2683 lines
195 KiB
Plaintext
2683 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000109 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.402897 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 2.9290754945
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------------------
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Nuclear repulsion energy = 0.3414046520
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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
|
||
0.2581000000 1.0000000000
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s-type shell with K = 1
|
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Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
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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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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.078 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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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 | -0.9486241186 | -0.6870937712 | 1.000000 |
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||
| 2 | -0.9647950208 | -0.6645295581 | 0.024390 |
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||
| 3 | -0.9666728382 | -0.6561285009 | 0.008495 |
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||
| 4 | -0.9669251711 | -0.6530742137 | 0.003087 |
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||
| 5 | -0.9669648221 | -0.6519646510 | 0.001228 |
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||
| 6 | -0.9669720046 | -0.6515593573 | 0.000545 |
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||
| 7 | -0.9669734501 | -0.6514102971 | 0.000244 |
|
||
| 8 | -0.9669737608 | -0.6513551011 | 0.000111 |
|
||
| 9 | -0.9669738301 | -0.6513345324 | 0.000051 |
|
||
| 10 | -0.9669738458 | -0.6513268230 | 0.000024 |
|
||
| 11 | -0.9669738495 | -0.6513239184 | 0.000011 |
|
||
| 12 | -0.9669738503 | -0.6513228190 | 0.000005 |
|
||
| 13 | -0.9669738505 | -0.6513224011 | 0.000002 |
|
||
| 14 | -0.9669738505 | -0.6513222418 | 0.000001 |
|
||
| 15 | -0.9669738506 | -0.6513221808 | 0.000001 |
|
||
| 16 | -0.9669738506 | -0.6513221574 | 0.000000 |
|
||
| 17 | -0.9669738506 | -0.6513221484 | 0.000000 |
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||
| 18 | -0.9669738506 | -0.6513221449 | 0.000000 |
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||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.6075726149 au
|
||
One-electron a energy: -1.6075726149 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0947682994 au
|
||
Kinetic a energy: 1.0947682994 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.7023409143 au
|
||
Potential a energy: -2.7023409143 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2991941123 au
|
||
Two-electron aa energy: 0.2991941123 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9505162572 au
|
||
Hartree aa energy: 0.9505162572 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6513221449 au
|
||
Exchange a energy: -0.6513221449 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3083785026 au
|
||
Nuclear repulsion: 0.3414046520 au
|
||
UHF energy: -0.9669738506 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -10.798015 eV
|
||
UHF LUMO a energy: 6.060597 eV
|
||
UHF HOMOa-LUMOa gap: 16.858612 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.000601 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 0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.70771267 -0.76568160 -0.09716813 -0.01186045 0.00000000
|
||
2 0.00358539 -0.00134936 -0.17345314 0.18552486 0.00000000
|
||
3 0.02849628 -0.02660731 1.76544698 -1.84820799 0.00000000
|
||
4 0.08060403 -0.14183417 -1.18343135 2.29240695 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.46042137
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03771244
|
||
7 0.00433860 0.00077516 0.05417385 0.10095378 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.65570129
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.13561606
|
||
10 -0.02401101 0.00735050 -0.19526219 -0.37248320 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.91229566
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.07472480
|
||
13 -0.00065457 0.01316039 0.10114449 0.15255827 0.00000000
|
||
14 -0.00045903 -0.00055869 -0.01684011 0.01443315 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00102595
|
||
17 -0.00045903 -0.00055869 -0.01684011 0.01443315 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00008403
|
||
19 -0.00081694 -0.00018897 -0.01539376 0.01672355 0.00000000
|
||
20 -0.00064458 -0.00152155 -0.18703974 0.18972996 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00693260
|
||
23 -0.00064458 -0.00152155 -0.18703974 0.18972996 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056784
|
||
25 -0.00418347 0.00045537 -0.19610281 0.17366189 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.67052668
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.02456180
|
||
28 0.00361821 -0.00048383 0.03169467 0.06720123 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29986865
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29888510
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.05492185
|
||
33 0.00361821 -0.00048383 0.03169467 0.06720123 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02448124
|
||
35 0.00719440 -0.00054815 0.08072995 0.14562249 0.00000000
|
||
36 -0.70771324 0.76568136 -0.09716845 0.01186052 0.00000000
|
||
37 0.00358536 0.00134935 -0.17345344 -0.18552454 0.00000000
|
||
38 0.02849619 0.02660771 1.76544998 1.84820484 0.00000000
|
||
39 0.08060437 0.14183370 -1.18343526 -2.29240490 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.46042134
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03771244
|
||
42 -0.00433860 0.00077509 -0.05417370 0.10095384 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.65570118
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13561605
|
||
45 0.02401102 0.00735074 0.19526162 -0.37248342 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.91229557
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.07472479
|
||
48 0.00065464 0.01316016 -0.10114429 0.15255840 0.00000000
|
||
