From owner-chemistry@ccl.net Mon Mar 20 21:13:00 2006 From: "Robinson, James James.Robinson%%evotec.com" To: CCL Subject: CCL:G: modredundant with molecular mechanics Message-Id: <-31252-060320211204-32617-h65nYlogQQrtNsJG9qauQg##server.ccl.net> X-Original-From: "Robinson, James" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Tue, 21 Mar 2006 02:12:07 -0000 MIME-Version: 1.0 Sent to CCL by: "Robinson, James" [James.Robinson|evotec.com] Use #opt=(z-matrix) nosymm ; instead of scan keyword. James -----Original Message----- > From: owner-chemistry|*|ccl.net [mailto:owner-chemistry|*|ccl.net] Sent: 21 March 2006 00:35 To: Robinson, James Subject: CCL:G: modredundant with molecular mechanics Sent to CCL by: Roger Kevin Robinson [r.robinson,imperial.ac.uk] Hi, Im trying to rotate the methyl group on CH2CCH3 using the scan option. My input file is listed below. I've associated the hydrogens on the methyl together and then tried to rotate it. However I dont think the group is completely rotated because the results I am getting do not show a high enough change in energy and because it just looks wrong when I load the .log file into gaussview. Can any one tell me what im doing wrong ? Thansk Roger %chk=/home2/rkr79/gaussian/C7H7OO/scans/t-C3H51.chk %mem=6MW %nproc=1 # scan ub3lyp/6-31g(d,p) geom=connectivity Title Card Required 0 2 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 C 4 B4 1 A3 3 D2 H 5 B5 4 A4 1 D3 H 5 B6 4 A5 6 D4 H 5 B7 4 A6 6 D5 B1 1.07947785 B2 1.07429198 B3 1.32536491 B4 1.48887310 B5 1.08760730 B6 1.08476175 B7 1.08474310 A1 116.55338488 A2 121.66621285 A3 136.00396434 A4 110.81891406 A5 110.80676392 A6 110.80788943 D1 -179.97841932 D2 -179.94904922 D3 -0.70235405 s 23 15.0 D4 119.49414900 D5 -120.86797802 1 2 1.0 3 1.0 4 2.0 2 3 4 5 1.0 5 6 1.0 7 1.0 8 1.0 6 7 8http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt