Check the basis set used for Ru.

thank you Vlad Gun'ko for your reply.

Regarding the calculation I usually use Gaussian 03 with DFT method. the level is B3LYP/Lanl2dz. But, when I noticed the failure, I tried others methods and basis set. For example I tried HF/lanl2dz, B3PW91/lanl2dz and MP2/Lanl2dz. I also tried STO3G with HF and DFT methods. Finally, I tried a separated basis where I used Lanl2dz for Ru and 6-31G(d) for the remaining atoms. I always obtained the same information of failure.

what basis set do you suggest me?

best regards

Mr. Bamba,

Problems, which can occur with NLMOs computing of complexes can be a result, due to use of Cartesian basis set/s, furthermone not only one, thus causing for transformation into spherical coordinates. But this is not associated with the types metal ion as you have posted in your question (below is computed Ru+, M062X/SDD). On the other hand, if you have obtained computations with Fe, should not have problem with Ru. You can check your links and *.chk

In context of matrix tranformation you can pay attention to ref. 1:

[Ref. 1] A. Reed, Frank Weinhold, Natural localized molecular orbitals, The Journal of Chemical Physics 83, 1736 (1985)

NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

....................................................

Line of Centers Hybrid 1 Hybrid 2

--------------- ------------------- ------------------

NBO Theta Phi Theta Phi Dev Theta Phi Dev

========================================================================================

None exceeding thresholds

Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

Threshold for printing: 0.25 kcal/mol

E(2) E(j)-E(i) F(i,j)

Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.

===================================================================================================

within unit 1

None above threshold

Natural Bond Orbitals (Summary):

Principal Delocalizations

NBO Occupancy Energy (geminal,vicinal,remote)

====================================================================================

Molecular unit 1 (Ru)

1. CR ( 1)Ru 1 0.99996 -3.26742

2. CR ( 2)Ru 1 0.99999 -2.13387

3. CR ( 3)Ru 1 1.00000 -2.11981

4. CR ( 4)Ru 1 1.00000 -2.06911

5. LP ( 1)Ru 1 1.00000 -0.48037

6. LP ( 2)Ru 1 1.00000 -0.52519

..................................................................

32. RY*( 19)Ru 1 0.00000 0.15514

33. RY*( 20)Ru 1 0.00000 0.15196

34. RY*( 21)Ru 1 0.00000 0.13864

35. RY*( 22)Ru 1 0.00000 0.14643

36. RY*( 23)Ru 1 0.00000 0.12521

37. RY*( 24)Ru 1 0.00000 0.12365

38. RY*( 25)Ru 1 0.00000 -0.31725

39. RY*( 26)Ru 1 0.00000 0.05006

-------------------------------

Total Lewis 20.99995 ( 99.9998%)

Valence non-Lewis 0.00004 ( 0.0002%)

Rydberg non-Lewis 0.00001 ( 0.0001%)

-------------------------------

Total unit 1 21.00000 (100.0000%)

Charge unit 1 1.00000

NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:

Maximum off-diagonal element of DM in NLMO basis: 1.99D-12 NIter= 14

Hybridization/Polarization Analysis of NLMOs in NAO Basis, Beta Spin:

NLMO/Occupancy/Percent from Parent NBO/ Atomic Hybrid Contributions

-------------------------------------------------------------------------------

1. (1.00000) 99.9961% CR ( 1)Ru 1

100.000% Ru 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%)

2. (1.00000) 99.9991% CR ( 2)Ru 1

100.000% Ru 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)

3. (1.00000) 99.9998% CR ( 3)Ru 1

100.000% Ru 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)

4. (1.00000) 99.9999% CR ( 4)Ru 1

100.000% Ru 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%)

5. (1.00000) 100.0000% LP ( 1)Ru 1

100.000% Ru 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%)

6. (1.00000) 100.0000% LP ( 2)Ru 1

100.000% Ru 1 s( 0.16%)p 0.00( 0.00%)d99.99( 99.84%)

7. (1.00000) 100.0000% LP ( 3)Ru 1

100.000% Ru 1 s( 2.98%)p 0.00( 0.00%)d32.57( 97.02%)

..........................................................................

Density matrix has only Abelian symmetry.

Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.

Defaulting to unpruned grid for atomic number 44.

***** Axes restored to original set *****

#rhf/3-21g pop=nboread

Dear Bojidarka B. Ivanova and Dr.Ramasamy Naicker Karunathan,

I'm thanking you for your replies. As you suggest me, I have tried all methods and none of them work out so far. however, since I went  on my investigation, I chanced on a web page that talked about the same issue. the authors also give the solution that I don't understand. may someone help me understand it?

here is the link that you can visit. http://ccl.net/chemistry/resources/messages/2013/02/19.001-dir/index.html

for those who can not open the page, I copy the conversation below.

