2662 lines
195 KiB
Plaintext
2662 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000103 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.571162 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 1.7007535129
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------------------
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Nuclear repulsion energy = 0.5879746785
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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 = 1.200 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 | -0.8151924949 | -0.7416059935 | 1.000000 |
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| 2 | -0.8417842234 | -0.6795014201 | 0.015503 |
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| 3 | -0.8447103767 | -0.6591238863 | 0.004527 |
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||
| 4 | -0.8451993442 | -0.6520088168 | 0.002575 |
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||
| 5 | -0.8453113428 | -0.6493269960 | 0.001459 |
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||
| 6 | -0.8453412567 | -0.6482428076 | 0.000825 |
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||
| 7 | -0.8453497998 | -0.6477798292 | 0.000466 |
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||
| 8 | -0.8453523247 | -0.6475743553 | 0.000264 |
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||
| 9 | -0.8453530872 | -0.6474808228 | 0.000149 |
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||
| 10 | -0.8453533209 | -0.6474375603 | 0.000084 |
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||
| 11 | -0.8453533934 | -0.6474173521 | 0.000048 |
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||
| 12 | -0.8453534161 | -0.6474078564 | 0.000027 |
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||
| 13 | -0.8453534232 | -0.6474033784 | 0.000015 |
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||
| 14 | -0.8453534255 | -0.6474012621 | 0.000009 |
|
||
| 15 | -0.8453534262 | -0.6474002607 | 0.000005 |
|
||
| 16 | -0.8453534264 | -0.6473997865 | 0.000003 |
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||
| 17 | -0.8453534265 | -0.6473995618 | 0.000002 |
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||
| 18 | -0.8453534265 | -0.6473994554 | 0.000001 |
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||
| 19 | -0.8453534265 | -0.6473994049 | 0.000000 |
|
||
| 20 | -0.8453534265 | -0.6473993810 | 0.000000 |
|
||
| 21 | -0.8453534265 | -0.6473993697 | 0.000000 |
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||
| 22 | -0.8453534265 | -0.6473993643 | 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: -1.7997359699 au
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One-electron a energy: -1.7997359699 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1719634742 au
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||
Kinetic a energy: 1.1719634742 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.9716994441 au
|
||
Potential a energy: -2.9716994441 au
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||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
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||
Two-electron energy: 0.3664078649 au
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||
Two-electron aa energy: 0.3664078649 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0138072291 au
|
||
Hartree aa energy: 1.0138072291 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6473993643 au
|
||
Exchange a energy: -0.6473993643 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.4333281050 au
|
||
Nuclear repulsion: 0.5879746785 au
|
||
UHF energy: -0.8453534265 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -7.006242 eV
|
||
UHF LUMO a energy: 4.684962 eV
|
||
UHF HOMOa-LUMOa gap: 11.691204 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -2.200550 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
|
||
1 -0.85474587 -0.64848990 0.02991605 -0.13460228 -0.00000049
|
||
2 0.00169456 -0.04737817 0.14902571 0.52350760 0.00000079
|
||
3 0.15595505 -0.10464280 -1.40002755 -1.66207408 -0.00000238
|
||
4 0.19081407 -0.81975348 1.07243944 3.37279940 0.00000415
|
||
5 0.00000001 0.00000013 0.00000000 0.00000037 -0.29607419
|
||
6 -0.00000001 -0.00000014 -0.00000000 -0.00000041 0.31105718
|
||
7 0.00506944 0.00985326 0.00392164 0.03142859 0.00000005
|
||
8 -0.00000003 -0.00000043 -0.00000001 -0.00000129 1.04731707
|
||
9 0.00000004 0.00000048 0.00000001 0.00000145 -1.10031709
|
||
10 -0.05162988 -0.02138737 -0.05326245 0.11408447 0.00000016
|
||
11 0.00000008 0.00000029 -0.00000001 0.00000071 -0.56031443
|
||
12 -0.00000009 -0.00000033 0.00000001 -0.00000080 0.58866944
|
||
13 0.01185497 0.00985811 -0.01601069 0.55363439 0.00000089
|
||
14 -0.00043966 -0.00070746 0.01261019 0.01223906 0.00000002
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00105252
|
||
17 -0.00043966 -0.00070746 0.01261019 0.01223906 0.00000002
|
||
18 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00110578
|
||
19 -0.00329142 -0.00114712 0.01302593 0.03708824 0.00000005
|
||
20 -0.00473269 -0.01000731 0.17121845 0.20893170 0.00000031
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000001 0.00000000 0.00000001 -0.00446558
|
||
23 -0.00473269 -0.01000731 0.17121845 0.20893170 0.00000031
|
||
24 -0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00469157
|
||
25 -0.00703089 -0.02583906 0.15430304 0.46426532 0.00000068
|
||
26 0.00000002 0.00000018 0.00000000 0.00000053 -0.42983431
|
||
27 -0.00000001 -0.00000009 -0.00000000 -0.00000027 0.20195553
|
||
28 0.00672569 0.00347624 0.00461702 0.01622792 0.00000003
|
||
29 0.00000001 0.00000008 0.00000000 0.00000024 -0.19222775
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000001 0.00000008 0.00000000 0.00000024 -0.19221770
|
||
32 -0.00000002 -0.00000020 -0.00000000 -0.00000060 0.45158630
|
||
