From xiaopeng@astro.ocis.temple.edu Thu Jan 18 21:20:03 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id VAA03920; Thu, 18 Jan 1996 21:17:43 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id VAA07524; Thu, 18 Jan 1996 21:17:43 -0500 (EST) Date: Thu, 18 Jan 1996 21:17:43 -0500 (EST) From: Peking To: ccl Subject: Re: G92 and G92 bugs!!!! Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, Dear nettlers, I posted a question about G94 IRC calculation and got several suggestion. However, the problem still can not be solved. Here is my further calculation and the result I got I rerun the calculation in G92 and still got problem. I attached the original of my input file and the error message here. Please help me to overcome this difficulty :)--- Thanks in advance!!!! %chk=ts5_am_sto_3-21g_gau_92_631 # rhf/6-31g(d) fopt(calcfc, ts,) Test SPARTAN EXPORTED SUN JAN 14 09:55:20 1996 spartan 3-21g* result 0 1 C C,1,R2 H,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 H,1,R5,2,A5,3,D5,0 C,2,R6,1,A6,3,D6,0 H,2,R7,1,A7,6,D7,0 C,6,R8,2,A8,1,D8,0 Cl,7,R9,2,A9,1,D9,0 H,8,R10,6,A10,2,D10,0 H,8,R11,6,A11,10,D11,0 H,8,R12,6,A12,10,D12,0 Variables: R2=1.51554149 R3=1.0795374 R4=1.08218159 R5=1.08204159 R6=1.27737387 R7=1.08395249 R8=1.43892112 R9=2.50452271 R10=1.07578948 R11=1.09586997 R12=1.09208333 A3=112.17404914 A4=109.72969028 A5=105.02337186 A6=127.6229393 A7=118.44653687 A8=149.19812154 A9=92.67676259 A10=115.40813857 A11=104.82973432 A12=107.43881695 D4=-122.44010989 D5=119.53093031 D6=-0.18895215 D7=-179.25987117 D8=-100.48074453 D9=93.00730498 D10=-165.75256864 D11=125.71477728 D12=-124.57001812 --link1-- %chk=ts5_am_sto_3-21g_gau_92_631 %chk=ts5_am_sto_3-21g_gau92_631 # rhf/6-31g(d) freq guess=read geom=checkpoint verify the stationary point 0 1 --link1-- # rhf/6-31g(d) IRC=(rcfc, stepsize=10, maxpoint=20) guess=read geom=checkpoint test ran IRC to see if the TS gotten from LST and TS optimized saddle point connects the starting material to the product. 0 1 the error message this time is OPERATION ON FILE OUT OF RANGE FILEIO: IOPER =2 IFILNO(1)= 575 LEN= 679948 IPOS= 0 Q=806230296 xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ======================================================