10637952 0.58636548
|
||
34 -1.91007500 0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
35 0.00000002 2.09904718 -0.05752369 0.04765068 2.22457929
|
||
36 0.00000014 4.59953464 -0.07295530 -54.60674837 59.81306821
|
||
37 -0.00000005 -1.42907853 -1.00239244 26.73923293 -28.50626851
|
||
38 -0.00000009 -2.95162745 -0.82927869 31.87128197 -37.35181543
|
||
39 -0.00000004 -1.22090171 -0.31835354 15.49128180 -16.62625134
|
||
40 -0.00295428 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
41 0.87924697 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
42 0.00000001 0.06299178 -1.89843509 -0.02050191 0.89293862
|
||
43 0.02003078 0.00000019 0.00000002 -0.00000002 0.00000001
|
||
44 -5.96151681 0.00000008 0.00000001 -0.00000001 0.00000000
|
||
45 0.00000002 2.84530334 7.25237861 0.13246534 -3.13535045
|
||
46 -0.00192096 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
47 0.57171260 -0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
48 -0.00000001 -0.47127112 1.57146790 0.05126996 1.46714017
|
||
49 0.00000000 -0.04069072 -0.23105720 -3.52518159 3.80487594
|
||
50 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00067236 0.00000002 -0.00000001 -0.00000000 0.00000000
|
||
52 -0.00000000 -0.04069072 -0.23105720 -3.52518159 3.80487594
|
||
53 -0.20010633 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
54 -0.00000001 -0.65070457 -1.43042707 -3.61086931 3.31953937
|
||
55 0.00000001 0.09348161 -0.35240087 -3.25388720 3.74795057
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00053949 0.00000001 0.00000000 0.00000000 0.00000000
|
||
58 0.00000001 0.09348161 -0.35240087 -3.25388720 3.74795057
|
||
59 -0.16056095 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000002 0.90456220 -3.77787069 -3.35128955 3.05861831
|
||
61 -0.01080302 -0.00000010 -0.00000001 0.00000001 -0.00000001
|
||
62 1.43786826 -0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
63 0.00000000 -0.47166344 -1.14757262 -0.10637952 0.58636548
|
||
64 -0.00483126 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00641788 -0.00000007 -0.00000001 0.00000000 -0.00000000
|
||
67 3.21517117 -0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
68 0.00000000 -0.47166344 -1.14757262 -0.10637952 0.58636548
|
||
69 1.91007500 -0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
70 -0.00000002 -2.09904718 -0.05752369 -0.04765068 2.22457929
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.72265232
|
||
2 -0.31035908
|
||
3 0.19351771
|
||
4 0.28994446
|
||
5 0.38227890
|
||
6 0.38227890
|
||
7 0.61469777
|
||
8 0.65813152
|
||
9 0.65813152
|
||
10 0.98324187
|
||
11 1.04538488
|
||
12 1.18536876
|
||
13 1.62735280
|
||
14 1.62735280
|
||
15 1.77565863
|
||
16 1.84733091
|
||
17 1.84733091
|
||
18 2.00431352
|
||
19 2.00431352
|
||
20 2.15570431
|
||
21 2.15570431
|
||
22 2.32733482
|
||
23 2.32733482
|
||
24 2.40062132
|
||
25 2.87069281
|
||
26 3.02739651
|
||
27 3.02739651
|
||
28 3.10867146
|
||
29 3.13467639
|
||
30 4.25748081
|
||
31 4.32666770
|
||
32 4.32666770
|
||
33 4.35806432
|
||
34 4.54913399
|
||
35 4.54913399
|
||
36 5.55199351
|
||
37 5.55613283
|
||
38 5.55613283
|
||
39 5.81376791
|
||
40 5.81376791
|
||
41 6.06335228
|
||
42 6.06335228
|
||
43 6.22759303
|
||
44 6.22759303
|
||
45 7.12214474
|
||
46 7.12214474
|
||
47 7.17126336
|
||
48 8.02393247
|
||
49 8.02393247
|
||
50 8.20941760
|
||