33 0.00672569 0.00347624 0.00461702 0.01622792 0.00000003
|
||
34 -0.00000001 -0.00000009 -0.00000000 -0.00000027 0.20194497
|
||
35 0.01411878 0.00452554 0.01767243 0.09628890 0.00000015
|
||
36 -0.85474587 0.64848990 0.02991605 0.13460228 0.00000049
|
||
37 0.00169456 0.04737817 0.14902571 -0.52350760 -0.00000079
|
||
38 0.15595505 0.10464280 -1.40002755 1.66207408 0.00000238
|
||
39 0.19081407 0.81975348 1.07243944 -3.37279940 -0.00000415
|
||
40 -0.00000001 0.00000013 -0.00000000 0.00000037 -0.29607419
|
||
41 0.00000001 -0.00000014 0.00000000 -0.00000041 0.31105718
|
||
42 -0.00506944 0.00985326 -0.00392164 0.03142859 0.00000005
|
||
43 0.00000003 -0.00000043 0.00000001 -0.00000129 1.04731707
|
||
44 -0.00000004 0.00000048 -0.00000001 0.00000145 -1.10031709
|
||
45 0.05162988 -0.02138737 0.05326245 0.11408447 0.00000016
|
||
46 -0.00000008 0.00000029 0.00000001 0.00000071 -0.56031443
|
||
47 0.00000009 -0.00000033 -0.00000001 -0.00000080 0.58866944
|
||
48 -0.01185497 0.00985811 0.01601069 0.55363439 0.00000089
|
||
49 -0.00043966 0.00070746 0.01261019 -0.01223906 -0.00000002
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00105252
|
||
52 -0.00043966 0.00070746 0.01261019 -0.01223906 -0.00000002
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110578
|
||
54 -0.00329142 0.00114712 0.01302593 -0.03708824 -0.00000005
|
||
55 -0.00473269 0.01000731 0.17121845 -0.20893170 -0.00000031
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
57 0.00000000 -0.00000001 0.00000000 -0.00000001 0.00446558
|
||
58 -0.00473269 0.01000731 0.17121845 -0.20893170 -0.00000031
|
||
59 -0.00000000 0.00000001 -0.00000000 0.00000001 -0.00469157
|
||
60 -0.00703089 0.02583906 0.15430304 -0.46426532 -0.00000068
|
||
61 -0.00000002 0.00000018 -0.00000000 0.00000053 -0.42983431
|
||
62 0.00000001 -0.00000009 0.00000000 -0.00000027 0.20195553
|
||
63 -0.00672569 0.00347624 -0.00461702 0.01622792 0.00000003
|
||
64 -0.00000001 0.00000008 -0.00000000 0.00000024 -0.19222775
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000001 0.00000008 -0.00000000 0.00000024 -0.19221770
|
||
67 0.00000002 -0.00000020 0.00000000 -0.00000060 0.45158630
|
||
68 -0.00672569 0.00347624 -0.00461702 0.01622792 0.00000003
|
||
69 0.00000001 -0.00000009 0.00000000 -0.00000027 0.20194497
|
||
70 -0.01411878 0.00452554 -0.01767243 0.09628890 0.00000015
|
||
6 7 8 9 10
|
||
1 -0.00000002 0.23488705 0.00000000 -0.00000000 -1.77075950
|
||
2 0.00000003 0.01038096 0.00000002 -0.00000002 -0.94214659
|
||
3 -0.00000008 -1.17683191 0.00000031 -0.00000029 4.16785732
|
||
4 0.00000014 0.45056016 -0.00000015 0.00000014 -0.33865756
|
||
5 0.31105718 0.00000018 0.60301666 0.05739381 0.00000000
|
||
6 0.29607419 -0.00000020 -0.05739381 0.60301666 -0.00000000
|
||
7 0.00000000 0.55166882 -0.00000020 0.00000019 0.18491582
|
||
8 -1.10031709 -0.00000063 -2.19607750 -0.20901785 -0.00000001
|
||
9 -1.04731707 0.00000071 0.20901785 -2.19607750 0.00000001
|
||
10 0.00000001 -2.03661079 0.00000075 -0.00000070 -0.70714723
|
||
11 0.58866944 0.00000056 1.80707944 0.17199387 0.00000004
|
||
12 0.56031443 -0.00000063 -0.17199387 1.80707944 -0.00000004
|
||
13 0.00000003 1.43552925 -0.00000052 0.00000049 0.41938782
|
||
14 0.00000000 0.01314936 -0.00000000 0.00000001 -0.03011688
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 0.00110578 -0.00000000 -0.00534250 -0.00050849 -0.00000000
|
||
17 0.00000000 0.01314936 -0.00000001 0.00000000 -0.03011688
|
||
18 0.00105252 0.00000000 0.00050849 -0.00534250 0.00000000
|
||
19 0.00000000 -0.01723408 0.00000001 -0.00000001 -0.05127863
|
||
20 0.00000001 0.02542246 0.00000000 -0.00000001 -0.68952927
|
||
21 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
|
||
22 0.00469157 0.00000004 0.08891409 0.00846265 0.00000001
|
||
23 0.00000001 0.02542246 0.00000001 -0.00000000 -0.68952927
|
||
24 0.00446558 -0.00000004 -0.00846265 0.08891409 -0.00000001
|
||
25 0.00000002 0.13845531 -0.00000005 0.00000004 -0.59152924
|
||
26 0.45158630 0.00000025 0.86592961 0.08241729 -0.00000000
|
||
27 0.19222775 -0.00000013 -0.03685813 0.38725549 0.00000000
|
||
28 0.00000000 0.36160477 -0.00000013 0.00000012 0.12689609
|
||
29 0.20195553 0.00000011 0.38725549 0.03685813 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 0.20194497 0.00000012 0.41486492 0.03948594 0.00000000
|
||
32 0.42983431 -0.00000028 -0.08241729 0.86592961 0.00000000
|
||
33 0.00000000 0.36160477 -0.00000013 0.00000012 0.12689609
|
||
34 0.19221770 -0.00000014 -0.03948594 0.41486492 -0.00000000
|
||
35 0.00000001 0.83258693 -0.00000030 0.00000028 0.26540938
|
||
36 0.00000002 0.23488705 0.00000000 -0.00000000 -1.77075950
|
||
37 -0.00000003 0.01038096 0.00000002 -0.00000002 -0.94214659
|
||
38 0.00000008 -1.17683191 0.00000031 -0.00000029 4.16785732
|
||
39 -0.00000014 0.45056016 -0.00000015 0.00000014 -0.33865756
|
||
40 0.31105718 -0.00000018 -0.60301666 -0.05739381 -0.00000000
|
||
41 0.29607419 0.00000020 0.05739381 -0.60301666 0.00000000
|
||
42 0.00000000 -0.55166882 0.00000020 -0.00000019 -0.18491582
|
||
43 -1.10031709 0.00000063 2.19607750 0.20901785 0.00000001
|
||
44 -1.04731707 -0.00000071 -0.20901785 2.19607750 -0.00000001
|
||
45 0.00000001 2.03661079 -0.00000075 0.00000070 0.70714723
|
||
46 0.58866944 -0.00000056 -1.80707944 -0.17199387 -0.00000004
|
||
47 0.56031443 0.00000063 0.17199387 -1.80707944 0.00000004
|
||
48 0.00000003 -1.43552925 0.00000052 -0.00000049 -0.41938782
|
||
49 -0.00000000 0.01314936 -0.00000000 0.00000001 -0.03011688
|
||
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 -0.00110578 -0.00000000 -0.00534250 -0.00050849 -0.00000000
|
||
52 -0.00000000 0.01314936 -0.00000001 0.00000000 -0.03011688
|
||
53 -0.00105252 0.00000000 0.00050849 -0.00534250 0.00000000
|
||
54 -0.00000000 -0.01723408 0.00000001 -0.00000001 -0.05127863
|
||
55 -0.00000001 0.02542246 0.00000000 -0.00000001 -0.68952927
|
||
56 0.00000000 0.00000000 0.00000001 -0.00000001 0.00000000
