CCL:G: Inaccurate quadrature in CalDSu.
- From: "Donald Keidel"
<keided01,,student.ucr.edu>
- Subject: CCL:G: Inaccurate quadrature in CalDSu.
- Date: Thu, 20 Aug 2009 19:52:55 -0400
Sent to CCL by: "Donald Keidel" [keided01:-:student.ucr.edu]
Hi,
I am fairly new to Gaussian and I am running some single point calculations. I
am getting the following error in my log file:
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Spurious integrated density or basis function:
NE= 166 NElCor= 0 El error=1.66D+02 rel=1.00D+00 Tolerance=1.00D-03
Shell 59 absolute error=1.91D-04 Tolerance=1.20D-02
Shell 205 signed error=1.64D-04 Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /garibaldi/people-b/applications/g03/l502.exe at
Thu Aug 20 16:27:47 2009.
Job cpu time: 0 days 0 hours 5 minutes 54.7 seconds.
File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 8 Scr=
4
My input is the following:
#b3lyp/cc-pvDZ SCF=Tight Test Pop=MK IOp(6/33=2,6/41=10,6/42=10)
sp
0 1
C 122.5090 60.8510 18.2520
C 122.3550 61.7270 19.4910
C 122.4130 61.0380 20.8460
C 123.2530 59.7670 20.8000
C 124.0860 59.5690 19.5380
C 123.5820 59.7900 18.3160
C 124.4590 59.2180 17.3590
C 124.3160 57.8860 17.4700
C 124.9790 57.2940 16.3110
C 124.6270 55.9590 16.1960
C 125.2890 55.2440 15.1090
C 124.5940 54.0770 14.8670
C 125.4280 52.9880 14.3100
C 124.8570 51.7360 14.4680
C 125.5000 50.8300 13.5020
C 123.0300 61.8600 17.2350
C 121.1330 60.3370 17.8680
C 124.9610 58.3530 19.7810
C 125.2950 58.4910 15.4130
C 125.7210 53.1470 12.8010
O 126.3520 49.9890 14.1580
H 124.7740 53.1550 12.2420
H 126.2560 54.0920 12.6280
H 126.3420 52.3070 12.4570
H 124.3600 59.0010 15.1390
H 125.9500 59.1910 15.9520
H 125.8030 58.1420 14.5010
H 125.6070 58.5340 20.6520
H 124.3260 57.4760 19.9720
H 125.5850 58.1670 18.8950
H 120.7150 59.7500 18.6990
H 120.4700 61.1880 17.6520
H 121.2150 59.7000 16.9750
H 122.2940 62.6680 17.1090
H 123.9810 62.2830 17.5910
H 123.1910 61.3580 16.2690
H 123.8000 57.3460 18.2770
H 125.1220 59.7560 16.6660
H 123.9300 59.7650 21.6670
H 122.5820 58.9020 20.9140
H 122.8340 61.7290 21.5910
H 121.3930 60.7920 21.1760
H 123.1430 62.4940 19.4650
H 121.3920 62.2530 19.4180
H 124.0670 51.4680 15.1850
H 123.5190 53.9660 15.0690
H 126.1900 55.5790 14.5730
H 123.9050 55.4760 16.8710
H 124.6850 60.4460 19.4070
H 122.7600 59.4010 17.7520
H 125.9320 56.8680 16.0770
H 123.9270 55.4840 16.8520
H 126.1650 55.5710 14.5890
H 123.5490 53.9680 15.0670
H 126.3360 53.0640 14.8710
H 124.0880 51.4720 15.1640
H 124.7590 50.2670 12.9730
H 126.0560 51.4100 12.7950
H 125.8540 49.4600 14.8010
I have looked on the web and people have suggested adding guess=INDO. I have
also looked at this molecule in Molden (the .log file output) and it looks fine
to me. Does anyone have any suggestions on how I may proceed?
Thank you for all help and if you require additional information please let me
know.
Don