2686 lines
195 KiB
Plaintext
2686 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000138 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.294648 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 6.1416099077
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------------------
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Nuclear repulsion energy = 0.1628237571
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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
|
||
Exponents Contraction
|
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0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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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
|
||
|
||
Total CPU time for reading integrals = 0.960 seconds
|
||
|
||
|
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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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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
|
||
| 1 | -0.9918901479 | -0.6232407503 | 1.000000 |
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||
| 2 | -0.9987140208 | -0.6255408234 | 0.014951 |
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||
| 3 | -0.9994848193 | -0.6258568548 | 0.006101 |
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||
| 4 | -0.9995900633 | -0.6259504627 | 0.002448 |
|
||
| 5 | -0.9996054996 | -0.6259867525 | 0.000974 |
|
||
| 6 | -0.9996078224 | -0.6260013692 | 0.000386 |
|
||
| 7 | -0.9996081757 | -0.6260072399 | 0.000153 |
|
||
| 8 | -0.9996082297 | -0.6260095838 | 0.000061 |
|
||
| 9 | -0.9996082380 | -0.6260105157 | 0.000024 |
|
||
| 10 | -0.9996082393 | -0.6260108852 | 0.000010 |
|
||
| 11 | -0.9996082395 | -0.6260110314 | 0.000004 |
|
||
| 12 | -0.9996082395 | -0.6260110893 | 0.000002 |
|
||
| 13 | -0.9996082395 | -0.6260111121 | 0.000001 |
|
||
| 14 | -0.9996082395 | -0.6260111212 | 0.000000 |
|
||
| 15 | -0.9996082395 | -0.6260111247 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3248009043 au
|
||
One-electron a energy: -1.3248009043 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0023714883 au
|
||
Kinetic a energy: 1.0023714883 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3271723926 au
|
||
Potential a energy: -2.3271723926 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1623689077 au
|
||
Two-electron aa energy: 0.1623689077 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7883800324 au
|
||
Hartree aa energy: 0.7883800324 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6260111247 au
|
||
Exchange a energy: -0.6260111247 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1624319966 au
|
||
Nuclear repulsion: 0.1628237571 au
|
||
UHF energy: -0.9996082395 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.372512 eV
|
||
UHF LUMO a energy: 6.290568 eV
|
||
UHF HOMOa-LUMOa gap: 19.663080 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.803567 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 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.70443441 -0.72604960 -0.00029671 0.08088192 -0.11469847
|
||
2 -0.00357770 0.00332923 -0.14677276 0.19024667 -0.04579865
|
||
3 -0.00591554 0.00467986 1.67987657 -1.94540016 0.53767807
|
||
4 -0.00547178 -0.00183458 -1.25225043 1.59962444 -0.29040143
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00044399 0.00032598 -0.02546610 -0.04396705 0.55768744
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00120508 -0.00074840 0.08886403 0.15463050 -2.01785198
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00126580 0.00129280 -0.06948569 -0.10995228 1.06355134
|
||
14 0.00050805 -0.00050498 -0.01590996 0.01726618 -0.00482108
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00050805 -0.00050498 -0.01590996 0.01726618 -0.00482108
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00048454 -0.00052061 -0.01662744 0.01615882 -0.00899615
|
||
20 0.00053836 -0.00076568 -0.18015425 0.20118892 -0.07208159
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00053836 -0.00076568 -0.18015425 0.20118892 -0.07208159
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00076676 -0.00055642 -0.17851963 0.20403009 -0.05420726
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00024785 0.00016572 -0.01628648 -0.02837653 0.36382632
|
||
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 0.00024785 0.00016572 -0.01628648 -0.02837653 0.36382632
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00060177 0.00041378 -0.03598096 -0.06278226 0.81509775
|
||
36 0.70443346 0.72605072 -0.00029685 -0.08088194 -0.11469845
|
||
37 -0.00357767 -0.00332922 -0.14677268 -0.19024672 -0.04579879
|
||
38 -0.00591554 -0.00467978 1.67987578 1.94540069 0.53767928
|
||
39 -0.00547192 0.00183435 -1.25224979 -1.59962484 -0.29040233
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00044395 0.00032606 0.02546614 -0.04396682 -0.55768726
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00120495 -0.00074867 -0.08886416 0.15462965 2.01785134
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00126565 0.00129299 0.06948576 -0.10995183 -1.06355090
|
||
49 0.00050805 0.00050498 -0.01590995 -0.01726618 -0.00482108
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00050805 0.00050498 -0.01590995 -0.01726618 -0.00482108
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00048454 0.00052061 -0.01662743 -0.01615883 -0.00899616
|
||
55 0.00053836 0.00076567 -0.18015417 -0.20118898 -0.07208173
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00053836 0.00076567 -0.18015417 -0.20118898 -0.07208173
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00076677 0.00055642 -0.17851954 -0.20403015 -0.05420739
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00024783 0.00016577 0.01628650 -0.02837638 -0.36382621
|
||
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 -0.00024783 0.00016577 0.01628650 -0.02837638 -0.36382621
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00060171 0.00041389 0.03598101 -0.06278192 -0.81509749
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01061793
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.05138262
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.53921279
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.51814209
|
||
5 -0.26943733 0.45517797 -0.29310274 -0.41076198 0.00000000
|
||
6 -0.45517797 -0.26943733 -0.41076198 0.29310274 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.43787702