49 -0.00045903 0.00055868 -0.01684013 -0.01443312 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00102595
|
||
52 -0.00045903 0.00055868 -0.01684013 -0.01443312 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008403
|
||
54 -0.00081694 0.00018897 -0.01539379 -0.01672353 0.00000000
|
||
55 -0.00064458 0.00152152 -0.18704005 -0.18972963 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00693260
|
||
58 -0.00064458 0.00152152 -0.18704005 -0.18972963 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00056784
|
||
60 -0.00418348 -0.00045540 -0.19610308 -0.17366153 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.67052663
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.02456180
|
||
63 -0.00361821 -0.00048387 -0.03169457 0.06720126 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29986863
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29888508
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.05492185
|
||
68 -0.00361821 -0.00048387 -0.03169457 0.06720126 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.02448124
|
||
70 -0.00719440 -0.00054826 -0.08072973 0.14562258 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.01067988 0.00000000 0.00000000 0.55733715
|
||
2 0.00000000 0.06718592 0.00000000 0.00000000 -0.04398587
|
||
3 0.00000000 -0.80029913 0.00000000 0.00000000 0.11704396
|
||
4 0.00000000 0.35655695 0.00000000 0.00000000 1.06682186
|
||
5 0.03771244 0.00000000 0.56520153 -0.05333690 0.00000000
|
||
6 0.46042137 0.00000000 0.05333690 0.56520153 0.00000000
|
||
7 0.00000000 0.48404340 0.00000000 0.00000000 0.73149932
|
||
8 -0.13561606 0.00000000 -2.04789326 0.19325546 0.00000000
|
||
9 -1.65570129 0.00000000 -0.19325546 -2.04789326 0.00000000
|
||
10 0.00000000 -1.75293226 0.00000000 0.00000000 -2.68344512
|
||
11 0.07472480 0.00000000 1.27679429 -0.12048844 0.00000000
|
||
12 0.91229566 0.00000000 0.12048844 1.27679429 0.00000000
|
||
13 0.00000000 0.99252009 0.00000000 0.00000000 2.35520022
|
||
14 0.00000000 0.00296381 0.00000000 0.00000000 0.01466253
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00008403 0.00000000 -0.00018509 0.00001747 0.00000000
|
||
17 0.00000000 0.00296381 0.00000000 0.00000000 0.01466253
|
||
18 0.00102595 0.00000000 -0.00001747 -0.00018509 0.00000000
|
||
19 0.00000000 0.00649096 0.00000000 0.00000000 0.00048596
|
||
20 0.00000000 0.07257364 0.00000000 0.00000000 0.02466432
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00056784 0.00000000 0.00262837 -0.00024803 0.00000000
|
||
23 0.00000000 0.07257364 0.00000000 0.00000000 0.02466432
|
||
24 -0.00693260 0.00000000 0.00024803 0.00262837 0.00000000
|
||
25 0.00000000 0.05509687 0.00000000 0.00000000 0.10597742
|
||
26 0.05492185 0.00000000 0.81747791 -0.07714370 0.00000000
|
||
27 0.29986865 0.00000000 0.03449971 0.36558724 0.00000000
|
||
28 0.00000000 0.30812221 0.00000000 0.00000000 0.46781811
|
||
29 0.02456180 0.00000000 0.36558724 -0.03449971 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02448124 0.00000000 0.36845882 -0.03477070 0.00000000
|
||
32 0.67052668 0.00000000 0.07714370 0.81747791 0.00000000
|
||
33 0.00000000 0.30812221 0.00000000 0.00000000 0.46781811
|
||
34 0.29888510 0.00000000 0.03477070 0.36845882 0.00000000
|
||
35 0.00000000 0.71472522 0.00000000 0.00000000 1.03793639
|
||
36 0.00000000 0.01067975 0.00000000 0.00000000 -0.55733751
|
||
37 0.00000000 0.06718595 0.00000000 0.00000000 0.04398566
|
||
38 0.00000000 -0.80029932 0.00000000 0.00000000 -0.11704292
|
||
39 0.00000000 0.35655703 0.00000000 0.00000000 -1.06682199
|
||
40 0.03771244 0.00000000 -0.56520157 0.05333691 0.00000000
|
||
41 0.46042134 0.00000000 -0.05333691 -0.56520157 0.00000000
|
||
42 0.00000000 -0.48404344 0.00000000 0.00000000 0.73149930
|
||
43 -0.13561605 0.00000000 2.04789340 -0.19325547 0.00000000
|
||
44 -1.65570118 0.00000000 0.19325547 2.04789340 0.00000000
|
||
45 0.00000000 1.75293240 0.00000000 0.00000000 -2.68344504
|
||
46 0.07472479 0.00000000 -1.27679436 0.12048845 0.00000000
|
||
47 0.91229557 0.00000000 -0.12048845 -1.27679436 0.00000000
|
||
48 0.00000000 -0.99252014 0.00000000 0.00000000 2.35520022
|
||
49 0.00000000 0.00296381 0.00000000 0.00000000 -0.01466254
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00008403 0.00000000 -0.00018509 0.00001747 0.00000000
|
||
52 0.00000000 0.00296381 0.00000000 0.00000000 -0.01466254
|
||
53 -0.00102595 0.00000000 -0.00001747 -0.00018509 0.00000000
|
||
54 0.00000000 0.00649096 0.00000000 0.00000000 -0.00048597
|
||
55 0.00000000 0.07257366 0.00000000 0.00000000 -0.02466447
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00056784 0.00000000 0.00262838 -0.00024803 0.00000000
|
||
58 0.00000000 0.07257366 0.00000000 0.00000000 -0.02466447
|
||
59 0.00693260 0.00000000 0.00024803 0.00262838 0.00000000
|
||
60 0.00000000 0.05509688 0.00000000 0.00000000 -0.10597759
|
||
61 0.05492185 0.00000000 -0.81747796 0.07714371 0.00000000
|
||
62 0.29986863 0.00000000 -0.03449972 -0.36558726 0.00000000
|
||
63 0.00000000 -0.30812223 0.00000000 0.00000000 0.46781810
|
||
64 0.02456180 0.00000000 -0.36558726 0.03449972 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.02448124 0.00000000 -0.36845884 0.03477070 0.00000000
|
||
67 0.67052663 0.00000000 -0.07714371 -0.81747796 0.00000000
|
||
68 0.00000000 -0.30812223 0.00000000 0.00000000 0.46781810
|
||
69 0.29888508 0.00000000 -0.03477070 -0.36845884 0.00000000
|
||
70 0.00000000 -0.71472527 0.00000000 0.00000000 1.03793636
|
||
11 12 13 14 15
|
||
1 2.01511931 1.87761001 0.22139019 0.00000000 0.00000000
|
||
2 0.95821786 1.23801155 0.08971343 0.00000000 0.00000000
|
||
3 -4.65406242 -5.99177631 -0.41796754 0.00000000 0.00000000
|
||
4 0.37449523 0.69223963 0.01747172 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.11157226 -1.37003732
|
||
6 0.00000000 0.00000000 0.00000000 -1.37003732 -0.11157226
|
||
7 -0.11271971 -0.18788482 1.38808596 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.42209599 5.18307358
|
||
9 0.00000000 0.00000000 0.00000000 5.18307358 0.42209599
|
||
10 0.44925131 0.72581622 -5.33985514 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.07972053 -0.97891806
|
||
12 0.00000000 0.00000000 0.00000000 -0.97891806 -0.07972053
|
||
13 -0.03687715 -1.17144681 1.14396809 0.00000000 0.00000000
|
||
14 0.04425627 0.03142896 -0.01168165 0.00000000 0.00000000
|
||