|
||
57 -0.00469157 0.00000004 0.08891409 0.00846265 0.00000001
|
||
58 -0.00000001 0.02542246 0.00000001 -0.00000000 -0.68952927
|
||
59 -0.00446558 -0.00000004 -0.00846265 0.08891409 -0.00000001
|
||
60 -0.00000002 0.13845531 -0.00000005 0.00000004 -0.59152924
|
||
61 0.45158630 -0.00000025 -0.86592961 -0.08241729 0.00000000
|
||
62 0.19222775 0.00000013 0.03685813 -0.38725549 -0.00000000
|
||
63 0.00000000 -0.36160477 0.00000013 -0.00000012 -0.12689609
|
||
64 0.20195553 -0.00000011 -0.38725549 -0.03685813 0.00000000
|
||
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 0.20194497 -0.00000012 -0.41486492 -0.03948594 -0.00000000
|
||
67 0.42983431 0.00000028 0.08241729 -0.86592961 -0.00000000
|
||
68 0.00000000 -0.36160477 0.00000013 -0.00000012 -0.12689609
|
||
69 0.19221770 0.00000014 0.03948594 -0.41486492 0.00000000
|
||
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57 0.03387886 -0.05924408 0.00315601 0.00000000 -0.91650995
|
||
58 -0.00000003 -0.00000003 0.00000003 -1.71871205 0.00000001
|
||
59 -0.37804684 -0.00315601 -0.05924408 -0.00000000 0.16867120
|
||
60 -0.00000000 -0.00000019 0.00000023 -11.93209620 0.00000015
|
||
61 0.38801417 3.37972625 -0.18004268 -0.00000003 0.21573273
|
||
62 -1.93633014 0.08051754 1.51145953 0.00000002 -0.01775558
|
||
63 0.00000005 -0.00000009 0.00000012 -8.72806514 -0.00000001
|
||
64 0.17352521 1.51145953 -0.08051754 -0.00000002 0.09647861
|
||
65 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.13844525 1.55957661 -0.08308080 -0.00000002 1.58610567
|
||
67 -4.32976583 0.18004268 3.37972625 0.00000004 -0.03970268
|
||
68 0.00000005 -0.00000010 0.00000012 -8.72806514 -0.00000001
|
||
69 -1.54488042 0.08308080 1.55957661 0.00000002 -0.29190119
|
||
70 0.00000009 -0.00000017 0.00000022 -17.10541850 -0.00000020
|
||
66 67 68 69 70
|
||
1 0.00000005 0.06396172 -2.22000571 55.34053472 -60.27936705
|
||
2 -0.00000015 -1.65582697 -3.32458546 -26.62713685 29.40893287
|
||
3 -0.00000007 -0.55095033 -0.45414116 -31.94310606 40.21242817
|
||
4 -0.00000000 0.08241463 0.18321452 -15.76221648 16.63673433
|
||
5 0.00173388 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
6 0.00942138 -0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
7 -0.00000007 -0.91505064 0.73859879 0.57112126 1.78841633
|
||
8 -0.00976696 -0.00000002 -0.00000001 -0.00000001 0.00000001
|
||
9 -0.05307081 0.00000002 0.00000001 0.00000001 -0.00000001
|
||
10 -0.00000010 -1.15484004 -8.45472536 -0.99074837 -4.43354992
|
||
11 0.05981021 0.00000003 0.00000000 0.00000000 -0.00000000
|
||
12 0.32499118 -0.00000003 -0.00000000 -0.00000000 0.00000000
|
||
13 0.00000004 0.48279477 -1.99784340 -0.00951873 2.48436778
|
||
14 0.00000001 0.14136535 -0.31042684 3.56481679 -3.84521086
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.18736507 0.00000009 -0.00000000 0.00000000 0.00000000
|
||
17 0.00000001 0.14136535 -0.31042684 3.56481679 -3.84521086
|
||
18 1.01808699 -0.00000010 0.00000000 -0.00000000 0.00000000
|
||
19 0.00000002 0.14100203 -2.69540268 3.58884766 -2.99375857
|
||
20 0.00000001 0.09180243 -0.64675429 3.18420193 -3.99522918
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.16867120 0.00000008 0.00000000 -0.00000000 0.00000000
|
||
23 0.00000001 0.09180243 -0.64675429 3.18420193 -3.99522918
|
||
24 0.91650995 -0.00000009 -0.00000000 0.00000000 0.00000000
|
||
25 0.00000012 1.44651864 -4.16749960 2.88597637 -2.90462876
|
||
26 0.03970268 0.00000003 0.00000000 0.00000001 -0.00000000
|
||
27 0.09647861 -0.00000001 -0.00000000 -0.00000000 0.00000000
|
||
28 0.00000000 0.01411453 0.93088331 0.32438060 1.05776215
|
||
29 0.01775558 0.00000001 0.00000000 0.00000000 -0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.29190119 0.00000014 0.00000000 0.00000000 -0.00000000
|
||
32 0.21573273 -0.00000003 -0.00000000 -0.00000001 0.00000000
|
||
33 0.00000001 0.01411453 0.93088331 0.32438060 1.05776215
|
||
34 1.58610567 -0.00000015 -0.00000000 -0.00000000 0.00000000
|
||
35 0.00000016 1.95185675 -0.29936285 0.10101179 3.15780018
|
||
36 0.00000005 0.06396172 2.22000571 55.34053471 60.27936706
|
||
37 -0.00000015 -1.65582697 3.32458546 -26.62713685 -29.40893287
|
||
38 -0.00000007 -0.55095033 0.45414116 -31.94310606 -40.21242817
|
||
39 -0.00000000 0.08241463 -0.18321452 -15.76221648 -16.63673433
|
||
40 -0.00173388 -0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
41 -0.00942138 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
42 0.00000007 0.91505064 0.73859879 -0.57112126 1.78841633
|
||
43 0.00976696 0.00000002 -0.00000001 0.00000001 0.00000001
|
||
44 0.05307081 -0.00000002 0.00000001 -0.00000001 -0.00000001
|
||
45 0.00000010 1.15484004 -8.45472536 0.99074837 -4.43354992
|
||
46 -0.05981021 -0.00000003 0.00000000 -0.00000000 -0.00000000
|
||
47 -0.32499118 0.00000003 -0.00000000 0.00000000 0.00000000
|
||
48 -0.00000004 -0.48279477 -1.99784340 0.00951873 2.48436778
|
||
49 0.00000001 0.14136535 0.31042684 3.56481678 3.84521086
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.18736507 0.00000009 0.00000000 0.00000000 0.00000000
|
||
52 0.00000001 0.14136535 0.31042684 3.56481678 3.84521086
|
||
53 1.01808699 -0.00000010 -0.00000000 -0.00000000 0.00000000
|
||
54 0.00000002 0.14100203 2.69540268 3.58884766 2.99375857
|
||
55 0.00000001 0.09180243 0.64675429 3.18420193 3.99522918
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.16867120 0.00000008 -0.00000000 -0.00000000 0.00000000
|
||
58 0.00000001 0.09180243 0.64675429 3.18420193 3.99522918
|
||
59 0.91650995 -0.00000009 0.00000000 0.00000000 0.00000000
|
||
60 0.00000012 1.44651864 4.16749960 2.88597637 2.90462876
|
||
61 -0.03970268 -0.00000003 0.00000000 -0.00000001 -0.00000000
|
||
62 -0.09647861 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
63 -0.00000000 -0.01411453 0.93088331 -0.32438060 1.05776215
|
||