|
||
8 0.97297382 -1.64370785 1.05761777 1.48217369 0.00000000
|
||
9 1.64370785 0.97297382 1.48217369 -1.05761777 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.57441853
|
||
11 -0.54154381 0.91486511 -0.61245726 -0.85831391 0.00000000
|
||
12 -0.91486511 -0.54154381 -0.85831391 0.61245726 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.04776272
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221227
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00026318 -0.00044461 -0.00028986 -0.00040621 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00221227
|
||
18 0.00044461 0.00026318 -0.00040621 0.00028986 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00761280
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06093295
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00113103 0.00191071 0.00124024 0.00173811 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06093295
|
||
24 -0.00191071 -0.00113103 0.00173811 -0.00124024 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03580479
|
||
26 -0.39255342 0.66316598 -0.42602388 -0.59704121 0.00000000
|
||
27 -0.29657684 -0.17555523 -0.26700494 0.19052367 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270438
|
||
29 -0.17555523 0.29657684 -0.19052367 -0.26700494 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.17564129 0.29672223 -0.19042834 -0.26687134 0.00000000
|
||
32 -0.66316598 -0.39255342 -0.59704121 0.42602388 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270438
|
||
34 -0.29672223 -0.17564129 -0.26687134 0.19042834 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.63059468
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.01061790
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05138255
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.53921226
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.51814190
|
||
40 -0.26943630 0.45517623 0.29310401 0.41076376 0.00000000
|
||
41 -0.45517623 -0.26943630 0.41076376 -0.29310401 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.43787733
|
||
43 0.97297009 -1.64370155 -1.05762235 -1.48218011 0.00000000
|
||
44 1.64370155 0.97297009 -1.48218011 1.05762235 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.57441966
|
||
46 -0.54154163 0.91486144 0.61245979 0.85831745 0.00000000
|
||
47 -0.91486144 -0.54154163 0.85831745 -0.61245979 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.04776325
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00221226
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00026318 0.00044461 -0.00028985 -0.00040621 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00221226
|
||
53 -0.00044461 -0.00026318 -0.00040621 0.00028985 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00761279
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06093288
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00113103 -0.00191073 0.00124023 0.00173809 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06093288
|
||
59 0.00191073 0.00113103 0.00173809 -0.00124023 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03580474
|
||
61 -0.39255192 0.66316344 0.42602573 0.59704379 0.00000000
|
||
62 -0.29657571 -0.17555455 0.26700610 -0.19052450 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270458
|
||
64 -0.17555455 0.29657571 0.19052450 0.26700610 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.17564062 0.29672110 0.19042917 0.26687250 0.00000000
|
||
67 -0.66316344 -0.39255192 0.59704379 -0.42602573 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.28270458
|
||
69 -0.29672110 -0.17564062 0.26687250 -0.19042917 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.63059513
|
||
11 12 13 14 15
|
||
1 -2.11578281 2.01132314 -0.01092643 0.00000000 0.00000000
|
||
2 -0.91233650 0.96072407 0.05674964 0.00000000 0.00000000
|
||
3 4.88490771 -4.82893045 0.00331168 0.00000000 0.00000000
|
||
4 -0.44754606 0.65562154 -0.04035842 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.62126179 1.46531062
|
||
6 0.00000000 0.00000000 0.00000000 -1.46531062 -0.62126179
|
||
7 0.09450187 0.05097289 1.53328937 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 2.35722551 -5.55976184
|
||
9 0.00000000 0.00000000 0.00000000 5.55976184 2.35722551
|
||
10 -0.35045651 -0.18529528 -5.80941101 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.44471138 1.04889810
|
||
12 0.00000000 0.00000000 0.00000000 -1.04889810 -0.44471138
|
||
13 0.08473449 0.11708577 1.03808668 0.00000000 0.00000000
|
||
14 -0.04509404 0.04041574 0.00421529 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00128127 -0.00302202
|
||
17 -0.04509404 0.04041574 0.00421529 0.00000000 0.00000000
|
||
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28 0.01112339 0.00000000 0.00000000 -0.00001285 -0.00000121
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29 0.00000000 0.00123726 0.00162903 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000140 -0.00001484
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33 0.01112339 0.00000000 0.00000000 0.00001285 0.00000121
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45 0.07749328 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00300468 -0.00228207 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 -0.08098571 0.85928357
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51 0.00000000 -0.52332037 -0.68902777 0.00000000 0.00000000
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52 -0.42910031 0.00000000 0.00000000 -0.74416140 -0.07013568
|
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53 0.00000000 -0.68902777 0.52332037 0.00000000 0.00000000
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54 0.86873543 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.21868143 0.00000000 0.00000000 -0.36256046 -0.03417058
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56 0.00000000 0.00000000 0.00000000 0.03945678 -0.41864875
|
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57 0.00000000 0.25491412 0.33563171 0.00000000 0.00000000
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58 0.21868143 0.00000000 0.00000000 0.36256046 0.03417058
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59 0.00000000 0.33563171 -0.25491412 0.00000000 0.00000000
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60 -0.41364055 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00276727 0.00364351 0.00000000 0.00000000
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62 0.00000000 0.00162943 -0.00123756 0.00000000 0.00000000