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68 2.16280539 1.39333185 0.09921513 -0.11062708 0.48213884
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.14565586 2.93903300 1.28676856 -0.18832125 0.83941267
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.52953759 0.51051014 0.03305230 -0.15788834 0.00000000
|
||
2 -0.00412729 0.04777257 0.25268716 0.28166372 0.00000000
|
||
3 -0.42237907 -0.75242138 -2.02898359 -2.13923085 0.00000000
|
||
4 0.37299900 1.36137998 1.14803334 1.96269334 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.10475187
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.49869743
|
||
7 0.00042690 0.04514723 -0.05899343 0.13048584 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.38070840
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.81245732
|
||
10 0.00530637 -0.17240035 0.21519031 -0.47457351 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.19574955
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.93191460
|
||
13 0.01393049 0.07503194 -0.10103225 0.22603184 0.00000000
|
||
14 0.00504270 0.00741611 0.01814103 0.01493801 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00022251
|
||
17 0.00504270 0.00741611 0.01814103 0.01493801 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00105931
|
||
19 0.00495235 0.00799714 0.01644603 0.01743475 0.00000000
|
||
20 0.03903612 0.07908258 0.22027195 0.22462732 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178582
|
||
23 0.03903612 0.07908258 0.22027195 0.22462732 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00850183
|
||
25 0.04298127 0.07167277 0.23317832 0.20685605 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.15301629
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.32578269
|
||
28 0.00018748 0.03071054 -0.03436786 0.08586937 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.06843097
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.06814189
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.72847224
|
||
33 0.00018748 0.03071054 -0.03436786 0.08586937 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.32440648
|
||
35 -0.00065702 0.06643328 -0.08764776 0.18614152 0.00000000
|
||
36 0.52953745 -0.51051002 0.03305229 0.15788820 0.00000000
|
||
37 -0.00412729 -0.04777261 0.25268711 -0.28166392 0.00000000
|
||
38 -0.42237923 0.75242183 -2.02898284 2.13923191 0.00000000
|
||
39 0.37299933 -1.36138035 1.14803225 -1.96269370 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.10475190
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.49869755
|
||
42 -0.00042690 0.04514713 0.05899348 0.13048581 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.38070849
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.81245777
|
||
45 -0.00530635 -0.17240000 -0.21519051 -0.47457338 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.19574960
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.93191481
|
||
48 -0.01393045 0.07503178 0.10103229 0.22603185 0.00000000
|
||
49 0.00504270 -0.00741612 0.01814102 -0.01493802 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022251
|
||
52 0.00504270 -0.00741612 0.01814102 -0.01493802 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00105932
|
||
54 0.00495235 -0.00799714 0.01644602 -0.01743476 0.00000000
|
||
55 0.03903613 -0.07908263 0.22027187 -0.22462744 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00178582
|
||
58 0.03903613 -0.07908263 0.22027187 -0.22462744 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00850185
|
||
60 0.04298128 -0.07167283 0.23317825 -0.20685616 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.15301633
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.32578277
|
||
63 -0.00018748 0.03071048 0.03436789 0.08586935 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.06843098
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.06814191
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.72847241
|
||
68 -0.00018748 0.03071048 0.03436789 0.08586935 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.32440656
|
||
70 0.00065701 0.06643314 0.08764784 0.18614147 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.05549254 0.00000000 0.00000000 0.38666904
|
||
2 0.00000000 -0.09997222 0.00000000 0.00000000 -0.19962969
|
||
3 0.00000000 0.94094993 0.00000000 0.00000000 0.88868812
|
||
4 0.00000000 -0.34969970 0.00000000 0.00000000 0.88064349
|
||
5 -0.49869743 0.00000000 0.61181350 0.08120968 0.00000000
|
||
6 0.10475187 0.00000000 0.08120968 -0.61181350 0.00000000
|
||
7 0.00000000 -0.55383721 0.00000000 0.00000000 0.78196454
|
||
8 1.81245732 0.00000000 -2.23664757 -0.29688367 0.00000000
|
||
9 -0.38070840 0.00000000 -0.29688367 2.23664757 0.00000000
|
||
10 0.00000000 2.03333582 0.00000000 0.00000000 -2.88934087
|
||
11 -0.93191460 0.00000000 1.31901507 0.17508080 0.00000000
|
||
12 0.19574955 0.00000000 0.17508080 -1.31901507 0.00000000
|
||
13 0.00000000 -1.05736299 0.00000000 0.00000000 2.52115382
|
||
14 0.00000000 -0.00357602 0.00000000 0.00000000 0.01177828
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00105931 0.00000000 -0.00041584 -0.00005520 0.00000000
|
||
17 0.00000000 -0.00357602 0.00000000 0.00000000 0.01177828
|
||
18 0.00022251 0.00000000 -0.00005520 0.00041584 0.00000000
|
||
19 0.00000000 -0.00730754 0.00000000 0.00000000 -0.00542882
|
||
20 0.00000000 -0.09033541 0.00000000 0.00000000 -0.06881655
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00850183 0.00000000 0.00661340 0.00087784 0.00000000
|
||
23 0.00000000 -0.09033541 0.00000000 0.00000000 -0.06881655
|
||
24 -0.00178582 0.00000000 0.00087784 -0.00661340 0.00000000
|
||
25 0.00000000 -0.07191183 0.00000000 0.00000000 0.04244228
|
||
26 -0.72847224 0.00000000 0.88698810 0.11773526 0.00000000
|
||
27 0.06843097 0.00000000 0.05265281 -0.39667314 0.00000000
|
||
28 0.00000000 -0.35419533 0.00000000 0.00000000 0.49998909
|
||
29 -0.32578269 0.00000000 0.39667314 0.05265281 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.32440648 0.00000000 0.39982404 0.05307105 0.00000000
|
||
32 0.15301629 0.00000000 0.11773526 -0.88698810 0.00000000
|
||
33 0.00000000 -0.35419533 0.00000000 0.00000000 0.49998909
|
||
34 0.06814189 0.00000000 0.05307105 -0.39982404 0.00000000
|
||
35 0.00000000 -0.82078226 0.00000000 0.00000000 1.11171426
|
||