64 -0.01775558 -0.00000001 0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.29190119 -0.00000014 0.00000000 -0.00000000 -0.00000000
|
||
67 -0.21573273 0.00000003 -0.00000000 0.00000001 0.00000000
|
||
68 -0.00000001 -0.01411453 0.93088331 -0.32438060 1.05776215
|
||
69 -1.58610567 0.00000015 -0.00000000 0.00000000 0.00000000
|
||
70 -0.00000016 -1.95185675 -0.29936285 -0.10101179 3.15780018
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.66154676 0.39764703 0.04220349 -0.00000000 0.00000008
|
||
2 -0.03736362 0.24879771 -0.22153937 0.00000004 -0.00000080
|
||
3 -0.26613123 -0.49849181 1.68880621 -0.00000016 0.00000276
|
||
4 0.12577576 2.42826252 -1.12755436 0.00000018 -0.00000317
|
||
5 0.00000001 0.00000004 -0.00000003 -0.37651388 0.29882278
|
||
6 -0.00000001 -0.00000005 0.00000003 -0.29882278 -0.37651388
|
||
7 0.01259005 0.00682542 -0.03221215 0.00000000 -0.00000005
|
||
8 -0.00000003 -0.00000015 0.00000011 1.35256831 -1.07347497
|
||
9 0.00000004 0.00000016 -0.00000013 1.07347497 1.35256831
|
||
10 -0.02888344 0.07371724 0.15825653 0.00000001 -0.00000013
|
||
11 0.00000007 0.00000008 -0.00000005 -0.66907139 0.53101303
|
||
12 -0.00000007 -0.00000009 0.00000005 -0.53101303 -0.66907139
|
||
13 0.04355210 0.31842435 -0.05657594 0.00000003 -0.00000048
|
||
14 0.00323017 0.00662445 -0.01406184 0.00000000 -0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 -0.00000000 0.00000000 0.00000000 -0.00045868 0.00036403
|
||
17 0.00323017 0.00662445 -0.01406184 -0.00000000 -0.00000001
|
||
18 0.00000000 -0.00000000 -0.00000000 -0.00036403 -0.00045868
|
||
19 0.00382338 0.01810299 -0.01325663 0.00000000 -0.00000005
|
||
20 0.01717090 0.09625488 -0.20353387 -0.00000000 -0.00000030
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
|
||
22 0.00000000 -0.00000001 -0.00000000 -0.00746644 0.00592579
|
||
23 0.01717090 0.09625488 -0.20353387 0.00000004 -0.00000029
|
||
24 -0.00000000 0.00000001 0.00000000 -0.00592579 -0.00746644
|
||
25 0.01997311 0.22974064 -0.19058645 0.00000003 -0.00000062
|
||
26 0.00000002 0.00000006 -0.00000004 -0.54905446 0.43576078
|
||
27 -0.00000001 -0.00000003 0.00000002 -0.19487815 -0.24554462
|
||
28 0.00639523 0.00458445 -0.02319171 0.00000000 -0.00000002
|
||
29 0.00000001 0.00000003 -0.00000002 -0.24554462 0.19487815
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
31 0.00000001 0.00000003 -0.00000002 -0.24520045 0.19460500
|
||
32 -0.00000002 -0.00000007 0.00000005 -0.43576078 -0.54905446
|
||
33 0.00639523 0.00458445 -0.02319171 0.00000000 -0.00000002
|
||
34 -0.00000001 -0.00000003 0.00000002 -0.19460500 -0.24520045
|
||
35 0.01572782 0.04088568 -0.06190419 0.00000001 -0.00000013
|
||
36 0.66154676 -0.39764703 0.04220349 0.00000000 -0.00000008
|
||
37 -0.03736362 -0.24879771 -0.22153937 -0.00000004 0.00000080
|
||
38 -0.26613123 0.49849181 1.68880621 0.00000016 -0.00000276
|
||
39 0.12577576 -2.42826252 -1.12755436 -0.00000018 0.00000317
|
||
40 -0.00000001 0.00000004 0.00000003 -0.37651388 0.29882278
|
||
41 0.00000001 -0.00000005 -0.00000003 -0.29882278 -0.37651388
|
||
42 -0.01259005 0.00682542 0.03221215 0.00000000 -0.00000005
|
||
43 0.00000003 -0.00000015 -0.00000011 1.35256831 -1.07347497
|
||
44 -0.00000004 0.00000016 0.00000013 1.07347497 1.35256831
|
||
45 0.02888344 0.07371724 -0.15825653 0.00000001 -0.00000013
|
||
46 -0.00000007 0.00000008 0.00000005 -0.66907139 0.53101303
|
||
47 0.00000007 -0.00000009 -0.00000005 -0.53101303 -0.66907139
|
||
48 -0.04355210 0.31842435 0.05657594 0.00000003 -0.00000048
|
||
49 0.00323017 -0.00662445 -0.01406184 -0.00000000 0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
51 -0.00000000 -0.00000000 0.00000000 0.00045868 -0.00036403
|
||
52 0.00323017 -0.00662445 -0.01406184 0.00000000 0.00000001
|
||
53 0.00000000 0.00000000 -0.00000000 0.00036403 0.00045868
|
||
54 0.00382338 -0.01810299 -0.01325663 -0.00000000 0.00000005
|
||
55 0.01717090 -0.09625488 -0.20353387 0.00000000 0.00000030
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000002
|
||
57 0.00000000 0.00000001 -0.00000000 0.00746644 -0.00592579
|
||
58 0.01717090 -0.09625488 -0.20353387 -0.00000004 0.00000029
|
||
59 -0.00000000 -0.00000001 0.00000000 0.00592579 0.00746644
|
||
60 0.01997311 -0.22974064 -0.19058645 -0.00000003 0.00000062
|
||
61 -0.00000002 0.00000006 0.00000004 -0.54905446 0.43576078
|
||
62 0.00000001 -0.00000003 -0.00000002 -0.19487815 -0.24554462
|
||
63 -0.00639523 0.00458445 0.02319171 0.00000000 -0.00000002
|
||
64 -0.00000001 0.00000003 0.00000002 -0.24554462 0.19487815
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
66 -0.00000001 0.00000003 0.00000002 -0.24520045 0.19460500
|
||
67 0.00000002 -0.00000007 -0.00000005 -0.43576078 -0.54905446
|
||
68 -0.00639523 0.00458445 0.02319171 0.00000000 -0.00000002
|
||
69 0.00000001 -0.00000003 -0.00000002 -0.19460500 -0.24520045
|
||
70 -0.01572782 0.04088568 0.06190419 0.00000001 -0.00000013
|
||
6 7 8 9 10
|
||
1 0.15843304 -0.00002156 0.00000006 -0.17058320 0.04871954
|
||
2 -0.70576823 0.00000503 -0.00000001 0.04068053 0.96297826
|
||
3 1.95576867 0.00011960 -0.00000033 0.95270133 12.34467139
|
||
4 -2.66054964 -0.00004578 0.00000013 -0.36551380 0.75392033
|
||
5 -0.00000037 0.42603178 0.47626664 -0.00005312 -0.00000002
|
||
6 0.00000042 -0.47626664 0.42603179 0.00005971 0.00000002
|
||
7 -0.04416249 -0.00007593 0.00000021 -0.60727609 0.15340217
|
||
8 0.00000135 -1.56102651 -1.74509248 0.00019462 0.00000007
|
||
9 -0.00000152 1.74509247 -1.56102653 -0.00021879 -0.00000007
|
||
10 -0.11820924 0.00028420 -0.00000079 2.27298569 0.22494806
|
||
11 -0.00000063 1.24403903 1.39072792 -0.00015516 -0.00000003
|
||
12 0.00000071 -1.39072791 1.24403904 0.00017443 0.00000003
|
||
13 -0.68561264 -0.00018996 0.00000053 -1.51864305 7.08187715
|
||
14 -0.01242080 -0.00000158 0.00000000 -0.01258292 0.00567825
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00390208 -0.00436219 0.00000049 -0.00000000
|
||
17 -0.01242080 -0.00000158 0.00000001 -0.01258292 0.00567825
|
||
18 -0.00000000 0.00436219 -0.00390208 -0.00000055 0.00000000
|
||
19 -0.04250471 0.00000285 -0.00000001 0.02280216 0.04116883
|
||
20 -0.25318165 0.00000160 0.00000002 0.01322466 -0.17264778
|
||
21 0.00000000 -0.00000002 -0.00000000 0.00000000 0.00000000
|
||
22 -0.00000002 0.07105164 0.07942958 -0.00000890 0.00000000
|
||
23 -0.25318165 0.00000160 -0.00000003 0.01322466 -0.17264778
|
||
24 0.00000002 -0.07942958 0.07105164 0.00001000 -0.00000000
|
||
25 -0.56748713 -0.00001624 0.00000004 -0.12918203 1.17169817
|
||
26 -0.00000055 0.61269430 0.68493918 -0.00007639 -0.00000002
|
||
27 0.00000027 -0.30631411 0.27400522 0.00003841 0.00000001
|
||
28 -0.02290601 -0.00004994 0.00000014 -0.39946571 0.08136935
|
||
29 -0.00000024 0.27400522 0.30631411 -0.00003416 -0.00000001
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000024 0.29457681 0.32931137 -0.00003673 -0.00000001
|
||
32 0.00000061 -0.68493917 0.61269430 0.00008588 0.00000003
|
||
33 -0.02290601 -0.00004994 0.00000014 -0.39946571 0.08136935
|
||
34 0.00000027 -0.32931136 0.29457681 0.00004130 0.00000001
|
||
35 -0.12459364 -0.00011510 0.00000032 -0.92058921 0.41050297
|
||
36 -0.15843304 -0.00002156 0.00000006 -0.17058320 -0.04871954
|
||
37 0.70576823 0.00000503 -0.00000001 0.04068053 -0.96297826
|
||
38 -1.95576867 0.00011960 -0.00000033 0.95270133 -12.34467139
|
||
39 2.66054964 -0.00004578 0.00000013 -0.36551380 -0.75392033
|
||
40 -0.00000037 -0.42603178 -0.47626664 0.00005312 -0.00000002
|
||
41 0.00000042 0.47626664 -0.42603179 -0.00005971 0.00000002
|
||
42 -0.04416249 0.00007593 -0.00000021 0.60727609 0.15340217
|
||
43 0.00000135 1.56102651 1.74509248 -0.00019462 0.00000007
|
||
44 -0.00000152 -1.74509247 1.56102653 0.00021879 -0.00000007
|
||
45 -0.11820924 -0.00028420 0.00000079 -2.27298569 0.22494806
|
||
46 -0.00000063 -1.24403903 -1.39072792 0.00015516 -0.00000003
|
||
47 0.00000071 1.39072791 -1.24403904 -0.00017443 0.00000003
|
||
48 -0.68561264 0.00018996 -0.00000053 1.51864305 7.08187715
|
||
49 0.01242080 -0.00000158 0.00000000 -0.01258292 -0.00567825
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00390208 -0.00436219 0.00000049 0.00000000
|
||
52 0.01242080 -0.00000158 0.00000001 -0.01258292 -0.00567825
|
||
53 0.00000000 0.00436219 -0.00390208 -0.00000055 -0.00000000
|
||
54 0.04250471 0.00000285 -0.00000001 0.02280216 -0.04116883
|
||
55 0.25318165 0.00000160 0.00000002 0.01322466 0.17264778
|
||
56 0.00000000 -0.00000002 -0.00000000 0.00000000 0.00000000
|
||
57 0.00000002 0.07105164 0.07942958 -0.00000890 -0.00000000
|
||
58 0.25318165 0.00000160 -0.00000003 0.01322466 0.17264778
|
||
59 -0.00000002 -0.07942958 0.07105164 0.00001000 0.00000000
|
||
60 0.56748713 -0.00001624 0.00000004 -0.12918203 -1.17169817
|
||
61 -0.00000055 -0.61269430 -0.68493918 0.00007639 -0.00000002
|
||
62 0.00000027 0.30631411 -0.27400522 -0.00003841 0.00000001
|
||
63 -0.02290601 0.00004994 -0.00000014 0.39946571 0.08136935
|
||
64 -0.00000024 -0.27400522 -0.30631411 0.00003416 -0.00000001
|
||
65 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 -0.00000024 -0.29457681 -0.32931137 0.00003673 -0.00000001
|
||
67 0.00000061 0.68493917 -0.61269430 -0.00008588 0.00000003
|
||
68 -0.02290601 0.00004994 -0.00000014 0.39946571 0.08136935
|
||
69 0.00000027 0.32931136 -0.29457681 -0.00004130 0.00000001
|
||
70 -0.12459364 0.00011510 -0.00000032 0.92058921 0.41050297
|
||
11 12 13 14 15
|
||
1 -1.86558484 -1.97315088 -0.00000010 0.00000025 0.00000000
|
||
2 -0.93772015 -1.86615297 -0.00000010 0.00000025 0.00000000
|
||
3 4.22805108 8.13813337 0.00000022 -0.00000052 0.00000000
|
||
4 -0.28455062 -1.39606375 -0.00000004 0.00000010 0.00000000
|
||
5 -0.00000006 0.00000009 -1.33768107 0.46415792 0.00000021
|
||
6 0.00000007 -0.00000010 -0.46415792 -1.33768107 0.00000024
|
||
7 0.15822670 -0.02505556 0.00000000 -0.00000000 0.00000000
|
||
8 0.00000022 -0.00000036 5.03506450 -1.74710185 -0.00000080
|
||
9 -0.00000024 0.00000041 1.74710185 5.03506450 -0.00000090
|
||
10 -0.60461301 -0.32260552 -0.00000003 0.00000008 0.00000000
|
||
11 -0.00000011 0.00000006 -0.90595880 0.31435591 0.00000024
|
||
12 0.00000013 -0.00000007 -0.31435591 -0.90595880 0.00000027
|
||
13 0.35537237 1.02912128 -0.00000002 0.00000006 0.00000000
|
||
14 -0.03253113 -0.02698836 -0.00000000 0.00000000 0.08377220
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00022821
|
||
16 -0.00000000 0.00000000 -0.00720818 0.00250115 -0.00000000
|
||
17 -0.03253113 -0.02698836 -0.00000000 0.00000000 -0.08377220
|
||
18 0.00000000 -0.00000000 -0.00250115 -0.00720818 -0.00000000
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|
||
70 0.00000013 -0.00000018 0.00000023 -17.05320787 -0.00000024
|
||
66 67 68 69 70
|
||
1 -0.00000005 0.03806823 2.23821105 55.34261392 -60.28010066
|
||
2 0.00000019 -1.64703303 3.28505105 -26.62714842 29.41125556
|
||
3 0.00000009 -0.53353954 0.43229605 -31.94342170 40.21322925
|
||
4 0.00000000 0.08910434 -0.18988547 -15.76295319 16.63733395
|
||
5 -0.00151596 0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
6 -0.01003540 -0.00000000 0.00000000 -0.00000000 0.00000000
|
||
7 0.00000008 -0.91237037 -0.72848362 0.57106105 1.78763873
|
||
8 0.00890985 -0.00000002 0.00000001 -0.00000001 0.00000001
|
||
9 0.05898175 0.00000002 -0.00000001 0.00000001 -0.00000001
|
||
10 0.00000014 -1.16084811 8.40401587 -0.98951315 -4.42760748
|
||
11 -0.04905290 0.00000003 -0.00000000 0.00000000 -0.00000000
|
||
12 -0.32472200 -0.00000004 0.00000000 -0.00000000 0.00000000
|
||
13 -0.00000005 0.48013273 1.98794798 -0.00971229 2.48545052
|
||
14 -0.00000002 0.14343451 0.31349909 3.56467651 -3.84488574
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.15475506 0.00000011 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000001 0.14343451 0.31349909 3.56467651 -3.84488574
|
||