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63 -0.01112391 0.00000000 0.00000000 0.00001279 0.00000120
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64 0.00000000 0.00123756 0.00162943 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000139 0.00001476
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66 0.00000000 0.00122984 0.00161927 0.00000000 0.00000000
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67 0.00000000 0.00364351 -0.00276727 0.00000000 0.00000000
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68 -0.01112391 0.00000000 0.00000000 -0.00001279 -0.00000120
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69 0.00000000 0.00161927 -0.00122984 0.00000000 0.00000000
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70 -0.02451725 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.01828267
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.00879456
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.08366309
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.04357168
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5 0.00000000 0.00000000 0.00313456 0.00634660 0.00000000
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6 0.00000000 0.00000000 0.00634660 -0.00313456 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.07500780
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8 0.00000000 0.00000000 -0.00686316 -0.01389599 0.00000000
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9 0.00000000 0.00000000 -0.01389599 0.00686316 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.17642616
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11 0.00000000 0.00000000 0.00176552 0.00357468 0.00000000
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12 0.00000000 0.00000000 0.00357468 -0.00176552 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.04727672
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14 -0.74737717 -0.01121021 0.00000000 0.00000000 0.43541176
|
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15 -0.01294443 0.86299682 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.38317353 -0.77582003 0.00000000
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17 0.74737717 0.01121021 0.00000000 0.00000000 0.43541176
|
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18 0.00000000 0.00000000 -0.77582003 0.38317353 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.86312921
|
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20 0.36413451 0.00546180 0.00000000 0.00000000 -0.20080433
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21 0.00630674 -0.42046631 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.18673111 0.37807866 0.00000000
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23 -0.36413451 -0.00546180 0.00000000 0.00000000 -0.20080433
|
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24 0.00000000 0.00000000 0.37807866 -0.18673111 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.43551866
|
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26 0.00000000 0.00000000 0.00223277 0.00452073 0.00000000
|
||
27 0.00000000 0.00000000 0.00202173 -0.00099852 0.00000000
|
||
28 0.00001427 0.00000021 0.00000000 0.00000000 0.02640855
|
||
29 0.00000000 0.00000000 0.00099852 0.00202173 0.00000000
|
||
30 0.00000025 -0.00001648 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.00102134 0.00206792 0.00000000
|
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32 0.00000000 0.00000000 0.00452073 -0.00223277 0.00000000
|
||
33 -0.00001427 -0.00000021 0.00000000 0.00000000 0.02640855
|
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34 0.00000000 0.00000000 0.00206792 -0.00102134 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.06076973
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01828066
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00879524
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.08366141
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.04357192
|
||
40 0.00000000 0.00000000 -0.00313389 -0.00634525 0.00000000
|
||
41 0.00000000 0.00000000 -0.00634525 0.00313389 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.07500710
|
||
43 0.00000000 0.00000000 0.00686174 0.01389313 0.00000000
|
||
44 0.00000000 0.00000000 0.01389313 -0.00686174 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.17642477
|
||
46 0.00000000 0.00000000 -0.00176513 -0.00357390 0.00000000
|
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47 0.00000000 0.00000000 -0.00357390 0.00176513 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.04727634
|
||
49 0.75130050 0.01126906 0.00000000 0.00000000 -0.43542053
|
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50 0.01301238 -0.86752709 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.38326280 -0.77600078 0.00000000
|
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52 -0.75130050 -0.01126906 0.00000000 0.00000000 -0.43542053
|
||
53 0.00000000 0.00000000 -0.77600078 0.38326280 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.86314698
|
||
55 -0.36604597 -0.00549047 0.00000000 0.00000000 0.20080880
|
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56 -0.00633985 0.42267348 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.18677459 0.37816670 0.00000000
|
||
58 0.36604597 0.00549047 0.00000000 0.00000000 0.20080880
|
||
59 0.00000000 0.00000000 0.37816670 -0.18677459 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.43552712
|
||
61 0.00000000 0.00000000 -0.00223232 -0.00451983 0.00000000
|
||
62 0.00000000 0.00000000 -0.00202133 0.00099833 0.00000000
|
||
63 0.00001435 0.00000022 0.00000000 0.00000000 0.02640837
|
||
64 0.00000000 0.00000000 -0.00099833 -0.00202133 0.00000000
|
||
65 0.00000025 -0.00001657 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00102115 -0.00206754 0.00000000
|
||
67 0.00000000 0.00000000 -0.00451983 0.00223232 0.00000000
|
||
68 -0.00001435 -0.00000022 0.00000000 0.00000000 0.02640837
|
||
69 0.00000000 0.00000000 -0.00206754 0.00102115 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06076934
|
||
61 62 63 64 65
|
||
1 -10.33213181 10.38066949 2.70306949 0.00000000 0.00000000
|
||
2 2.38865415 -2.29015178 -0.58769926 0.00000000 0.00000000
|
||
3 6.79011425 -6.92980936 -1.80518842 -0.00000000 0.00000000
|
||
4 2.75458413 -2.70218488 -0.72829407 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.30327458 0.90797311
|
||
