From owner-chemistry@ccl.net Fri Apr 5 06:55:00 2013 From: "Sergio Manzetti sergio.manzetti(_)gmx.com" To: CCL Subject: CCL:G: Error in Gaussian 03 Message-Id: <-48532-130405054409-22337-up8sq4Sww+3xLge/1mgXww!=!server.ccl.net> X-Original-From: "Sergio Manzetti" Content-Type: multipart/alternative; boundary="========GMXBoundary263351365155020318085" Date: Fri, 05 Apr 2013 11:43:38 +0200 MIME-Version: 1.0 Sent to CCL by: "Sergio Manzetti" [sergio.manzetti**gmx.com] --========GMXBoundary263351365155020318085 Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: 8bit Dear all, running a single point calculation with frequencies, at the cc-aug-pVQZ level of theory, I got this error message: **** Warning!!: The smallest alpha delta epsilon is 0.93132055D-01 Leave Link 801 at Tue Apr 2 10:15:50 2013, MaxMem= 1048576000 cpu: 0.8 (Enter /home/maaren/Gaussian64/g03/l1101.exe) Using compressed storage, NAtomX= 37. Will process 38 centers per pass. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Leave Link 1101 at Tue Apr 2 10:17:13 2013, MaxMem= 1048576000 cpu: 272.5 (Enter /home/maaren/Gaussian64/g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Tue Apr 2 10:17:22 2013, MaxMem= 1048576000 cpu: 7.3 (Enter /home/maaren/Gaussian64/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 37. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1048575702. G2DrvN: will do 19 centers at a time, making 2 passes doing MaxLOS=4. G2DrvN: IPasSy=1 do centers 0 through 18. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. G2DrvN: IPasSy=1 do centers 19 through 37. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0. FoFDir/FoFCou used for L=0 through L=4. Leave Link 1110 at Thu Apr 4 15:24:03 2013, MaxMem= 1048576000 cpu: 764534.5 Internal input file was deleted! Error termination via Lnk1e at Thu Apr 4 15:24:08 2013. What does this imply, and which measure can be made to correct it? Cheers Sergio --========GMXBoundary263351365155020318085 Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable Dear all= , running a single point calculation with frequencies, at the cc-aug-pVQZ l= evel of theory, I got this error message:


 **** Warni= ng!!: The smallest alpha delta epsilon is  0.93132055D-01

&= nbsp;Leave Link  801 at Tue Apr  2 10:15:50 2013, MaxMem=3D 10485= 76000 cpu:       0.8
 (Enter /home/= maaren/Gaussian64/g03/l1101.exe)
 Using compressed storage, NAtom= X=3D    37.
 Will process  38 centers per pas= s.
 PrsmSu:  requested number of processors reduced to: = ;  3 ShMem   1 Linda.
 Leave Link 1101 at Tue Apr&= nbsp; 2 10:17:13 2013, MaxMem=3D 1048576000 cpu:     27= 2.5
 (Enter /home/maaren/Gaussian64/g03/l1102.exe)
 Use= density number 0.
 Symmetrizing basis deriv contribution to pola= r:
 IMax=3D3 JMax=3D2 DiffMx=3D 0.00D+00
 Leave Link 11= 02 at Tue Apr  2 10:17:22 2013, MaxMem=3D 1048576000 cpu:  &= nbsp;    7.3
 (Enter /home/maaren/Gaussian64/g03/l= 1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=3D &nbs= p;  37.
 Integral derivatives from FoFDir, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFDir.
 G2= DrvN: MDV=3D    1048575702.
 G2DrvN: will do =   19 centers at a time, making    2 passes doing MaxLOS= =3D4.
 G2DrvN:  IPasSy=3D1 do centers   0 through&= nbsp; 18.
 Calling FoFCou, ICntrl=3D  3507 FMM=3DF I1Cent=3D=    0.
 FoFCou: FMM=3DF IPFlag=3D    = ;       0 FMFlag=3D    &n= bsp;      0 FMFlg1=3D     = ;      0
 NFxFlg=3D   &nb= sp;       0 DoJE=3DF BraDBF=3DF KetDBF=3DF Fu= lRan=3DT.
 Symmetry not used in FoFCou.
 G2DrvN:  = IPasSy=3D1 do centers  19 through  37.
 Calling FoFCou,= ICntrl=3D  3507 FMM=3DF I1Cent=3D   0.
 FoFDir/Fo= FCou used for L=3D0 through L=3D4.
 Leave Link 1110 at Thu Apr&nb= sp; 4 15:24:03 2013, MaxMem=3D 1048576000 cpu:  764534.5
 In= ternal input file was deleted!
 Error termination via Lnk1e at Th= u Apr  4 15:24:08 2013.


What does this imply, and whi= ch measure can be made to correct it?

Cheers

Sergio --========GMXBoundary263351365155020318085--