Mr. Maji,

Please find as attachment an example of quantum chemical computation of crystal of CuII-complex, having relatively small number of atoms.

But  you should  recognize with the ability of the differennt theoretical methods, towards computation of metal-containing objects, however. Because of the '31G*' cannnot provide you the requested theoretical info. An example for reference source and information is one of our more recent books, focusing the attention on applied aspects of the quantum chemistry of even more complex systems, than CuII-containing ones, containing as well a maximum representative reference part, which would be usefull as well:    

1. B.Ivanova, M. Spiteller, Theoretical design for environmental sorption processes of actinides, LAP Lambert Academic Publishing - ISBN: 978-3-659-63487-1, 2014, pp. 1- 268. 

In general, a comprehensive theoretical background of the quantum chemical methods, you may find the volumes of the:

2. PvR Schleyer, P. Schreiner (Eds.-in-Chief), N. Allinger, T. Clark, J. Gasteiger,

P. Kollman, H. Schaefer III (Eds.), Encyclopedia of Computational Chemistry,

Wiley, Vols. 1–3, Wiley (1998) West Sussex, pp. 1–812, 812–1520 and 1521–2300. 

Hi Ram,

the problem is probably the initial structure. Try to perform a semi-empirical calculation first and then proceed with the DFT. DFT is very sensitive to crystals distortions.

Best regards,

Nikos   

Use gauss view for drawing structure for complexes and use it as input file than run into gaussion 9 software use b3lyp/lan2dz basis set

may be you will be succeeded 

Check if you have Cu (I) or Cu (II) and revise the multiplicity in the input file. Wrong multiplicity may be the reason for an immediately terminated job.