From: sobereva

Subject: CCL:G: problem with NLMO-NBO calculations.

Date: Tue, 19 Feb 2013 13:56:50 +0800 (CST)

Hello,

This is a well-known limitation of NLMO analysis in NBO 3.1, which is embedded in Gaussian as L607 module. To address this problem, you should inspect occupation number of each NBO, and try to alter the atom sequence in Gaussian input file so that the NBO with the highest occupation number could be present at the beginning of the NBO list.

This limitation is not existed in later versions of NBO, e.g. NBO 5.0, unfortunately they are not free of charge.

Best wishes,

Tian Lu

--- On Mon, 2/18/13, Bijan Mondal mondal.bijan[*]gmail.com wrote:

From: Bijan Mondal mondal.bijan[*]gmail.com

Subject: CCL: problem with NLMO-NBO calculations.

To: "Lu, Tian "

Date: Monday, February 18, 2013, 2:18 PM

Dear Users,

I want to calculate bond multiplicity of the compound of my interest.

I incorporated pop=NBOread in the route section and putted the following lines after mentioning the basis set.

$nbo bndidx nlmo $end

I used BP86/def2-SVP basis set. My system contains Ru, C, B, H, O elements and I applied effective core potential on Ru atom with the keyword guess=read.

But I am unable to see the result and my calculations ended up with the following lines.

NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:

Highest occupied NBOs are not at the beginning of the NBO list;

The NLMO program is not currently set up to handle this.

Could you please tell me what is the problem and how to solve it?

Thank you very much.

With best regards,

Bijan

--

"There are no such electron-deficient compounds,

only theory-deficient chemists." -- R.E. Rundle

Bijan Mondal

Research Scholar

Mob: 7667156593

Department of Chemistry

I.I.T Madras

Chennai

all my best

Hi, Mr. Kafoumba Bamba

Tube the same problem weeks ago and I can solve it, what happens is that the system does not read orthogonal cordenadas for that reason the system does not finish the desired calculation this is what it should do:

1. these are the phrases you should put

Method / set bace nosymm guess = (save, biorthogonalize) pop = (nbo, savenlmo)

2. and its heavy atom in this case the Ru must place it at the end of the list of orientation. And ready this is what to do

regards

Dear Alejandro Martinez,

I actually thank you very much for your help. I've tried many times your method and I found it successful. so thank you. but when I was writing the key words, I didn't add "set bace".

besides, would you tell me were you get those informations? I want now to understand the meaning of these words.

best regards

Mr Kafoumba Bamba good when I refer to "set base" I mean that you can use the set of bases that gaussian offers, I personally recommend you use lanl2dz for heavy metals, ie to metals much higher than 30 electrons and 6-311g For the rest of atoms.

Hello Mr. G Naresh Reddy could show the header of your input file, so that you can know what you want to calculate so that you can answer your question.

regards

mr Kafoumba Bamba look 

Biorthogonalize

For an unrestricted guess, biorthogonalize the α and β MOs to maximally pair electrons of opposite spin. Done automatically when a UHF wavefunction is read-in as a guess for ROHF. This option is also useful in the combination of Guess=(BiOrth,Read,Only,Save) to replace the canonical UHF orbitals with ones which have alpha and beta orbitals matched up as much as possible for viewing in GaussView or other visualization packages.

Hi Alejandro,

Even I was stuck with NLMO using NBO version 3.1...I tried the keywords suggested by you but no use. I get the following error:

ighest occupied NBOs are not at the beginning of the NBO list;

The NLMO program is not currently set up to handle this.

My input reads as follows:

# rb3lyp/6-311++g(d,p) nosymm guess = (save, biorthogonalize) pop = (nbo, savenlmo)

please kindly help me to resolve this issue...

Dear Ajmala,

This problem is solved by modifying the atom order. Try to put first the more electronegative atoms or atoms that could have important delocalization or interactions with lone pairs.

In order to change the list of atoms, you can use Connection option in gaussview.

I hope it helps you,

Best regards,

Joaquim Rius

Thank Joaquim,

Actually in my structure atoms are arranged in the decreasing order of electronegativity itself. What are the other things that I should take care?? I tried some reaarangements...but the error still persists...

Please suggest something

Dear Ajmala,

Can I see the input? It would be faster to check it. If you want, you can send it to me via message and .gif .