MXDEL error

[nvaeck at ulb.ac.be]

  Dear Users,

  I am trying to optimize the geometry of an excited
  state (the lowest of its symmetry). Because I cannot
  use the rhf program I am using multi with only three
  configurations selected. The program stop (before the
  optimization) in the multi after the first iteration
  with an error in MXDEL. The output of the multi 
  program is listed below.

  Thank you very much in advance for you help.
  Nathalie Vaeck

 

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J. Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)


 Number of closed-shell orbitals: 19 ( 14  5 )
 Number of active  orbitals:      20 ( 15  5 )
 Number of external orbitals:      5 (  4  1 )

 State symmetry 1

 Configurations given as data for symmetry 2

   1   22222222222221022221            
   2   22222222222212022221            
   3   22222222222222122210            

 orbital  1 has always the same occupancy  2
 orbital  2 has always the same occupancy  2
 orbital  3 has always the same occupancy  2
 orbital  4 has always the same occupancy  2
 orbital  5 has always the same occupancy  2
 orbital  6 has always the same occupancy  2
 orbital  7 has always the same occupancy  2
 orbital  8 has always the same occupancy  2
 orbital  9 has always the same occupancy  2
 orbital 10 has always the same occupancy  2
 orbital 11 has always the same occupancy  2
 orbital 12 has always the same occupancy  2
 orbital 16 has always the same occupancy  2
 orbital 17 has always the same occupancy  2
 orbital 18 has always the same occupancy  2

 Number of electrons: 36    Spin symmetry=Singlet     Space symmetry=2
 Number of states:     3
 Number of CSFs:       3

 Storage for configuration lists    740, coupling coefficients    239, address lists   2560
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Wavefunction dump at record             2140.2

 Convergence thresholds  0.10E-04 (gradient)  0.10E-05 (energy)  0.10E-02 (step length)

 Weight factors for state symmetry  1:    0.33333   0.33333   0.33333

 Eigenvalues of redundancy matrix
   1- 10    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  11- 20    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  21- 30    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  31- 40    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  41- 50    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  51- 60    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  61- 70    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  71- 80    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000    0.000000
  81- 90    0.000000    0.000000    0.224948    0.224948    0.224948    0.775052    0.775052    0.775052    0.775052    0.775052
  91-100    0.775052    0.775052    0.775052    0.775052    0.775052    0.775052    0.775052    1.000000    1.000000    1.224948
 101-110    1.224948    1.224948    1.775052    1.775052    1.775052    1.775052    1.775052    1.775052    1.775052    1.775052
 111-115    1.775052    1.775052    1.775052    1.775052    1.775052

 Non-redundant active-active orbital rotations:
     1  2  3  4  5  6  7  8  9 10 11 12 13 14 15 16 17 18 19
  2   
  3      
  4         
  5            
  6               
  7                  
  8                     
  9                        
 10                           
 11                              
 12                                 
 13        +           +               
 14  +  +  +  +  +  +  +  +  +  +         
 15  +  +  +  +  +  +  +  +  +  +  +  +  +  +
 16                                             
 17                                                
 18                                                   
 19                                               +  +  +
 20                                               +  +  +  +

 Number of orbital rotations      394     ( 235 Core/Active   61 Core/Virtual  33 Active/Active   65 Active/Virtual)
 Total number of variables   =    403


 ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE     GRAD(0)  GRAD(ORB)   GRAD(CI)     STEP       TIME

   1   48    7    0   -3148.71531335   -3148.75436315   -0.03904980    0.22409754 0.00029250 0.00000000  0.36D+00      6.65