36 0.00000000 -0.05549273 0.00000000 0.00000000 -0.38666899
|
||
37 0.00000000 -0.09997219 0.00000000 0.00000000 0.19962975
|
||
38 0.00000000 0.94094979 0.00000000 0.00000000 -0.88868852
|
||
39 0.00000000 -0.34969989 0.00000000 0.00000000 -0.88064336
|
||
40 -0.49869755 0.00000000 -0.61181347 -0.08120968 0.00000000
|
||
41 0.10475190 0.00000000 -0.08120968 0.61181347 0.00000000
|
||
42 0.00000000 0.55383739 0.00000000 0.00000000 0.78196448
|
||
43 1.81245777 0.00000000 2.23664747 0.29688366 0.00000000
|
||
44 -0.38070849 0.00000000 0.29688366 -2.23664747 0.00000000
|
||
45 0.00000000 -2.03333650 0.00000000 0.00000000 -2.88934068
|
||
46 -0.93191481 0.00000000 -1.31901498 -0.17508078 0.00000000
|
||
47 0.19574960 0.00000000 -0.17508078 1.31901498 0.00000000
|
||
48 0.00000000 1.05736349 0.00000000 0.00000000 2.52115367
|
||
49 0.00000000 -0.00357602 0.00000000 0.00000000 -0.01177827
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00105932 0.00000000 -0.00041583 -0.00005520 0.00000000
|
||
52 0.00000000 -0.00357602 0.00000000 0.00000000 -0.01177827
|
||
53 -0.00022251 0.00000000 -0.00005520 0.00041583 0.00000000
|
||
54 0.00000000 -0.00730754 0.00000000 0.00000000 0.00542881
|
||
55 0.00000000 -0.09033541 0.00000000 0.00000000 0.06881658
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00850185 0.00000000 0.00661338 0.00087783 0.00000000
|
||
58 0.00000000 -0.09033541 0.00000000 0.00000000 0.06881658
|
||
59 0.00178582 0.00000000 0.00087783 -0.00661338 0.00000000
|
||
60 0.00000000 -0.07191183 0.00000000 0.00000000 -0.04244222
|
||
61 -0.72847241 0.00000000 -0.88698805 -0.11773525 0.00000000
|
||
62 0.06843098 0.00000000 -0.05265281 0.39667312 0.00000000
|
||
63 0.00000000 0.35419545 0.00000000 0.00000000 0.49998905
|
||
64 -0.32578277 0.00000000 -0.39667312 -0.05265281 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.32440656 0.00000000 -0.39982402 -0.05307104 0.00000000
|
||
67 0.15301633 0.00000000 -0.11773525 0.88698805 0.00000000
|
||
68 0.00000000 0.35419545 0.00000000 0.00000000 0.49998905
|
||
69 0.06814191 0.00000000 -0.05307104 0.39982402 0.00000000
|
||
70 0.00000000 0.82078251 0.00000000 0.00000000 1.11171418
|
||
11 12 13 14 15
|
||
1 2.06184871 -1.99971415 -0.31876485 0.00000000 0.00000000
|
||
2 0.93716061 -1.21575763 -0.12758612 0.00000000 0.00000000
|
||
3 -4.58264474 5.89601217 0.61289492 0.00000000 0.00000000
|
||
4 0.29686580 -0.67235223 -0.01910322 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.17153415 1.34501470
|
||
6 0.00000000 0.00000000 0.00000000 -1.34501470 0.17153415
|
||
7 -0.17668142 0.10534750 -1.39583603 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.64569882 -5.06298250
|
||
9 0.00000000 0.00000000 0.00000000 5.06298250 -0.64569882
|
||
10 0.69429097 -0.42179930 5.34431147 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.11892021 0.93246403
|
||
12 0.00000000 0.00000000 0.00000000 -0.93246403 0.11892021
|
||
13 -0.10310554 0.92972273 -1.10064865 0.00000000 0.00000000
|
||
14 0.04682527 -0.03425066 0.00894491 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00607403 0.04762702
|
||
17 0.04682527 -0.03425066 0.00894491 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.04762702 0.00607403
|
||
19 0.04104966 -0.05217308 -0.01147621 0.00000000 0.00000000
|
||
20 0.69336699 -0.82457446 -0.11326891 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.04667381 -0.36597354
|
||
23 0.69336699 -0.82457446 -0.11326891 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.36597354 -0.04667381
|
||
25 0.78486815 -0.67967618 0.09028325 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.25375534 1.98971842
|
||
27 0.00000000 0.00000000 0.00000000 -0.88982913 0.11348284
|
||
28 -0.10668723 0.05985395 -0.90288383 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.11348284 0.88982913
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.11200749 0.87826078
|
||
32 0.00000000 0.00000000 0.00000000 -1.98971842 0.25375534
|
||
33 -0.10668723 0.05985395 -0.90288383 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.87826078 0.11200749
|
||
35 -0.26384309 0.15172367 -2.10055057 0.00000000 0.00000000
|
||
36 2.06184663 1.99971634 -0.31876479 0.00000000 0.00000000
|
||
37 0.93715930 1.21575862 -0.12758611 0.00000000 0.00000000
|
||
38 -4.58263843 -5.89601704 0.61289495 0.00000000 0.00000000
|
||
39 0.29686505 0.67235252 -0.01910323 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.17153410 1.34501432
|
||
41 0.00000000 0.00000000 0.00000000 -1.34501432 0.17153410
|
||
42 0.17668125 0.10534769 1.39583604 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.64569863 -5.06298103
|
||
44 0.00000000 0.00000000 0.00000000 5.06298103 -0.64569863
|
||
45 -0.69429027 -0.42180000 -5.34431145 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.11892016 0.93246367
|
||
47 0.00000000 0.00000000 0.00000000 -0.93246367 0.11892016
|
||
48 0.10310441 0.92972284 1.10064858 0.00000000 0.00000000
|
||
49 0.04682523 0.03425071 0.00894491 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00607403 -0.04762702
|
||
52 0.04682523 0.03425071 0.00894491 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.04762702 -0.00607403
|
||
54 0.04104960 0.05217313 -0.01147622 0.00000000 0.00000000
|
||
55 0.69336616 0.82457524 -0.11326891 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.04667380 0.36597350
|
||
58 0.69336616 0.82457524 -0.11326891 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.36597350 0.04667380
|
||
60 0.78486748 0.67967706 0.09028319 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.25375527 1.98971787
|
||
62 0.00000000 0.00000000 0.00000000 -0.88982888 0.11348281
|
||
63 0.10668712 0.05985406 0.90288383 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.11348281 0.88982888
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.11200746 0.87826054
|
||
67 0.00000000 0.00000000 0.00000000 -1.98971787 0.25375527
|
||
68 0.10668712 0.05985406 0.90288383 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.87826054 0.11200746
|
||
70 0.26384284 0.15172394 2.10055058 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.04315045 -1.66084103 -0.06085371 0.87032664 0.00000000
|
||
6 1.66084103 0.04315045 0.87032664 0.06085371 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.16366720 6.29947511 0.23002603 -3.28982025 0.00000000
|
||
