From chemistry-request@ccl.net Sat Apr 3 13:23:19 2004 Received: from mail1.RZ.Uni-Augsburg.DE (mail1.RZ.Uni-Augsburg.DE [137.250.121.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i33INHjs003287 for ; Sat, 3 Apr 2004 13:23:18 -0500 Received: from leopold.physik.uni-augsburg.de ([137.250.80.4]) by mail1.RZ.Uni-Augsburg.DE with esmtp (Exim 4.30) id 1B9pqx-000GW8-54 for chemistry!at!ccl.net; Sat, 03 Apr 2004 20:26:47 +0200 Received: from proteus (pc16ep3.Physik.Uni-Augsburg.DE [137.250.83.142]) by leopold.Physik.Uni-Augsburg.DE (AIX4.3/8.9.3/8.9.1) with ESMTP id UAA56938 for ; Sat, 3 Apr 2004 20:26:42 +0200 Content-Type: text/plain; charset="iso-8859-15" From: Rudolf Herrmann To: CCL Subject: GIAO on radicals? Date: Sat, 3 Apr 2004 20:30:15 +0200 X-Mailer: KMail [version 1.4] MIME-Version: 1.0 Message-Id: <200404032030.15712.rudolf.herrmann!at!physik.uni-augsburg.de> X-Virus-Scanned: 4256a1ebf8297aa234deb22a7b5c54b3 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i33INJjs003291 Hello, I'm using Gaussian03 for calculating NMR chemical shifts. This works fine for singlet states. Whenever I try to calculate a radical (dublet or triplet) the calculation crashes at the same point, independent of the basis set or method (HF or DFT). Is this a known problem? Or what could I do to get a result? I include an example of the final part of the output file. Thank you for your help. Yours, Rudolf. Range of M.O.s used for correlation: 1 186 NBasis= 186 NAE= 52 NBE= 51 NFC= 0 NFV= 0 NROrb= 186 NOA= 52 NOB= 51 NVA= 134 NVB= 135 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moment. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 15 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 14 vectors were produced by pass 5. 11 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 101 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. Operation on file out of range. FileIO: IOper= 2 IFilNo(1)= -592 Len= 52173 IPos= 782595 Q= 1143608712 dumping /fiocom/, unit = 1 NFiles = 87 SizExt = 32768 WInBlk = 512 defal = F LstWrd = 9358848 FType=2 FMxFil=10000 Number 0 0 0 501 502 503 507 508 Base 4420100 1546752 5306880 303104 310784 385536 386560 882688 End 5237248 1720832 9358848 304104 332834 385607 556562 882703 End1 5237248 1720832 9358848 304128 333312 386048 557056 883200 Wr Pntr 4420100 1546752 5306880 303104 310784 385536 386560 882688 Rd Pntr 4420100 1546752 5306880 303104 310784 385536 386560 882688 Length 817148 174080 4051968 1000 22050 71 170002 15 < lots of similar blocks deleted > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 65536 FType=2 FMxFil=10000 Number 0 Base 20480 End 65536 End1 65536 Wr Pntr 20480 Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. -- Dr. Rudolf Herrmann Institute of Physics, University of Augsburg Universitdtsstr. 1 D-86135 Augsburg (Germany) e-mail: rudolf.herrmann!at!physik.uni-augsburg.de