From owner-chemistry(+ at +)ccl.net Tue Jan 17 07:28:00 2006 From: "Roger Kevin Robinson r.robinson[-]imperial.ac.uk" To: CCL Subject: CCL:G: g3 Theory Message-Id: <-30531-060117070957-30251-ar9tBHsI5oWy8YJEwBLwzw ~~ server.ccl.net> X-Original-From: Roger Kevin Robinson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 17 Jan 2006 12:07:38 +0000 MIME-Version: 1.0 Sent to CCL by: Roger Kevin Robinson [r.robinson/a\imperial.ac.uk] Hi, Im trying to calculate the enthalpy of formation of methnae using G3 theory as a test case. Everything seems to be going well until the MP2(full)/G3large calculation in step 4 (J.Chem.Phys.,Vol. 109,No. 18 8 November 1998). I have downloaded the g3large basis set off this website - http://chemistry.anl.gov/compmat/g3theory.htm. Basiscally if i try and run this calculation Gaussian crashes. This is the output i get in the console windown **** Segmentation fault! Fault address: 0x3ec00001c03 Fault address is 4312044526595 bytes above the nearest valid mapping boundary, which is at 0x61e4000. You can obtain a view of your program's memory map at the time of the crash by rerunning with the F90_DUMP_MAP environment variable set to a non-empty string. and this is what it says in the outfile. Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.625650 0.625650 0.625650 3 1 0 -0.625650 -0.625650 0.625650 4 1 0 -0.625650 0.625650 -0.625650 5 1 0 0.625650 -0.625650 -0.625650 --------------------------------------------------------------------- Rotational constants (GHZ): 160.1323831 160.1323831 160.1323831 General basis read from cards: (5D, 7F) End of file reading basis center. Error termination via Lnk1e in /opt/gaussian03/g03/l301.exe at Tue Jan 17 07:51 :09 2006. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 1 Scr= 1 and this is my input %chk=Step4e.chk %mem=10MW %nproc=1 # rmp2/gen geom=connectivity Thingy 0 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 H 1 B4 4 A3 2 D2 B1 1.08365759 B2 1.08365759 B3 1.08365759 B4 1.08365759 A1 109.47122063 A2 109.47122063 A3 109.47122063 D1 -120.00000000 D2 -120.00000000 1 2 1.0 3 1.0 4 1.0 5 1.0 2 3 4 5 -H 0 S 3 1.00 0.3386500000D+02 0.2549380000D-01 0.5094790000D+01 0.1903730000D+00 0.1158790000D+01 0.8521610000D+00 S 1 1.00 0.3258400000D+00 0.1000000000D+01 Rest of g3large basis set. Am i using the gen keyword wrong ? Does anyone have any ideas why it may be crashing. Any help would be appreciated. Thanks Roger