9 -6.29947511 -0.16366720 -3.28982025 -0.23002603 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.03470906 -1.33593594 -0.03411997 0.48798199 0.00000000
|
||
12 1.33593594 0.03470906 0.48798199 0.03411997 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09264591
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00025177
|
||
16 0.00003087 -0.00118824 0.00545425 -0.07800633 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09264591
|
||
18 0.00118824 0.00003087 -0.07800633 -0.00545425 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.64203847
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00174476
|
||
22 0.00028714 -0.01105171 -0.03969175 0.56766926 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.64203847
|
||
24 0.01105171 0.00028714 0.56766926 0.03969175 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.06332582 -2.43738152 -0.09021837 1.29029840 0.00000000
|
||
27 1.09003015 0.02832017 0.57703899 0.04034688 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.01047583
|
||
29 0.02832017 -1.09003015 -0.04034688 0.57703899 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002847
|
||
31 0.02859852 -1.10074380 -0.04032993 0.57679658 0.00000000
|
||
32 2.43738152 0.06332582 1.29029840 0.09021837 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.01047583
|
||
34 1.10074380 0.02859852 0.57679658 0.04032993 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.04315046 1.66084144 -0.06085372 0.87032673 0.00000000
|
||
41 -1.66084144 -0.04315046 0.87032673 0.06085372 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.16366723 -6.29947657 0.23002605 -3.28982055 0.00000000
|
||
44 6.29947657 0.16366723 -3.28982055 -0.23002605 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -0.03470907 1.33593617 -0.03411997 0.48798205 0.00000000
|
||
47 -1.33593617 -0.03470907 0.48798205 0.03411997 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.09264591
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00025177
|
||
51 0.00003087 -0.00118825 -0.00545425 0.07800634 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.09264591
|
||
53 0.00118825 0.00003087 0.07800634 0.00545425 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.64203840
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00174476
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|
||
52 -0.01761991 0.00000000 0.00000000 0.44619863 -0.55017389
|
||
53 0.00000000 0.88656770 -0.13114268 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 -0.85915110 0.67059100
|
||
55 -0.00909220 0.00000000 0.00000000 -0.42458829 0.84863347
|
||
56 -0.45006417 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.09677867 -0.65425565 0.00000000 0.00000000
|
||
58 0.00909220 0.00000000 0.00000000 -0.42458829 0.84863347
|
||
59 0.00000000 -0.65425565 0.09677867 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.31864699 -1.17281325
|
||
61 0.00000000 -0.03258100 -0.22025829 0.00000000 0.00000000
|
||
62 0.00000000 -0.09850250 0.01457067 0.00000000 0.00000000
|
||
63 0.00104990 0.00000000 0.00000000 -0.32383428 -1.43493654
|
||
64 0.00000000 -0.01457067 -0.09850250 0.00000000 0.00000000
|
||
65 0.05197021 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.03557494 0.24049834 0.00000000 0.00000000
|
||
67 0.00000000 -0.22025829 0.03258100 0.00000000 0.00000000
|
||
68 -0.00104990 0.00000000 0.00000000 -0.32383428 -1.43493654
|
||
69 0.00000000 0.24049834 -0.03557494 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 -0.94371277 -1.91204801
|
||
61 62 63 64 65
|
||
1 7.56398540 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.59955046 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -5.09134947 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.00736574 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.12273693 -0.91509599 0.06177385 -1.07962188
|
||
6 0.00000000 0.91509599 -0.12273693 1.07962188 0.06177385
|
||
7 0.69221852 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.83239236 6.20611035 -0.38850048 6.78982489
|
||
9 0.00000000 -6.20611035 0.83239236 -6.78982489 -0.38850048
|
||
10 -4.38383891 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.05803606 -0.43270240 0.03204134 -0.55998669
|
||
12 0.00000000 0.43270240 -0.05803606 0.55998669 0.03204134
|
||
13 0.32303044 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.37355019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00334240 -0.02492013 -0.00069564 0.01215763
|
||
17 -0.37355019 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.02492013 -0.00334240 -0.01215763 -0.00069564
|
||
19 -0.22154570 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.54827637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00007725 0.00057599 -0.00070250 0.01227753
|
||
23 0.54827637 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00057599 0.00007725 -0.01227753 -0.00070250
|
||
25 0.44882825 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.46792925 -3.48876405 0.21639391 -3.78191747
|
||
27 0.00000000 1.56022272 -0.20926432 1.69132491 0.09677430
|
||
28 1.15397278 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -0.20926432 -1.56022272 0.09677430 -1.69132491
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.21272117 -1.58599614 0.09356502 -1.63523626
|
||
32 0.00000000 3.48876405 -0.46792925 3.78191747 0.21639391
|
||
33 1.15397278 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 1.58599614 -0.21272117 1.63523626 0.09356502
|
||
35 2.39882457 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 7.56398405 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.59955009 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -5.09134905 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.00736539 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.12273606 -0.91508956 -0.06177416 1.07962731
|
||
41 0.00000000 0.91508956 -0.12273606 -1.07962731 -0.06177416
|
||
42 -0.69221920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.83238697 6.20607013 0.38850260 -6.78986191
|
||
44 0.00000000 -6.20607013 0.83238697 6.78986191 0.38850260
|
||
45 4.38384105 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.05803561 -0.43269908 -0.03204149 0.55998927
|
||
47 0.00000000 0.43269908 -0.05803561 -0.55998927 -0.03204149
|
||
48 -0.32303008 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.37355026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00334241 0.02492019 -0.00069563 0.01215750