18 -1.02445265 -0.00000012 -0.00000000 -0.00000000 0.00000000
|
||
19 -0.00000002 0.14582685 2.69547413 3.58866880 -2.99220455
|
||
20 -0.00000001 0.09162196 0.64652283 3.18388146 -3.99465256
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.13833206 0.00000009 -0.00000000 -0.00000000 0.00000000
|
||
23 -0.00000002 0.09162196 0.64652283 3.18388146 -3.99465256
|
||
24 -0.91573515 -0.00000010 0.00000000 0.00000000 0.00000000
|
||
25 -0.00000015 1.43719160 4.14966091 2.88557821 -2.90193740
|
||
26 -0.03307772 0.00000003 -0.00000000 0.00000001 -0.00000000
|
||
27 -0.09792590 -0.00000001 0.00000000 -0.00000000 0.00000000
|
||
28 -0.00000001 0.01740065 -0.92476319 0.32415104 1.05706119
|
||
29 -0.01479281 0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.24030996 0.00000017 -0.00000000 0.00000000 -0.00000000
|
||
32 -0.21896897 -0.00000003 0.00000000 -0.00000001 0.00000000
|
||
33 -0.00000001 0.01740065 -0.92476319 0.32415104 1.05706119
|
||
34 -1.59081181 -0.00000019 0.00000000 -0.00000000 0.00000000
|
||
35 -0.00000020 1.95009225 0.30587023 0.10015461 3.15746322
|
||
36 -0.00000005 0.03806823 -2.23821105 55.34261391 60.28010066
|
||
37 0.00000019 -1.64703303 -3.28505105 -26.62714842 -29.41125556
|
||
38 0.00000009 -0.53353954 -0.43229605 -31.94342170 -40.21322925
|
||
39 0.00000000 0.08910434 0.18988547 -15.76295319 -16.63733395
|
||
40 0.00151596 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
41 0.01003540 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00000009 0.91237037 -0.72848362 -0.57106105 1.78763873
|
||
43 -0.00890985 0.00000002 0.00000001 0.00000001 0.00000001
|
||
44 -0.05898175 -0.00000002 -0.00000001 -0.00000001 -0.00000001
|
||
45 -0.00000014 1.16084811 8.40401587 0.98951316 -4.42760748
|
||
46 0.04905290 -0.00000003 -0.00000000 -0.00000000 -0.00000000
|
||
47 0.32472200 0.00000004 0.00000000 0.00000000 0.00000000
|
||
48 0.00000005 -0.48013273 1.98794798 0.00971229 2.48545052
|
||
49 -0.00000002 0.14343451 -0.31349909 3.56467651 3.84488574
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.15475506 0.00000011 -0.00000000 0.00000000 0.00000000
|
||
52 -0.00000001 0.14343451 -0.31349909 3.56467651 3.84488574
|
||
53 -1.02445265 -0.00000012 0.00000000 -0.00000000 0.00000000
|
||
54 -0.00000002 0.14582685 -2.69547413 3.58866880 2.99220455
|
||
55 -0.00000001 0.09162196 -0.64652283 3.18388146 3.99465256
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.13833206 0.00000009 0.00000000 -0.00000000 0.00000000
|
||
58 -0.00000002 0.09162196 -0.64652283 3.18388146 3.99465256
|
||
59 -0.91573515 -0.00000010 -0.00000000 0.00000000 0.00000000
|
||
60 -0.00000015 1.43719160 -4.14966091 2.88557821 2.90193740
|
||
61 0.03307772 -0.00000003 -0.00000000 -0.00000001 -0.00000000
|
||
62 0.09792590 0.00000001 0.00000000 0.00000000 0.00000000
|
||
63 0.00000001 -0.01740065 -0.92476319 -0.32415104 1.05706119
|
||
64 0.01479281 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.24030996 -0.00000017 -0.00000000 -0.00000000 -0.00000000
|
||
67 0.21896897 0.00000003 0.00000000 0.00000001 0.00000000
|
||
68 0.00000001 -0.01740065 -0.92476319 -0.32415104 1.05706119
|
||
69 1.59081181 0.00000019 0.00000000 0.00000000 0.00000000
|
||
70 0.00000020 -1.95009225 0.30587023 -0.10015461 3.15746322
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.80944557
|
||
2 -0.25747466
|
||
3 0.17216917
|
||
4 0.31175266
|
||
5 0.37273665
|
||
6 0.37273665
|
||
7 0.64303474
|
||
8 0.67683885
|
||
9 0.67683885
|
||
10 0.98769107
|
||
11 1.01255452
|
||
12 1.19533436
|
||
13 1.58618933
|
||
14 1.58618933
|
||
15 1.81631284
|
||
16 1.81631284
|
||
17 1.88228479
|
||
18 2.05867517
|
||
19 2.05867517
|
||
20 2.29378319
|
||
21 2.29378319
|
||
22 2.39899519
|
||
23 2.39899519
|
||
24 2.46332171
|
||
25 2.83411024
|
||
26 3.12182767
|
||
27 3.12182767
|
||
28 3.13459187
|
||
29 3.30509905
|
||
30 4.20693078
|
||
31 4.20693078
|
||
32 4.24142274
|
||
33 4.64205825
|
||
34 4.64205825
|
||
35 4.71971175
|
||
36 5.63280862
|
||
37 5.63280862
|
||
38 5.72789692
|
||
39 5.72789692
|
||
40 6.40387000
|
||
41 6.40387000
|
||
42 6.78840474
|
||
43 6.78840474
|
||
44 6.84847363
|
||
45 7.60923247
|
||
46 7.60923247
|
||
47 7.60971192
|
||
48 7.60971192
|
||
49 7.79007876
|
||
50 7.92411330
|
||
51 7.92411330
|
||
52 8.29498560
|
||
53 8.29498560
|
||
54 8.32536751
|
||
55 8.32536751
|
||
56 8.60421197
|
||
57 9.14815183
|
||
58 9.38887014
|
||
59 9.44511462
|
||
60 9.61321173
|
||
61 9.61321173
|
||
62 9.64901294
|
||
63 9.64901294
|
||
64 10.79819213
|
||
65 10.95644989
|
||
66 10.95644989
|
||
67 11.18394913
|
||
68 13.96031586
|
||
69 23.09708171
|
||
70 25.98001451
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.08086871
|
||
2 0.16034006
|
||
3 0.24485084
|
||
4 0.44640475
|
||
5 0.44640475
|
||
6 0.48898203
|
||
7 0.73962415
|
||
8 0.73962415
|
||
9 0.73990271
|
||
10 1.05995054
|
||
11 1.06540348
|
||
12 1.30268079
|
||
13 1.66347726
|
||
14 1.66347726
|
||
15 1.86334214
|
||
16 1.86334214
|
||
17 1.98217851
|
||
18 2.12807256
|
||
19 2.12807256
|
||
20 2.35147852
|
||
21 2.35147852
|
||
22 2.44078867
|
||
23 2.44078867
|
||
24 2.53006750
|
||
25 2.89837164
|
||
26 3.15668611
|
||
27 3.15668611
|
||
28 3.20528059
|
||
29 3.36620062
|
||
30 4.25849864
|
||
31 4.25849864
|
||
32 4.30032586
|
||
33 4.69208678
|
||
34 4.69208678
|
||
35 4.77933946
|
||
36 5.66643560
|
||
37 5.66643560
|
||
38 5.76827334
|
||
39 5.76827334
|
||
40 6.43491036
|
||
41 6.43491036
|
||
42 6.83857541
|
||
43 6.83857541
|
||
44 6.88039039
|
||
45 7.63974889
|
||
46 7.63974889
|
||
47 7.64563609
|
||
48 7.64563609
|
||
49 7.84610695
|
||
50 7.97096954
|
||
51 7.97096954
|
||
52 8.33482899
|
||
53 8.33482899
|
||
54 8.37076737
|
||
55 8.37076737
|
||
56 8.63827849
|
||
57 9.20355048
|
||
58 9.44878537
|
||
59 9.51077023
|
||
60 9.65856277
|
||
61 9.65856277
|
||
62 9.69624558
|
||
63 9.69624558
|
||
64 10.81576350
|
||
65 10.99393650
|
||
