Hi,

Recently I tried NBO deletion in HF/aug-cc-pVQZ level and it ends up with following error message:

Read Unf file /scratch/gh404/gaussian/see/trp/mp2/nbo/conf2/Gau-29548.EUF:

Label Gaussian matrix elements IVers= 1 NLab= 2 Version=AM64L-G09RevD.01

Title conf2

NAtoms= 24 NBasis= 1410 NBsUse= 1396 ICharg= 0 Multip= 1 NE= 70 Len12L=8 Len4L=8

Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1

Label ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 994755 LenBuf= 4000 N= -1410 1410 0 0 0

Store file 528 Len= 994755.

Label ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 1968360 LenBuf= 4000 N= 1410 1396 0 0 0

Store file 524 Len= 1968360.

Label NPA CHARGES NI= 0 NR= 1 NTot= 24 LenBuf= 4000 N= 24 0 0 0 0

Recovered energy= -366.258566741 dipole= 0.000000000000 0.000000000000 0.000000000000

Leave Link 612 at Mon May 16 02:32:04 2016, MaxMem= 6815744000 cpu: 11073.0

(Enter /home/gh404/gaussian/g09d01/g09/l502.exe)

Closed shell SCF:

Integral symmetry usage will be decided dynamically.

IVT= 9440959 IEndB= 9440959 NGot= 6815744000 MDV= 6809437711

LenX= 6809437711 LenY= 6806303041

Requested convergence on RMS density matrix=1.00D-08 within 1 cycles.

Requested convergence on MAX density matrix=1.00D-06.

Requested convergence on energy=1.00D-06.

No special actions if energy rises.

Error in input density: TNEA= 34.9093 NAE= 35 TNEB= 34.9093 NBE= 35.

Input densites are not normalized.

Error termination via Lnk1e in /home/gh404/gaussian/g09d01/g09/l502.exe at Mon May 16 02:32:04 2016.

Job cpu time: 4 days 5 hours 10 minutes 56.5 seconds.

File lengths (MBytes): RWF= 1057 Int= 0 D2E= 0 Chk= 31 Scr= 1

I have latest NBO6 binary and the stoichiometry for the molecule is C8H15N. My Link 0 commands are:

%RWF=1,50024MB,2,50024MB,3,50024MB,4,50024MB,5,50024MB,6,200024MB

%nosave

%NProcShared=16

%mem=52000MB

%Chk=conf2.chk

#p hf/aug-cc-pvqz geom=connectivity Integral(Grid=UltraFineGrid) pop=nbo6del

Please suggest me how to get rid of the problem.

Thanks, Anup