6 0.00000000 0.00000000 0.00000000 0.90797311 -0.30327458
|
||
7 0.21365394 0.00589296 0.87982642 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -2.01829198 -6.04256005
|
||
9 0.00000000 0.00000000 0.00000000 -6.04256005 2.01829198
|
||
10 -1.54270419 -0.00565361 -5.99194287 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.14767130 0.44211280
|
||
12 0.00000000 0.00000000 0.00000000 0.44211280 -0.14767130
|
||
13 0.11013578 0.02008248 0.41418471 0.00000000 0.00000000
|
||
14 0.38861112 -0.42850354 -0.12163068 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00082582 0.00247242
|
||
17 0.38861112 -0.42850354 -0.12163068 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00247242 -0.00082582
|
||
19 0.39724965 -0.43233068 -0.10075399 0.00000000 0.00000000
|
||
20 -0.66511015 0.69027178 0.18965216 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00067103 -0.00200900
|
||
23 -0.66511015 0.69027178 0.18965216 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00200900 0.00067103
|
||
25 -0.66991582 0.69611927 0.17191765 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.13355793 3.39375667
|
||
27 0.00000000 0.00000000 0.00000000 1.51773412 -0.50694252
|
||
28 0.39416075 -0.00175756 1.51495641 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.50694252 1.51773412
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.50679569 1.51729454
|
||
32 0.00000000 0.00000000 0.00000000 3.39375667 -1.13355793
|
||
33 0.39416075 -0.00175756 1.51495641 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.51729454 -0.50679569
|
||
35 0.87866250 -0.00462168 3.38378262 0.00000000 0.00000000
|
||
36 -10.33207152 -10.38072091 2.70310262 0.00000000 0.00000000
|
||
37 2.38864086 2.29016380 -0.58770659 0.00000000 0.00000000
|
||
38 6.79007400 6.92984304 -1.80521030 0.00000000 0.00000000
|
||
39 2.75456842 2.70219857 -0.72830288 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.30327038 0.90796055
|
||
41 0.00000000 0.00000000 0.00000000 0.90796055 -0.30327038
|
||
42 -0.21365365 0.00588891 -0.87982371 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -2.01826454 -6.04247788
|
||
44 0.00000000 0.00000000 0.00000000 -6.04247788 2.01826454
|
||
45 1.54270232 -0.00562542 5.99192615 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.14766924 0.44210664
|
||
47 0.00000000 0.00000000 0.00000000 0.44210664 -0.14766924
|
||
48 -0.11013573 0.02008052 -0.41418336 0.00000000 0.00000000
|
||
49 0.38860862 0.42850541 -0.12163210 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00082583 -0.00247246
|
||
52 0.38860862 0.42850541 -0.12163210 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00247246 0.00082583
|
||
54 0.39724714 0.43233266 -0.10075531 0.00000000 0.00000000
|
||
55 -0.66510613 -0.69027503 0.18965436 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00067104 0.00200903
|
||
58 -0.66510613 -0.69027503 0.18965436 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00200903 -0.00067104
|
||
60 -0.66991178 -0.69612260 0.17191979 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 1.13354258 3.39371069
|
||
62 0.00000000 0.00000000 0.00000000 1.51771356 -0.50693565
|
||
63 -0.39416027 -0.00176471 -1.51495229 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.50693565 1.51771356
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.50678882 1.51727397
|
||
67 0.00000000 0.00000000 0.00000000 3.39371069 -1.13354258
|
||
68 -0.39416027 -0.00176471 -1.51495229 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.51727397 -0.50678882
|
||
70 -0.87866143 -0.00463765 -3.38377339 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.06465478 53.77916073 54.61108087
|
||
2 0.00000000 0.00000000 -0.00894044 -26.10438623 -26.41805064
|
||
3 0.00000000 0.00000000 0.13266962 -31.63319415 -32.31147318
|
||
4 0.00000000 0.00000000 -0.06041148 -15.17185396 -15.26121831
|
||
5 -0.08987116 0.98507175 0.00000000 0.00000000 0.00000000
|
||
6 -0.98507175 -0.08987116 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.13271710 0.04986902 0.01542757
|
||
8 0.58884204 -6.45425827 0.00000000 0.00000000 0.00000000
|
||
9 6.45425827 0.58884204 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 6.98041478 -0.18552263 -0.05900662
|
||
11 -0.04413655 0.48377774 0.00000000 0.00000000 0.00000000
|
||
12 -0.48377774 -0.04413655 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.58553099 0.00704099 0.04341291
|
||
14 0.00000000 0.00000000 -0.01012906 3.49471676 3.52924439
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00024450 -0.00267997 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01012906 3.49471676 3.52924439
|
||
18 0.00267997 0.00024450 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.02814189 3.49189358 3.52795034
|
||
20 0.00000000 0.00000000 -0.00257903 3.23381754 3.32310795
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00019926 0.00218411 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.00257903 3.23381754 3.32310795
|
||
24 -0.00218411 -0.00019926 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.03516872 3.23385996 3.33014728
|
||
26 -0.32951013 3.61173857 0.00000000 0.00000000 0.00000000
|
||
27 -1.61521859 -0.14736141 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.71807061 0.03894141 0.00994467
|
||
29 -0.14736141 1.61521859 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.14740480 1.61569416 0.00000000 0.00000000 0.00000000
|
||
32 -3.61173857 -0.32951013 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.71807061 0.03894141 0.00994467
|
||
34 -1.61569416 -0.14740480 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -3.84869333 0.08959954 0.02071936
|
||
36 0.00000000 0.00000000 0.06465840 53.77914005 -54.61110122
|
||
37 0.00000000 0.00000000 0.00893973 -26.10437623 26.41806052
|
||
38 0.00000000 0.00000000 -0.13267206 -31.63318191 32.31148514
|
||
39 0.00000000 0.00000000 0.06041050 -15.17184818 15.26122405
|
||
40 0.08987232 -0.98508446 0.00000000 0.00000000 0.00000000
|
||
41 0.98508446 0.08987232 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.13271923 -0.04986902 0.01542760
|
||
43 -0.58884976 6.45434291 0.00000000 0.00000000 0.00000000
|
||
44 -6.45434291 -0.58884976 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 6.98042940 0.18552263 -0.05900671
|
||
46 0.04413711 -0.48378393 0.00000000 0.00000000 0.00000000
|
||
47 0.48378393 0.04413711 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.58553200 -0.00704098 0.04341291
|
||
