From owner-chemistry@ccl.net Wed Dec  2 16:49:00 2009
From: "Ronald C Bakus rbakus]*[chem.ucsb.edu" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL:G: Questions about linear dependence and basis set
Message-Id: <-40855-091202164753-11427-fh1ZCi+j4gZsvO4qTr/p7w]-[server.ccl.net>
X-Original-From: "Ronald C Bakus" <rbakus(_)chem.ucsb.edu>
Date: Wed, 2 Dec 2009 16:47:49 -0500


Sent to CCL by: "Ronald C Bakus" [rbakus(_)chem.ucsb.edu]
Ol Ga,
  For the input I gave you, it completes one SCF cycle, and then fails to converge on the second, even with scf=nosymm (and along with scf=xqc) and ub3lyp.  Im using G03 Rev E.01.

Thanks,
Ron


> "Ol Ga eurisco1:-:pochta.ru"  wrote:
> 
> Sent to CCL by: "Ol  Ga" [eurisco1===pochta.ru]
> Dear Ronald C. Bakus,
> 
> I used geometry posted by you earlier but I changed slightly route - I changed method to unrestricted (Ub3lyp). Also, I recommend to add NoSymm. I observed smooth SCF-convergence before XQC began to performe.  
> 
> Cycle  15  Pass 1  IDiag  1:
>  RMSU=  6.17D-09    CP:  6.72D-01  7.68D-01  9.51D-01  5.80D-01  7.61D-01
>                     CP:  7.40D-01  9.08D-01  9.12D-01  8.16D-01  8.60D-01
>                     CP:  8.93D-01  8.18D-01  7.10D-01  8.90D-01
>  E= -1117.18461578981     Delta-E=        0.000000000079 Rises=F Damp=F
>  DIIS: error= 1.15D-08 at cycle  15 NSaved=  15.
>  NSaved=15 IEnMin=13 EnMin= -1117.18461578993     IErMin=15 ErrMin= 1.15D-08
>  ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 2.74D-13 BMatP= 2.88D-12
>  IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
>  Coeff-Com: -0.140D-06 0.330D-06 0.303D-05 0.392D-05 0.829D-05 0.102D-04
>  Coeff-Com: -0.102D-03-0.495D-03-0.180D-02-0.238D-02 0.363D-02 0.175D-01
>  Coeff-Com:  0.164D+00 0.285D+00 0.535D+00
>  Coeff:     -0.140D-06 0.330D-06 0.303D-05 0.392D-05 0.829D-05 0.102D-04
>  Coeff:     -0.102D-03-0.495D-03-0.180D-02-0.238D-02 0.363D-02 0.175D-01
>  Coeff:      0.164D+00 0.285D+00 0.535D+00
>  Gap=     0.111 Goal=   None    Shift=    0.000
>  Gap=     0.111 Goal=   None    Shift=    0.000
>  RMSDP=4.49D-09 MaxDP=2.30D-07 DE= 7.87D-11 OVMax= 1.03D-07
> 
>  SCF Done:  E(UB3LYP) =  -1117.18461579     A.U. after   15 cycles
>              Convg  =    0.4487D-08             -V/T =  2.0098
>  <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
>  <L.S>= 0.000000000000E+00
>  KE= 1.106300942892D+03 PE=-6.771451539404D+03 EE= 2.455058951308D+03
>  Annihilation of the first spin contaminant:
>  S**2 before annihilation     0.0000,   after     0.0000
>  DiagDN has N=   672 LTot=  2048 but NE2=     3 cannot use DSYEVD.
>  Leave Link  502 at Tue Dec  1 08:49:35 2009, MaxMem=  131072000 cpu:    7983.5
>  
>  QCSCF skips out because SCF is already converged.
> 
> 
> What revision of Gaussian do you use? It is smart software. Thus, linear dependence can be observed very rarely.
> 
> Sincerely,
> 
> Ol Ga
> 
>