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#1 2022-10-17 04:30:53

zz
Member
Registered: 2022-10-17
Posts: 13

diag element most different from 1.0 in SCF

I have run the SCF calculation of molcas, but the error message shows: diag element most different from 1.0, I do not understand the meaning of the error message, how should I modify the input file?

&GATEWAY
Symmetry
 XY,Y
XBAS
O.6-31G*
U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
end of basis
ZMAT
U1				
O2	1	1.7600704		
O3	1	1.7600704		2	179.9967749
End of z−matrix
 &SEWARD
&SCF
charge=2
spin=1

output.log

   This copy of MOLCAS is licensed to  Jing Su
                                                                      
                               ***                                    
                               ***                                    
                   ***        *****                                   
                  *****       ** **                                   
                  ** **      **   **                                  
                  **  **     **   **                                  
                 **   *  ****  *  **                                  
                 **  *   ***   ** **                                  
                 *  ***   **  ***  **                                 
              ***   ***   *   ***    **                               
          *******  *****     *****   ******                           
       *********   ***************   *********                        
      **********   **           **   ***    ***                       
      **********       *******        *     ***                       
      **********    *************     *  *  ***                       
      **********   ***************    *  *  ***                       
      *********   *****************   *  *  ***    ****    **    **** 
      *********   *****************   *  *  ***   **  **  ****  **   *
      *********   *****************      *  ***   *      **  ** **    
      ********     ***************       *  ***   *      **  **  **** 
      ******        *************        *  ***   *      ******     **
      ***     ***      *******     *     *   **   **  ** **  ** *   **
            *********            ****   ***        ****  *    *  **** 
       ***************************************                        
          *********************************                           
              *************************                               
                 *******************        version 8.4               
                     ***********                                      
                         ***                patch level 27/05 2019    
                                                                      
                     Copyright, all rights, reserved:                 
                   Permission is hereby granted to use                
          but not to reproduce or distribute any part of this         
       program. The use is restricted to research purposes only.      
                      Lund University, Sweden, 2019.                  
                                                                      
        OpenMolcas is Copyright (C) The OpenMolcas Authors            
        All files in OpenMolcas directory are distributed             
        under the terms of GNU Lesser General Public License v 2.1    
                                                                      
            For the author list and the recommended citation,         
             consult http://www.molcas.org/citations.html             


   -------------------------------------------------------------------
  |                                                                   
  |   Project         = UO2
  |   Submitted from  = /home/zhaozhen/molcas/UO2
  |   Scratch area    = /tmp/UO2
  |   Save outputs to = /home/zhaozhen/molcas/UO2
  |   Molcas          = /opt/apps/molcas84
  |   Parallel        = 16 processes 
  |                                                                   
  |   Scratch area is NOT empty
  |                                                                   
  |      MOLCAS_PRINT = 3                   
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Mon Oct 17 11:20:05 2022 

++ ---------   Input file   ---------

  &GATEWAY
    Symmetry
    XY,Y
    XBAS
    O.6-31G*
    U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
    end of basis
    ZMAT
    U1    
    O2 1 1.7600704  
    O3 1 1.7600704  2 179.9967749
    End of z−matrix
  &SEWARD
  &SCF
    charge
      2
    spin
      1

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

*** 
--- Start Module: gateway at Mon Oct 17 11:20:06 2022 
----------------------------------------------------------------------------------------------------
 DGA/MPI-2 Parallel Environment:   16 Molcas's processes are running on   1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &GATEWAY

             launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 Basis Set     1 Label: U.ECP.Stoll.12s11p10d8f2g.8s7p6d4f2g.32e-MWB.
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     -Basissatz fuer PP. von W. Kuechle, Diplomarbeit 1993.                          
      ?????                                                                          
 
 
 
 
 Basis Set     2 Label: O.6-31G*
 Basis set is read from library:basis_library 
 Basis Set Reference(s):
     P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973).            
     OXYGEN       (10s,4p,1d) -> [3s,2p,1d]                                          
 
 
 
  Weights used for alignment and distance                     
  mat. size =     4x    1
      238.0507883999999876
       15.9949146195700003
       15.9949146195700003
       15.9949146195700003
 
 
++    Symmetry information:
      ---------------------
 
                    --- Group Generators ---
                    Rotation around the z-axis  
                    Reflection in the xz-plane  
 
                    Character Table for C2v
 
                             E   C2(z) s(xz) s(yz)
                    a1       1     1     1     1  z
                    b1       1    -1     1    -1  x, xz, Ry
                    a2       1     1    -1    -1  xy, Rz, I
                    b2       1    -1    -1     1  y, yz, Rx
--
 
 
++    Basis set information:
      ----------------------
 
 
      Basis set label: U.ECP.STOLL.12S11P10D8F2G.8S7P6D4F2G.32E-MWB.....
 
      Electronic valence basis set:
      ------------------
      Associated Effective Charge  32.000000 au
      Associated Actual Charge     92.000000 au
      Nuclear Model: Point charge
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      12       8        X                  
         p      11       7        X                  
         d      10       6                 X         
         f       8       4                 X         
         g       2       2                 X         
 
      Pseudo Potential specification:
      =======================================
 
      Potential  nTerms    
           H       1
         s-H       1
         p-H       1
         d-H       1
         f-H       1
         g-H       1
 
      Effective Core Potential specification:
      =======================================
 
       Label   Cartesian Coordinates / Bohr
 
 U1                 0.0000000000        0.0000000000        0.0000000000
 
 
      Basis set label: O.6-31G*.....
 
      Electronic valence basis set:
      ------------------
      Associated Effective Charge   8.000000 au
      Associated Actual Charge      8.000000 au
      Nuclear Model: Point charge
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      10       3        X                  
         p       4       2        X                  
         d       1       1        X                  
 
       Label   Cartesian Coordinates / Bohr
 
 O2                 0.0000000000        0.0000000000        3.3260510175
 O3                 0.0001872188        0.0000000000       -3.3260510122
--
 
 
++    Molecular structure info:
      -------------------------
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      U1               0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
        2      O2               0.000000       0.000000       3.326051              0.000000       0.000000       1.760070
        3      O3               0.000187       0.000000      -3.326051              0.000099       0.000000      -1.760070
        4      O3              -0.000187       0.000000      -3.326051             -0.000099       0.000000      -1.760070
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 U1            2 O2            3 O3            4 O3    
    1 U1       0.000000
    2 O2       3.326051        0.000000
    3 O3       3.326051        6.652102        0.000000
    4 O3       3.326051        6.652102        0.000374        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 U1            2 O2            3 O3            4 O3    
    1 U1       0.000000
    2 O2       1.760070        0.000000
    3 O3       1.760070        3.520141        0.000000
    4 O3       1.760070        3.520141        0.000198        0.000000
--
 
 
++    Isotope specification:
      ----------------------
 
 Center
 Type   Z    A    mass (Da)
 --------------------------
    1  92  238   238.050788
    2   8   16    15.994915
--
 
 
++    Rigid rotor info:
      -----------------
 
 
                    Total mass (a) : 286.03553
 
                    Center of mass 
                          X          Y          Z   
                       0.00000    0.00000   -0.18599
 
                    Reference system based on center of mass
                    Coordinates and Masses of Atoms, in au and A
                          X          Y          Z        Mass
                       0.00000    0.00000    0.18599  238.05079
                       0.00000    0.00000    3.51204   15.99491
                       0.00019    0.00000   -3.14006   15.99491
                      -0.00019    0.00000   -3.14006   15.99491
 
                    The Moment of Inertia Tensor / au
                                     X          Y        Z     
                    X             0.9496E+06
                    Y             0.0000E+00 0.9496E+06
                    Z             0.0000E+00 0.0000E+00 0.2044E-02
 
                    The Principal Axes and Moments of Inertia (au)
                    Eigenvalues : 0.9496E+06 0.9496E+06 0.2044E-02
                                     X'         Y'       Z'    
                    Eigenvectors:
                    X             0.0000E+00 0.1000E+01 0.0000E+00
                    Y             0.1000E+01 0.0000E+00 0.0000E+00
                    Z             0.0000E+00 0.0000E+00 0.1000E+01
 
