/B3LYP/PrGd/Exp/FAIL FAIL

ATOM INFO

Atomic coordinates [Å]

110
/B3LYP/PrGd/Exp/FAIL FAIL
Gd	-9.625700	16.050100	37.205300
Pr	-10.031700	18.707800	34.180500
O	-12.112500	15.583800	38.049700
O	-10.032400	18.447100	36.807400
O	-8.718200	20.524100	35.504100
O	-10.488100	13.936000	36.324700
O	-9.691900	14.912400	39.278700
O	-8.283800	16.894600	35.392600
O	-11.497300	20.558100	34.470600
O	-10.984600	16.438600	35.288400
O	-9.274500	20.109100	32.486300
O	-7.802700	14.527500	36.942500
O	-9.532900	16.739500	32.590400
O	-10.081100	14.803100	41.520400
O	-11.514300	11.780700	37.830100
H	-11.419400	11.038900	38.456600
O	-7.822000	20.967300	30.959000
O	-7.147400	22.333400	34.728900
H	-7.677800	21.463300	34.804700
O	-13.504800	21.639300	34.426200
O	-7.268600	12.408600	38.209800
H	-7.742600	13.249700	37.896600
O	-11.356100	17.856200	32.115800
O	-10.747000	16.159900	30.834700
N	-7.434800	18.451400	33.437500
N	-10.247900	17.495600	39.217600
N	-7.415200	17.133900	38.321700
N	-12.655800	18.218600	34.548300
N	-10.553100	16.894600	31.809100
C	-7.132900	16.573600	34.914000
C	-4.822800	18.401900	32.473300
H	-3.790300	18.392300	32.119100
C	-6.565200	17.527600	33.898000
C	-10.489100	18.815800	39.091400
C	-5.745800	19.306500	31.957100
H	-5.511500	20.026900	31.174000
C	-6.401300	15.420500	35.240300
H	-5.482400	15.263900	34.688700
C	-10.402100	16.887800	40.403400
C	-11.537100	13.635800	35.677400
C	-10.149200	19.348700	37.731600
C	-10.032100	15.402300	40.438300
C	-8.777100	22.687500	36.486200
C	-7.047500	19.295100	32.467300
C	-9.154000	21.258000	36.473100
C	-9.871400	20.704300	37.575200
H	-10.051400	21.351200	38.428200
C	-6.766500	14.420900	36.170600
C	-10.864400	17.572200	41.529200
H	-10.974100	17.022900	42.463400
C	-7.352400	24.502500	35.646000
H	-6.565200	24.821800	34.962300
C	-13.466000	19.257900	34.326700
C	-9.005800	24.960800	37.360400
H	-9.512700	25.668400	38.017000
C	-12.000600	9.908000	36.374600
H	-11.938700	9.219400	37.221800
C	-11.854900	12.179300	35.501800
C	-12.140400	15.950300	34.996600
C	-6.238100	12.254800	37.358800
C	-5.237800	17.490600	33.444600
H	-4.530300	16.771900	33.853900
C	-5.942300	13.194300	36.322200
C	-14.833200	19.092000	34.075700
H	-15.442100	19.981100	33.914300
C	-11.173200	18.927700	41.398700
H	-11.562700	19.491000	42.248700
C	-9.392500	23.627500	37.339700
H	-10.218200	23.306300	37.974300
C	-7.970100	25.391800	36.513900
H	-7.658600	26.438300	36.523200
C	-6.892800	18.303800	37.903400
C	-12.411200	10.315800	34.023000
H	-12.648300	9.948200	33.024300
C	-7.756100	23.153800	35.602800
C	-12.789600	20.627700	34.405000
C	-11.771600	11.274300	36.584000
C	-10.973300	19.564900	40.174200
H	-11.202800	20.622800	40.055600
C	-13.154000	16.966400	34.568300
C	-12.190300	11.677700	34.235500
H	-12.240700	12.377300	33.399600
C	-14.504900	16.714400	34.302500
H	-14.896100	15.697700	34.308300
C	-15.349100	17.797500	34.041500
H	-16.405500	17.626200	33.827200
C	-8.123300	20.225300	31.901700
C	-5.431300	11.110300	37.523200
H	-5.685500	10.424900	38.332600
C	-6.790000	16.487700	39.326000
C	-12.453800	14.587500	35.133900
H	-13.403400	14.220100	34.750700
C	-5.747700	18.867700	38.467900
C	-12.311000	9.431200	35.100300
H	-12.477800	8.362700	34.953400
C	-5.640900	16.979400	39.944700
C	-4.073900	11.763000	35.629100
H	-3.247600	11.567400	34.945100
C	-4.855800	12.898900	35.469100
H	-4.627600	13.571800	34.643800
C	-5.109000	18.193800	39.508600
C	-4.363900	10.868000	36.672000
H	-3.755000	9.972300	36.810400
H	-12.578200	15.170400	37.287400
H	-11.771900	14.821400	38.566400
H	-7.238100	15.541700	39.635900
H	-5.177800	16.412500	40.752500
H	-4.211000	18.606900	39.971300
H	-5.372200	19.818000	38.088400
H	-7.416300	18.798200	37.082500

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-691.2315	eV
Kinetic Energy	822.0399	eV
Coulomb (Steric+OrbInt) Energy	-149.2062	eV
XC Energy	-879.8840	eV
Total Bonding Energy	-898.2817	eV

Fit Test

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


Sum-of-Fragments:	0.00000185842902
Orthogonalized Fragments:	0.00008799403868
SCF:	0.00004022841941

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2297.53770382	1068.35513868	1835.93000640	861.27082172	-3319.84568620	-3158.80852553

S**2

	exact	expectation value
Total S2 (S squared)	24.75000	24.75833

Report data

This HTML file

Title:	/B3LYP/PrGd/Exp/FAIL FAIL
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/8735
Program:	ADF 2017
Author:	González Fabra, Joan
Formula:	C 50 H 34 Gd 1 N 5 O 19 Pr 1
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2