Subject: Problems on freqency calculations of PCM model in G03

From: "GAO Yi" <chgy!at!ust.hk>
Date: Tue, 8 Jul 2003 12:15:29 +0800 (HKT)

Dear CCLers,

I encounter a problem on l701 when I'm running the FREQ calculations of
PCM model in G03. Would you kindly give some advices?

Best

Yi Gao
Department of Chem
HKUST, HK

Input:
 %mem=200mb
 %chk=achc1.chk
 #p freq(noraman) rb3lyp/6-31g(d) scrf=(pcm,solvent=methanol) geom=allc
 heck

Output:

 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX= -1712.3039 YYYY= -1041.7383 ZZZZ=  -346.5980 XXXY=   -17.9298
 XXXZ=   -14.8633 YYYX=    58.6465 YYYZ=    75.0827 ZZZX=   -18.0436
 ZZZY=    35.9187 XXYY=  -480.3303 XXZZ=  -364.6161 YYZZ=  -268.8508
 XXYZ=    14.9374 YYXZ=     1.2719 ZZXY=    19.0798
 N-N= 8.630549944201D+02 E-N=-3.152893967217D+03  KE= 6.067563047945D+02
  Exact polarizability: 144.726   6.192 129.223   7.834  -2.048 140.577
 Approx polarizability: 146.219   3.930 136.248  12.253  -7.650 176.150
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Sun Jul  6 20:15:38 2003, MaxMem=   26214400 cpu:     
 1.2
 (Enter /home/software/g03/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D1PCM: PCM CHGder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0.
 D2PCM: PCM 2nd derivatives, FixD2E=F I1PDM=0.
 D2PCM-2 allocation failure:  iend,mxcore=  27114695  26069026
 Error termination via Lnk1e in /home/software/g03/l701.exe at Sun Jul  6
20:16:10 2003.
 Job cpu time:  0 days  3 hours 13 minutes 26.6 seconds.
 File lengths (MBytes):  RWF=    264 Int=      0 D2E=      0 Chk=      8
Scr=      1