2701 lines
197 KiB
Plaintext
2701 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000155 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.277107 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 6.0471236015
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------------------
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Nuclear repulsion energy = 0.1653678783
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
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0.2581000000 1.0000000000
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s-type shell with K = 1
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||
Exponents Contraction
|
||
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
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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
|
||
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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------------------
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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 = 0.971 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 | -0.8055896351 | -0.3988119831 | 1.000000 |
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| 2 | -0.8693492558 | -0.4090788032 | 0.080554 |
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||
| 3 | -0.9541430699 | -0.5122430786 | 0.074070 |
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||
| 4 | -0.9922315119 | -0.5820044325 | 0.031169 |
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||
| 5 | -0.9988892804 | -0.6081924944 | 0.010592 |
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||
| 6 | -0.9998160555 | -0.6180891038 | 0.004083 |
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||
| 7 | -0.9999454635 | -0.6220110179 | 0.001685 |
|
||
| 8 | -0.9999642336 | -0.6235883910 | 0.000688 |
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||
| 9 | -0.9999670462 | -0.6242237344 | 0.000279 |
|
||
| 10 | -0.9999674769 | -0.6244791500 | 0.000112 |
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||
| 11 | -0.9999675438 | -0.6245815908 | 0.000045 |
|
||
| 12 | -0.9999675543 | -0.6246225946 | 0.000018 |
|
||
| 13 | -0.9999675559 | -0.6246389810 | 0.000007 |
|
||
| 14 | -0.9999675562 | -0.6246455215 | 0.000003 |
|
||
| 15 | -0.9999675562 | -0.6246481296 | 0.000001 |
|
||
| 16 | -0.9999675562 | -0.6246491690 | 0.000000 |
|
||
| 17 | -0.9999675562 | -0.6246495830 | 0.000000 |
|
||
| 18 | -0.9999675562 | -0.6246497478 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.3308174922 au
|
||
One-electron a energy: -0.6654087461 au
|
||
One-electron b energy: -0.6654087461 au
|
||
Kinetic energy: 0.9991234732 au
|
||
Kinetic a energy: 0.4995617366 au
|
||
Kinetic b energy: 0.4995617366 au
|
||
Potential energy: -2.3299409654 au
|
||
Potential a energy: -1.1649704827 au
|
||
Potential b energy: -1.1649704827 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1654820576 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1654820576 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7901318054 au
|
||
Hartree aa energy: 0.3123248739 au
|
||
Hartree ab energy: 0.1654820576 au
|
||
Hartree bb energy: 0.3123248739 au
|
||
Exchange energy: -0.6246497478 au
|
||
Exchange a energy: -0.3123248739 au
|
||
Exchange b energy: -0.3123248739 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1653354346 au
|
||
Nuclear repulsion: 0.1653678783 au
|
||
UHF energy: -0.9999675562 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603698 eV
|
||
UHF LUMO a energy: 1.283668 eV
|
||
UHF HOMOa-LUMOa gap: 14.887366 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603698 eV
|
||
UHF LUMO b energy: 1.283668 eV
|
||
UHF HOMOb-LUMOb gap : 14.887366 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.233495
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.997125
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.00862429 0.72517060 0.09004189 0.05972669 -0.14576037
|
||
2 0.00065121 0.01949060 0.00660013 -0.35472453 -0.10808103
|
||
3 0.00423819 -0.77026392 -0.04980438 2.91491433 0.99479889
|
||
4 -0.00002923 0.86852059 0.22122309 -1.82173308 -0.55982835
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00020022 -0.00224134 -0.01079946 -0.01711402 0.50656429
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00034923 0.00815764 0.03620411 0.06307356 -1.84705026
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00033050 -0.00272692 -0.04202725 -0.02560686 0.90453250
|
||
14 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00005947 0.00878944 0.00013019 -0.02472532 -0.00799917
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00005199 0.00881868 -0.00184277 -0.02385389 -0.01325210
|
||
20 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00019990 0.07793639 -0.00288013 -0.31377444 -0.12418573
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00033954 0.07782997 0.00371076 -0.31718540 -0.10159584
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
|
||
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 -0.00007974 -0.00150205 -0.00685883 -0.01115326 0.33124830
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00023522 -0.00336742 -0.01427447 -0.02534374 0.74261248
|
||
36 -1.01052053 -0.06545128 -0.06868715 0.03354130 -0.11905404
|
||
37 0.00495067 0.00414044 -0.24068679 0.03904313 -0.02789642
|
||
38 0.00765967 -0.09441290 2.59674443 -0.27971016 0.33072898
|
||
39 0.00256538 0.02869628 -2.03626339 0.32495984 -0.08294464
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00007959 -0.00887522 -0.02840626 0.10248706 -0.61269664
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00028583 0.02926271 0.10218210 -0.36475793 2.21660051
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00013098 -0.02755635 -0.05151197 0.23934629 -1.19702091
|
||
49 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00072009 0.00105278 -0.02374595 0.00186425 -0.00317638
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00071678 0.00156358 -0.02383466 0.00021277 -0.00728175
|
||
55 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00093610 0.01145294 -0.27425272 0.02333850 -0.05251128
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00095291 0.01040787 -0.27358557 0.02818317 -0.03511930
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
|
||
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 0.00005185 -0.00559667 -0.01863679 0.06638139 -0.39911224
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00011822 -0.01227971 -0.04165292 0.14741378 -0.89413670