66 10.99393650
|
||
67 11.22920471
|
||
68 14.00023233
|
||
69 23.11218933
|
||
70 25.99733198
|
||
|
||
Total CPU time for UHF = 1.819 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.173 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 | 0.448184 | 12.195720 |
|
||
| 2 | 0.615672 | 16.753280 |
|
||
| 3 | 0.651055 | 17.716118 |
|
||
| 4 | 0.651055 | 17.716118 |
|
||
| 5 | 0.962818 | 26.199604 |
|
||
| 6 | 0.973071 | 26.478620 |
|
||
| 7 | 0.973071 | 26.478620 |
|
||
| 8 | 1.007069 | 27.403730 |
|
||
| 9 | 1.157437 | 31.495455 |
|
||
| 10 | 1.236355 | 33.642945 |
|
||
| 11 | 1.236355 | 33.642945 |
|
||
| 12 | 1.258080 | 34.234107 |
|
||
| 13 | 1.300815 | 35.396976 |
|
||
| 14 | 1.476521 | 40.178182 |
|
||
| 15 | 1.495578 | 40.696753 |
|
||
| 16 | 1.502328 | 40.880429 |
|
||
| 17 | 1.502328 | 40.880429 |
|
||
| 18 | 1.836344 | 49.969454 |
|
||
| 19 | 1.849805 | 50.335763 |
|
||
| 20 | 1.857208 | 50.537215 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -22.026136 -2.200550| 0.926631 -1.813090| 0.914383 0.952331| -21.178840 -3.927212|
|
||
| 2| -7.006242 4.363075| -0.122457 -0.557035| 0.964795 0.979996| -7.124388 3.817184|
|
||
| 3| 4.684962 6.662731| -0.189292 -0.881818| 0.991827 0.959889| 4.497216 5.816283|
|
||
| 4| 8.483222 12.147292| -0.271088 -0.921400| 0.985529 0.965697| 8.216057 11.257499|
|
||
| 5| 10.142681 12.147292| -0.606841 -0.921400| 0.977978 0.965697| 9.549204 11.257499|
|
||
| 6| 10.142681 13.305879| -0.606841 -1.632158| 0.977978 0.933742| 9.549204 11.781864|
|
||
| 7| 17.497867 20.126198| -0.534045 -0.694644| 0.976864 0.941907| 16.976177 19.471909|
|
||
| 8| 18.417723 20.126198| -0.549275 -0.694644| 0.958492 0.941907| 17.891248 19.471909|
|
||
| 9| 18.417723 20.133778| -0.549275 -0.960174| 0.958492 0.927975| 17.891248 19.242761|
|
||
| 10| 26.876443 28.842723| -0.878094 -1.212399| 0.931635 0.602505| 26.058380 28.112247|
|
||
| 11| 27.553012 28.991105| -1.088193 -1.218196| 0.527205 0.856904| 26.979312 27.947228|
|
||
| 12| 32.526705 35.447750| -0.864927 -1.440491| 0.843930 0.750027| 31.796767 34.367343|
|
||
| 13| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110|
|
||
| 14| 43.162410 45.265522| -1.005966 -1.163156| 0.875588 0.847188| 42.281599 44.280110|
|
||
| 15| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703|
|
||
| 16| 49.424390 50.704122| -0.435081 -0.464409| 0.860647 0.838527| 49.049938 50.314703|
|
||
| 17| 51.219578 53.937825| -1.449213 -1.873466| 0.822998 0.684985| 50.026878 52.654529|
|
||
| 18| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393|
|
||
| 19| 56.019405 57.907804| -1.336514 -1.415454| 0.770704 0.663682| 54.989348 56.968393|
|
||
| 20| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822|
|
||
| 21| 62.417020 63.986990| -1.031179 -0.889890| 0.910779 0.417094| 61.477844 63.615822|
|
||
| 22| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546|
|
||
| 23| 65.279984 66.417243| -0.978071 -1.000796| 0.912461 0.900980| 64.387533 65.515546|
|
||
| 24| 67.030398 68.846643| -1.809085 -1.968087| 0.653124 0.491773| 65.848842 67.878791|
|
||
| 25| 77.120068 78.868710| -2.174532 -15.387554| 0.013721 0.022535| 77.090231 78.521958|
|
||
| 26| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421|
|
||
| 27| 84.949258 85.897804| -2.001945 -1.679633| 0.712774 0.559874| 83.522323 84.957421|
|
||
| 28| 85.296590 87.220128| -2.918791 -2.242379| 0.116663 0.120177| 84.956074 86.950644|
|
||
| 29| 89.936326 91.598984| -2.736575 -1.757106| 0.456417 0.269787| 88.687306 91.124941|
|
||
| 30| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698|
|
||
| 31| 114.476417 115.879650| -1.153929 -0.785452| 0.542867 0.584317| 113.849988 115.420698|
|
||
| 32| 115.414992 117.017827| -1.529302 -1.472941| 0.638574 0.679040| 114.438419 116.017641|
|
||
| 33| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541|
|
||
| 34| 126.316839 127.678185| -1.170337 -1.253619| 0.636397 0.704874| 125.572040 126.794541|
|
||
| 35| 128.429898 130.052451| -0.868354 -0.936442| 0.744689 0.771273| 127.783245 129.330199|
|
||
| 36| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641|
|
||
| 37| 153.276530 154.191566| -0.776252 -0.796995| 0.924024 0.920865| 152.559254 153.457641|
|
||
| 38| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294|
|
||
| 39| 155.864014 156.962713| -0.690458 -0.718043| 0.584205 0.556260| 155.460645 156.563294|
|
||
| 40| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650|
|
||
| 41| 174.258179 175.102830| -1.340664 -1.417667| 0.750272 0.527049| 173.252316 174.355650|
|
||
| 42| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535|
|
||
| 43| 184.721902 186.087115| -1.796138 -1.484971| 0.406638 0.482555| 183.991524 185.370535|
|
||
| 44| 186.356460 187.224959| -0.712529 -0.736512| 0.911610 0.877050| 185.706911 186.579001|
|
||
| 45| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087|
|
||
| 46| 207.057762 207.888156| -1.246231 -1.160795| 0.708425 0.674597| 206.174901 207.105087|
|
||
| 47| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238|
|
||
| 48| 207.070809 208.048355| -0.728460 -0.619868| 0.703053 0.616449| 206.558663 207.666238|
|
||
| 49| 211.978840 213.503445| -4.377211 4.417861| 0.190289 0.029586| 211.145905 213.634151|
|
||
| 50| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368|
|
||
| 51| 215.626106 216.901129| -2.213671 -2.547634| 0.434747 0.543548| 214.663719 215.516368|
|
||
| 52| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627|
|
||
| 53| 225.718055 226.802249| -2.346572 -2.515456| 0.344625 0.441917| 224.909369 225.690627|
|
||
| 54| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920|
|
||
| 55| 226.544789 227.780182| -2.323903 -2.391808| 0.741239 0.710451| 224.822221 226.080920|
|
||
| 56| 234.132533 235.059530| -1.436534 -1.510315| 0.618434 0.803530| 233.244132 233.845947|
|
||
| 57| 248.933891 250.441365| -1.776977 -1.813969| 0.870748 0.857899| 247.386592 248.885164|
|
||