51 8.20941760
|
||
52 8.25181065
|
||
53 8.25181065
|
||
54 8.36539691
|
||
55 8.36539691
|
||
56 8.60818602
|
||
57 8.95847086
|
||
58 8.97494159
|
||
59 8.97494159
|
||
60 9.47520290
|
||
61 9.63183442
|
||
62 9.63183442
|
||
63 9.66201631
|
||
64 9.79131523
|
||
65 9.87803275
|
||
66 9.87803275
|
||
67 10.51509826
|
||
68 12.32074007
|
||
69 22.50265366
|
||
70 25.75998467
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.04023826
|
||
2 0.15200448
|
||
3 0.26903938
|
||
4 0.45686888
|
||
5 0.45686888
|
||
6 0.46119179
|
||
7 0.71037800
|
||
8 0.72186576
|
||
9 0.72186576
|
||
10 1.03926580
|
||
11 1.12558079
|
||
12 1.28175408
|
||
13 1.70017162
|
||
14 1.70017162
|
||
15 1.87868143
|
||
16 1.89505580
|
||
17 1.89505580
|
||
18 2.07768976
|
||
19 2.07768976
|
||
20 2.21523045
|
||
21 2.21523045
|
||
22 2.37173086
|
||
23 2.37173086
|
||
24 2.47078315
|
||
25 2.92276468
|
||
26 3.06634437
|
||
27 3.06634437
|
||
28 3.17985767
|
||
29 3.21635467
|
||
30 4.30789349
|
||
31 4.37729100
|
||
32 4.37729100
|
||
33 4.41395255
|
||
34 4.59955222
|
||
35 4.59955222
|
||
36 5.58853579
|
||
37 5.59435985
|
||
38 5.59435985
|
||
39 5.84735675
|
||
40 5.84735675
|
||
41 6.10666787
|
||
42 6.10666787
|
||
43 6.25997542
|
||
44 6.25997542
|
||
45 7.15406240
|
||
46 7.15406240
|
||
47 7.22191473
|
||
48 8.07122833
|
||
49 8.07122833
|
||
50 8.25557141
|
||
51 8.25557141
|
||
52 8.28977893
|
||
53 8.28977893
|
||
54 8.41038658
|
||
55 8.41038658
|
||
56 8.65479354
|
||
57 9.00009552
|
||
58 9.01316234
|
||
59 9.01316234
|
||
60 9.53631576
|
||
61 9.67885637
|
||
62 9.67885637
|
||
63 9.72102966
|
||
64 9.82264457
|
||
65 9.92247649
|
||
66 9.92247649
|
||
67 10.56251672
|
||
68 12.36041973
|
||
69 22.51653795
|
||
70 25.77624970
|
||
|
||
Total CPU time for UHF = 1.611 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.130 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 | 0.518167 | 14.100043 |
|
||
| 2 | 0.638785 | 17.382236 |
|
||
| 3 | 0.714018 | 19.429433 |
|
||
| 4 | 0.714018 | 19.429433 |
|
||
| 5 | 0.942567 | 25.648547 |
|
||
| 6 | 0.979651 | 26.657673 |
|
||
| 7 | 1.001006 | 27.238765 |
|
||
| 8 | 1.001006 | 27.238765 |
|
||
| 9 | 1.045160 | 28.440243 |
|
||
| 10 | 1.163371 | 31.656930 |
|
||
| 11 | 1.163371 | 31.656930 |
|
||
| 12 | 1.317053 | 35.838842 |
|
||
| 13 | 1.372995 | 37.361088 |
|
||
| 14 | 1.380975 | 37.578254 |
|
||
| 15 | 1.400064 | 38.097675 |
|
||
| 16 | 1.400064 | 38.097675 |
|
||
| 17 | 1.529769 | 41.627143 |
|
||
| 18 | 1.725150 | 46.943717 |
|
||
| 19 | 1.819193 | 49.502768 |
|
||
| 20 | 1.941684 | 52.835926 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -19.664371 -1.094939| 0.651431 -1.486514| 0.932574 0.963434| -19.056864 -2.527098|
|
||
| 2| -8.445301 4.136253| -0.068104 -0.549021| 0.964470 0.985000| -8.510985 3.595467|
|
||
| 3| 5.265885 7.320935| -0.179806 -0.896632| 0.993088 0.966170| 5.087322 6.454636|
|
||
| 4| 7.889791 12.432035| -0.199292 -0.840144| 0.990625 0.970729| 7.692367 11.616484|
|
||
| 5| 10.402339 12.432035| -0.520425 -0.840144| 0.982146 0.970729| 9.891205 11.616484|
|
||
| 6| 10.402339 12.549668| -0.520425 -1.585799| 0.982146 0.823355| 9.891205 11.243993|
|
||
| 7| 16.726778 19.330370| -0.496848 -0.799366| 0.982477 0.870345| 16.238636 18.634645|
|
||
| 8| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748|
|
||
| 9| 17.908671 19.642968| -0.443960 -0.404073| 0.980468 0.809804| 17.473382 19.315748|
