From chemistry-request ":at:" server.ccl.net Wed May 29 08:34:14 2002 Received: from relay2.uni-heidelberg.de ([129.206.210.211]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4TCYDC24934 for ; Wed, 29 May 2002 08:34:14 -0400 Received: from akcomba.oci.uni-heidelberg.de (akcomba.oci.uni-heidelberg.de [129.206.40.111]) by relay2.uni-heidelberg.de (8.12.1/8.12.1) with ESMTP id g4TCY7xa017263 for ; Wed, 29 May 2002 14:34:07 +0200 (MET DST) Received: by akcomba.oci.uni-heidelberg.de with Internet Mail Service (5.5.2650.21) id ; Wed, 29 May 2002 14:43:03 +0200 Message-ID: <31404621DE99D3119A16525400E1A5A80B06F5 -x- at -x- akcomba.oci.uni-heidelberg.de> From: "Remenyi, Rainer" To: "'chemistry.,at,.ccl.net'" Subject: CCL:G98 unrecogized IType in G98 Date: Wed, 29 May 2002 14:42:57 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g4TCYEC24935 Dear CCLers, I am running a transition state search with G98 with the following input: ------------------------------------------------------------- % chk=TransState #P B3Lyp/6-31G(d) guess=read iop(6/7=3) scf=(maxcycle=200) opt=QST2 Übergangszustand Edukt -1 1 cu n 1 ncu2 c 2 cn3 1 cncu3 . . . . Übergangszustand Produkt -1 1 cu n 1 ncu2 c 2 cn3 1 cncu3 . . . . --------------------------------------------------------------------------- The job is running, but in the output there is the following message: ---------------------------------------------------------------------------- ----------- ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition TS Reactant Product Derivative Info. ! ---------------------------------------------------------------------------- - ! R1 R(1,2) 1.7853 1.8387 1.8146 estimate D2E/DX2 ! ! R2 R(1,5) 1.9264 1.8775 2.0039 estimate D2E/DX2 ! . . ! D60 D(20,18,19,25) 4.2125 0.8488 19.9158 Unrecognized IType in ! . . -------------------------------------------------------------------- Does anybody know what unrecognized IType means in this case. Thanks, Rainer Rainer Remenyi Anorganisch-Chemisches Institut Im Neuenheimer Feld 270 69120 Heidelberg Germany phone ++ 49 6221 54 8653 fax ++ 49 6221 54 6617 e-mail: remenyi:~at~:akcomba.oci.uni-heidelberg.de