49 0.00000000 0.00000000 0.01012887 3.49471542 -3.52924571
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00024450 -0.00267993 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.01012887 3.49471542 -3.52924571
|
||
53 0.00267993 0.00024450 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.02814203 3.49189225 -3.52795166
|
||
55 0.00000000 0.00000000 0.00257930 3.23381628 -3.32310918
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00019926 0.00218408 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.00257930 3.23381628 -3.32310918
|
||
59 -0.00218408 -0.00019926 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.03516894 3.23385870 -3.33014851
|
||
61 0.32951447 -3.61178612 0.00000000 0.00000000 0.00000000
|
||
62 1.61523985 0.14736335 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.71807431 -0.03894142 0.00994469
|
||
64 0.14736335 -1.61523985 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.14740674 -1.61571541 0.00000000 0.00000000 0.00000000
|
||
67 3.61178612 0.32951447 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.71807431 -0.03894142 0.00994469
|
||
69 1.61571541 0.14740674 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -3.84870160 -0.08959955 0.02071940
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49389464 0.53983943 -0.05550806 -0.00728403 0.12907419
|
||
2 0.01060637 0.01683769 0.24034158 0.27526211 0.05586267
|
||
3 -0.52304783 -0.56757846 -2.02462209 -2.22832091 -0.57706169
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16 17 18 19 20
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63 -0.00001606 0.00000293 0.00000000 0.00000000 0.02669246
|
||
64 0.00000000 0.00000000 -0.00076976 -0.00215946 0.00000000
|
||
65 0.00000338 0.00001855 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00078780 -0.00221004 0.00000000
|
||
67 0.00000000 0.00000000 -0.00482870 0.00172125 0.00000000
|
||
68 0.00001606 -0.00000293 0.00000000 0.00000000 0.02669246
|
||
69 0.00000000 0.00000000 -0.00221004 0.00078780 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06138239
|
||
61 62 63 64 65
|
||
1 -9.99358124 10.36962585 -3.73653443 0.00000000 0.00000000
|
||
2 2.30965251 -2.28291907 0.82515988 0.00000000 0.00000000
|
||
3 6.55125036 -6.90738259 2.47894242 -0.00000000 0.00000000
|
||
4 2.66598117 -2.70246523 1.00462779 -0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.30424878 0.89422534
|
||
6 0.00000000 0.00000000 0.00000000 0.89422534 -0.30424878
|
||
7 0.29786941 0.00452068 -0.84192049 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -2.03982997 -5.99531630
|
||
9 0.00000000 0.00000000 0.00000000 -5.99531630 2.03982997
|
||
10 -2.13199470 0.00286028 5.76944533 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.14904946 0.43807506
|
||
12 0.00000000 0.00000000 0.00000000 0.43807506 -0.14904946
|
||
13 0.15064192 0.01919532 -0.39792281 0.00000000 0.00000000
|
||
14 0.37521637 -0.42957855 0.16085420 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00083254 0.00244694
|
||
17 0.37521637 -0.42957855 0.16085420 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00244694 -0.00083254
|
||
19 0.38577981 -0.43331280 0.14110361 0.00000000 0.00000000
|
||
20 -0.63594478 0.68321123 -0.25376813 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00067492 -0.00198367
|
||
23 -0.63594478 0.68321123 -0.25376813 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00198367 0.00067492
|
||
25 -0.64241832 0.68896210 -0.23676615 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.14635363 3.36927718
|
||
27 0.00000000 0.00000000 0.00000000 1.50678656 -0.51266493
|
||
28 0.54341387 -0.00383826 -1.45917459 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.51266493 1.50678656
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.51251788 1.50635437
|
||
32 0.00000000 0.00000000 0.00000000 3.36927718 -1.14635363
|
||
33 0.54341387 -0.00383826 -1.45917459 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 1.50635437 -0.51251788
|
||
35 1.21209127 -0.00925766 -3.25937987 0.00000000 0.00000000
|
||
36 -9.99351494 -10.36961732 -3.73673544 -0.00000000 0.00000000
|
||
37 2.30963792 2.28291786 0.82520416 0.00000000 0.00000000
|
||
38 6.55120621 6.90737639 2.47907604 0.00000000 0.00000000
|
||
39 2.66596386 2.70246281 1.00468040 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.30424392 0.89421108
|
||
41 0.00000000 0.00000000 0.00000000 0.89421108 -0.30424392
|
||
42 -0.29786884 0.00450245 0.84191747 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -2.03979799 -5.99522231
|
||
44 -0.00000000 0.00000000 -0.00000000 -5.99522231 2.03979799
|
||
45 2.13199114 0.00298589 -5.76942607 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.14904706 0.43806802
|
||
47 0.00000000 0.00000000 0.00000000 0.43806802 -0.14904706
|
||
48 -0.15064174 0.01918664 0.39792157 0.00000000 0.00000000
|
||
49 0.37521361 0.42957783 0.16086258 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00083255 -0.00244698
|
||
52 0.37521361 0.42957783 0.16086258 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00244698 0.00083255
|
||
54 0.38577705 0.43331253 0.14111194 0.00000000 0.00000000
|
||
55 -0.63594040 -0.68321036 -0.25378137 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00067493 0.00198371
|
||
58 -0.63594040 -0.68321036 -0.25378137 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00198371 -0.00067493
|
||
60 -0.64241392 -0.68896160 -0.23677940 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 1.14633572 3.36922456
|
||
62 0.00000000 0.00000000 0.00000000 1.50676303 -0.51265692
|
||
63 -0.54341298 -0.00387006 1.45916979 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.51265692 1.50676303
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.51250987 1.50633083
|
||
67 0.00000000 -0.00000000 0.00000000 3.36922456 -1.14633572
|
||
68 -0.54341298 -0.00387006 1.45916979 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 1.50633083 -0.51250987
|
||
70 -1.21208926 -0.00932868 3.25936910 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -0.00000000 0.00000000 0.07719073 53.78087929 54.61294569
|
||
2 0.00000000 0.00000000 0.00600725 -26.10457106 -26.41827600
|
||
3 0.00000000 0.00000000 -0.14019157 -31.63349205 -32.31186615
|
||
4 0.00000000 0.00000000 0.05651227 -15.17246799 -15.26188610
|
||
5 0.09145810 -0.97193545 0.00000000 0.00000000 0.00000000
|
||
6 0.97193545 0.09145810 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.11882708 0.04985114 0.01541229
|
||
