CCL:G: TDDFT IRIDIUM COMPLEXES



 Sent to CCL by: quartarolo*|*unical.it
 Ciao Enrico,
 
in your input file (opt freq td rhf/gen ..) you are trying to do the optimization of the first excited singlet state and a frequency calculation. Is this you really want? For this job, G03 doens't have analytical gradients. In my experience, firstly you should give the coordinates in a z-matrix form. But since the number of your internal coordinates is 177, above the limit of 50, your calculation is not possible.
 You should try with Gaussian09.
 
If you don't need to optimize the excited state (as I suppose), but only the ground state, remove the keyword td. After that, you have the optimized geometry and eventually real positive frequencies. Now you can run the TD calculation with the optimized new coordinates.
 Other two notes:
 
1) the latest geometry, you posted, it is almost planar! The first was reasonable. 2) in your input file you didn't specify any basis set for C, N, and H. I'm not sure if the default is the 3-21G.
 best regards
 Happy New Year to all CCLers
 Quartarolo Domenico
 University of Calabria, Italy
 ----------------------------------------------------------------
 This message was sent using IMP, the Internet Messaging Program.
 **** Riservatezza / Confidentiality ****
 In ottemperanza al D.Lgs. n. 196 del 30/6/2003 in materia di protezione dei dati
 personali, le informazioni contenute in questo messaggio sono strettamente
 riservate ed esclusivamente indirizzate al destinatario indicato (oppure alla
 persona responsabile di  rimetterlo al destinatario). Vogliate tener presente
 che qualsiasi uso, riproduzione o divulgazione di questo messaggio e' vietato.
 Nel caso in cui aveste ricevuto questo messaggio per errore, vogliate
 cortesemente avvertire il mittente e distruggere il presente  messaggio.