[molpro-user] convergence of Cs symmetry

[tnc5 at uakron.edu]

The following imput for the methanol molecule with the output is given below
***ch3ohequil
roh=1.833235465, rco=2.713960271, ahco=106.28015305, rch2=2.068934619, 
rch=2.056380697, acoh=106.27510760, ahco2=112.13381441, da=61.41747584, 
dc=180
geometry={Z;
           C;
           O, C, rco;
           H1,O, roh, C, acoh;
           H2,C, rch, O, ahco, H1, dc;
           H3,C, rch2,O, ahco2,H1, da;
           H4,C, rch2,O, ahco2,H1, -da}

basis=vtz

{hf;occ,7,2;wf,18,1,0}

{multi;closed,2;occ,9,3;wf,18,1,0}

optg

I obtained the following output

  PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


  *** Long output written to logfile 
/Users/trocia/Desktop/molpromethanol/molmeth/optimvtz.log ***


  Geometry optimization using default procedure for command MULTI

  Geometry written to block  1 of record 700

  Making model hessian for Z-matrix coordinates

  Quadratic Steepest Descent - Minimum Search

  Optimization point 1

  Variable                      Last           Current        Next      
      Gradient       Hessian

  E(MULTI000) / Hartree       0.00000000  -115.18353499     0.00000000
  RCO / BOHR                  0.00000000     2.71396027     2.71426044  
   -0.00003862     0.59798465
  ROH / BOHR                  0.00000000     1.83323547     1.82412077  
    0.00617776     0.68802018
  ACOH / DEGREE               0.00000000   106.27510760   106.70270177  
   -0.00003999     0.00009876
  RCH / BOHR                  0.00000000     2.05638070     2.04398157  
    0.00605234     0.48997670
  AHCO / DEGREE               0.00000000   106.28015305   106.41733895  
    0.00000043     0.00010135
  DC / DEGREE                 0.00000000   180.00000000   180.00000000  
    0.00000000     0.00000000
  RCH2 / BOHR                 0.00000000     2.06893462     2.05534846  
    0.01306849     0.95822258
  AHCO2 / DEGREE              0.00000000   112.13381441   111.83931928  
    0.00006062     0.00023214
  DA / DEGREE                 0.00000000    61.41747584    61.32399141  
   -0.00000158     0.00020501
  Convergence:                0.00000000  (line search)     0.02262739  
    0.01621439  (total)
  ? Error
  ? No convergence
  ? The problem occurs in Multi

  ERROR EXIT
  CURRENT STACK:      MAIN


  
**********************************************************************************************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      21       59.39       500      610      700      
900      950      970     1000     1100     1400     1410
                                           VAR    BASINP    GEOM    
SYMINP    ZMAT    AOBASIS   BASIS      S        T        V


I used the following output to alleviate this error

**ch3ohequil
roh=1.833235465, rco=2.713960271, ahco=106.28015305, rch2=2.068934619, 
rch=2.056380697, acoh=106.27510760, ahco2=112.13381441, da=61.41747584, 
dc=180
geometry={Z;
           C;
           O, C, rco;
           H1,O, roh, C, acoh;
           H2,C, rch, O, ahco, H1, dc;
           H3,C, rch2,O, ahco2,H1, da;
           H4,C, rch2,O, ahco2,H1, -da}

basis=vtz

{hf;occ,7,2;wf,18,1,0}

{multi;closed,2;occ,9,3;wf,18,1,0}

{optg;hessian,nomodel}

The following output

PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner


  *** Long output written to logfile 
/Users/trocia/Desktop/molpromethanol/molmeth/test.log ***


  Geometry optimization using default procedure for command MULTI

  Geometry written to block  1 of record 700

  Quadratic Steepest Descent - Minimum Search

  Optimization point 1

  Variable                      Last           Current        Next      
      Gradient       Hessian

  E(MULTI000) / Hartree       0.00000000  -115.18353499     0.00000000
  RCO / BOHR                  0.00000000     2.71396027     2.71399889  
   -0.00003862     1.00000000
  ROH / BOHR                  0.00000000     1.83323547     1.82705770  
    0.00617776     1.00000000
  ACOH / DEGREE               0.00000000   106.27510760   106.40639809  
   -0.00003999     0.00030462
  RCH / BOHR                  0.00000000     2.05638070     2.05032836  
    0.00605234     1.00000000
  AHCO / DEGREE               0.00000000   106.28015305   106.27874627  
    0.00000043     0.00030462
  DC / DEGREE                 0.00000000   180.00000000   180.00000000  
    0.00000000     0.00030462
  RCH2 / BOHR                 0.00000000     2.06893462     2.05586613  
    0.01306849     1.00000000
  AHCO2 / DEGREE              0.00000000   112.13381441   111.93480387  
    0.00006062     0.00030462
  DA / DEGREE                 0.00000000    61.41747584    61.42265555  
   -0.00000158     0.00030462
  Convergence:                0.00000000  (line search)     0.01621439  
    0.01621439  (total)
  ? Error
  ? No convergence
  ? The problem occurs in Multi

  ERROR EXIT
  CURRENT STACK:      MAIN


  
**********************************************************************************************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      21       59.38       500      610      700      
900      950      970     1000     1100     1400     1410
                                           VAR    BASINP    GEOM    
SYMINP    ZMAT    AOBASIS   BASIS      S        T        V

  should i do a noreorient