8 -0.60356141 6.41411482 0.00000000 0.00000000 0.00000000
|
||
9 -6.41411482 -0.60356141 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -6.93859018 -0.18547705 -0.05894935
|
||
11 0.04517948 -0.48012739 0.00000000 0.00000000 0.00000000
|
||
12 0.48012739 0.04517948 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.58126588 0.00703321 0.04339602
|
||
14 0.00000000 0.00000000 0.00949980 3.49462535 3.52914555
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00024959 0.00265242 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00949980 3.49462535 3.52914555
|
||
18 -0.00265242 -0.00024959 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.02846191 3.49180351 3.52785052
|
||
20 0.00000000 0.00000000 0.00339454 3.23357466 3.32287668
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00020306 -0.00215792 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.00339454 3.23357466 3.32287668
|
||
24 0.00215792 0.00020306 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.03566899 3.23361071 3.32991773
|
||
26 0.33795355 -3.59147025 0.00000000 0.00000000 0.00000000
|
||
27 1.60615433 0.15113742 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.70882669 0.03893548 0.00993190
|
||
29 0.15113742 -1.60615433 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.15118149 -1.60662270 0.00000000 0.00000000 0.00000000
|
||
32 3.59147025 0.33795355 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.70882669 0.03893548 0.00993190
|
||
34 1.60662270 0.15118149 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.82793842 0.08957978 0.02069609
|
||
36 0.00000000 0.00000000 -0.07719593 53.78085788 -54.61296676
|
||
37 0.00000000 0.00000000 -0.00600619 -26.10456070 26.41828623
|
||
38 0.00000000 0.00000000 0.14019504 -31.63347938 32.31187854
|
||
39 0.00000000 0.00000000 -0.05651085 -15.17246201 15.26189204
|
||
40 -0.09145946 0.97194989 0.00000000 0.00000000 0.00000000
|
||
41 -0.97194989 -0.09145946 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.11882951 -0.04985114 0.01541231
|
||
43 0.60357053 -6.41421177 0.00000000 0.00000000 0.00000000
|
||
44 6.41421177 0.60357053 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -6.93860702 0.18547706 -0.05894944
|
||
46 -0.04518014 0.48013447 0.00000000 0.00000000 0.00000000
|
||
47 -0.48013447 -0.04518014 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.58126704 -0.00703319 0.04339602
|
||
49 0.00000000 0.00000000 -0.00949953 3.49462397 -3.52914692
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00024959 0.00265237 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00949953 3.49462397 -3.52914692
|
||
53 -0.00265237 -0.00024959 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.02846212 3.49180213 -3.52785189
|
||
55 0.00000000 0.00000000 -0.00339490 3.23357335 -3.32287794
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00020305 -0.00215788 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.00339490 3.23357335 -3.32287794
|
||
59 0.00215788 0.00020305 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.03566931 3.23360941 -3.32991900
|
||
61 -0.33795867 3.59152474 0.00000000 0.00000000 0.00000000
|
||
62 -1.60617869 -0.15113971 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.70883095 -0.03893548 0.00993192
|
||
64 -0.15113971 1.60617869 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.15118379 1.60664706 0.00000000 0.00000000 0.00000000
|
||
67 -3.59152474 -0.33795867 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.70883095 -0.03893548 0.00993192
|
||
69 -1.60664706 -0.15118379 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.82794794 -0.08957979 0.02069613
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.50863234
|
||
2 -0.49143074
|
||
3 0.23117411
|
||
4 0.26151252
|
||
5 0.41853928
|
||
6 0.46772395
|
||
7 0.46772395
|
||
8 0.48900409
|
||
9 0.48900409
|
||
10 0.58850784
|
||
11 1.11585229
|
||
12 1.13758363
|
||
13 1.75069743
|
||
14 1.80958168
|
||
15 1.80958168
|
||
16 1.84192770
|
||
17 1.84192770
|
||
18 1.94161486
|
||
19 2.06764305
|
||
20 2.06764305
|
||
21 2.06827033
|
||
22 2.06827033
|
||
23 2.06834694
|
||
24 2.06834694
|
||
25 2.06938063
|
||
26 2.06938063
|
||
27 2.07051208
|
||
28 2.11543841
|
||
29 3.03023207
|
||
30 3.08572779
|
||
31 4.37902918
|
||
32 4.41587549
|
||
33 4.41587549
|
||
34 4.44710990
|
||
35 4.44710990
|
||
36 4.56885895
|
||
37 6.05529501
|
||
38 6.05529501
|
||
39 6.05530117
|
||
40 6.05530117
|
||
41 6.05531118
|
||
42 6.05531118
|
||
43 6.05531192
|
||
44 6.05531192
|
||
45 6.05533734
|
||
46 6.05533734
|
||
47 6.05533750
|
||
48 6.05533750
|
||
49 6.05547904
|
||
50 6.05583339
|
||
51 8.12053155
|
||
52 8.12086830
|
||
53 8.12086830
|
||
54 8.12127726
|
||
55 8.12127726
|
||
56 8.12131592
|
||
57 8.12131592
|
||
58 8.12173926
|
||
59 8.12173926
|
||
60 8.13047160
|
||
61 9.62029788
|
||
62 9.65875847
|
||
63 9.68142090
|
||
64 9.69323401
|
||
65 9.69323401
|
||
66 9.70847358
|
||
67 9.70847358
|
||
68 9.76544690
|
||
69 22.20443560
|
||
70 22.66818185
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02953056
|
||
2 0.06888780
|
||
3 0.35646037
|
||
4 0.36086416
|
||
5 0.48190827
|
||
6 0.53357872
|
||
7 0.53357872
|
||
8 0.55594156
|
||
9 0.55594156
|
||
10 0.65815729
|
||
11 1.20964202
|
||
12 1.23388249
|
||
13 1.82260201
|
||
14 1.87907100
|
||
15 1.87907100
|
||
16 1.91044380
|
||
17 1.91044380
|
||
18 2.00297349
|
||
19 2.11255958
|
||
20 2.11255958
|
||
21 2.11311746
|
||
22 2.11311746
|
||
23 2.11318866
|
||
24 2.11318866
|
||
25 2.11418011
|
||
26 2.11418011
|
||
27 2.11581062
|
||
28 2.16343675
|
||
29 3.10686345
|
||
30 3.16083552
|
||
31 4.42832305
|
||
32 4.46441678
|
||
33 4.46441678
|
||
34 4.49512170
|
||
35 4.49512170
|
||
36 4.61488948
|
||
37 6.08704801
|
||
38 6.08704801
|
||
39 6.08704874
|
||
40 6.08704874
|
||
41 6.08706231
|
||
42 6.08706231
|
||
43 6.08706248
|
||
44 6.08706248
|
||
45 6.08709076
|
||
46 6.08709076
|
||
47 6.08709093
|
||
48 6.08709093
|
||
49 6.08723398
|
||
50 6.08757234
|
||
51 8.16478324
|
||
52 8.16509892
|
||
53 8.16509892
|
||
54 8.16549824
|
||
55 8.16549824
|
||
56 8.16553559
|
||
57 8.16553559
|
||
58 8.16594988
|
||
59 8.16594988
|
||
60 8.17460649
|
||
61 9.68084818
|
||
62 9.72055941
|
||
63 9.72649362
|
||
64 9.73643993
|
||
65 9.73643993
|
||
66 9.75151019
|
||
67 9.75151019
|
||
68 9.80784624
|
||
69 22.21644393
|
||
70 22.68029715
|
||
|
||
Total CPU time for UHF = 1.275 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.016 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 | 0.741357 | 20.173355 |