|
||
| 10| 26.755374 28.279863| -0.593463 -0.816866| 0.889804 0.818320| 26.227308 27.611405|
|
||
| 11| 28.446372 30.628613| -0.990699 -1.513501| 0.905571 0.812511| 27.549224 29.398877|
|
||
| 12| 32.255527 34.878305| -0.815566 -2.199587| 0.536122 0.443336| 31.818284 33.903149|
|
||
| 13| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422|
|
||
| 14| 44.282525 46.264026| -1.220227 -1.366961| 0.667680 0.672736| 43.467804 45.344422|
|
||
| 15| 48.318132 51.121526| -1.085450 -1.242455| 0.890705 0.664601| 47.351317 50.295788|
|
||
| 16| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175|
|
||
| 17| 50.268434 51.567095| -0.575980 -0.638529| 0.903433 0.895683| 49.748075 50.995175|
|
||
| 18| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153|
|
||
| 19| 54.540149 56.536818| -1.217179 -1.435483| 0.745272 0.759093| 53.633020 55.447153|
|
||
| 20| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163|
|
||
| 21| 58.659702 60.279491| -0.861983 -0.967049| 0.895978 0.889642| 57.887384 59.419163|
|
||
| 22| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200|
|
||
| 23| 63.330006 64.538084| -1.774328 -1.246186| 0.264343 0.758221| 62.860975 63.593200|
|
||
| 24| 65.324234 67.233434| -1.538462 -1.700794| 0.703368 0.742446| 64.242128 65.970687|
|
||
| 25| 78.115530 79.532478| 3.683490 -0.966550| 0.059105 0.214698| 78.333243 79.324962|
|
||
| 26| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210|
|
||
| 27| 82.379655 83.439480| -2.401617 -1.892912| 0.633918 0.379453| 80.857227 82.721210|
|
||
| 28| 84.591259 86.528335| -1.949608 -1.437155| 0.249040 0.234434| 84.105728 86.191416|
|
||
| 29| 85.298889 87.521469| -0.629838 -5.710369| 0.059586 0.061686| 85.261360 87.169218|
|
||
| 30| 115.851954 117.223753| 1.452520 1.105401| 0.090071 0.078554| 115.982784 117.310587|
|
||
| 31| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283|
|
||
| 32| 117.734625 119.112155| -0.232021 -2.566305| 0.540843 0.097367| 117.609138 118.862283|
|
||
| 33| 118.588971 120.109767| 0.167802 0.554309| 0.627520 0.293161| 118.694270 120.272268|
|
||
| 34| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487|
|
||
| 35| 123.788241 125.160191| -1.004083 -1.534764| 0.379703 0.319726| 123.406988 124.669487|
|
||
| 36| 151.077439 152.071805| 0.014448 0.016782| 0.582902 0.648332| 151.085861 152.082685|
|
||
| 37| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008|
|
||
| 38| 151.190075 152.230285| -0.072709 0.152679| 0.482147 0.319117| 151.155019 152.279008|
|
||
| 39| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240|
|
||
| 40| 158.200683 159.114682| -0.835669 -0.866321| 0.945346 0.943578| 157.410687 158.297240|
|
||
| 41| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051|
|
||
| 42| 164.992219 166.170897| -1.249612 -1.274170| 0.763877 0.754880| 164.037670 165.209051|
|
||
| 43| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024|
|
||
| 44| 169.461438 170.342608| -1.224866 -1.209755| 0.868336 0.886612| 168.397842 169.270024|
|
||
| 45| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004|
|
||
| 46| 193.803430 194.671954| -0.574802 -0.452095| 0.782581 0.723189| 193.353601 194.345004|
|
||
| 47| 195.140015 196.518310| -1.228565 -1.275098| 0.695439 0.660599| 194.285624 195.675981|
|
||
| 48| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778|
|
||