|
||
52 -0.37355026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.02492019 0.00334241 -0.01215750 -0.00069563
|
||
54 -0.22154525 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.54827649 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00007724 -0.00057591 -0.00070250 0.01227753
|
||
58 0.54827649 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00057591 -0.00007724 -0.01227753 -0.00070250
|
||
60 0.44882736 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -0.46792624 -3.48874166 -0.21639510 3.78193829
|
||
62 0.00000000 1.56021270 -0.20926298 -1.69133422 -0.09677483
|
||
63 -1.15397338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -0.20926298 -1.56021270 -0.09677483 1.69133422
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.21271987 -1.58598647 -0.09356556 1.63524572
|
||
67 0.00000000 3.48874166 -0.46792624 -3.78193829 -0.21639510
|
||
68 -1.15397338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 1.58598647 -0.21271987 -1.63524572 -0.09356556
|
||
70 -2.39882514 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -5.39111995 6.66761496 6.57729677 -54.69629183 -55.99626407
|
||
2 1.00554248 -1.48180038 -1.56703496 26.47885035 26.96957800
|
||
3 3.58030912 -4.19898876 -3.84793275 32.06536912 33.51160288
|
||
4 1.55556269 -1.81952482 -1.57855530 15.48571119 15.52599204
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.85634354 -0.88247282 -0.36656901 0.10613428 0.61434464
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.71286554 5.18765635 -0.76531599 -0.34443006 -2.20222944
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.57283845 -0.35901782 0.75466747 -0.01833762 0.24899411
|
||
14 0.27876866 -0.18363708 -0.12331988 -3.53973195 -3.59522820
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.27876866 -0.18363708 -0.12331988 -3.53973195 -3.59522820
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.45754269 -0.54984930 -0.69932447 -3.46896057 -3.56470007
|
||
20 -0.26834797 0.33424318 0.18583179 -3.29347297 -3.42174122
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.26834797 0.33424318 0.18583179 -3.29347297 -3.42174122
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.06285598 0.47837417 1.45861728 -3.24942924 -3.82020617
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.12797607 -1.35183739 0.08177178 0.11074932 0.48233682
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 2.12797607 -1.35183739 0.08177178 0.11074932 0.48233682
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 4.10951520 -2.85295288 1.23884685 0.18855954 0.83978216
|
||
36 5.39107958 6.66764773 -6.57730007 -54.69628329 55.99627242
|
||
37 -1.00553347 -1.48180640 1.56703567 26.47884623 -26.96958204
|
||
38 -3.58028372 -4.19901066 3.84793490 32.06536400 -33.51160778
|
||
39 -1.55555168 -1.81953431 1.57855619 15.48570882 -15.52599440
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.85633797 0.88248407 -0.36656897 -0.10613419 0.61434466
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.71283284 -5.18770976 -0.76531646 0.34442976 -2.20222951
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.57283619 0.35902152 0.75466751 0.01833766 0.24899411
|
||
49 -0.27876761 -0.18363884 0.12332000 -3.53973140 3.59522874
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.27876761 -0.18363884 0.12332000 -3.53973140 3.59522874
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.45753927 -0.54985199 0.69932466 -3.46896003 3.56470060
|
||
55 0.26834597 0.33424487 -0.18583199 -3.29347244 3.42174172
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.26834597 0.33424487 -0.18583199 -3.29347244 3.42174172
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.06285304 0.47838039 -1.45861749 -3.24942866 3.82020667
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 2.12796755 1.35185041 0.08177190 -0.11074925 0.48233684
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.10949722 2.85297827 1.23884712 -0.18855942 0.83978220
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.61236466
|
||
2 -0.39681973
|
||
3 0.22272284
|
||
4 0.26695659
|
||
5 0.39684203
|
||
6 0.39684203
|
||
7 0.53379349
|
||
8 0.60736947
|
||
9 0.60736947
|
||
10 0.90509901
|
||
11 1.11924997
|
||
12 1.17618916
|
||
13 1.60677648
|
||
14 1.71746473
|
||
15 1.71746473
|
||
16 1.90290060
|
||
17 1.90290060
|
||
18 1.92296496
|
||
19 1.92296496
|
||
20 1.95157486
|
||
21 1.95157486
|
||
22 2.17866792
|
||
23 2.17866792
|
||
24 2.22552120
|
||
25 2.47937845
|
||
26 2.65353226
|
||
27 2.65353226
|
||
28 3.02452942
|
||
29 3.07392678
|
||
30 3.57645653
|
||
31 4.38411154
|
||
32 4.38411154
|
||
33 4.50563583
|
||
34 4.50563583
|
||
35 4.57770182
|
||
36 4.80848962
|
||
37 5.69557078
|
||
38 5.69557078
|
||
39 5.84831919
|
||
40 5.87253854
|
||
41 5.87253854
|
||
42 6.02816495
|
||
43 6.02816495
|
||
44 6.06973258
|
||
45 6.06973258
|
||
46 6.24427166
|
||
47 6.24427166
|
||
48 6.82861648
|
||
49 6.82861648
|
||
50 7.82091883
|
||
51 8.06860288
|
||
52 8.06860288
|
||
53 8.14367685
|
||
54 8.14367685
|
||
55 8.19434595
|
||
56 8.19434595
|
||
57 8.56699691
|
||
58 8.56699691
|
||
59 8.70267514
|
||
60 9.21934184
|
||
61 9.57988456
|
||
62 9.69960497
|
||
63 9.69960497
|
||
64 9.73163695
|
||
65 9.73163695
|
||
66 9.88021280
|
||
67 9.90914994
|
||
68 10.15097349
|
||
69 22.60207223
|
||
70 23.44903170
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.00002209
|
||
2 0.12832067
|
||
3 0.30646071
|
||
4 0.40879925
|
||
5 0.46923002
|
||
6 0.46923002
|
||
7 0.63075310
|
||
8 0.67313890
|
||
9 0.67313890
|
||
10 0.96667961
|
||
11 1.21272636
|
||
12 1.26081592
|
||
13 1.69247883
|
||
14 1.77927557
|
||
15 1.77927557
|
||
16 1.97616098
|
||
17 1.97616098
|
||
18 1.98427655
|
||
19 1.98427655
|
||
20 1.99818341
|
||
21 1.99818341
|
||
22 2.22440258
|
||
23 2.22440258
|
||
24 2.30153664
|
||
25 2.53123891
|
||
26 2.69673958
|
||
27 2.69673958
|
||
28 3.10562600
|
||
29 3.14028734
|
||
30 3.63093716
|
||
31 4.43681455
|
||
32 4.43681455
|
||
33 4.55451651
|
||
34 4.55451651
|
||
35 4.62698329
|
||
36 4.85080634
|
||
37 5.73095360
|
||
38 5.73095360
|
||
39 5.88645243
|
||
40 5.90706309
|
||
41 5.90706309
|
||
42 6.06122724
|
||
43 6.06122724
|
||
44 6.10261209
|
||
45 6.10261209
|
||
46 6.27694906
|
||
47 6.27694906
|
||
