From chemistry-request@www.ccl.net Sat Apr 10 13:17:33 1999 Received: from MIT.EDU (SOUTH-STATION-ANNEX.MIT.EDU [18.72.1.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA00372 Sat, 10 Apr 1999 13:17:32 -0400 (EDT) Received: from DEPARTMENT-OF-ALCHEMY.MIT.EDU by MIT.EDU with SMTP id AA28456; Fri, 9 Apr 99 16:11:34 EDT Received: by department-of-alchemy.mit.edu (8.8.7/4.7) id QAA09783; Fri, 9 Apr 1999 16:11:36 -0400 (EDT) Message-Id: <199904092011.QAA09783@department-of-alchemy.mit.edu> To: chemistry@www.ccl.net Subject: G98: consistency failure Date: Fri, 09 Apr 1999 16:11:36 EDT From: Ning Xie Hi, all, I'm trying to use BLYP/6-311g** to calculate the thermodynamic properties of polyacetylenes (C2H2 to C20H2 or even higher with respect to the number of carbons). The job is terminated shortly after it is started and gives a "consistency failure #2 in CalDSu" message in the log file. I changed the basis set to 6-311g and use SCF=QC and it still does not work. Any suggestion is appreciated. Thank you very much. Regards, ning The last part of the log file is Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Warning! Spurious integrated density: NE= 74 NElCor= 0 Integral= 0.00000 Tolerance=1.00D-03 Consistency failure #2 in CalDSu. Error termination via Lnk1e in /usr2/g98/l502.exe. Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 1 Scr= 1 The input file is: $ RunGauss %mem=8000000 %Chk=C12H2.chk # BLYP/6-311G FOpt SCF Geom=(NoDistance,NoAngle) C12H2 0 1 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 C 0 x6 y6 z6 C 0 x7 y7 z7 C 0 x8 y8 z8 H 0 x9 y9 z9 C 0 x10 y10 z10 C 0 x11 y11 z11 C 0 x12 y12 z12 C 0 x13 y13 z13 H 0 x14 y14 z14 x1 -0.323 x2 -0.323 x3 -0.323 x4 -0.323 x5 -0.323 x6 -0.323 x7 -0.323 x8 -0.323 x9 -0.323 x10 -0.323 x11 -0.323 x12 -0.323 x13 -0.323 x14 -0.323 y1 -0.264 y2 0.948 y3 2.160 y4 3.372 y5 4.584 y6 5.796 y7 7.008 y8 8.220 y9 9.310 y10 -1.477 y11 -2.689 y12 -3.901 y13 -5.113 y14 -6.203 z1 -0.067 z2 -0.067 z3 -0.067 z4 -0.067 z5 -0.067 z6 -0.067 z7 -0.067 z8 -0.067 z9 -0.067 z10 -0.067 z11 -0.067 z12 -0.067 z13 -0.067 z14 -0.067 --link1-- %Chk=C12H2.chk #P RBLYP/6-311G** GEOM=ALLCHECK GUESS=READ Freq C12H2 0 1