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02169825
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.07580240
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.62449220
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.52336651
|
||
5 -0.08990011 0.13005864 0.04468374 0.77834970 0.00000000
|
||
6 0.13005864 0.08990011 -0.77834970 0.04468374 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58057332
|
||
8 0.32748623 -0.47377488 -0.16274929 -2.83494289 0.00000000
|
||
9 -0.47377488 -0.32748623 2.83494289 -0.16274929 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.11320813
|
||
11 -0.15943293 0.23065189 0.08738463 1.52215990 0.00000000
|
||
12 0.23065189 0.15943293 -1.52215990 0.08738463 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.26210417
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00045996 -0.00066543 0.00000840 0.00014638 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00246673
|
||
18 -0.00066543 -0.00045996 -0.00014638 0.00000840 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00757006
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00193291 0.00279635 -0.00003595 -0.00062622 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.06979783
|
||
24 0.00279635 0.00193291 0.00062622 -0.00003595 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04635289
|
||
26 -0.13182448 0.19071070 0.06516848 1.13517489 0.00000000
|
||
27 0.08528842 0.05895370 -0.50766565 0.02914423 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
|
||
29 -0.05895370 0.08528842 0.02914423 0.50766565 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.05910748 0.08551089 0.02914158 0.50761946 0.00000000
|
||
32 0.19071070 0.13182448 -1.13517489 0.06516848 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37678421
|
||
34 0.08551089 0.05910748 -0.50761946 0.02914158 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84109793
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04414067
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05992698
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.58879905
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.51968936
|
||
40 -0.41082409 0.59433989 -0.00630018 -0.10974337 0.00000000
|
||
41 0.59433989 0.41082409 0.10974337 -0.00630018 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.33672320
|
||
43 1.48309281 -2.14559283 0.02266880 0.39486970 0.00000000
|
||
44 -2.14559283 -1.48309281 -0.39486970 0.02266880 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.20718813
|
||
46 -0.83842952 1.21295738 -0.01486125 -0.25886929 0.00000000
|
||
47 1.21295738 0.83842952 0.25886929 -0.01486125 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.86884458
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00008783 0.00012707 0.00005158 0.00089840 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212446
|
||
53 0.00012707 0.00008783 -0.00089840 0.00005158 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00934719
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00037710 -0.00054555 -0.00022557 -0.00392927 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07196287
|
||
59 -0.00054555 -0.00037710 0.00392927 -0.00022557 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03798538
|
||
61 -0.59799372 0.86511851 -0.00908745 -0.15829501 0.00000000
|
||
62 0.38689276 0.26743092 0.07079168 -0.00406403 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
|
||
64 -0.26743092 0.38689276 -0.00406403 -0.07079168 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.26746145 0.38693692 -0.00404692 -0.07049356 0.00000000
|
||
67 0.86511851 0.59799372 0.15829501 -0.00908745 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.21669388
|
||
69 0.38693692 0.26746145 0.07049356 -0.00404692 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.48238951
|
||
11 12 13 14 15
|
||
1 -0.52964765 -2.96457987 0.01670552 0.00000000 0.00000000
|
||
2 -0.16027772 -1.28929286 0.06189654 0.00000000 0.00000000
|
||
3 1.06029226 6.69068618 -0.02544601 0.00000000 0.00000000
|
||
4 0.05211160 -0.65995378 -0.07206408 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.53077521 0.01942198
|
||
6 0.00000000 0.00000000 0.00000000 0.01942198 -0.53077521
|
||
7 0.10483366 0.01432473 1.26619450 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.99845461 -0.07312688
|
||
9 0.00000000 0.00000000 0.00000000 -0.07312688 1.99845461
|
||
10 -0.38710012 -0.05435211 -4.76879474 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.34776076 0.01272516
|
||
12 0.00000000 0.00000000 0.00000000 0.01272516 -0.34776076
|
||
13 0.12767298 -0.04436292 0.78085371 0.00000000 0.00000000
|
||
14 -0.01226520 -0.06168311 0.00774532 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00024383 0.00009317 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.05237358
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46 0.00000000 0.00000000 -0.00008025 -0.00003067 0.00000000
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47 0.00000000 0.00000000 -0.00003067 0.00008025 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01509011
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49 0.00662814 1.05982739 0.00000000 -0.00000000 0.60441897
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50 -1.22378326 0.00765352 0.00000000 0.00000000 0.00000000
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51 0.00000000 -0.00000000 -1.14308128 -0.43678874 0.00000000
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52 -0.00662814 -1.05982739 0.00000000 0.00000000 0.60441897
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53 0.00000000 0.00000000 -0.43678874 1.14308128 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21315691
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55 -0.00322938 -0.51637258 0.00000000 0.00000000 -0.29547249
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56 0.59625569 -0.00372897 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.55694894 0.21281866 0.00000000
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58 0.00322938 0.51637258 0.00000000 0.00000000 -0.29547249
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59 0.00000000 0.00000000 0.21281866 -0.55694894 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.59268409
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61 0.00000000 0.00000000 -0.00007264 -0.00002776 0.00000000
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62 0.00000000 0.00000000 -0.00001241 0.00003249 0.00000000
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63 -0.00000004 -0.00000575 0.00000000 0.00000000 -0.00833062
