From owner-chemistry@ccl.net Thu Feb 23 16:33:01 2012 From: "Reza Shojaei shojaei81.:.gmail.com" To: CCL Subject: CCL:G: single point calculations and g09/l508.exe and g09/l502.exe errors Message-Id: <-46361-120223162054-13978-JS9b6Y1Q5T3Q76NulgrzjQ-#-server.ccl.net> X-Original-From: " Reza Shojaei" Date: Thu, 23 Feb 2012 16:20:52 -0500 Sent to CCL by: " Reza Shojaei" [shojaei81*gmail.com] Dear all, I do single point calculations on Biphenyl by Gaussian 09 using HPC but I have encountered with serious problems and all my attempts failed and I get g09/l508.exe and g09/l502.exe error messages. I have tried different keywords like scf=tight, scf(maxcycle=300), L508, scf=fermi, scf=xqc and scf=qc, but none of them succeed. does someone have any Idea to overcome this problem. your suggestions are highly appreciated.the input file is : %nproc=8 %mem=8gb # b3lyp/aug-cc-pvdz 6d 10f POP=FULL GFINPUT scf=qc Biphenyl twisted b3lyp mometum distribution 0 1 C 0.000000 0.000000 0.723101 C 0.000000 0.000000 -0.723101 C -0.158093 1.217136 1.466542 C -0.158093 -1.217136 -1.466542 C 0.158093 -1.217136 1.466542 C 0.158093 1.217136 -1.466542 C -0.166057 1.211550 2.847549 C 0.166057 -1.211550 2.847549 C -0.166057 -1.211550 -2.847549 C 0.166057 1.211550 -2.847549 C 0.000000 0.000000 3.549464 C 0.000000 0.000000 -3.549464 H -0.309412 2.160499 0.944666 H 0.309412 -2.160499 0.944666 H -0.309412 -2.160499 -0.944666 H 0.309412 2.160499 -0.944666 H -0.304449 2.143962 3.396690 H -0.304449 -2.143962 -3.396690 H 0.304449 2.143962 -3.396690 H 0.304449 -2.143962 3.396690 H 0.000000 0.000000 4.641585 H 0.000000 0.000000 -4.641585 Reza