| 49| 218.342324 219.629310| -2.760399 -2.907340| 0.724049 0.698416| 216.343659 217.598778|
|
||
| 50| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074|
|
||
| 51| 223.389631 224.645540| -2.252625 -2.483900| 0.798631 0.687011| 221.590615 222.939074|
|
||
| 52| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039|
|
||
| 53| 224.543205 225.576375| -1.402951 -1.359758| 0.598323 0.506954| 223.703787 224.887039|
|
||
| 54| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737|
|
||
| 55| 227.634045 228.858276| -1.383074 -1.367398| 0.526675 0.445034| 226.905615 228.249737|
|
||
| 56| 234.240673 235.508928| -1.170451 -1.216685| 0.746327 0.725079| 233.367133 234.626735|
|
||
| 57| 243.772409 244.905074| -1.056458 -2.106792| 0.216806 0.176386| 243.543363 244.533466|
|
||
| 58| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107|
|
||
| 59| 244.220600 245.260640| -1.557031 -1.569926| 0.800272 0.785090| 242.974552 244.028107|
|
||
| 60| 257.833404 259.496369| -3.495076 -2.768809| 0.270890 0.470137| 256.886624 258.194649|
|
||
| 61| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678|
|
||
| 62| 262.095564 263.375097| -1.497588 -1.609440| 0.490760 0.571267| 261.360609 262.455678|
|
||
| 63| 262.916856 264.522691| -1.944902 -2.605236| 0.321620 0.393746| 262.291336 263.496891|
|
||
| 64| 266.435258 267.287773| -2.211596 -2.808769| 0.464356 0.172675| 265.408292 266.802770|
|
||
| 65| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261|
|
||
| 66| 268.794962 270.004338| -2.205164 -2.088648| 0.742253 0.661709| 267.158173 268.622261|
|
||
| 67| 286.130398 287.420720| -17.060306 -10.326129| 0.016961 0.070871| 285.841045 286.688898|
|
||
| 68| 335.264414 336.344153| -2.316152 -3.766657| 0.110388 0.052884| 335.008738 336.144958|
|
||
| 69| 612.328395 612.706206| -1.159604 -1.078110| 0.838500 0.918798| 611.356068 611.715641|
|
||
| 70| 700.964887 701.407481| -1.161951 -1.176732| 0.783616 0.786210| 700.054364 700.482322|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -2.527098 eV
|
||
UG0W0 HOMO-LUMO gap : -2.527098 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.933637 au
|
||
RPA@UG0W0 correlation energy: -0.031222 au
|
||
GM@UG0W0 total energy : -0.961555 au
|
||
GM@UG0W0 correlation energy: -0.059140 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.199082 | -5.417306 |
|
||
| 2 | 0.025783 | 0.701601 |
|
||
| 3 | 0.197917 | 5.385585 |
|
||
| 4 | 0.260548 | 7.089872 |
|
||
| 5 | 0.388359 | 10.567777 |
|
||
| 6 | 0.388359 | 10.567777 |
|
||
| 7 | 0.400494 | 10.897985 |
|
||
| 8 | 0.486022 | 13.225320 |
|
||
| 9 | 0.633704 | 17.243970 |
|
||
| 10 | 0.644305 | 17.532428 |
|
||
| 11 | 0.644305 | 17.532428 |
|
||
| 12 | 0.658681 | 17.923615 |
|
||
| 13 | 0.769369 | 20.935603 |
|
||
| 14 | 0.777824 | 21.165680 |
|
||
| 15 | 0.777824 | 21.165680 |
|
||
| 16 | 0.952480 | 25.918295 |
|
||
| 17 | 1.038909 | 28.270145 |
|
||
| 18 | 1.064024 | 28.953561 |
|
||
| 19 | 1.064024 | 28.953561 |
|
||
| 20 | 1.071416 | 29.154709 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -5.417306 eV f = 0.0000 <S**2> = 0.0226
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.100078
|
||
1A -> 6B = 0.112376
|
||
2A -> 1B = -0.965672
|
||
2A -> 3B = 0.202566
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.701601 eV f = 0.0000 <S**2> = 1.9961
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.681468
|
||
1A -> 3B = 0.196222
|
||