                    The Rotational Constants
                            (cm-1)            (GHz)
                              0.116            3.464
                              0.116            3.464
                       53688786.780   1609549335.590
 
 
                    *******************************************
                    *                                         *
                    * R I G I D - R O T O R   A N A L Y S I S *
                    *                                         *
                    *******************************************
 
                    j(Max):  5
 
                    Rotor Type: Symmetric Top, Prolate
                    Asymmetry parameter: -1.000
                    Prolate = -1
                    Oblate  =  1
 
 
                    Rotational energies / cm-1
 
                    E(J= 0,kappa= 0) =        0.000
 
                    E(J= 1,kappa=-1) =        0.231
                    E(J= 1,kappa= 0) = 53688786.896
                    E(J= 1,kappa= 1) = 53688786.896
 
                    E(J= 2,kappa=-2) =        0.693
                    E(J= 2,kappa=-1) = 53688787.358
                    E(J= 2,kappa= 0) = 53688787.358
                    E(J= 2,kappa= 1) = ************
                    E(J= 2,kappa= 2) = ************
 
                    E(J= 3,kappa=-3) =        1.387
                    E(J= 3,kappa=-2) = 53688788.051
                    E(J= 3,kappa=-1) = 53688788.051
                    E(J= 3,kappa= 0) = ************
                    E(J= 3,kappa= 1) = ************
                    E(J= 3,kappa= 2) = ************
                    E(J= 3,kappa= 3) = ************
 
                    E(J= 4,kappa=-4) =        2.311
                    E(J= 4,kappa=-3) = 53688788.976
                    E(J= 4,kappa=-2) = 53688788.976
                    E(J= 4,kappa=-1) = ************
                    E(J= 4,kappa= 0) = ************
                    E(J= 4,kappa= 1) = ************
                    E(J= 4,kappa= 2) = ************
                    E(J= 4,kappa= 3) = ************
                    E(J= 4,kappa= 4) = ************
 
                    E(J= 5,kappa=-5) =        3.467
                    E(J= 5,kappa=-4) = 53688790.131
                    E(J= 5,kappa=-3) = 53688790.131
                    E(J= 5,kappa=-2) = ************
                    E(J= 5,kappa=-1) = ************
                    E(J= 5,kappa= 0) = ************
                    E(J= 5,kappa= 1) = ************
                    E(J= 5,kappa= 2) = ************
                    E(J= 5,kappa= 3) = ************
                    E(J= 5,kappa= 4) = ************
                    E(J= 5,kappa= 5) = ************
--
 
 
++    Primitive basis info:
      ---------------------
 
 
                    *****************************************************
                    ******** Primitive Basis Functions (Valence) ********
                    *****************************************************
 
 
 Basis set:U.ECP.STOLL.12S11P10D8F2G.8S7P6D4F2G.32E-MWB.....                               
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
            1  0.153493360D+04   0.000920  -0.000695   0.000223   0.000000   0.000000   0.000000   0.000000   0.000000
            2  0.227748380D+03   0.003682  -0.002293   0.000722   0.000000   0.000000   0.000000   0.000000   0.000000
            3  0.306968310D+02  -0.150231   0.072444  -0.021702   0.000000   0.000000   0.000000   0.000000   0.000000
            4  0.181706260D+02   0.903995  -0.490559   0.149796   0.000000   0.000000   0.000000   0.000000   0.000000
            5  0.108135370D+02  -1.485922   0.889840  -0.276110   0.000000   0.000000   0.000000   0.000000   0.000000
            6  0.273329800D+01   1.124404  -1.115758   0.376579   0.000000   0.000000   0.000000   0.000000   0.000000
            7  0.143149800D+01   0.351076  -0.333650   0.124408   0.000000   0.000000   0.000000   0.000000   0.000000
            8  0.615298000D+00   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000   0.000000   0.000000
            9  0.286639000D+00   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000   0.000000
           10  0.711700000D-01   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000
           11  0.305390000D-01   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000
           12  0.500000000D-02   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
           13  0.553345250D+03  -0.001610  -0.001075   0.000000   0.000000   0.000000   0.000000   0.000000
           14  0.109255010D+03  -0.011087  -0.008042   0.000000   0.000000   0.000000   0.000000   0.000000
           15  0.234760300D+02  -0.046619  -0.027969   0.000000   0.000000   0.000000   0.000000   0.000000
           16  0.679447200D+01   0.644153   0.469049   0.000000   0.000000   0.000000   0.000000   0.000000
           17  0.543231900D+01  -0.520455  -0.492639   0.000000   0.000000   0.000000   0.000000   0.000000
           18  0.270216900D+01  -0.631154  -0.375766   0.000000   0.000000   0.000000   0.000000   0.000000
           19  0.149385700D+01   0.000000   0.000000   1.000000   0.000000   0.000000   0.000000   0.000000
           20  0.792817000D+00   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000   0.000000
           21  0.351542000D+00   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000
           22  0.143962000D+00   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000
           23  0.500000000D-02   0.000000   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000
 
