/LaYb LaYb

Title:	/LaYb LaYb
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1687
Program:	ADF 2013
Author:	González Fabra, Joan
Formula:	C 50 H 34 La 1 N 5 O 19 Yb 1
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

110
/LaYb LaYb
La	-4.040631	7.786535	11.695616
Yb	-3.799574	4.859352	14.694764
O	-4.831474	3.197343	15.975648
H	-6.373779	7.917438	9.094528
O	-6.205254	2.565561	17.669911
O	-5.368593	6.976912	13.680419
O	-6.022479	9.281574	12.020406
O	-7.068736	10.939576	10.437238
H	-6.442329	10.252622	10.842093
O	-2.330066	3.175818	14.514947
O	-0.369487	2.155787	15.039923
O	-2.684303	7.399801	13.639645
O	-3.025445	9.998433	12.737716
O	-3.165440	12.394194	11.993631
H	-3.357613	11.401400	12.125263
O	-3.912822	8.768195	9.471513
O	-3.269545	8.766863	7.284784
O	-3.682800	5.292528	12.186422
O	-4.980976	3.221858	13.419535
O	-5.282009	0.792584	14.765595
H	-5.050135	1.760831	14.904265
O	-3.538899	6.789643	16.209903
O	-2.899946	4.871734	17.026367
O	-2.729880	6.694232	18.264461
O	-1.434018	8.244314	10.942868
H	-1.566035	9.007800	10.339227
H	-0.924873	8.609680	11.703244
N	-6.066701	5.535207	15.764998
N	-1.227888	5.563799	14.692436
N	-3.283605	6.207239	9.732948
N	-3.042609	6.133532	17.210177
N	-6.258811	6.526791	10.628140
C	-5.754813	3.380593	16.852395
C	-6.377930	4.765223	16.815767
C	-7.256611	5.179550	17.816463
H	-7.459491	4.491035	18.635911
C	-7.812638	6.446347	17.723835
H	-8.470399	6.828389	18.505747
C	-7.526130	7.228674	16.608940
H	-7.951150	8.225317	16.524303
C	-6.663961	6.734405	15.628348
C	-6.325008	7.471139	14.366118
C	-7.103717	8.588344	14.022922
H	-7.951366	8.787191	14.664083
C	-6.970012	9.418824	12.896501
C	-7.954438	10.499045	12.653447
C	-8.916219	10.877535	13.609746
H	-8.913504	10.400151	14.586532
C	-9.858023	11.861465	13.361567
H	-10.581180	12.131561	14.130136
C	-9.865283	12.507112	12.118862
H	-10.605107	13.280190	11.908436
C	-8.927982	12.177570	11.157083
H	-8.902454	12.674249	10.187286
C	-7.959115	11.191689	11.408575
C	-1.093552	3.146519	14.871730
C	-0.469378	4.523250	15.049222
C	0.840239	4.674806	15.506685
H	1.396123	3.777608	15.777187
C	1.367293	5.955912	15.591969
H	2.379449	6.119673	15.964718
C	0.594633	7.036522	15.171477
H	1.007091	8.042763	15.193761
C	-0.701625	6.802147	14.711369
C	-1.591670	7.844936	14.106851
C	-1.192421	9.188344	14.027167
H	-0.261960	9.468478	14.505918
C	-1.977037	10.224321	13.462296
C	-1.565423	11.633592	13.642376
C	-0.579205	12.020105	14.569444
H	-0.152468	11.270840	15.232985
C	-0.163390	13.335283	14.692166
H	0.595148	13.602772	15.426696
C	-0.738126	14.316318	13.873167
H	-0.414203	15.354505	13.956126
C	-1.731253	13.981997	12.970237
H	-2.208519	14.731136	12.338579
C	-2.174518	12.653146	12.856158
C	-3.428607	8.234467	8.387135
C	-3.017514	6.772662	8.548658
C	-2.398397	6.062574	7.523113
H	-2.204674	6.572433	6.580283
C	-2.039485	4.738011	7.760023
H	-1.518469	4.161006	6.994408
C	-2.353899	4.146353	8.979182
H	-2.079331	3.113011	9.184278
C	-3.005425	4.911418	9.950627
C	-3.495972	4.398577	11.265662
C	-3.832827	3.059889	11.359593
H	-3.573640	2.407269	10.533120
C	-4.628092	2.529156	12.418590
C	-5.109410	1.136132	12.330290
C	-5.298093	0.522031	11.076592
H	-5.117020	1.110918	10.178302
C	-5.753894	-0.778847	10.946579
H	-5.905932	-1.214362	9.959392
C	-6.023151	-1.516951	12.106528
H	-6.374947	-2.546958	12.031366
C	-5.852742	-0.945896	13.353366
H	-6.057286	-1.503182	14.267540
C	-5.410661	0.386361	13.504145
C	-6.788446	5.420102	11.179257
H	-6.304423	5.045261	12.081765
C	-7.894557	4.768515	10.640595
H	-8.277230	3.870072	11.124729
C	-8.481775	5.284704	9.489074
H	-9.350660	4.797615	9.042464
C	-7.941119	6.434282	8.917154
H	-8.368746	6.877078	8.017524
C	-6.831333	7.020846	9.515775

MOLECULAR INFO

Charge:	-1
Multiplicity:	2
Spin polarization:	1

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	0.11
Elapsed	0.42

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	0.36
System	0.12
Elapsed	0.56

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	0.19
System	0.11
Elapsed	0.37

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	0.18
System	0.12
Elapsed	0.37

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	0.19
System	0.11
Elapsed	0.38

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	0.38
System	0.12
Elapsed	0.58

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-688.3980	eV
Kinetic Energy	643.1593	eV
Coulomb (Steric+OrbInt) Energy	7.1301	eV
XC Energy	-709.2109	eV
Total Bonding Energy	-747.3195	eV

Fit Test

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


Sum-of-Fragments:	0.00018853221278
Orthogonalized Fragments:	0.00681235683973
SCF:	0.00168202504799

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
439.09836171	111.00732595	278.50365360	243.59495187	-323.21869882	-682.69331358

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75063

Timing

Factor
Cpu	87338.62
System	3794.30
Elapsed	91541.17

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

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

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