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64 0.00000000 0.00000000 -0.00003249 -0.00001241 0.00000000
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65 0.00000664 -0.00000004 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00003285 -0.00001255 0.00000000
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67 0.00000000 0.00000000 -0.00002776 0.00007264 0.00000000
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68 0.00000004 0.00000575 0.00000000 0.00000000 -0.00833062
|
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69 0.00000000 0.00000000 -0.00001255 0.00003285 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.02014183
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.03195618
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02262367
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.02608230
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04050882
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5 0.00000000 0.00000000 -0.00036439 0.00019973 0.00000000
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6 0.00000000 0.00000000 -0.00019973 -0.00036439 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.04412661
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8 0.00000000 0.00000000 0.00080422 -0.00044082 0.00000000
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9 0.00000000 0.00000000 0.00044082 0.00080422 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.11073465
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11 0.00000000 0.00000000 -0.00022362 0.00012258 0.00000000
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12 0.00000000 0.00000000 -0.00012258 -0.00022362 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03022414
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14 0.00708463 -1.05947695 0.00000000 0.00000000 -0.60587514
|
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15 -1.22337860 -0.00818062 0.00000000 0.00000000 0.00000000
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16 -0.00000000 0.00000000 1.07270943 -0.58799080 0.00000000
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17 -0.00708463 1.05947695 0.00000000 0.00000000 -0.60587514
|
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18 0.00000000 0.00000000 0.58799080 1.07270943 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.21122866
|
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20 -0.00343605 0.51384670 0.00000000 0.00000000 0.29009552
|
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21 0.59333906 0.00396760 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.52027916 0.28518381 0.00000000
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23 0.00343605 -0.51384670 0.00000000 0.00000000 0.29009552
|
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24 0.00000000 0.00000000 -0.28518381 -0.52027916 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59465278
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26 0.00000000 0.00000000 -0.00025510 0.00013983 0.00000000
|
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27 0.00000000 0.00000000 -0.00006253 -0.00011408 0.00000000
|
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28 0.00000004 -0.00000635 0.00000000 0.00000000 -0.01707952
|
||
29 0.00000000 0.00000000 -0.00011408 0.00006253 0.00000000
|
||
30 -0.00000733 -0.00000005 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.00011258 0.00006171 0.00000000
|
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32 0.00000000 0.00000000 -0.00013983 -0.00025510 0.00000000
|
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33 -0.00000004 0.00000635 0.00000000 0.00000000 -0.01707952
|
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34 0.00000000 0.00000000 -0.00006171 -0.00011258 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.03998973
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.15325997
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.04565098
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.15428298
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00485683
|
||
40 0.00000000 0.00000000 0.01004561 -0.00550636 0.00000000
|
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41 0.00000000 0.00000000 0.00550636 0.01004561 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.09316072
|
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43 0.00000000 0.00000000 -0.02132173 0.01168721 0.00000000
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44 0.00000000 0.00000000 -0.01168721 -0.02132173 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.20998295
|
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46 0.00000000 0.00000000 0.00572631 -0.00313880 0.00000000
|
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47 0.00000000 0.00000000 0.00313880 0.00572631 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.05687320
|
||
49 -0.00000441 0.00066016 0.00000000 0.00000000 0.09194082
|
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50 0.00076229 0.00000510 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.01456581 -0.00798405 0.00000000
|
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52 0.00000441 -0.00066016 0.00000000 0.00000000 0.09194082
|
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53 0.00000000 0.00000000 0.00798405 0.01456581 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.16691784
|
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55 0.00000220 -0.00032900 0.00000000 0.00000000 -0.02790632
|
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56 -0.00037989 -0.00000254 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.00725694 0.00397779 0.00000000
|
||
58 -0.00000220 0.00032900 0.00000000 0.00000000 -0.02790632
|
||
59 0.00000000 0.00000000 -0.00397779 -0.00725694 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.10189152
|
||
61 0.00000000 0.00000000 0.00667931 -0.00366117 0.00000000
|
||
62 0.00000000 0.00000000 0.00163732 0.00298708 0.00000000
|
||
63 -0.00000001 0.00000154 0.00000000 0.00000000 -0.03045470
|
||
64 0.00000000 0.00000000 0.00298708 -0.00163732 0.00000000
|
||
65 0.00000178 0.00000001 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00302203 -0.00165648 0.00000000
|
||
67 0.00000000 0.00000000 0.00366117 0.00667931 0.00000000
|
||
68 0.00000001 -0.00000154 0.00000000 0.00000000 -0.03045470
|
||
69 0.00000000 0.00000000 0.00165648 0.00302203 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.06956015
|
||
61 62 63 64 65
|
||
1 4.49233615 6.49001106 0.00000000 0.00000000 12.60686828
|
||