                  Type         
                   d
           No.      Exponent    Contraction Coefficients
           24  0.812028580D+02  -0.001620  -0.000639   0.000000   0.000000   0.000000   0.000000
           25  0.183255750D+02  -0.025181  -0.007021   0.000000   0.000000   0.000000   0.000000
           26  0.104546990D+02   0.089632   0.026642   0.000000   0.000000   0.000000   0.000000
           27  0.366631200D+01  -0.409429  -0.157132   0.000000   0.000000   0.000000   0.000000
           28  0.192334900D+01  -0.482260  -0.157572   0.000000   0.000000   0.000000   0.000000
           29  0.989638000D+00  -0.210903  -0.001100   0.000000   0.000000   0.000000   0.000000
           30  0.495346000D+00   0.000000   0.000000   1.000000   0.000000   0.000000   0.000000
           31  0.204455000D+00   0.000000   0.000000   0.000000   1.000000   0.000000   0.000000
           32  0.732730000D-01   0.000000   0.000000   0.000000   0.000000   1.000000   0.000000
           33  0.500000000D-02   0.000000   0.000000   0.000000   0.000000   0.000000   1.000000
 
                  Type         
                   f
           No.      Exponent    Contraction Coefficients
           34  0.553345250D+02   0.001294   0.000000   0.000000   0.000000
           35  0.165886490D+02   0.009857   0.000000   0.000000   0.000000
           36  0.475751800D+01   0.130386   0.000000   0.000000   0.000000
           37  0.238755000D+01   0.318083   0.000000   0.000000   0.000000
           38  0.113019500D+01   0.395314   0.000000   0.000000   0.000000
           39  0.489535000D+00   0.000000   1.000000   0.000000   0.000000
           40  0.181420000D+00   0.000000   0.000000   1.000000   0.000000
           41  0.500000000D-02   0.000000   0.000000   0.000000   1.000000
 
                  Type         
                   g
           No.      Exponent    Contraction Coefficients
           42  0.126490000D+01   1.000000   0.000000
           43  0.506000000D+00   0.000000   1.000000
 
 
 Basis set:O.6-31G*.....                                                                   
 
                  Type         
                   s
           No.      Exponent    Contraction Coefficients
           44  0.548467170D+04   0.001831   0.000000   0.000000
           45  0.825234950D+03   0.013950   0.000000   0.000000
           46  0.188046960D+03   0.068445   0.000000   0.000000
           47  0.529645000D+02   0.232714   0.000000   0.000000
           48  0.168975700D+02   0.470193   0.000000   0.000000
           49  0.155396160D+02   0.000000  -0.110778   0.000000
           50  0.579963530D+01   0.358521   0.000000   0.000000
           51  0.359993360D+01   0.000000  -0.148026   0.000000
           52  0.101376180D+01   0.000000   1.130767   0.000000
           53  0.270005800D+00   0.000000   0.000000   1.000000
 
                  Type         
                   p
           No.      Exponent    Contraction Coefficients
           54  0.155396160D+02   0.070874   0.000000
           55  0.359993360D+01   0.339753   0.000000
           56  0.101376180D+01   0.727159   0.000000
           57  0.270005800D+00   0.000000   1.000000
 
                  Type         
                   d
           No.      Exponent    Contraction Coefficients
           58  0.800000000D+00   1.000000
 
