From chemistry-request@server.ccl.net Wed Apr 30 18:30:16 2003 Received: from mail.chem.tamu.edu ([165.91.176.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h3UMUGV10772 for ; Wed, 30 Apr 2003 18:30:16 -0400 Received: from [165.91.178.2] (HELO c1300diyybf) by mail.chem.tamu.edu (CommuniGate Pro SMTP 4.0.6) with SMTP id 749195 for CHEMISTRY@ccl.net; Wed, 30 Apr 2003 17:31:51 -0500 Message-ID: <004201c30f67$fd1473d0$02b25ba5@c1300diyybf> From: "Yubo Fan" To: Subject: Problem with IEFPCM Date: Wed, 30 Apr 2003 17:29:39 -0500 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_003E_01C30F3E.142D7BE0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1158 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 This is a multi-part message in MIME format. ------=_NextPart_000_003E_01C30F3E.142D7BE0 Content-Type: multipart/alternative; boundary="----=_NextPart_001_003F_01C30F3E.142D7BE0" ------=_NextPart_001_003F_01C30F3E.142D7BE0 Content-Type: text/plain; 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name="S_PdCNCH.gjf" Content-Transfer-Encoding: 7bit Content-Disposition: attachment; filename="S_PdCNCH.gjf" %mem=128MB %chk=S_PdCNCH.chk #P mPW1PW91/GEN PSEUDO=Cards GEOM=Check GUESS=Read OPT SCF=(MaxCycle=1024) SCRF=(IEFPCM,Read) Pd(L)(H) (L=bis(l-imidazolyl)-pyridine dicarbene) 1 1 Pd 0 S 3 1.00 0.2787000000D+01 -0.1610239000D+01 0.1965000000D+01 0.1848984000D+01 0.6243000000D+00 0.6037492000D+00 S 4 1.00 0.2787000000D+01 0.1354078000D+01 0.1965000000D+01 -0.1678085000D+01 0.6243000000D+00 -0.8559381000D+00 0.1496000000D+00 0.1020030000D+01 S 1 1.00 0.4360000000D-01 0.1000000000D+01 P 3 1.00 0.5999000000D+01 -0.1034910000D+00 0.1443000000D+01 0.7456952000D+00 0.5264000000D+00 0.3656494000D+00 P 4 1.00 0.5999000000D+01 0.2670153000D-01 0.1443000000D+01 -0.2457828800D+00 0.5264000000D+00 -0.1426049000D-01 0.8990000000D-01 0.7898110300D+00 P 1 1.00 0.2620000000D-01 0.1000000000D+01 D 3 1.00 0.6091000000D+01 0.3761460000D-01 0.1719000000D+01 0.5200479000D+00 0.6056000000D+00 0.5706071000D+00 D 1 1.00 0.1883000000D+00 0.1000000000D+01 F 1 1.00 1.472000000 1.00000000 **** C N 0 6-31G(d') **** 18 19 20 21 22 23 24 25 26 6-31G(d') **** 27 6-31G(d',p') **** Pd 0 LANL2DZ rsolv=3.93 eps=38.93 nodis nocav dump ------=_NextPart_000_003E_01C30F3E.142D7BE0--