|
||
| 2 | 0.749659 | 20.399261 |
|
||
| 3 | 0.791099 | 21.526912 |
|
||
| 4 | 0.799233 | 21.748240 |
|
||
| 5 | 0.932630 | 25.378156 |
|
||
| 6 | 0.955841 | 26.009756 |
|
||
| 7 | 0.972671 | 26.467738 |
|
||
| 8 | 0.972671 | 26.467738 |
|
||
| 9 | 0.978386 | 26.623227 |
|
||
| 10 | 0.978386 | 26.623227 |
|
||
| 11 | 1.044173 | 28.413399 |
|
||
| 12 | 1.044173 | 28.413399 |
|
||
| 13 | 1.045649 | 28.453556 |
|
||
| 14 | 1.045649 | 28.453556 |
|
||
| 15 | 1.121834 | 30.526667 |
|
||
| 16 | 1.131802 | 30.797907 |
|
||
| 17 | 1.622414 | 44.148134 |
|
||
| 18 | 1.626653 | 44.263495 |
|
||
| 19 | 1.704087 | 46.370580 |
|
||
| 20 | 1.708209 | 46.482727 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -13.840591 0.803567| 0.027049 -0.717178| 0.964476 0.983449| -13.814503 0.098259|
|
||
| 2| -13.372512 1.874532| 0.009926 -0.830710| 0.964275 0.980615| -13.362940 1.059926|
|
||
| 3| 6.290568 9.699781| -0.171484 -1.063536| 0.993424 0.967379| 6.120212 8.670938|
|
||
| 4| 7.116118 9.819614| -0.135089 -0.920169| 0.994945 0.971401| 6.981712 8.925761|
|
||
| 5| 11.389034 13.113392| -0.256982 -0.523266| 0.991429 0.980273| 11.134254 12.600448|
|
||
| 6| 12.727417 14.519417| -0.282015 -0.560126| 0.990841 0.979216| 12.447985 13.970932|
|
||
| 7| 12.727417 14.519417| -0.282015 -0.560126| 0.990841 0.979216| 12.447985 13.970932|
|
||
| 8| 13.306479 15.127940| -0.297959 -0.587101| 0.990322 0.977759| 13.011404 14.553898|
|
||
| 9| 13.306479 15.127940| -0.297959 -0.587101| 0.990322 0.977759| 13.011404 14.553898|
|
||
| 10| 16.014114 17.909372| -0.377531 -0.730859| 0.987302 0.963473| 15.641377 17.205209|
|
||
| 11| 30.363887 32.916036| -0.448832 -0.025386| 0.771305 0.496278| 30.017701 32.903437|
|
||
| 12| 30.955227 33.575653| -0.609241 -0.378951| 0.785242 0.582618| 30.476826 33.354869|
|
||
| 13| 47.638903 49.595527| -0.585903 -0.706143| 0.829072 0.812734| 47.153148 49.021621|
|
||
| 14| 49.241226 51.132126| -0.821351 -1.007378| 0.948730 0.932790| 48.461985 50.192454|
|
||
| 15| 49.241226 51.132126| -0.821351 -1.007378| 0.948730 0.932790| 48.461985 50.192454|
|
||
| 16| 50.121406 51.985824| -0.877873 -1.080103| 0.945952 0.930465| 49.290980 50.980825|
|
||
| 17| 50.121406 51.985824| -0.877873 -1.080103| 0.945952 0.930465| 49.290980 50.980825|
|
||
| 18| 52.834031 54.503685| -0.916399 -1.135882| 0.750587 0.715231| 52.146194 53.691266|
|
||
| 19| 56.263433 57.485674| -0.547226 -0.643167| 0.949013 0.945748| 55.744109 56.877400|
|
||
| 20| 56.263433 57.485674| -0.547226 -0.643167| 0.949013 0.945748| 55.744109 56.877400|
|
||
| 21| 56.280502 57.500855| -0.562372 -0.662490| 0.955617 0.950850| 55.743090 56.870926|
|
||
| 22| 56.280502 57.500855| -0.562372 -0.662490| 0.955617 0.950850| 55.743090 56.870926|
|
||
| 23| 56.282587 57.502792| -0.560140 -0.660054| 0.955459 0.950671| 55.747397 56.875298|
|
||
| 24| 56.282587 57.502792| -0.560140 -0.660054| 0.955459 0.950671| 55.747397 56.875298|
|
||
| 25| 56.310715 57.529771| -0.532900 -0.627790| 0.947279 0.945122| 55.805910 56.936432|
|
||
| 26| 56.310715 57.529771| -0.532900 -0.627790| 0.947279 0.945122| 55.805910 56.936432|
|
||
| 27| 56.341504 57.574140| -0.572252 -0.677813| 0.907256 0.929995| 55.822325 56.943777|
|
||
| 28| 57.564011 58.870112| -0.805544 -1.035364| 0.578776 0.700396| 57.097782 58.144948|
|
||
| 29| 82.456815 84.542061| 0.183916 0.141601| 0.488082 0.424227| 82.546580 84.602131|
|
||
| 30| 83.966930 86.010716| 0.904205 0.356815| 0.364074 0.547835| 84.296128 86.206191|
|
||
| 31| 119.159453 120.500808| -0.535302 -0.560553| 0.810059 0.816695| 118.725828 120.043007|
|
||
| 32| 120.162093 121.482968| -0.685115 -0.721562| 0.803604 0.901358| 119.611531 120.832582|
|
||
| 33| 120.162093 121.482968| -0.685115 -0.721562| 0.803604 0.901358| 119.611531 120.832582|
|
||
| 34| 121.012024 122.318492| -0.703724 -0.737173| 0.822083 0.787907| 120.433504 121.737668|
|
||
| 35| 121.012024 122.318492| -0.703724 -0.737173| 0.822083 0.787907| 120.433504 121.737668|
|
||
| 36| 124.324985 125.577539| -0.802711 -0.871374| 0.904754 0.914465| 123.598728 124.780698|
|
||
| 37| 164.772970 165.637013| -0.762924 -0.801265| 0.959620 0.957681| 164.040853 164.869657|
|
||
| 38| 164.772970 165.637013| -0.762924 -0.801265| 0.959620 0.957681| 164.040853 164.869657|
|
||
| 39| 164.773138 165.637033| -0.763016 -0.801363| 0.959835 0.957723| 164.040769 164.869549|
|
||
| 40| 164.773138 165.637033| -0.763016 -0.801363| 0.959835 0.957723| 164.040769 164.869549|
|
||
| 41| 164.773410 165.637402| -0.764198 -0.802656| 0.959970 0.957841| 164.039803 164.868585|
|
||
| 42| 164.773410 165.637402| -0.764198 -0.802656| 0.959970 0.957841| 164.039803 164.868585|
|
||
| 43| 164.773430 165.637407| -0.764220 -0.802657| 0.959970 0.957841| 164.039802 164.868589|
|
||
| 44| 164.773430 165.637407| -0.764220 -0.802657| 0.959970 0.957841| 164.039802 164.868589|
|
||
| 45| 164.774122 165.638176| -0.765046 -0.803558| 0.960055 0.957929| 164.039636 164.868424|
|
||
| 46| 164.774122 165.638176| -0.765046 -0.803558| 0.960055 0.957929| 164.039636 164.868424|
|
||
| 47| 164.774126 165.638181| -0.765045 -0.803558| 0.960055 0.957929| 164.039640 164.868429|
|
||
| 48| 164.774126 165.638181| -0.765045 -0.803558| 0.960055 0.957929| 164.039640 164.868429|
|
||
| 49| 164.777978 165.642074| -0.761886 -0.800351| 0.959612 0.957569| 164.046863 164.875682|
|
||
| 50| 164.787620 165.651281| -0.763768 -0.801649| 0.958378 0.956877| 164.055642 164.884201|
|
||
| 51| 220.970919 222.175069| -2.181755 -2.295400| 0.766549 0.794431| 219.298496 220.351531|
|
||
| 52| 220.980082 222.183659| -2.221580 -2.317319| 0.862507 0.855000| 219.063953 220.202351|
|
||
| 53| 220.980082 222.183659| -2.221580 -2.317319| 0.862507 0.855000| 219.063953 220.202351|
|
||
| 54| 220.991210 222.194525| -2.237842 -2.333543| 0.864599 0.857567| 219.056374 220.193356|
|
||
| 55| 220.991210 222.194525| -2.237842 -2.333543| 0.864599 0.857567| 219.056374 220.193356|
|
||
| 56| 220.992262 222.195541| -2.237920 -2.333622| 0.864579 0.857546| 219.057404 220.194354|
|
||
| 57| 220.992262 222.195541| -2.237920 -2.333622| 0.864579 0.857546| 219.057404 220.194354|
|
||
| 58| 221.003782 222.206814| -2.224811 -2.320738| 0.862423 0.854946| 219.085054 220.222709|
|
||
| 59| 221.003782 222.206814| -2.224811 -2.320738| 0.862423 0.854946| 219.085054 220.222709|
|
||
| 60| 221.241401 222.442373| -2.243268 -2.339551| 0.846898 0.837555| 219.341581 220.482870|
|
||