48 6.86216560
|
||
49 6.86216560
|
||
50 7.86059250
|
||
51 8.11533954
|
||
52 8.11533954
|
||
53 8.19036644
|
||
54 8.19036644
|
||
55 8.24022645
|
||
56 8.24022645
|
||
57 8.60965992
|
||
58 8.60965992
|
||
59 8.74714382
|
||
60 9.26276723
|
||
61 9.63769430
|
||
62 9.74517798
|
||
63 9.74517798
|
||
64 9.77671008
|
||
65 9.77671008
|
||
66 9.92917575
|
||
67 9.96063784
|
||
68 10.19917389
|
||
69 22.61545631
|
||
70 23.46250239
|
||
|
||
Total CPU time for UHF = 1.383 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.001 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 | 0.632744 | 17.217837 |
|
||
| 2 | 0.690622 | 18.792790 |
|
||
| 3 | 0.815501 | 22.190903 |
|
||
| 4 | 0.815501 | 22.190903 |
|
||
| 5 | 0.862623 | 23.473162 |
|
||
| 6 | 0.899339 | 24.472250 |
|
||
| 7 | 0.982167 | 26.726132 |
|
||
| 8 | 1.010599 | 27.499795 |
|
||
| 9 | 1.010599 | 27.499795 |
|
||
| 10 | 1.087513 | 29.592745 |
|
||
| 11 | 1.087513 | 29.592745 |
|
||
| 12 | 1.182408 | 32.174953 |
|
||
| 13 | 1.244895 | 33.875320 |
|
||
| 14 | 1.244895 | 33.875320 |
|
||
| 15 | 1.342604 | 36.534107 |
|
||
| 16 | 1.529152 | 41.610345 |
|
||
| 17 | 1.559638 | 42.439907 |
|
||
| 18 | 1.601464 | 43.578053 |
|
||
| 19 | 1.780162 | 48.440665 |
|
||
| 20 | 1.821774 | 49.572997 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -16.663291 -0.000601| 0.301907 -1.084488| 0.951846 0.975081| -16.375923 -1.058064|
|
||
| 2| -10.798015 3.491783| -0.022100 -0.645252| 0.965197 0.984662| -10.819345 2.856428|
|
||
| 3| 6.060597 8.339221| -0.161722 -0.874662| 0.994162 0.972598| 5.899819 7.488527|
|
||
| 4| 7.264259 11.123994| -0.146753 -1.313674| 0.994034 0.957141| 7.118381 9.866624|
|
||
| 5| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611|
|
||
| 6| 10.798622 12.768399| -0.405407 -0.715133| 0.986748 0.975746| 10.398587 12.070611|
|
||
| 7| 14.525261 17.163666| -0.476839 -0.857154| 0.985209 0.964171| 14.055475 16.337223|
|
||
| 8| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316|
|
||
| 9| 16.527365 18.317042| -0.381534 -0.732851| 0.987190 0.953436| 16.150718 17.618316|
|
||
| 10| 24.628999 26.304692| -0.585171 -0.916226| 0.933807 0.613352| 24.082561 25.742723|
|
||
| 11| 30.456343 32.999965| -0.792918 -0.995900| 0.685216 0.616167| 29.913023 32.386324|
|
||
| 12| 32.005737 34.308549| -1.014225 -3.978265| 0.541186 0.105768| 31.456853 33.887776|
|
||
| 13| 43.722615 46.054695| -0.541006 -0.158081| 0.719419 0.252123| 43.333405 46.014839|
|
||
| 14| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536|
|
||
| 15| 46.734596 48.416554| -1.659726 -1.527336| 0.259804 0.286131| 46.303392 47.979536|
|
||
| 16| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357|
|
||
| 17| 51.780563 53.774079| -1.352724 -1.622233| 0.736127 0.720441| 50.784786 52.605357|
|
||
| 18| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583|
|
||
| 19| 52.326542 53.994915| -0.463770 -0.587653| 0.901558 0.890546| 51.908426 53.471583|
|
||
| 20| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719|
|
||
| 21| 53.105057 54.373340| -0.314052 -0.360981| 0.870766 0.835561| 52.831591 54.071719|
|
||
| 22| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541|
|
||
| 23| 59.284574 60.529077| -0.724534 -0.869946| 0.943032 0.925962| 58.601316 59.723541|
|
||
| 24| 60.559516 62.628002| -1.672536 -2.413013| 0.492912 0.213727| 59.735103 62.112275|
|
||
| 25| 67.467324 68.878519| 0.043867 -1.353391| 0.204751 0.356200| 67.476306 68.396442|
|
||
| 26| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366|
|
||
| 27| 72.206291 73.382022| -1.672570 -0.585932| 0.399956 0.221281| 71.537336 73.252366|
|
||
| 28| 82.301638 84.508388| 3.096653 1.909548| 0.111180 0.198358| 82.645925 84.887161|
|
||
| 29| 83.645808 85.451571| 1.073522 1.119451| 0.449375 0.416829| 84.128222 85.918191|
|
||
| 30| 97.320339 98.802833| 8.051795 -5.402187| 0.030051 0.053006| 97.562304 98.516483|
|
||
| 31| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835|
|
||
| 32| 119.297752 120.731873| -0.780433 -0.708230| 0.536648 0.488596| 118.878933 120.385835|
|
||
| 33| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654|
|
||
| 34| 122.604596 123.934707| -0.836610 -0.912062| 0.890356 0.895831| 121.859714 123.117654|
|
||
| 35| 124.565611 125.906628| -0.225403 -0.134181| 0.467258 0.230612| 124.460290 125.875685|
|
||
| 36| 130.845667 131.997164| -0.899332 -0.921850| 0.844711 0.770770| 130.085992 131.286630|
|
||
| 37| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611|
|
||
| 38| 154.984375 155.947191| -0.457667 0.011533| 0.458872 0.556689| 154.774365 155.953611|
|
||
| 39| 159.140871 160.178529| -0.437502 -0.403369| 0.881549 0.861206| 158.755192 159.831146|
|
||
| 40| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800|
|
||
| 41| 159.799913 160.739374| -0.740740 -0.746317| 0.881919 0.915930| 159.146640 160.055800|
|
||
| 42| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079|
|
||
| 43| 164.034723 164.934394| -0.817777 -0.858627| 0.957751 0.955380| 163.251497 164.114079|
|
||
| 44| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669|
|
||
| 45| 165.165836 166.060533| -0.854431 -0.898158| 0.955726 0.952911| 164.349235 165.204669|
|
||
| 46| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067|
|
||
| 47| 169.915286 170.804484| -0.766814 -0.973871| 0.786405 0.334147| 169.312260 170.479067|
|
||
| 48| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693|
|
||
| 49| 185.816119 186.729037| 0.069615 0.305241| 0.692790 0.565640| 185.864347 186.901693|
|
||
| 50| 212.818041 213.897617| -2.539801 -2.198420| 0.129804 0.197140| 212.488365 213.464221|
|
||
| 51| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525|
|
||
| 52| 219.557868 220.829637| -2.420347 -2.202021| 0.245264 0.321120| 218.964243 220.122525|
|
||
| 53| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804|
|
||
| 54| 221.600734 222.871223| -2.917102 -3.072960| 0.483039 0.433920| 220.191660 221.537804|
|
||
| 55| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620|
|
||
| 56| 222.979511 224.227983| -1.818495 -2.011957| 0.621824 0.656258| 221.848727 222.907620|
|
||
| 57| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483|
|
||
| 58| 233.119860 234.280779| -1.059495 -2.154418| 0.119376 0.233611| 232.993381 233.777483|
|
||
| 59| 236.811853 238.021907| -3.427504 -3.942953| 0.232822 0.153980| 236.013854 237.414771|
