G98: consistency failure
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