2 -1.09101099 -1.46096611 0.00000000 0.00000000 -2.81044018
|
||
3 -2.89033008 -4.30545926 0.00000000 0.00000000 -8.35437567
|
||
4 -1.22957255 -1.67640564 0.00000000 0.00000000 -3.33152991
|
||
5 0.00000000 0.00000000 -0.22153175 0.01325426 0.00000000
|
||
6 0.00000000 0.00000000 -0.01325426 -0.22153175 0.00000000
|
||
7 -0.13215571 -0.50553105 0.00000000 0.00000000 0.30102425
|
||
8 0.00000000 0.00000000 1.55147975 -0.09282513 0.00000000
|
||
9 0.00000000 0.00000000 0.09282513 1.55147975 0.00000000
|
||
10 1.00960568 3.65231980 0.00000000 -0.00000000 -2.11249644
|
||
11 0.00000000 0.00000000 -0.10579016 0.00632943 0.00000000
|
||
12 0.00000000 0.00000000 -0.00632943 -0.10579016 0.00000000
|
||
13 -0.07576247 -0.22114410 0.00000000 0.00000000 0.14332082
|
||
14 -0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00452282 0.00027060 0.00000000
|
||
17 -0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
||
18 0.00000000 0.00000000 -0.00027060 -0.00452282 0.00000000
|
||
19 -0.16157714 -0.27904553 0.00000000 0.00000000 -0.50223128
|
||
20 0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00365284 -0.00021855 0.00000000
|
||
23 0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
||
24 0.00000000 0.00000000 0.00021855 0.00365284 0.00000000
|
||
25 0.27963725 0.43874848 0.00000000 0.00000000 0.81947411
|
||
26 0.00000000 0.00000000 -0.88054941 0.05268333 0.00000000
|
||
27 0.00000000 0.00000000 -0.02356070 -0.39379367 0.00000000
|
||
28 -0.26069008 -0.93612564 0.00000000 0.00000000 0.53760372
|
||
29 0.00000000 0.00000000 -0.39379367 0.02356070 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.39297096 0.02351148 0.00000000
|
||
32 0.00000000 0.00000000 -0.05268333 -0.88054941 0.00000000
|
||
33 -0.26069008 -0.93612564 0.00000000 0.00000000 0.53760372
|
||
34 0.00000000 0.00000000 -0.02351148 -0.39297096 0.00000000
|
||
35 -0.57848293 -2.08795379 0.00000000 0.00000000 1.19852478
|
||
36 14.00643684 -4.59307133 -0.00000000 0.00000000 -2.10391529
|
||
37 -3.18885471 0.96725258 0.00000000 0.00000000 0.42816634
|
||
38 -9.24897234 3.12465471 0.00000000 -0.00000000 1.43393260
|
||
39 -3.70740789 1.17680346 0.00000000 0.00000000 0.51991875
|
||
40 0.00000000 0.00000000 -1.34691855 0.08058622 0.00000000
|
||
41 0.00000000 0.00000000 -0.08058622 -1.34691855 0.00000000
|
||
42 0.19000125 0.96777361 0.00000000 0.00000000 -0.59891269
|
||
43 0.00000000 -0.00000000 8.90626539 -0.53286244 0.00000000
|
||
44 0.00000000 0.00000000 0.53286244 8.90626539 -0.00000000
|
||
45 -1.36995852 -6.44678423 -0.00000000 0.00000000 3.94745467
|
||
46 0.00000000 0.00000000 -0.65811007 0.03937477 0.00000000
|
||
47 0.00000000 0.00000000 -0.03937477 -0.65811007 0.00000000
|
||
48 0.09040139 0.47686765 0.00000000 0.00000000 -0.27440847
|
||
49 -0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00069971 -0.00004186 0.00000000
|
||
52 -0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
||
53 0.00000000 0.00000000 0.00004186 0.00069971 0.00000000
|
||
54 -0.55418077 0.19486982 0.00000000 0.00000000 0.10238501
|
||
55 0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00057166 0.00003420 0.00000000
|
||
58 0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
||
59 0.00000000 0.00000000 -0.00003420 -0.00057166 0.00000000
|
||
60 0.91809958 -0.31366525 0.00000000 0.00000000 -0.14990748
|
||
61 0.00000000 0.00000000 -4.99467329 0.29883163 0.00000000
|
||
62 0.00000000 -0.00000000 -0.13364157 -2.23368580 0.00000000
|
||
63 0.35066363 1.62043041 0.00000000 -0.00000000 -0.99075925
|
||
64 0.00000000 0.00000000 -2.23368580 0.13364157 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -2.23355435 0.13363370 0.00000000
|
||
67 0.00000000 -0.00000000 -0.29883163 -4.99467329 0.00000000
|
||
68 0.35066363 1.62043041 0.00000000 -0.00000000 -0.99075925
|
||
69 0.00000000 -0.00000000 -0.13363370 -2.23355435 0.00000000
|
||
70 0.78176733 3.61967613 0.00000000 -0.00000000 -2.21651597
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.28970279 53.07491587 55.30320349
|
||
2 0.00000000 0.00000000 0.03671442 -25.76931455 -26.74731791
|
||
3 0.00000000 0.00000000 0.28118648 -31.20392395 -32.72884220
|
||
4 0.00000000 0.00000000 0.00162108 -14.97833662 -15.45308023
|
||
5 1.20560757 0.58614611 0.00000000 0.00000000 0.00000000
|
||
6 -0.58614611 1.20560757 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.30788857 0.05723051 0.00710055
|
||
8 -8.00446587 -3.89163659 0.00000000 0.00000000 0.00000000
|
||
9 3.89163659 -8.00446587 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.22751485 -0.21171863 -0.02912662
|
||
11 0.59365216 0.28862369 0.00000000 0.00000000 0.00000000
|
||
12 -0.28862369 0.59365216 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.67335922 0.01344758 0.03645087
|
||
14 0.00000000 0.00000000 0.00137686 3.45087857 3.57207798
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00083982 -0.00040831 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.00137686 3.45087857 3.57207798
|
||
18 0.00040831 -0.00083982 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.03881644 3.44527093 3.57352847
|
||
20 0.00000000 0.00000000 -0.01793066 3.18619186 3.36870550
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00068350 0.00033231 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.01793066 3.18619186 3.36870550
|
||
24 -0.00033231 0.00068350 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.04976657 3.19035260 3.37164914
|
||
26 4.48829436 2.18213318 0.00000000 0.00000000 0.00000000
|
||
27 -0.97587963 2.00722626 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.03387358 0.04331497 0.00479293
|
||
29 2.00722626 0.97587963 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.00737969 0.97595422 0.00000000 0.00000000 0.00000000
|
||
32 -2.18213318 4.48829436 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.03387358 0.04331497 0.00479293
|
||
34 -0.97595422 2.00737969 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.55488764 0.10085806 0.00774094
|
||
36 0.00000000 0.00000000 -0.24926081 54.42022537 -53.97637000
|
||
37 0.00000000 0.00000000 0.07039210 -26.42054416 26.10383228
|
||
38 0.00000000 0.00000000 0.08900032 -32.00093840 31.94937071
|
||
39 0.00000000 0.00000000 0.14468041 -15.35404688 15.07856009
|
||
40 -0.24653129 -0.11985937 0.00000000 0.00000000 0.00000000
|
||
41 0.11985937 -0.24653129 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.89232055 -0.05735569 0.00569648
|
||
43 1.55907679 0.75799690 0.00000000 0.00000000 0.00000000
|
||
44 -0.75799690 1.55907679 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 5.34138388 0.21222753 -0.02393633