2A -> 2B = -0.595097
|
||
2A -> 6B = 0.367124
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 5.385585 eV f = 0.0000 <S**2> = 0.1799
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.618900
|
||
1A -> 3B = 0.196289
|
||
2A -> 2B = 0.753489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 7.089872 eV f = 0.0000 <S**2> = 0.9827
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.217644
|
||
2A -> 3B = -0.965134
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.567777 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.994379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 10.567777 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.994379
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.897985 eV f = 0.0000 <S**2> = 0.8538
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.296772
|
||
2A -> 2B = 0.265756
|
||
2A -> 6B = 0.905156
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.225320 eV f = 0.0000 <S**2> = 0.1488
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.848895
|
||
1A -> 6B = -0.381705
|
||
2A -> 1B = -0.131259
|
||
2A -> 7B = 0.330270
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.243970 eV f = 0.0000 <S**2> = 0.9947
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.249533
|
||
1A -> 3B = -0.938213
|
||
1A -> 11B = -0.107303
|
||
2A -> 6B = 0.170498
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.532428 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.555116
|
||
2A -> 9B = 0.827929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.532428 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.555116
|
||
2A -> 8B = -0.827929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.923615 eV f = 0.0000 <S**2> = 0.9061
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.348762
|
||
2A -> 7B = -0.930452
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 20.935603 eV f = 0.0000 <S**2> = 0.9524
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.384128
|
||
1A -> 6B = 0.892391
|
||
1A -> 12B = 0.113244
|
||
2A -> 3B = -0.121164
|
||
2A -> 7B = 0.109959
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.165680 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.828133
|
||
2A -> 9B = -0.556639
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.165680 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.828133
|
||
2A -> 8B = 0.556639
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.918295 eV f = 0.0000 <S**2> = 0.9879
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.101984
|
||
1A -> 7B = -0.585551
|
||
2A -> 10B = 0.797824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.270145 eV f = 0.0000 <S**2> = 0.9936
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.108954
|
||
1A -> 12B = -0.119791
|
||
2A -> 11B = -0.981718
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 28.953561 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.992008
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.953561 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.992008
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 29.154709 eV f = 0.0000 <S**2> = 0.9973
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.797286
|
||
2A -> 10B = 0.587106
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9024149350
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.478 seconds
|
||
|
||
Total CPU time for QuAcK = 18.391 seconds
|
||
|