Subject: Dalton 1.2 Problem: wave function not converged!

From: Sidney Ramos de Santana <sidney$at$dqf.ufpe.br>
Date: Thu, 29 May 2003 17:52:59 -0300

Dear CCL Users,

I have been trying to perform a Shieldings and Spin-Spin Couplins Constants
calculations with Dalton 1.2 for Pt[(SnCl3)4]3-.
I am using ECP but I don't have sucessful.
Please see below:

Basis Set Section:
------------------------
 label    atoms   charge   prim    cont     basis  
  ----------------------------------------------------------------------
   Pt         1      18      46      32      
[9s5p3d1f|3s4p2d1f]                         
...
   Sn         1       4      17      13      
[3s3p1d|2s2p1d]                             
...
   Cl         1       7      17      13      
[3s3p1d|2s2p1d]                             
  ----------------------------------------------------------------------
  total:     21     143     386     292
  ----------------------------------------------------------------------

Sirius Section:
-------------------
 *** Optimization control WARNING: MCSCF not converged ***
     Maximum number of iterations or backsteps reached:
     Number of macro iterations used            5
        Maximum                                15
     Number of micro iterations used           47
        Maximum                               180
     Number of back steps this macro            6
        Maximum                                 5
     Total number of CPU seconds used    195396.71

 WARNING: wave function not converged

End of File:
----------------
- DALTON aborted because wave function not converged!

  --- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
     Date and time (SUN)    : Mon May 26 22:47:46 2003
     Host name              : samba                                  

 Reason: DALTON aborted because wave function not converged

 >>>> Total CPU  time used in DALTON:  74 hours 48 minutes 59 seconds
 >>>> Total wall time used in DALTON:  77 hours 50 minutes 53 seconds

Anybody Can Help me ?
What can I do ?

Sidney Ramos
Graduate Program of Materials Science
CCEN - DQF - UFPE - Brazil
**DALTON INPUT
.RUN PROPERTIES
.DIRECT
**WAVE FUNCTION
.HF
**PROPERTIES
.SHIELD
.SPIN-S
*SPIN-S
.ABUNDA
  0.10
.SELECT
  5
  1  3  4  5  6
*END OF INPUT

BASIS
ECP
NMR parameters - Geom. Optimized 
12345678901234567890123456789012345678901234567890
    3             -3
       78.    1
 Pt         -0.000033   -0.000283   -0.000186
       50.    5
 Sn         -0.000080   -1.570825   -2.048043
 Sn         -0.000039   -0.990691    2.382968
 Sn          0.000162    2.558780   -0.334569
 Sn          2.554395    0.001166   -0.000422
 Sn         -2.554461    0.001405   -0.000410
       17.   15
 Cl         -3.802978   -1.942611    0.750175
 Cl         -3.799062    0.326369   -2.061309
 Cl         -3.798572    1.625239    1.309935
 Cl          3.802841   -1.942389    0.751459
 Cl          3.798619    1.625839    1.308775
 Cl          3.798953    0.324672   -2.061577
 Cl          0.001018   -3.426703    2.638517
 Cl         -1.772298   -0.579453    4.015542
 Cl          1.771227   -0.577884    4.016225
 Cl         -1.772125   -3.191337   -2.504964
 Cl          1.770880   -3.192816   -2.503934
 Cl          0.000995   -0.577499   -4.286911
 Cl          0.001882    3.998926    1.646483
 Cl         -1.772925    3.765926   -1.506748
 Cl          1.771766    3.765506   -1.509414