|
||
46 -0.12350808 -0.06004755 0.00000000 0.00000000 0.00000000
|
||
47 0.06004755 -0.12350808 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.47457121 -0.01432488 0.03611233
|
||
49 0.00000000 0.00000000 0.02775002 3.53795373 -3.48604338
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00390544 -0.00189876 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.02775002 3.53795373 -3.48604338
|
||
53 0.00189876 -0.00390544 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.01987670 3.53239010 -3.48762814
|
||
55 0.00000000 0.00000000 -0.02458468 3.26852194 -3.28937129
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00321479 0.00156298 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.02458468 3.26852194 -3.28937129
|
||
59 -0.00156298 0.00321479 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.01628747 3.27275397 -3.29221101
|
||
61 -0.86488761 -0.42049380 0.00000000 0.00000000 0.00000000
|
||
62 0.18805054 -0.38678950 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
|
||
64 -0.38678950 -0.18805054 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.38752438 -0.18840783 0.00000000 0.00000000 0.00000000
|
||
67 0.42049380 -0.86488761 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.30285315 -0.04338710 0.00373318
|
||
69 0.18840783 -0.38752438 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.92250677 -0.10094815 0.00527012
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01052053 -0.06545128 -0.06868715 -0.03354130 -0.11905404
|
||
2 0.00495067 0.00414044 -0.24068679 -0.03904313 -0.02789642
|
||
3 0.00765967 -0.09441290 2.59674443 0.27971016 0.33072898
|
||
4 0.00256538 0.02869628 -2.03626339 -0.32495984 -0.08294464
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69 0.00000000 0.00000000 -0.00005488 0.00011607 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.03998973
|
||
61 62 63 64 65
|
||
1 -14.00643684 -4.59307133 0.00000000 0.00000000 -2.10391529
|
||
2 3.18885471 0.96725258 0.00000000 0.00000000 0.42816634
|
||
3 9.24897234 3.12465471 0.00000000 0.00000000 1.43393260
|
||
4 3.70740789 1.17680346 0.00000000 0.00000000 0.51991876
|
||
5 0.00000000 0.00000000 1.21023807 0.59666367 0.00000000
|
||
6 0.00000000 0.00000000 -0.59666367 1.21023807 0.00000000
|
||
7 0.19000125 -0.96777361 0.00000000 0.00000000 0.59891269
|
||
8 0.00000000 0.00000000 -8.00248942 -3.94533506 0.00000000
|
||
9 0.00000000 0.00000000 3.94533506 -8.00248942 0.00000000
|
||
10 -1.36995852 6.44678423 0.00000000 0.00000000 -3.94745467
|
||
11 0.00000000 0.00000000 0.59132741 0.29153238 0.00000000
|
||
12 0.00000000 0.00000000 -0.29153238 0.59132741 0.00000000
|
||
13 0.09040139 -0.47686765 0.00000000 0.00000000 0.27440847
|
||
14 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00062871 0.00030996 0.00000000
|
||
17 0.54441020 0.20692760 0.00000000 0.00000000 0.09915256
|
||
18 0.00000000 0.00000000 -0.00030996 0.00062871 0.00000000
|
||
19 0.55418077 0.19486982 0.00000000 0.00000000 0.10238501
|
||
20 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00051365 -0.00025324 0.00000000
|
||
23 -0.91084258 -0.32187881 0.00000000 0.00000000 -0.14420030
|
||
24 0.00000000 0.00000000 0.00025324 -0.00051365 0.00000000
|
||
25 -0.91809958 -0.31366525 0.00000000 0.00000000 -0.14990748
|
||
26 0.00000000 0.00000000 4.48783170 2.21256147 0.00000000
|
||
27 0.00000000 0.00000000 -0.98948757 2.00701935 0.00000000
|
||
28 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
|
||
29 0.00000000 0.00000000 2.00701935 0.98948757 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 2.00690124 0.98942934 0.00000000
|
||
32 0.00000000 0.00000000 -2.21256147 4.48783170 0.00000000
|
||
33 0.35066363 -1.62043041 0.00000000 0.00000000 0.99075925
|
||
34 0.00000000 0.00000000 -0.98942934 2.00690124 0.00000000
|
||
35 0.78176733 -3.61967613 0.00000000 0.00000000 2.21651597
|
||
36 -4.49233615 6.49001106 0.00000000 0.00000000 12.60686828
|
||
37 1.09101098 -1.46096611 0.00000000 0.00000000 -2.81044018
|
||
38 2.89033008 -4.30545926 0.00000000 0.00000000 -8.35437567
|
||
39 1.22957255 -1.67640564 0.00000000 0.00000000 -3.33152991
|
||
40 0.00000000 0.00000000 0.19905150 0.09813507 0.00000000
|
||
41 0.00000000 0.00000000 -0.09813507 0.19905150 0.00000000
|
||
42 -0.13215571 0.50553105 0.00000000 0.00000000 -0.30102425
|
||
43 0.00000000 0.00000000 -1.39404113 -0.68728105 0.00000000
|
||
44 0.00000000 0.00000000 0.68728105 -1.39404113 0.00000000
|
||
45 1.00960568 -3.65231980 0.00000000 0.00000000 2.11249644
|
||
46 0.00000000 0.00000000 0.09505496 0.04686337 0.00000000
|
||
47 0.00000000 0.00000000 -0.04686337 0.09505496 0.00000000
|
||
48 -0.07576247 0.22114410 0.00000000 0.00000000 -0.14332082
|
||
49 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00406386 -0.00200354 0.00000000
|
||
52 0.14910136 -0.24794775 0.00000000 0.00000000 -0.51754787
|
||
53 0.00000000 0.00000000 0.00200354 -0.00406386 0.00000000
|
||
54 0.16157714 -0.27904553 0.00000000 0.00000000 -0.50223128
|
||
55 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00328216 0.00161815 0.00000000
|
||
58 -0.27281862 0.41180745 0.00000000 0.00000000 0.83134951
|
||
59 0.00000000 0.00000000 -0.00161815 0.00328216 0.00000000
|
||
60 -0.27963725 0.43874848 0.00000000 0.00000000 0.81947411
|
||
61 0.00000000 0.00000000 0.79119441 0.39006950 0.00000000
|
||
62 0.00000000 0.00000000 -0.17444438 0.35383290 0.00000000
|
||
63 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
|
||
64 0.00000000 0.00000000 0.35383290 0.17444438 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.35309367 0.17407994 0.00000000
|
||
67 0.00000000 0.00000000 -0.39006950 0.79119441 0.00000000
|
||
68 -0.26069008 0.93612564 0.00000000 0.00000000 -0.53760372
|
||
69 0.00000000 0.00000000 -0.17407994 0.35309367 0.00000000
|
||
70 -0.57848293 2.08795379 0.00000000 0.00000000 -1.19852478
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.24926081 54.42022538 53.97636999
|
||
2 0.00000000 0.00000000 0.07039210 -26.42054417 -26.10383227
|
||
3 0.00000000 0.00000000 0.08900032 -32.00093841 -31.94937070
|
||
4 0.00000000 0.00000000 0.14468041 -15.35404688 -15.07856008
|
||
5 0.27384319 0.01240363 0.00000000 0.00000000 0.00000000
|
||
6 -0.01240363 0.27384319 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.89232055 0.05735569 0.00569648
|
||
8 -1.73179869 -0.07844122 0.00000000 0.00000000 0.00000000
|
||
9 0.07844122 -1.73179869 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -5.34138388 -0.21222753 -0.02393633
|
||