| 61| 261.781639 263.429297| -2.690643 -2.765363| 0.874351 0.857292| 259.429074 261.058575|
|
||
| 62| 262.828205 264.509894| -2.530252 -2.868085| 0.374700 0.739819| 261.880120 262.388032|
|
||
| 63| 263.444881 264.671372| -1.697579 -1.829768| 0.894478 0.848183| 261.926435 263.119394|
|
||
| 64| 263.766332 264.942025| -1.690432 -1.757776| 0.929953 0.926721| 262.194310 263.313058|
|
||
| 65| 263.766332 264.942025| -1.690432 -1.757776| 0.929953 0.926721| 262.194310 263.313058|
|
||
| 66| 264.181022 265.352108| -1.719450 -1.787943| 0.928401 0.925175| 262.584684 263.697947|
|
||
| 67| 264.181022 265.352108| -1.719450 -1.787943| 0.928401 0.925175| 262.584684 263.697947|
|
||
| 68| 265.731345 266.885090| -1.793913 -1.866881| 0.902228 0.906210| 264.112826 265.193304|
|
||
| 69| 604.213468 604.540232| -0.821249 -0.824148| 0.973759 0.973552| 603.413769 603.737881|
|
||
| 70| 616.832647 617.162321| -1.500251 -1.515367| 0.900628 0.895054| 615.481480 615.805985|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: 0.098259 eV
|
||
UG0W0 HOMO-LUMO gap : 0.098259 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027936 au
|
||
RPA@UG0W0 correlation energy: -0.028328 au
|
||
GM@UG0W0 total energy : -1.053829 au
|
||
GM@UG0W0 correlation energy: -0.054221 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.023150 | 0.629949 |
|
||
| 2 | 0.023931 | 0.651201 |
|
||
| 3 | 0.351910 | 9.575946 |
|
||
| 4 | 0.352445 | 9.590506 |
|
||
| 5 | 0.458950 | 12.488668 |
|
||
| 6 | 0.460285 | 12.524993 |
|
||
| 7 | 0.577597 | 15.717224 |
|
||
| 8 | 0.584373 | 15.901598 |
|
||
| 9 | 0.597382 | 16.255601 |
|
||
| 10 | 0.597382 | 16.255601 |
|
||
| 11 | 0.598568 | 16.287876 |
|
||
| 12 | 0.598568 | 16.287876 |
|
||
| 13 | 0.693091 | 18.859960 |
|
||
| 14 | 0.693408 | 18.868606 |
|
||
| 15 | 0.865624 | 23.554837 |
|
||
| 16 | 0.865624 | 23.554837 |
|
||
| 17 | 0.867029 | 23.593053 |
|
||
| 18 | 0.867029 | 23.593053 |
|
||
| 19 | 0.887584 | 24.152400 |
|
||
| 20 | 0.896958 | 24.407458 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.629949 eV f = 0.0000 <S**2> = 0.0033
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.609693
|
||
1A -> 4B = -0.261521
|
||
2A -> 1B = -0.679313
|
||
2A -> 3B = 0.301220
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.651201 eV f = 0.0000 <S**2> = 1.9968
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.644009
|
||
1A -> 3B = 0.290424
|
||
2A -> 2B = 0.647115
|
||
2A -> 4B = -0.272509
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 9.575946 eV f = 0.0000 <S**2> = 0.2518
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.742624
|
||
1A -> 3B = -0.121083
|
||
1A -> 5B = 0.111248
|
||
2A -> 2B = -0.639156
|
||
2A -> 4B = 0.102366
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.590506 eV f = 0.0000 <S**2> = 0.2716
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.651099
|
||
1A -> 4B = -0.138308
|
||
2A -> 1B = 0.717205
|
||
2A -> 3B = 0.171586
|
||
2A -> 5B = -0.101875
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.488668 eV f = 0.0000 <S**2> = 0.9779
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.167161
|
||
1A -> 3B = -0.619814
|
||
1A -> 5B = -0.120400
|
||
2A -> 2B = 0.397600
|
||
2A -> 4B = 0.630435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.524993 eV f = 0.0000 <S**2> = 0.9441
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.436540
|
||
1A -> 4B = -0.562712
|
||
2A -> 1B = 0.138602
|
||
2A -> 3B = 0.664646
|
||
2A -> 5B = 0.120410
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.717224 eV f = 0.0000 <S**2> = 0.9061
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.367286
|
||
1A -> 10B = -0.410540
|
||
2A -> 3B = 0.385873
|
||
2A -> 5B = -0.729028
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.901598 eV f = 0.0000 <S**2> = 0.8935
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.439543
|
||
1A -> 5B = -0.687315
|
||
2A -> 2B = -0.106357
|
||
2A -> 4B = 0.356092
|
||
2A -> 10B = -0.435336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.255601 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.645169
|
||
1A -> 9B = -0.111541
|
||
2A -> 6B = -0.717143
|
||
2A -> 7B = 0.227190
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.255601 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.111541
|
||
1A -> 9B = 0.645169
|
||
2A -> 6B = 0.227190
|
||
2A -> 7B = 0.717143
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.287876 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.415386
|
||
1A -> 7B = -0.573291
|
||
2A -> 8B = 0.627567
|
||
2A -> 9B = -0.315460
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.287876 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.573291
|
||
1A -> 7B = 0.415386
|
||
2A -> 8B = 0.315460
|
||
2A -> 9B = 0.627567
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.859960 eV f = 0.0000 <S**2> = 0.8946
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.669805
|
||
1A -> 10B = -0.187697
|
||
2A -> 3B = -0.517297
|
||
2A -> 5B = -0.492530
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 18.868606 eV f = 0.0000 <S**2> = 0.8977
|
||
-------------------------------------------------------------
|
||
1A -> 3B = -0.549864
|
||
1A -> 5B = -0.509410
|
||
2A -> 4B = -0.615433
|
||
2A -> 10B = -0.231700
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.554837 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.296885
|
||
1A -> 7B = 0.638911
|
||
2A -> 9B = -0.708952
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.554837 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.638911
|
||
1A -> 7B = 0.296885
|
||
2A -> 8B = 0.708952
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.593053 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.316354
|
||
1A -> 9B = 0.684215
|
||
2A -> 7B = -0.656305
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.593053 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.684215
|
||
1A -> 9B = -0.316354
|
||
2A -> 6B = 0.656305
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.152400 eV f = 0.0000 <S**2> = 0.9945
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.488890
|
||
2A -> 10B = -0.864180
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 24.407458 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.886605
|
||
2A -> 5B = 0.445801
|
||
|
||
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 = -0.9996082395
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.470 seconds
|
||
|
||
Total CPU time for QuAcK = 17.722 seconds
|
||
|