/Al6Cr6_models/Cr2_1_3 Cr2_1

Title:	/Al6Cr6_models/Cr2_1_3 Cr2_1_3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1719
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	H 54 Al 6 Cr 6 O 43 Zn 2
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

111
/Al6Cr6_models/Cr2_1_3 Cr2_1_3
Zn	-0.265772	0.052972	-0.935437
Zn	-0.280978	0.025655	4.918788
Al	-1.929829	-0.007859	2.042529
Al	-1.972066	2.841217	-0.068899
Al	-2.854966	1.542110	-2.543262
O	-1.228641	1.679408	-1.412931
O	-1.953304	2.821089	-3.587232
O	-2.265047	0.064190	-3.558701
O	-3.645481	0.050829	-1.715620
O	-3.508615	2.691482	-1.155374
O	-4.500623	1.921170	-3.597877
O	-0.219878	0.059204	1.151394
O	-2.653106	1.377857	1.021287
O	-2.889507	4.124979	1.132743
O	-3.494292	-0.045778	3.301335
O	-1.075644	1.280411	3.243904
O	0.796830	-1.463888	5.833363
Cr	0.682147	-1.414504	2.081739
Al	-1.819938	-2.781332	-0.127533
Al	-0.292389	-2.891803	-2.576193
O	-1.181286	-1.574498	-1.447914
O	-1.868639	-2.680045	-3.590169
O	0.681717	-1.624410	-3.598747
O	1.357766	-2.902342	-1.637327
O	-1.019215	-4.086040	-1.244386
O	0.189639	-4.477794	-3.650613
O	-0.138880	-2.754020	0.891176
O	-2.489248	-4.192118	1.076964
O	1.493514	-2.825334	3.408437
O	-0.984064	-1.250082	3.228735
O	0.562122	1.637556	5.879231
Cr	0.568184	1.591126	2.093707
Cr	3.095370	0.151294	-0.092561
Cr	2.366821	1.564905	-2.621065
O	1.662653	0.090056	-1.457256
O	3.026899	0.021114	-3.690521
O	0.734529	1.819239	-3.712562
O	1.497413	3.038000	-1.622614
O	3.855938	1.529418	-1.276262
O	3.448110	2.864775	-3.802735
O	2.144714	1.663213	0.914987
O	4.701274	0.335485	1.201430
O	1.269776	3.047463	3.428561
O	1.281181	0.108436	3.284526
O	-2.097491	0.017883	5.885958
Cr	-0.294867	3.040960	-2.504765
O	-1.106415	4.197929	-1.082419
O	0.245572	4.703608	-3.623222
O	-0.449939	2.934627	1.092095
Cr	2.352473	-1.446196	-2.546801
O	3.780133	-1.363980	-1.142639
O	3.458042	-2.820337	-3.607579
O	2.391793	-1.268919	1.149980
Al	-2.809560	-1.435401	-2.527151
O	-3.422198	-2.601100	-1.133327
O	-4.448924	-1.856745	-3.575506
O	-2.574815	-1.477755	1.092182
H	0.089601	-3.675994	1.125658
H	-3.502062	-1.408986	0.790362
H	-3.625305	1.451978	1.017263
H	0.092333	3.687352	0.778903
H	2.830186	2.295893	1.213485
H	2.751205	-2.113773	0.805775
H	-1.584286	-4.798322	-1.594612
H	-3.990652	-3.363272	-1.340784
H	-2.329685	-3.462786	-3.940174
H	0.675149	-1.567866	-4.571360
H	-1.974100	0.047547	-4.484653
H	3.984605	0.016640	-3.891361
H	0.273888	0.986176	-3.950400
H	-2.419015	3.649579	-3.808484
H	4.705187	-1.316130	-1.459248
H	1.188800	-2.847385	-0.670814
H	-3.906112	0.085843	-0.782842
H	-4.020951	3.474150	-1.424980
H	-1.613760	4.966593	-1.404518
H	1.546485	2.796814	-0.666404
H	4.723117	1.300745	-1.669910
H	2.242111	0.122053	3.477644
H	-1.573577	2.105628	3.416387
H	-1.439210	-2.097171	3.409393
H	-4.089548	0.733826	3.313564
H	-4.095947	-0.816733	3.217051
H	-2.449780	-5.121996	0.776723
H	-3.373023	-4.075702	1.479507
H	-2.253060	-0.680667	6.553494
H	-2.820311	-0.089449	5.226372
H	0.361091	-1.977806	6.542773
H	1.097854	-2.132219	5.171066
H	-0.024997	2.074075	6.529470
H	0.808870	2.343409	5.235261
H	5.044574	-0.502535	1.575542
H	5.487583	0.803874	0.851888
H	3.280539	-2.901466	-4.566990
H	3.419500	-3.730845	-3.249281
H	-4.460460	1.738319	-4.558344
H	-5.302979	1.465174	-3.271608
H	-4.426240	-1.662070	-4.534135
H	-5.260681	-1.428195	-3.236334
H	0.988472	5.227483	-3.260047
H	0.464464	4.541036	-4.563497
H	3.604090	3.757293	-3.431224
H	3.104795	3.004034	-4.709362
H	-3.788378	4.437057	0.907073
H	-2.391525	4.920232	1.409021
H	2.465447	-2.946303	3.332818
H	1.132557	-3.737972	3.410592
H	2.229544	3.248540	3.476948
H	0.842234	3.924815	3.319572
H	0.842548	-5.094227	-3.264427
H	0.419905	-4.381630	-4.595710

MOLECULAR INFO

Charge:	8
Multiplicity:	19
Spin polarization:	18

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.16
System	0.18
Elapsed	0.63

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.26
System	0.17
Elapsed	0.54

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.27
System	0.16
Elapsed	0.52

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.22
System	0.17
Elapsed	0.49

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.21
System	0.16
Elapsed	0.46

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-427.7283	eV
Kinetic Energy	486.4107	eV
Coulomb (Steric+OrbInt) Energy	-61.2745	eV
XC Energy	-504.4153	eV
Solvation	-73.3802	eV
Total Bonding Energy	-580.3877	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00036541001878
Orthogonalized Fragments:	0.00260455490407
SCF:	0.00121166759075

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-34.52396676	-0.31178596	-14.19745409	-42.41932629	2.83581182	76.94329304

S**2

	exact	expectation value
Total S2 (S squared)	90.00000	90.12311

Timing

Factor
Cpu	285492.26
System	26841.01
Elapsed	373341.14

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Timing

Input file