Subject: Problem with Internal coordinates under GAMESS

From: David De Vito <[email-masked]>
Date: Sat, 14 Mar 1998 09:25:10 +0100

Dear GAMESS users,

I am trying to do a RHF optimization on an hexa-aquo rhodium complex
(without any symetry) in internal coordinates since a want to freeze an H2O
molecule during the optimization.

But my internal coordinates choice is wrong because the SCF convergence
doesn't work and I get the error message below (my input follow this
section).

Could somebody please help me with my internal ("infernal") coordinates ?

Thanks in advance to all responders! And thank you very much for the
preciously help !

Yours most respectfully, D. De Vito (new GAMESS user).

----------------------------------------------------------------------------

          MAXIMUM GRADIENT =  0.4824830    RMS GRADIENT = 0.0736738
          FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
          MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
               NR STEP HAS LENGTH         =   1.989906
          TRIM/QA LAMBDA FOR NON-TS MODES =  -1.48744894
          TRIM/QA STEP HAS LENGTH         =   0.300000
          RADIUS OF STEP TAKEN=   0.30000  CURRENT TRUST RADIUS=   0.30000
          TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
          THE ROOT MEAN SQUARE ERROR IN ITERATION   1 IS   1.621425

THE DETERMINANT OF THE G MATRIX IS 10**-69
* * * WARNING * * *
YOUR B MATRIX HAS A SMALL DETERMINANT.
THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES.
          THE ROOT MEAN SQUARE ERROR IN ITERATION   2 IS  21.832047

THE DETERMINANT OF THE G MATRIX IS 10*****
* * * WARNING * * *
YOUR B MATRIX HAS A SMALL DETERMINANT.
THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES.
          THE ROOT MEAN SQUARE ERROR IN ITERATION   3 IS 297.052785

THE DETERMINANT OF THE G MATRIX IS 10*****
* * * WARNING * * *
YOUR B MATRIX HAS A SMALL DETERMINANT.
THIS SUGGESTS YOU MAY HAVE BADLY CHOSEN COORDINATES.
          THE ROOT MEAN SQUARE ERROR IN ITERATION   4 IS **********

----------------------------------------------------------------------------

This is my input:

$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN ECP=READ
  ICHARG=3 MULT=1 UNITS=ANGS NZVAR=51 MAXIT=100 $END
$SYSTEM TIMLIM=10000000 MEMORY=10000000 $END
$SCF dirscf=.t. $END
$statpt IFREEZ(1)=43 NSTEP=100 opttol=1.e-6 dxmax=0.3 purify=.t. $END
$ECP
Rh-ECP SBK
O-ECP NONE
H-ECP NONE
H-ECP NONE
O-ECP NONE
H-ECP NONE
H-ECP NONE
O-ECP NONE
H-ECP NONE
H-ECP NONE
O-ECP NONE
H-ECP NONE
H-ECP NONE
O-ECP NONE
H-ECP NONE
H-ECP NONE
O-ECP NONE
H-ECP NONE
H-ECP NONE
$END
$DATA
Rh(H2O)6 sym REACTION PATH
CN       1

RH1      45.0      0.0004475324      0.0000000000      0.0000140267
   SBK

O2          8.0     -1.4142318687      0.0000000000      1.4137615969
   N31    6
   D      1
     1         1.2000000000  1.00000000

H3          1.0     -1.1557310639      0.0000000000      2.3797726392
   N31    6

H4          1.0     -2.3800723742      0.0000000000      1.1546243396
   N31    6

O5          8.0      1.4124940472      0.0000000000     -1.4163632676
   N31    6
   D      1
     1         1.2000000000  1.00000000

H6          1.0      2.3788150350      0.0000000000     -1.1590235146
   N31    6

H7          1.0      1.1521963168      0.0000000000     -2.3818916678
   N31    6

O8          8.0      1.4143581846      0.0000000000      1.4145304344
   N31    6
   D      1
     1         1.2000000000  1.00000000

H9          1.0      1.7678358477      0.8660254038      1.7681595363
   N31    6

H10         1.0      1.7678358477     -0.8660254038      1.7681595363
   N31    6

O11         8.0     -1.4159297620      0.0000000000     -1.4120324881
   N31    6
   D      1
     1         1.2000000000  1.00000000

H12         1.0     -1.7700240856      0.8660254038     -1.7650441168
   N31    6

H13         1.0     -1.7700240856     -0.8660254038     -1.7650441168
   N31    6

O14         8.0      0.0004475324      2.0000000000      0.0000140267
   N31    6
   D      1
     1         1.2000000000  1.00000000

H15         1.0      0.6130216821      2.5000000000     -0.6121566284
   N31    6

H16         1.0     -0.6121266174      2.5000000000      0.6121846819
   N31    6

O17         8.0      0.0004475324     -2.0000000000      0.0000140267
   N31    6
   D      1
     1         1.2000000000  1.00000000

H18         1.0     -0.6120560392     -2.5000000000      0.6122552985
   N31    6

H19         1.0      0.6129511039     -2.5000000000     -0.6122272450
   N31    6

$END
$ZMAT   IZMAT(1)=
         1,   2,   1,
         1,   3,   2,
         2,   3,   2,   1,
         1,   4,   2,
         2,   4,   2,   1,
         3,   4,   2,   1,   3,
         1,   5,   1,
         2,   5,   1,   2,
         3,   5,   1,   2,   3,
         1,   6,   5,
         2,   6,   5,   1,
         3,   6,   5,   1,   2,
         1,   7,   5,
         2,   7,   5,   1,
         3,   7,   5,   1,   6,
         1,   8,   1,
         2,   8,   1,  17,
         3,   8,   1,   2,   3,
         1,   9,   8,
         2,   9,   8,   1,
         3,   9,   8,   1,   2,
         1,  10,   8,
         2,  10,   8,   1,
         3,  10,   8,   1,   9,
         1,  11,   1,
         2,  11,   1,   2,
         3,  11,   1,   2,   3,
         1,  12,  11,
         2,  12,  11,   1,
         3,  12,  11,   1,   2,
         1,  13,  11,
         2,  13,  11,   1,
         3,  13,  11,   1,  12,
         1,  14,   1,
         2,  14,   1,   2,
         3,  14,   1,   2,   8,
         1,  15,  14,
         2,  15,  14,   1,
         3,  15,  14,   1,   2,
         1,  16,  14,
         2,  16,  14,   1,
         3,  16,  14,   1,  15,
         1,  17,   1,
         2,  17,   1,   2,
         3,  17,   1,   2,   8,
         1,  18,  17,
         2,  18,  17,   1,
         3,  18,  17,   1,   8,
         1,  19,  17,
         2,  19,  17,   1,
         3,  19,  17,   1,  18,
$END

----------------------------------------------------------------------------

****************************************************************

D. De Vito
Department of Physical Chemistry
Group of Prof. Weber (Computational Chemistry)
University of Geneva
Office 106 - Sciences II
30, Quai Ernest-Ansermet
1211 Geneva 4 / Switzerland
+4122 / 702.65.35 (Office)
+4179 / 310.05.76 (Mobile)
+4122 / 733.38.35 (Home)
http://lcta/~devito (Personal Page)
http://www.unige.ch/sciences/chimie (Web Master)

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