  Number of primitives                                   253
  Number of basis functions                              150
 
--
 
 
++    SO/AO info:
      -----------
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   1   U1           1s       1     1
   2   U1           1s       1     1
   3   U1           1s       1     1
   4   U1           1s       1     1
   5   U1           1s       1     1
   6   U1           1s       1     1
   7   U1           1s       1     1
   8   U1           1s       1     1
   9   U1           2pz      1     1
  10   U1           2pz      1     1
  11   U1           2pz      1     1
  12   U1           2pz      1     1
  13   U1           2pz      1     1
  14   U1           2pz      1     1
  15   U1           2pz      1     1
  16   U1           3d0      1     1
  17   U1           3d0      1     1
  18   U1           3d0      1     1
  19   U1           3d0      1     1
  20   U1           3d0      1     1
  21   U1           3d0      1     1
  22   U1           3d2+     1     1
  23   U1           3d2+     1     1
  24   U1           3d2+     1     1
  25   U1           3d2+     1     1
  26   U1           3d2+     1     1
  27   U1           3d2+     1     1
  28   U1           4f0      1     1
  29   U1           4f0      1     1
  30   U1           4f0      1     1
  31   U1           4f0      1     1
  32   U1           4f2+     1     1
  33   U1           4f2+     1     1
  34   U1           4f2+     1     1
  35   U1           4f2+     1     1
  36   U1           5g0      1     1
  37   U1           5g0      1     1
  38   U1           5g2+     1     1
  39   U1           5g2+     1     1
  40   U1           5g4+     1     1
  41   U1           5g4+     1     1
  42   O2           1s       2     1
  43   O2           1s       2     1
  44   O2           1s       2     1
  45   O2           2pz      2     1
  46   O2           2pz      2     1
  47   O2           d200     2     1
  48   O2           d020     2     1
  49   O2           d002     2     1
  50   O3           1s       3     1      4     1
  51   O3           1s       3     1      4     1
  52   O3           1s       3     1      4     1
  53   O3           2px      3     1      4    -1
  54   O3           2px      3     1      4    -1
  55   O3           2pz      3     1      4     1
  56   O3           2pz      3     1      4     1
  57   O3           d200     3     1      4     1
  58   O3           d101     3     1      4    -1
  59   O3           d020     3     1      4     1
  60   O3           d002     3     1      4     1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xz, Ry                                                                       
 
 Basis Label        Type   Center Phase
  61   U1           2px      1     1
  62   U1           2px      1     1
  63   U1           2px      1     1
  64   U1           2px      1     1
  65   U1           2px      1     1
  66   U1           2px      1     1
  67   U1           2px      1     1
  68   U1           3d1+     1     1
  69   U1           3d1+     1     1
  70   U1           3d1+     1     1
  71   U1           3d1+     1     1
  72   U1           3d1+     1     1
  73   U1           3d1+     1     1
  74   U1           4f1+     1     1
  75   U1           4f1+     1     1
  76   U1           4f1+     1     1
  77   U1           4f1+     1     1
  78   U1           4f3+     1     1
  79   U1           4f3+     1     1
  80   U1           4f3+     1     1
  81   U1           4f3+     1     1
  82   U1           5g1+     1     1
  83   U1           5g1+     1     1
  84   U1           5g3+     1     1
  85   U1           5g3+     1     1
  86   O2           2px      2     1
  87   O2           2px      2     1
  88   O2           d101     2     1
  89   O3           1s       3     1      4    -1
  90   O3           1s       3     1      4    -1
  91   O3           1s       3     1      4    -1
  92   O3           2px      3     1      4     1
  93   O3           2px      3     1      4     1
  94   O3           2pz      3     1      4    -1
  95   O3           2pz      3     1      4    -1
  96   O3           d200     3     1      4    -1
  97   O3           d101     3     1      4     1
  98   O3           d020     3     1      4    -1
  99   O3           d002     3     1      4    -1
 
           Irreducible representation : a2 
           Basis function(s) of irrep: xy, Rz, I                                                                       
 
