MOPAC2009

 

RM1 is a feature of MOPAC2009

 
MOPAC2009 is now available, free for academics, from http://openmopac.net.

If you qualify for Academic not-for-profit use request a password and download.

 

How to use RM1 in MOPAC2009:

Prepare an input data file and simply use the RM1 keyword, as shown in the next tab (.mop).

 

Graphical user interfaces for MOPAC2009


RM1
Formaldehyde
 
   C  0.000000  1    0.000000  1    0.000000  1        0       0       0   
   O  1.293127  1    0.000000  1    0.000000  1        1       0       0   
   H  1.032000  1  170.611345  1    0.000000  1        1       2       0   
   H  1.032000  1   94.694328  1  180.025623  1        1       2       3 


                     SUMMARY OF   RM1   CALCULATION

                                                       MOPAC2009 (Version: 9.189L)
                                                       Wed Dec 16 13:24:27 2009

           Empirical Formula: C H2 O  =     4 atoms

RM1
 Formaldehyde



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     
     SCF FIELD WAS ACHIEVED                                   

          HEAT OF FORMATION       =        -29.51272 KCAL =    -123.48121 KJ
          TOTAL ENERGY            =       -469.62079 EV
          ELECTRONIC ENERGY       =       -863.15339 EV
          CORE-CORE REPULSION     =        393.53260 EV
          GRADIENT NORM           =          0.52870
          DIPOLE                  =          2.20347 DEBYE    POINT GROUP:       C2v 
          NO. OF FILLED LEVELS    =          6
          IONIZATION POTENTIAL    =         10.561568 EV
          HOMO LUMO ENERGIES (EV) =        -10.562  0.905
          MOLECULAR WEIGHT        =         30.026
          COSMO AREA              =         60.93 SQUARE ANGSTROMS
          COSMO VOLUME            =         42.77 CUBIC ANGSTROMS

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H     4    O     2     2.03265
            H     3    O     2     1.63881
            O     2    C     1     0.00229
          SCF CALCULATIONS        =         17
          COMPUTATION TIME        =          0.030 SECONDS


          FINAL GEOMETRY OBTAINED                                    CHARGE
RM1
 Formaldehyde

  C     0.05595194 +1   -0.0478627 +1   -0.0687489 +1                         0.2092
  O     1.21144707 +1    7.1055105 +1   -6.5432010 +1     1     0     0      -0.2816
  H     1.09804505 +1  123.2388960 +1   39.2649561 +1     1     2     0       0.0362
  H     1.09823505 +1  123.2236096 +1 -179.5719763 +1     1     2     3       0.0362


 *******************************************************************************
 ** Site#: 6270            For non-commercial use only         Version 9.189L **
 *******************************************************************************
 ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational  **
 ** Chemistry, Version 9.189L web:        OpenMOPAC.net                       **
 *******************************************************************************
 **                                                                           **
 **                                MOPAC2009                                  **
 **                                                                           **
 *******************************************************************************

                            RM1 CALCULATION RESULTS


 *******************************************************************************
 *  CALCULATION DONE:                                Wed Dec 16 13:24:27 2009  *
 *  RM1      - The RM1 Hamiltonian to be used
 *  T=       - A TIME OF 172800.0 SECONDS REQUESTED
 *  DUMP=N   - RESTART FILE WRITTEN EVERY  7200.000 SECONDS
 *******************************************************************************
RM1
 Formaldehyde

  ATOM  CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE 
 NUMBER  SYMBOL    (ANGSTROMS)    (DEGREES)     (DEGREES) 
   (I)              NA:I          NB:NA:I       NC:NB:NA:I       NA    NB    NC 
     1       C          0.00000000  *    0.0000000  *    0.0000000  *
     2       O          1.29312700  *    0.0000000  *    0.0000000  *     1     0     0
     3       H          1.03200000  *  170.6113450  *    0.0000000  *     1     2     0
     4       H          1.03200000  *   94.6943280  * -179.9743770  *     1     2     3
 


          CARTESIAN COORDINATES 

    NO.       ATOM         X         Y         Z

     1         C        0.0000    0.0000    0.0000
     2         O        1.2931    0.0000    0.0000
     3         H       -1.0182    0.1684    0.0000
     4         H       -0.0845   -1.0285    0.0005

  H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)
  O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006)