|
||
| 60| 250.871070 252.052735| -2.556412 -0.344636| 0.316598 0.143366| 250.061716 252.003326|
|
||
| 61| 260.681937 262.255020| -2.352117 -2.877361| 0.716300 0.312361| 258.997116 261.356244|
|
||
| 62| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857|
|
||
| 63| 263.939695 265.179800| -1.600574 -1.703730| 0.579909 0.619783| 263.011508 264.123857|
|
||
| 64| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837|
|
||
| 65| 264.811330 266.037832| -1.871245 -1.950396| 0.672169 0.613206| 263.553536 264.841837|
|
||
| 66| 268.854284 270.186634| -2.272248 -2.591863| 0.671305 0.363711| 267.328913 269.243945|
|
||
| 67| 269.641704 271.042761| -1.843771 -2.011184| 0.746156 0.754468| 268.265964 269.525387|
|
||
| 68| 276.222058 277.533658| -3.259244 -3.284298| 0.568665 0.594115| 274.368639 275.582408|
|
||
| 69| 615.033712 615.397912| -0.927940 -0.930967| 0.969322 0.969108| 614.134240 614.495704|
|
||
| 70| 638.080653 638.447210| -2.979341 -2.978226| 0.483785 0.483593| 636.639292 637.006960|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.058064 eV
|
||
UG0W0 HOMO-LUMO gap : -1.058064 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.997007 au
|
||
RPA@UG0W0 correlation energy: -0.030033 au
|
||
GM@UG0W0 total energy : -1.024227 au
|
||
GM@UG0W0 correlation energy: -0.057253 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.067154 | -1.827359 |
|
||
| 2 | 0.025656 | 0.698139 |
|
||
| 3 | 0.257403 | 7.004294 |
|
||
| 4 | 0.350223 | 9.530049 |
|
||
| 5 | 0.393878 | 10.717959 |
|
||
| 6 | 0.428955 | 11.672472 |
|
||
| 7 | 0.484336 | 13.179449 |
|
||
| 8 | 0.484336 | 13.179449 |
|
||
| 9 | 0.596802 | 16.239823 |
|
||
| 10 | 0.614432 | 16.719558 |
|
||
| 11 | 0.614432 | 16.719558 |
|
||
| 12 | 0.643394 | 17.507656 |
|
||
| 13 | 0.669302 | 18.212634 |
|
||
| 14 | 0.776045 | 21.117249 |
|
||
| 15 | 0.776045 | 21.117249 |
|
||
| 16 | 0.824190 | 22.427351 |
|
||
| 17 | 0.922699 | 25.107911 |
|
||
| 18 | 0.922699 | 25.107911 |
|
||
| 19 | 1.034822 | 28.158937 |
|
||
| 20 | 1.182036 | 32.164825 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -1.827359 eV f = 0.0000 <S**2> = 0.0150
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.223883
|
||
1A -> 4B = 0.183433
|
||
2A -> 1B = -0.919103
|
||
2A -> 3B = 0.254988
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.698139 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.676874
|
||
1A -> 3B = -0.230379
|
||
2A -> 2B = 0.589325
|
||
2A -> 4B = -0.363460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 7.004294 eV f = 0.0000 <S**2> = 0.1617
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.633850
|
||
1A -> 3B = -0.172426
|
||
1A -> 7B = -0.105003
|
||
2A -> 2B = -0.740957
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.530049 eV f = 0.0000 <S**2> = 0.6564
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.460413
|
||
1A -> 4B = 0.346725
|
||
2A -> 1B = 0.389005
|
||
2A -> 3B = 0.703769
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.717959 eV f = 0.0000 <S**2> = 0.4601
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.749728
|
||
1A -> 4B = -0.133858
|
||
2A -> 3B = 0.605031
|
||
2A -> 7B = 0.223028
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.672472 eV f = 0.0000 <S**2> = 0.9198
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.319085
|
||
1A -> 3B = -0.313391
|
||
2A -> 2B = -0.291645
|
||
2A -> 4B = -0.834871
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 13.179449 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.170698
|
||
2A -> 5B = -0.658421
|
||
2A -> 6B = 0.727280
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 13.179449 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.170698
|
||
2A -> 5B = 0.727280
|
||
2A -> 6B = 0.658421
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.239823 eV f = 0.0000 <S**2> = 0.9649
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.192604
|
||
1A -> 3B = 0.888032
|
||
1A -> 7B = 0.120896
|
||
2A -> 2B = -0.104477
|
||
2A -> 4B = -0.376466
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.719558 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.264116
|
||
1A -> 6B = 0.717049
|
||
2A -> 8B = -0.640596
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.719558 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.717049
|
||
1A -> 6B = -0.264116
|
||
2A -> 9B = 0.640596
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.507656 eV f = 0.0000 <S**2> = 0.9934
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.374517
|
||
1A -> 4B = -0.413833
|
||
2A -> 7B = 0.818553
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.212634 eV f = 0.0000 <S**2> = 0.8887
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.187617
|
||
1A -> 4B = 0.793136
|
||
1A -> 10B = -0.135972
|
||
2A -> 3B = -0.245526
|
||
2A -> 7B = 0.499389
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.117249 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.634413
|
||
2A -> 8B = -0.752139
|
||
2A -> 9B = -0.140765
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.117249 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.634413
|
||
2A -> 8B = 0.140765
|
||
2A -> 9B = -0.752139
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.427351 eV f = 0.0000 <S**2> = 0.9686
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.127399
|
||
1A -> 7B = -0.912769
|
||
2A -> 10B = 0.364231
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.107911 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.951725
|
||
1A -> 9B = -0.232139
|
||
2A -> 6B = -0.186767
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.107911 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.232139
|
||
1A -> 9B = -0.951725
|
||
2A -> 5B = -0.186767
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.158937 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.358822
|
||
1A -> 11B = 0.104837
|
||
2A -> 10B = 0.917667
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.164825 eV f = 0.0000 <S**2> = 0.9971
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.144754
|
||
1A -> 10B = -0.546285
|
||
1A -> 12B = 0.244058
|
||
2A -> 11B = -0.778385
|
||
|
||
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 = -0.9669738506
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.506 seconds
|
||
|
||
Total CPU time for QuAcK = 17.970 seconds
|
||
|