CCL:G: Gaussian TDDFT calculations Ir(ppy)3 an Iridium complex for OLEDs

 Sent to CCL by: Johannes Poms [poms__student.tugraz.at]
 
 Sent to CCL by: "Enrico  D Ortenzio" [enrico.dortenzio]^[hotmail.it]
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   Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
                    30-Dec-2011
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   %chk=C:\Users\Enrico D\Desktop\Gaussian\Results\iRIDIUM OLED1.chk
   Default route:  MaxDisk=4gb
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   # opt b3lyp/3-21g geom=connectivity
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 -> >   Ir                   -0.764     0.995    -1.7816
 Iridium!
 
   Number of steps in this run= 366 maximum allowed number of steps= 366.
 
 Probably more steps needed
 
   [snip]
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   Rotational constants (GHZ):      0.1309462      0.1155067      0.1031387
 
 Really the end of your log file?
 My logfile states:
  "Standard basis: 3-21G (6D, 7F)
  3-21G basis sets are only available up to Xe."
 So you are requesting the 3-21G basis set but Iridium is not included.
 Check the manual http://www.gaussian.com/g_tech/g_ur/m_basis_sets.htm
So use an appropriate basis set, preferable with an ECP. They are built-in or specified explicitly with the gen keyword. Do not mix pure and cartesian functions. Probably you will get a better geometry and starting point of the wavefunction. Than increase basis set size and level of theory of the calculation. 
 Good luck,
 Johannes Poms