           Empirical Formula: C H2 O  =     4 atoms



      MOLECULAR POINT GROUP   :   Cs  


      RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =    6

      Geometry optimization using EF

          DIAGONAL MATRIX USED AS START HESSIAN

 CYCLE:     1 TIME:   0.002 TIME LEFT:  2.00D  GRAD.:   183.851 HEAT: 19.74656
 CYCLE:     2 TIME:   0.000 TIME LEFT:  2.00D  GRAD.:    80.062 HEAT:-.1044312
 CYCLE:    15 TIME:   0.001 TIME LEFT:  2.00D  GRAD.:     1.950 HEAT:-29.51091
 CYCLE:    16 TIME:   0.001 TIME LEFT:  2.00D  GRAD.:     0.529 HEAT:-29.51269

     RMS GRADIENT =  0.52870  IS LESS THAN CUTOFF =  1.00000



 -------------------------------------------------------------------------------
RM1
 Formaldehyde



     GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).     
     SCF FIELD WAS ACHIEVED                                   


                                RM1    CALCULATION
                                                       MOPAC2009 (Version: 9.189L)
                                                       Wed Dec 16 13:24:27 2009




          FINAL HEAT OF FORMATION =        -29.51272 KCAL =    -123.48121 KJ


          TOTAL ENERGY            =       -469.62079 EV
          ELECTRONIC ENERGY       =       -863.15339 EV  POINT GROUP:     C2v 
          CORE-CORE REPULSION     =        393.53260 EV
          COSMO AREA              =         60.93 SQUARE ANGSTROMS
          COSMO VOLUME            =         42.77 CUBIC ANGSTROMS

          GRADIENT NORM           =          0.52870
          IONIZATION POTENTIAL    =         10.561568 EV
          HOMO LUMO ENERGIES (EV) =        -10.562  0.905
          NO. OF FILLED LEVELS    =          6
          MOLECULAR WEIGHT        =         30.026

          MOLECULAR DIMENSIONS (Angstroms)

            Atom       Atom       Distance
            H     4    O     2     2.03265
            H     3    O     2     1.63881
            O     2    C     1     0.00229


          SCF CALCULATIONS        =         17
          COMPUTATION TIME        =          0.028 SECONDS




  ATOM  CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE 
 NUMBER  SYMBOL    (ANGSTROMS)    (DEGREES)     (DEGREES) 
   (I)              NA:I          NB:NA:I       NC:NB:NA:I       NA    NB    NC 
     1       C          0.05595194  *   -0.0478627  *   -0.0687489  *
     2       O          1.21144707  *    7.1055105  *   -6.5432010  *     1     0     0
     3       H          1.09804505  *  123.2388960  *   39.2649561  *     1     2     0
     4       H          1.09823505  *  123.2236096  * -179.5719763  *     1     2     3

           Empirical Formula: C H2 O  =     4 atoms



      MOLECULAR POINT GROUP   :   C2v 


                  EIGENVALUES  
 -37.54242 -24.31115 -16.88584 -16.11395 -14.29900 -10.56157   0.90482   3.49775
   4.03068   6.34071


              NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS

  ATOM NO.   TYPE          CHARGE      No. of ELECS.   s-Pop       p-Pop       
    1          C           0.209243        3.7908     1.21237     2.57838
    2          O          -0.281641        6.2816     1.90288     4.37876
    3          H           0.036219        0.9638     0.96378
    4          H           0.036179        0.9638     0.96382
 DIPOLE           X         Y         Z       TOTAL
 POINT-CHG.    -1.848     0.000     0.001     1.848
 HYBRID        -0.355     0.000     0.001     0.355
 SUM           -2.203     0.000     0.002     2.203


          CARTESIAN COORDINATES 

    NO.       ATOM               X         Y         Z

     1         C                  0.0560   -0.0479   -0.0687
     2         O                  1.2674   -0.0479   -0.0687
     3         H                 -0.5459    0.8705   -0.0687
     4         H                 -0.5458   -0.9666   -0.0619


          ATOMIC ORBITAL ELECTRON POPULATIONS

   1.21237   0.90748   0.96130   0.70960   1.90288   1.17476   1.91359   1.29041
   0.96378   0.96382



 TOTAL CPU TIME:             0.03 SECONDS

 == MOPAC DONE ==