| 58| 255.484170 257.114546| -2.740206 -3.025864| 0.560836 0.681047| 253.947364 255.053789|
|
||
| 59| 257.014660 258.801240| -3.061013 -3.307773| 0.830043 0.731911| 254.473888 256.380244|
|
||
| 60| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606|
|
||
| 61| 261.588815 262.822880| -2.081418 -2.132833| 0.736717 0.769528| 260.055399 261.181606|
|
||
| 62| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901|
|
||
| 63| 262.563016 263.848281| -2.703824 -1.579485| 0.213734 0.242725| 261.985116 263.464901|
|
||
| 64| 293.833774 294.311916| 6.035853 -6.438885| 0.058944 0.066722| 294.189555 293.882304|
|
||
| 65| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383|
|
||
| 66| 298.140187 299.160250| -1.205909 -1.077625| 0.678631 0.566864| 297.321820 298.549383|
|
||
| 67| 304.330757 305.562224| -17.316059 -10.227220| 0.019065 0.067619| 304.000630 304.870665|
|
||
| 68| 379.879544 380.965726| -3.030651 -2.205378| 0.142490 0.505520| 379.447705 379.850863|
|
||
| 69| 628.503606 628.914706| -1.226542 -1.228276| 0.950511 0.950925| 627.337765 627.746707|
|
||
| 70| 706.952204 707.423436| -1.485772 -1.408876| 0.566134 0.806062| 706.111058 706.287795|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -3.927212 eV
|
||
UG0W0 HOMO-LUMO gap : -3.927212 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.876773 au
|
||
RPA@UG0W0 correlation energy: -0.031419 au
|
||
GM@UG0W0 total energy : -0.904611 au
|
||
GM@UG0W0 correlation energy: -0.059258 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.289674 | -7.882442 |
|
||
| 2 | 0.023387 | 0.636382 |
|
||
| 3 | 0.156510 | 4.258867 |
|
||
| 4 | 0.198502 | 5.401511 |
|
||
| 5 | 0.333899 | 9.085850 |
|
||
| 6 | 0.333899 | 9.085850 |
|
||
| 7 | 0.375643 | 10.221766 |
|
||
| 8 | 0.555694 | 15.121216 |
|
||
| 9 | 0.630200 | 17.148613 |
|
||
| 10 | 0.630200 | 17.148613 |
|
||
| 11 | 0.654617 | 17.813036 |
|
||
| 12 | 0.684986 | 18.639406 |
|
||
| 13 | 0.806861 | 21.955813 |
|
||
| 14 | 0.806861 | 21.955813 |
|
||
| 15 | 0.850713 | 23.149082 |
|
||
| 16 | 0.954233 | 25.966003 |
|
||
| 17 | 0.958518 | 26.082613 |
|
||
| 18 | 1.140884 | 31.045025 |
|
||
| 19 | 1.143535 | 31.117168 |
|
||
| 20 | 1.143535 | 31.117168 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -7.882442 eV f = 0.0000 <S**2> = 0.0267
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.981465
|
||
2A -> 3B = 0.154122
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.636382 eV f = 0.0000 <S**2> = 1.9959
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.675715
|
||
1A -> 3B = 0.164901
|
||
2A -> 2B = 0.625688
|
||
2A -> 6B = 0.343252
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 4.258867 eV f = 0.0000 <S**2> = 0.1602
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.640942
|
||
1A -> 3B = 0.185617
|
||
2A -> 2B = -0.738792
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 5.401511 eV f = 0.0000 <S**2> = 0.9810
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.160063
|
||
2A -> 3B = -0.980511
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 9.085850 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = 0.995283
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 9.085850 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.995283
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.221766 eV f = 0.0000 <S**2> = 0.8615
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.261944
|
||
2A -> 2B = 0.242193
|
||
2A -> 6B = -0.929125
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.121216 eV f = 0.0000 <S**2> = 0.3645
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.715924
|
||
1A -> 6B = 0.353308
|
||
2A -> 9B = 0.591430
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.148613 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.304188
|
||
2A -> 7B = 0.950876
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.148613 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.304188
|
||
2A -> 8B = 0.950876
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.813036 eV f = 0.0000 <S**2> = 0.6616
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.563753
|
||
1A -> 6B = -0.184414
|
||
2A -> 9B = 0.798384
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.639406 eV f = 0.0000 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.246136
|
||
1A -> 3B = -0.950282
|
||
1A -> 11B = 0.121403
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.955813 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.947001
|
||
2A -> 7B = 0.306642
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.955813 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.947001
|
||
2A -> 8B = -0.306642
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.149082 eV f = 0.0000 <S**2> = 0.9795
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.406062
|
||
1A -> 6B = 0.884297
|
||
1A -> 12B = -0.132660
|
||
2A -> 11B = -0.129988
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.966003 eV f = 0.0000 <S**2> = 0.9910
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.150468
|
||
2A -> 11B = -0.983203
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.082613 eV f = 0.0000 <S**2> = 0.9956
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.256331
|
||
2A -> 10B = -0.960045
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 31.045025 eV f = 0.0000 <S**2> = 0.9935
|
||
-------------------------------------------------------------
|
||
1A -> 9B = 0.940831
|
||
2A -> 10B = 0.270747
|
||
2A -> 12B = 0.165090
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 31.117168 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.995183
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 31.117168 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.995183
|
||
|
||
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 = -0.8453534265
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.488 seconds
|
||
|
||
Total CPU time for QuAcK = 18.682 seconds
|
||
|