 Basis Label        Type   Center Phase
 100   U1           3d2-     1     1
 101   U1           3d2-     1     1
 102   U1           3d2-     1     1
 103   U1           3d2-     1     1
 104   U1           3d2-     1     1
 105   U1           3d2-     1     1
 106   U1           4f2-     1     1
 107   U1           4f2-     1     1
 108   U1           4f2-     1     1
 109   U1           4f2-     1     1
 110   U1           5g4-     1     1
 111   U1           5g4-     1     1
 112   U1           5g2-     1     1
 113   U1           5g2-     1     1
 114   O2           d110     2     1
 115   O3           2py      3     1      4    -1
 116   O3           2py      3     1      4    -1
 117   O3           d110     3     1      4     1
 118   O3           d011     3     1      4    -1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: y, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
 119   U1           2py      1     1
 120   U1           2py      1     1
 121   U1           2py      1     1
 122   U1           2py      1     1
 123   U1           2py      1     1
 124   U1           2py      1     1
 125   U1           2py      1     1
 126   U1           3d1-     1     1
 127   U1           3d1-     1     1
 128   U1           3d1-     1     1
 129   U1           3d1-     1     1
 130   U1           3d1-     1     1
 131   U1           3d1-     1     1
 132   U1           4f3-     1     1
 133   U1           4f3-     1     1
 134   U1           4f3-     1     1
 135   U1           4f3-     1     1
 136   U1           4f1-     1     1
 137   U1           4f1-     1     1
 138   U1           4f1-     1     1
 139   U1           4f1-     1     1
 140   U1           5g3-     1     1
 141   U1           5g3-     1     1
 142   U1           5g1-     1     1
 143   U1           5g1-     1     1
 144   O2           2py      2     1
 145   O2           2py      2     1
 146   O2           d011     2     1
 147   O3           2py      3     1      4     1
 148   O3           2py      3     1      4     1
 149   O3           d110     3     1      4    -1
 150   O3           d011     3     1      4     1
 
      Basis set specifications :
      Symmetry species        a1  b1  a2  b2 
      Basis functions          60  39  19  32
--
 
 
            Nuclear Potential Energy         171173.19068124 au
 
--- Stop Module:  gateway at Mon Oct 17 11:20:13 2022 /rc=0 ---
--- Module gateway spent 7 seconds 
*** 
--- Start Module: seward at Mon Oct 17 11:20:14 2022 
----------------------------------------------------------------------------------------------------
 DGA/MPI-2 Parallel Environment:   16 Molcas's processes are running on   1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &SEWARD

             launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
  Weights used for alignment and distance                     
  mat. size =     4x    1
      238.0507883999999876
       15.9949146195700003
       15.9949146195700003
       15.9949146195700003
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals modified with ECP contributions
                  Velocity integrals
                  Pseudo Potential integrals
                  Two-Electron Repulsion integrals
 
                   Integrals are discarded if absolute value <: 0.10E-13
                   Integral cutoff threshold is set to       <: 0.10E-15
 
                    Unitary symmetry adaptation
 
 
++    SO/AO info:
      -----------
 
                    **************************************************
                    ******** Symmetry adapted Basis Functions ********
                    **************************************************
 