11 0.13719089 0.00621401 0.00000000 0.00000000 0.00000000
|
||
12 -0.00621401 0.13719089 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.47457121 0.01432488 0.03611233
|
||
14 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00433810 -0.00019649 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.02775002 3.53795374 3.48604338
|
||
18 0.00019649 -0.00433810 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.01987670 3.53239010 3.48762814
|
||
20 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00357094 0.00016174 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.02458468 3.26852194 3.28937129
|
||
24 -0.00016174 0.00357094 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.01628747 3.27275397 3.29221101
|
||
26 0.96070395 0.04351475 0.00000000 0.00000000 0.00000000
|
||
27 -0.01946039 0.42963987 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
|
||
29 0.42963987 0.01946039 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.43045617 0.01949736 0.00000000 0.00000000 0.00000000
|
||
32 -0.04351475 0.96070395 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.30285315 0.04338710 0.00373318
|
||
34 -0.01949736 0.43045617 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.92250677 0.10094815 0.00527012
|
||
36 0.00000000 0.00000000 -0.28970279 53.07491585 -55.30320351
|
||
37 0.00000000 0.00000000 0.03671442 -25.76931455 26.74731791
|
||
38 0.00000000 0.00000000 0.28118648 -31.20392394 32.72884220
|
||
39 0.00000000 0.00000000 0.00162108 -14.97833662 15.45308024
|
||
40 -1.33917048 -0.06065727 0.00000000 0.00000000 0.00000000
|
||
41 0.06065727 -1.33917048 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.30788857 -0.05723051 0.00710055
|
||
43 8.89123846 0.40272558 0.00000000 0.00000000 0.00000000
|
||
44 -0.40272558 8.89123846 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.22751485 0.21171863 -0.02912662
|
||
46 -0.65941975 -0.02986819 0.00000000 0.00000000 0.00000000
|
||
47 0.02986819 -0.65941975 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.67335922 -0.01344758 0.03645087
|
||
49 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00093286 -0.00004225 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00137686 3.45087857 -3.57207798
|
||
53 0.00004225 -0.00093286 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03881644 3.44527093 -3.57352847
|
||
55 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00075922 0.00003439 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.01793066 3.18619186 -3.36870550
|
||
59 -0.00003439 0.00075922 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.04976657 3.19035260 -3.37164914
|
||
61 -4.98552884 -0.22581781 0.00000000 0.00000000 0.00000000
|
||
62 0.10098879 -2.22959628 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
|
||
64 -2.22959628 -0.10098879 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.22976671 -0.10099651 0.00000000 0.00000000 0.00000000
|
||
67 0.22581781 -4.98552884 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.03387358 -0.04331497 0.00479293
|
||
69 0.10099651 -2.22976671 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.55488764 -0.10085806 0.00774094
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992668
|
||
2 0.04717394
|
||
3 0.25116623
|
||
4 0.35551853
|
||
5 0.44169686
|
||
6 0.47612748
|
||
7 0.47612748
|
||
8 0.54680825
|
||
9 0.54680825
|
||
10 0.63648153
|
||
11 1.12396694
|
||
12 1.22310402
|
||
13 1.78247320
|
||
14 1.82147476
|
||
15 1.82147476
|
||
16 1.89855951
|
||
17 1.89855951
|
||
18 1.97236242
|
||
19 2.06810103
|
||
20 2.06810103
|
||
21 2.06856456
|
||
22 2.06856456
|
||
23 2.09087269
|
||
24 2.11285899
|
||
25 2.11285899
|
||
26 2.11317144
|
||
27 2.11317144
|
||
28 2.15654358
|
||
29 3.04753323
|
||
30 3.14405100
|
||
31 4.40651792
|
||
32 4.42601895
|
||
33 4.42601895
|
||
34 4.48480381
|
||
35 4.48480381
|
||
36 4.59778159
|
||
37 6.05493246
|
||
38 6.05493246
|
||
39 6.05493353
|
||
40 6.05493353
|
||
41 6.05494221
|
||
42 6.05494221
|
||
43 6.05544122
|
||
44 6.08661789
|
||
45 6.08661789
|
||
46 6.08661895
|
||
47 6.08661895
|
||
48 6.08662287
|
||
49 6.08662287
|
||
50 6.08710625
|
||
51 8.12074363
|
||
52 8.12074363
|
||
53 8.12078683
|
||
54 8.12078683
|
||
55 8.12494389
|
||
56 8.16486243
|
||
57 8.16486243
|
||
58 8.16491520
|
||
59 8.16491520
|
||
60 8.17073533
|
||
61 9.63274995
|
||
62 9.69558030
|
||
63 9.69885346
|
||
64 9.69885346
|
||
65 9.71271449
|
||
66 9.74489933
|
||
67 9.74489933
|
||
68 9.79198476
|
||
69 22.20063300
|
||
70 22.68616391
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49992668
|
||
2 0.04717394
|
||
3 0.25116623
|
||
4 0.35551853
|
||
5 0.44169686
|
||
6 0.47612748
|
||
7 0.47612748
|
||
8 0.54680825
|
||
9 0.54680825
|
||
10 0.63648153
|
||
11 1.12396694
|
||
12 1.22310402
|
||
13 1.78247320
|
||
14 1.82147476
|
||
15 1.82147476
|
||
16 1.89855951
|
||
17 1.89855951
|
||
18 1.97236242
|
||
19 2.06810103
|
||
20 2.06810103
|
||
21 2.06856456
|
||
22 2.06856456
|
||
23 2.09087269
|
||
24 2.11285899
|
||
25 2.11285899
|
||
26 2.11317144
|
||
27 2.11317144
|
||
28 2.15654358
|
||
29 3.04753323
|
||
30 3.14405100
|
||
31 4.40651792
|
||
32 4.42601895
|
||
33 4.42601895
|
||
34 4.48480381
|
||
35 4.48480381
|
||
36 4.59778159
|
||
37 6.05493246
|
||
38 6.05493246
|
||
39 6.05493353
|
||
40 6.05493353
|
||
41 6.05494221
|
||
42 6.05494221
|
||
43 6.05544122
|
||
44 6.08661789
|
||
45 6.08661789
|
||
46 6.08661895
|
||
47 6.08661895
|
||
48 6.08662287
|
||
49 6.08662287
|
||
50 6.08710625
|
||
51 8.12074363
|
||
52 8.12074363
|
||
53 8.12078683
|
||
54 8.12078683
|
||
55 8.12494389
|
||
56 8.16486243
|
||
57 8.16486243
|
||
58 8.16491520
|
||
59 8.16491520
|
||
60 8.17073533
|
||
61 9.63274995
|
||
62 9.69558030
|
||
63 9.69885346
|
||
64 9.69885346
|
||
65 9.71271449
|
||
66 9.74489933
|
||
67 9.74489933
|
||
68 9.79198476
|
||
69 22.20063300
|
||
70 22.68616391
|
||
|
||
Total CPU time for UHF = 1.547 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.213 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 | 0.549455 | 14.951441 |
|
||
| 2 | 0.550039 | 14.967321 |
|
||
| 3 | 0.795697 | 21.652015 |
|
||
| 4 | 0.795935 | 21.658498 |
|
||
| 5 | 0.858702 | 23.366477 |
|
||
| 6 | 0.859362 | 23.384435 |
|
||
| 7 | 0.969690 | 26.386618 |
|
||
| 8 | 0.982344 | 26.730946 |
|
||
| 9 | 1.026711 | 27.938228 |
|
||
| 10 | 1.026711 | 27.938228 |
|
||
| 11 | 1.034267 | 28.143831 |
|
||
| 12 | 1.034267 | 28.143831 |
|
||
| 13 | 1.055948 | 28.733813 |
|
||
| 14 | 1.055948 | 28.733813 |
|
||
| 15 | 1.056015 | 28.735632 |
|
||
| 16 | 1.056015 | 28.735632 |
