Subject: Gaussian98 problem 'spurious integrated density'

From: Dave Price <[email-masked]>
Date: Mon, 29 Oct 2001 17:59:57 -0100

Fellow computational chemists,
	I get the following error with g98 A9 on an SGI Origin2000
under Irix 6.5.10.  To save bandwidth I have not included the whole
file,
but the last few lines, which incorporate the error are as follows-

 Self energy of the charges =         6.9414866430
 MM   energy of the charges =         0.0000000000
 Nuclear-Charge attraction  =       161.7275946561
   231 basis functions      509 primitive gaussians
    55 alpha electrons       53 beta electrons
       nuclear repulsion energy       760.7391252112 Hartrees.
 Nuclear repulsion after solvent point charges=      929.4082065103
Hartrees.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=    2145 NPrTT=   13643 LenC2=    2102 LenP2D=   
9399.
 LDataN:  DoStor=F MaxTD1= 8 Len=  415
 LDataN:  DoStor=T MaxTD1= 8 Len=  415
 NBasis=   231 RedAO= T  NBF=   231
 NBsUse=   230 1.00D-04 NBFU=   230
 Projected Huckel Guess.
 <S**2> of initial guess= 2.0000
 Requested convergence on RMS density matrix=1.00D-04 within1000
cycles.
 Requested convergence on MAX density matrix=1.00D-02.
 Requested convergence on             energy=5.00D-05.
 Virtual orbitals will be shifted by   0.200 hartree.
 No pruned grid is available for atomic number  92.
 Warning!  Spurious integrated density:
 NE=  108 NElCor=    0 Integral=  107.18081 Tolerance=1.00D-03
 Consistency failure #2 in CalDSu.
 Error termination via Lnk1e in /home/chem/scsprida/g98/l502.exe.
 Job cpu time:  0 days  0 hours 13 minutes  5.1 seconds.
 File lengths (MBytes):  RWF=   59 Int=    0 D2E=    0 Chk=    2
Scr=    1

Any help?  Gaussian have not even acknowledged my request for help.
	Cheers,
		Dave

-- 
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Dr. David W. Price MA CChem MRSC      Tel: +44 (0)118 9875123  extn
7415
Department of Chemistry,              Fax: +44 (0)118 9316331
University of Reading,                mailto:[email-masked]
Whiteknights, 
READING
RG6 6AD 
U.K.
 
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