 
           Irreducible representation : a1 
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   1   U1           1s       1     1
   2   U1           1s       1     1
   3   U1           1s       1     1
   4   U1           1s       1     1
   5   U1           1s       1     1
   6   U1           1s       1     1
   7   U1           1s       1     1
   8   U1           1s       1     1
   9   U1           2pz      1     1
  10   U1           2pz      1     1
  11   U1           2pz      1     1
  12   U1           2pz      1     1
  13   U1           2pz      1     1
  14   U1           2pz      1     1
  15   U1           2pz      1     1
  16   U1           3d0      1     1
  17   U1           3d0      1     1
  18   U1           3d0      1     1
  19   U1           3d0      1     1
  20   U1           3d0      1     1
  21   U1           3d0      1     1
  22   U1           3d2+     1     1
  23   U1           3d2+     1     1
  24   U1           3d2+     1     1
  25   U1           3d2+     1     1
  26   U1           3d2+     1     1
  27   U1           3d2+     1     1
  28   U1           4f0      1     1
  29   U1           4f0      1     1
  30   U1           4f0      1     1
  31   U1           4f0      1     1
  32   U1           4f2+     1     1
  33   U1           4f2+     1     1
  34   U1           4f2+     1     1
  35   U1           4f2+     1     1
  36   U1           5g0      1     1
  37   U1           5g0      1     1
  38   U1           5g2+     1     1
  39   U1           5g2+     1     1
  40   U1           5g4+     1     1
  41   U1           5g4+     1     1
  42   O2           1s       2     1
  43   O2           1s       2     1
  44   O2           1s       2     1
  45   O2           2pz      2     1
  46   O2           2pz      2     1
  47   O2           d200     2     1
  48   O2           d020     2     1
  49   O2           d002     2     1
  50   O3           1s       3     1      4     1
  51   O3           1s       3     1      4     1
  52   O3           1s       3     1      4     1
  53   O3           2px      3     1      4    -1
  54   O3           2px      3     1      4    -1
  55   O3           2pz      3     1      4     1
  56   O3           2pz      3     1      4     1
  57   O3           d200     3     1      4     1
  58   O3           d101     3     1      4    -1
  59   O3           d020     3     1      4     1
  60   O3           d002     3     1      4     1
 
           Irreducible representation : b1 
           Basis function(s) of irrep: x, xz, Ry                                                                       
 
 Basis Label        Type   Center Phase
  61   U1           2px      1     1
  62   U1           2px      1     1
  63   U1           2px      1     1
  64   U1           2px      1     1
  65   U1           2px      1     1
  66   U1           2px      1     1
  67   U1           2px      1     1
  68   U1           3d1+     1     1
  69   U1           3d1+     1     1
  70   U1           3d1+     1     1
  71   U1           3d1+     1     1
  72   U1           3d1+     1     1
  73   U1           3d1+     1     1
  74   U1           4f1+     1     1
  75   U1           4f1+     1     1
  76   U1           4f1+     1     1
  77   U1           4f1+     1     1
  78   U1           4f3+     1     1
  79   U1           4f3+     1     1
  80   U1           4f3+     1     1
  81   U1           4f3+     1     1
  82   U1           5g1+     1     1
  83   U1           5g1+     1     1
  84   U1           5g3+     1     1
  85   U1           5g3+     1     1
  86   O2           2px      2     1
  87   O2           2px      2     1
  88   O2           d101     2     1
  89   O3           1s       3     1      4    -1
  90   O3           1s       3     1      4    -1
  91   O3           1s       3     1      4    -1
  92   O3           2px      3     1      4     1
  93   O3           2px      3     1      4     1
  94   O3           2pz      3     1      4    -1
  95   O3           2pz      3     1      4    -1
  96   O3           d200     3     1      4    -1
  97   O3           d101     3     1      4     1
  98   O3           d020     3     1      4    -1
  99   O3           d002     3     1      4    -1
 
           Irreducible representation : a2 
           Basis function(s) of irrep: xy, Rz, I                                                                       
 
 Basis Label        Type   Center Phase
 100   U1           3d2-     1     1
 101   U1           3d2-     1     1
 102   U1           3d2-     1     1
 103   U1           3d2-     1     1
 104   U1           3d2-     1     1
 105   U1           3d2-     1     1
 106   U1           4f2-     1     1
 107   U1           4f2-     1     1
 108   U1           4f2-     1     1
 109   U1           4f2-     1     1
 110   U1           5g4-     1     1
 111   U1           5g4-     1     1
 112   U1           5g2-     1     1
 113   U1           5g2-     1     1
 114   O2           d110     2     1
 115   O3           2py      3     1      4    -1
 116   O3           2py      3     1      4    -1
 117   O3           d110     3     1      4     1
 118   O3           d011     3     1      4    -1
 
           Irreducible representation : b2 
           Basis function(s) of irrep: y, yz, Rx                                                                       
 