|
||
| 17 | 1.163948 | 31.672625 |
|
||
| 18 | 1.164478 | 31.687061 |
|
||
| 19 | 1.693407 | 46.079959 |
|
||
| 20 | 1.695060 | 46.124939 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603698 -13.603698| 0.026333 0.026333| 0.963622 0.963622| -13.578323 -13.578323|
|
||
| 2| 1.283668 1.283668| -0.764567 -0.764567| 0.981886 0.981886| 0.532950 0.532950|
|
||
| 3| 6.834581 6.834581| -0.179313 -0.179313| 0.993380 0.993380| 6.656456 6.656456|
|
||
| 4| 9.674152 9.674152| -0.977546 -0.977546| 0.968915 0.968915| 8.726992 8.726992|
|
||
| 5| 12.019184 12.019184| -0.368768 -0.368768| 0.986626 0.986626| 11.655347 11.655347|
|
||
| 6| 12.956089 12.956089| -0.300533 -0.300533| 0.989988 0.989988| 12.658565 12.658565|
|
||
| 7| 12.956089 12.956089| -0.300533 -0.300533| 0.989988 0.989988| 12.658565 12.658565|
|
||
| 8| 14.879410 14.879410| -0.574708 -0.574708| 0.978261 0.978261| 14.317196 14.317196|
|
||
| 9| 14.879410 14.879410| -0.574708 -0.574708| 0.978261 0.978261| 14.317196 14.317196|
|
||
| 10| 17.319545 17.319545| -0.584594 -0.584594| 0.957422 0.957422| 16.759842 16.759842|
|
||
| 11| 30.584698 30.584698| -0.495274 -0.495274| 0.745357 0.745357| 30.215542 30.215542|
|
||
| 12| 33.282356 33.282356| -0.376312 -0.376312| 0.453419 0.453419| 33.111728 33.111728|
|
||
| 13| 48.503566 48.503566| -0.880376 -0.880376| 0.663992 0.663992| 47.919003 47.919003|
|
||
| 14| 49.564853 49.564853| -0.850380 -0.850380| 0.945687 0.945687| 48.760659 48.760659|
|
||
| 15| 49.564853 49.564853| -0.850380 -0.850380| 0.945687 0.945687| 48.760659 48.760659|
|
||
| 16| 51.662436 51.662436| -1.056943 -1.056943| 0.931312 0.931312| 50.678091 50.678091|
|
||
| 17| 51.662436 51.662436| -1.056943 -1.056943| 0.931312 0.931312| 50.678091 50.678091|
|
||
| 18| 53.670715 53.670715| -0.979169 -0.979169| 0.809897 0.809897| 52.877690 52.877690|
|
||
| 19| 56.275895 56.275895| -0.569743 -0.569743| 0.954834 0.954834| 55.731885 55.731885|
|
||
| 20| 56.275895 56.275895| -0.569743 -0.569743| 0.954834 0.954834| 55.731885 55.731885|
|
||
| 21| 56.288509 56.288509| -0.540025 -0.540025| 0.948256 0.948256| 55.776426 55.776426|
|
||
| 22| 56.288509 56.288509| -0.540025 -0.540025| 0.948256 0.948256| 55.776426 55.776426|
|
||
| 23| 56.895544 56.895544| -0.678019 -0.678019| 0.875713 0.875713| 56.301793 56.301793|
|
||
| 24| 57.493822 57.493822| -0.669738 -0.669738| 0.950098 0.950098| 56.857505 56.857505|
|
||
| 25| 57.493822 57.493822| -0.669738 -0.669738| 0.950098 0.950098| 56.857505 56.857505|
|
||
| 26| 57.502324 57.502324| -0.641212 -0.641212| 0.943181 0.943181| 56.897545 56.897545|
|
||
| 27| 57.502324 57.502324| -0.641212 -0.641212| 0.943181 0.943181| 56.897545 56.897545|
|
||
| 28| 58.682540 58.682540| -0.860806 -0.860806| 0.711758 0.711758| 58.069854 58.069854|
|
||
| 29| 82.927603 82.927603| 0.449857 0.449857| 0.629563 0.629563| 83.210817 83.210817|
|
||
| 30| 85.553986 85.553986| 1.610210 1.610210| 0.125479 0.125479| 85.756033 85.756033|
|
||
| 31| 119.907460 119.907460| -0.501678 -0.501678| 0.830969 0.830969| 119.490581 119.490581|
|
||
| 32| 120.438110 120.438110| -0.729727 -0.729727| 0.734863 0.734863| 119.901861 119.901861|
|
||
| 33| 120.438110 120.438110| -0.729727 -0.729727| 0.734863 0.734863| 119.901861 119.901861|
|
||
| 34| 122.037728 122.037728| -0.782408 -0.782408| 0.843780 0.843780| 121.377547 121.377547|
|
||
| 35| 122.037728 122.037728| -0.782408 -0.782408| 0.843780 0.843780| 121.377547 121.377547|
|
||
| 36| 125.112010 125.112010| -0.817038 -0.817038| 0.855800 0.855800| 124.412789 124.412789|
|
||
| 37| 164.763104 164.763104| -0.778955 -0.778955| 0.959045 0.959045| 164.016052 164.016052|
|
||
| 38| 164.763104 164.763104| -0.778955 -0.778955| 0.959045 0.959045| 164.016052 164.016052|
|
||
| 39| 164.763133 164.763133| -0.777360 -0.777360| 0.958996 0.958996| 164.017649 164.017649|
|
||
| 40| 164.763133 164.763133| -0.777360 -0.777360| 0.958996 0.958996| 164.017649 164.017649|
|
||
| 41| 164.763370 164.763370| -0.775355 -0.775355| 0.958867 0.958867| 164.019908 164.019908|
|
||
| 42| 164.763370 164.763370| -0.775355 -0.775355| 0.958867 0.958867| 164.019908 164.019908|
|
||
| 43| 164.776948 164.776948| -0.774782 -0.774782| 0.958284 0.958284| 164.034488 164.034488|
|
||
| 44| 165.625309 165.625309| -0.815694 -0.815694| 0.956881 0.956881| 164.844787 164.844787|
|
||
| 45| 165.625309 165.625309| -0.815694 -0.815694| 0.956881 0.956881| 164.844787 164.844787|
|
||
| 46| 165.625338 165.625338| -0.817305 -0.817305| 0.956935 0.956935| 164.843231 164.843231|
|
||
| 47| 165.625338 165.625338| -0.817305 -0.817305| 0.956935 0.956935| 164.843231 164.843231|
|
||
| 48| 165.625444 165.625444| -0.813787 -0.813787| 0.956734 0.956734| 164.846867 164.846867|
|
||
| 49| 165.625444 165.625444| -0.813787 -0.813787| 0.956734 0.956734| 164.846867 164.846867|
|
||
| 50| 165.638598 165.638598| -0.814878 -0.814878| 0.951613 0.951613| 164.863149 164.863149|
|
||
| 51| 220.976690 220.976690| -2.246223 -2.246223| 0.865669 0.865669| 219.032204 219.032204|
|
||
| 52| 220.976690 220.976690| -2.246223 -2.246223| 0.865669 0.865669| 219.032204 219.032204|
|
||
| 53| 220.977865 220.977865| -2.224315 -2.224315| 0.862644 0.862644| 219.059074 219.059074|
|
||
| 54| 220.977865 220.977865| -2.224315 -2.224315| 0.862644 0.862644| 219.059074 219.059074|
|
||
| 55| 221.090985 221.090985| -2.228060 -2.228060| 0.860170 0.860170| 219.174474 219.174474|
|
||
| 56| 222.177223 222.177223| -2.341238 -2.341238| 0.858830 0.858830| 220.166499 220.166499|
|
||
| 57| 222.177223 222.177223| -2.341238 -2.341238| 0.858830 0.858830| 220.166499 220.166499|
|
||
| 58| 222.178659 222.178659| -2.320068 -2.320068| 0.857365 0.857365| 220.189513 220.189513|
|
||
| 59| 222.178659 222.178659| -2.320068 -2.320068| 0.857365 0.857365| 220.189513 220.189513|
|
||
| 60| 222.337033 222.337033| -2.326819 -2.326819| 0.828605 0.828605| 220.409019 220.409019|
|
||
| 61| 262.120477 262.120477| -2.734963 -2.734963| 0.880346 0.880346| 259.712764 259.712764|
|
||
| 62| 263.830178 263.830178| -2.065982 -2.065982| 0.867859 0.867859| 262.037197 262.037197|
|
||
| 63| 263.919245 263.919245| -1.717915 -1.717915| 0.928262 0.928262| 262.324570 262.324570|
|
||
| 64| 263.919245 263.919245| -1.717915 -1.717915| 0.928262 0.928262| 262.324570 262.324570|
|
||
| 65| 264.296423 264.296423| -2.846028 -2.846028| 0.508900 0.508900| 262.848079 262.848079|
|
||
| 66| 265.172217 265.172217| -1.793208 -1.793208| 0.924445 0.924445| 263.514496 263.514496|
|
||
| 67| 265.172217 265.172217| -1.793208 -1.793208| 0.924445 0.924445| 263.514496 263.514496|
|
||