 Basis Label        Type   Center Phase
 119   U1           2py      1     1
 120   U1           2py      1     1
 121   U1           2py      1     1
 122   U1           2py      1     1
 123   U1           2py      1     1
 124   U1           2py      1     1
 125   U1           2py      1     1
 126   U1           3d1-     1     1
 127   U1           3d1-     1     1
 128   U1           3d1-     1     1
 129   U1           3d1-     1     1
 130   U1           3d1-     1     1
 131   U1           3d1-     1     1
 132   U1           4f3-     1     1
 133   U1           4f3-     1     1
 134   U1           4f3-     1     1
 135   U1           4f3-     1     1
 136   U1           4f1-     1     1
 137   U1           4f1-     1     1
 138   U1           4f1-     1     1
 139   U1           4f1-     1     1
 140   U1           5g3-     1     1
 141   U1           5g3-     1     1
 142   U1           5g1-     1     1
 143   U1           5g1-     1     1
 144   O2           2py      2     1
 145   O2           2py      2     1
 146   O2           d011     2     1
 147   O3           2py      3     1      4     1
 148   O3           2py      3     1      4     1
 149   O3           d110     3     1      4    -1
 150   O3           d011     3     1      4     1
 
      Basis set specifications :
      Symmetry species        a1  b1  a2  b2 
      Basis functions          60  39  19  32
--
 
 
            Nuclear Potential Energy         171173.19068124 au
 
 
      Basis set specifications :
      Symmetry species         a1   b1   a2   b2 
      Basis functions           60   39   19   32
 
 
  SEWARD will use a sorting area of      155648 Words(Real*8) in the first phase (=  19 bins).
  SEWARD will use a sorting area of     5475600 Words(Real*8) in the second phase.
 
 
 Integrals are written in MOLCAS2 format
 Total Number of integrals                             =   24879893
 Number of nonzero integrals passed to packing routine =    1441556
 Packing accuracy = 0.1000E-13
 Highest disk address written    101444
 Diagonal and subdiagonal, symmetry allowed 2-el integral blocks are stored on Disk
 
 Failed to generate input file to MOLDEN
 No mixing allowed of spherical and cartesian d, f, g-functions
++ I/O STATISTICS
 
  I. General I/O information
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Unit  Name          Flsize      Write/Read            MBytes           Write/Read
                      (MBytes)       Calls              In/Out           Time, sec.
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE          13.84 .    1351/    7827 .     23.1/     82.9 .       0/       0
   2  NQGRID            0.00 .       2/       0 .      0.0/      0.0 .       0/       0
   3  ONEINT            2.44 .      54/      77 .     39.8/     28.7 .       0/       0
   4  ORDINT          107.53 .    1590/     440 .    119.1/    110.0 .       0/       0
   5  TEMP01            5.75 .    1192/      46 .     10.2/      5.8 .       0/       0
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   *  TOTAL           129.57 .    4189/    8390 .    192.2/    227.4 .       0/       0
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
  II. I/O Access Patterns
  - - - - - - - - - - - - - - - - - - - -
  Unit  Name               % of random
                         Write/Read calls
  - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE             28.6/  10.3
   2  NQGRID              50.0/   0.0
   3  ONEINT              94.4/  32.5
   4  ORDINT              80.1/  55.2
   5  TEMP01              84.8/ 100.0
  - - - - - - - - - - - - - - - - - - - -
--
--- Stop Module:  seward at Mon Oct 17 11:20:21 2022 /rc=0 ---
--- Module seward spent 7 seconds 
*** 
--- Start Module: scf at Mon Oct 17 11:20:24 2022 
----------------------------------------------------------------------------------------------------
 DGA/MPI-2 Parallel Environment:   16 Molcas's processes are running on   1 node(s) x 16 cores each
----------------------------------------------------------------------------------------------------
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                                &SCF

             launched 16 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 65 GB of memory, 1 thread?
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
  ***** Orthogonality violated *****
  iSym =                     2
  diag element most different from 1.0: [                    13 ,
                    13 ] =   0.999999992308336     
--- Stop Module:  scf at Mon Oct 17 11:20:24 2022 /rc= _INTERNAL_ERROR_ ---
Non-zero return code - check program input/output
--- Stop Module:  auto at Mon Oct 17 11:20:26 2022 /rc= _INTERNAL_ERROR_ ---
--- Module auto spent 21 seconds 

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