| 68| 266.453477 266.453477| -1.876672 -1.876672| 0.871991 0.871991| 264.817036 264.817036|
|
||
| 69| 604.109994 604.109994| -0.824077 -0.824077| 0.973550 0.973550| 603.307714 603.307714|
|
||
| 70| 617.321963 617.321963| -1.728556 -1.728556| 0.804231 0.804231| 615.931806 615.931806|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.578323 eV
|
||
UG0W0 LUMO energy: 0.532950 eV
|
||
UG0W0 HOMO-LUMO gap : 14.111274 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028345 au
|
||
RPA@UG0W0 correlation energy: -0.028378 au
|
||
GM@UG0W0 total energy : -1.054220 au
|
||
GM@UG0W0 correlation energy: -0.054252 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.349387 | 9.507297 |
|
||
| 2 | 0.349893 | 9.521062 |
|
||
| 3 | 0.484383 | 13.180738 |
|
||
| 4 | 0.486319 | 13.233419 |
|
||
| 5 | 0.577456 | 15.713388 |
|
||
| 6 | 0.590601 | 16.071063 |
|
||
| 7 | 0.603855 | 16.431739 |
|
||
| 8 | 0.603855 | 16.431739 |
|
||
| 9 | 0.612170 | 16.657990 |
|
||
| 10 | 0.612170 | 16.657990 |
|
||
| 11 | 0.691965 | 18.829326 |
|
||
| 12 | 0.694190 | 18.889868 |
|
||
| 13 | 0.862891 | 23.480446 |
|
||
| 14 | 0.862891 | 23.480446 |
|
||
| 15 | 0.863126 | 23.486845 |
|
||
| 16 | 0.863126 | 23.486845 |
|
||
| 17 | 0.897490 | 24.421953 |
|
||
| 18 | 0.899725 | 24.482776 |
|
||
| 19 | 1.243574 | 33.839379 |
|
||
| 20 | 1.243843 | 33.846691 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 -0.515728 0.265976 0.062042
|
||
3 -0.000000 0.000000 -0.306011 0.093643 0.030239
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -1.153934 1.331565 0.512614
|
||
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
8 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
9 -0.818624 1.055994 0.000000 1.785268 0.728591
|
||
10 1.055994 0.818624 -0.000000 1.785268 0.728591
|
||
11 -0.000000 0.000000 -0.358381 0.128437 0.059249
|
||
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.001393 0.009576 0.000000 0.000094 0.000054
|
||
14 0.009576 0.001393 0.000000 0.000094 0.000054
|
||
15 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
16 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 0.000000 0.000000 0.194151 0.037694 0.022610
|
||
19 0.000000 0.000000 -0.001700 0.000003 0.000002
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.507297 eV f = 0.0000 <S**2> = 0.2402
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698563
|
||
1B -> 2B = -0.698563
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.521062 eV f = 0.0620 <S**2> = 0.2571
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698940
|
||
1B -> 2B = 0.698940
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.180738 eV f = 0.0302 <S**2> = 0.9768
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697664
|
||
1B -> 3B = 0.697664
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.233419 eV f = 0.0000 <S**2> = 0.9794
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.697634
|
||
1B -> 3B = 0.697634
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.713388 eV f = 0.5126 <S**2> = 0.9098
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.445847
|
||
1A -> 5A = -0.502509
|
||
1A -> 10A = 0.191520
|
||
1B -> 4B = 0.445847
|
||
1B -> 5B = 0.502509
|
||
1B -> 10B = 0.191520
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.071063 eV f = 0.0000 <S**2> = 0.8732
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.472388
|
||
1A -> 5A = -0.483733
|
||
1A -> 10A = 0.189367
|
||
1B -> 4B = -0.472388
|
||
1B -> 5B = -0.483733
|
||
1B -> 10B = -0.189367
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.431739 eV f = 0.0000 <S**2> = 1.0049
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.699379
|
||
1B -> 6B = -0.690721
|
||
1B -> 7B = -0.115816
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.431739 eV f = 0.0000 <S**2> = 1.0049
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.699379
|
||
1B -> 6B = -0.115816
|
||
1B -> 7B = 0.690721
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.657990 eV f = 0.7286 <S**2> = 0.9966
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.698007
|
||
1B -> 6B = -0.689609
|
||
1B -> 7B = -0.114499
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.657990 eV f = 0.7286 <S**2> = 0.9966
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.698007
|
||
1B -> 6B = 0.114499
|
||
1B -> 7B = -0.689609
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.829326 eV f = 0.0592 <S**2> = 0.9064
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.545113
|
||
1A -> 5A = -0.437654
|
||
1B -> 4B = -0.545113
|
||
1B -> 5B = 0.437654
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.889868 eV f = 0.0000 <S**2> = 0.9002
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.522458
|
||
1A -> 5A = -0.462745
|
||
1A -> 10A = 0.101731
|
||
1B -> 4B = 0.522458
|
||
1B -> 5B = -0.462745
|
||
1B -> 10B = -0.101731
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.480446 eV f = 0.0001 <S**2> = 1.0034
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.696815
|
||
1B -> 9B = -0.696837
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.480446 eV f = 0.0001 <S**2> = 1.0034
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.696815
|
||
1B -> 8B = 0.696837
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.486845 eV f = 0.0000 <S**2> = 0.9952
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.695620
|
||
1B -> 9B = -0.699843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.486845 eV f = 0.0000 <S**2> = 0.9952
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.695620
|
||
1B -> 8B = 0.699843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.421953 eV f = 0.0000 <S**2> = 1.0251
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.206790
|
||
1A -> 10A = 0.672317
|
||
1B -> 5B = 0.206790
|
||
1B -> 10B = -0.672317
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.482776 eV f = 0.0226 <S**2> = 0.9633
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.204153
|
||
1A -> 10A = -0.673217
|
||
1B -> 5B = 0.204153
|
||
1B -> 10B = -0.673217
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.839379 eV f = 0.0000 <S**2> = 1.0053
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701700
|
||
1B -> 11B = 0.701700
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.846691 eV f = 0.0000 <S**2> = 0.9953
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.701244
|
||
1B -> 11B = -0.701244
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.144047
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999675562
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.474 seconds
|
||
|
||
Total CPU time for QuAcK = 18.207 seconds
|
||
|