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*******************************************************************************
** **
** MOPAC v22.0.6 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
MNDO CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Thu Apr 13 11:25:54 2023 *
* MNDO - The MNDO Hamiltonian to be used
* OPEN(M,N) - THERE ARE 1 ELECTRONS IN 2 LEVELS
* PRECISE - TIGHTER CRITERIA TO BE USED
* 1SCF - DO 1 SCF AND THEN STOP
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* GRADIENTS - ALL GRADIENTS TO BE PRINTED
*******************************************************************************
open(1,2) 1SCF MNDO GRADIENTS PRECISE
SIH HEAT OF FORMATION (MNDO)= 90.215
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 Si 0.00000000 0.0000000 0.0000000 0 0 0
2 H 1.37437054 * 0.0000000 0.0000000 1 0 0
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 Si 0.0000 0.0000 0.0000
2 H 1.3744 0.0000 0.0000
H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
Si: (MNDO): M.J.S.DEWAR, ET. AL. ORGANOMETALLICS 5, 375 (1986)
Empirical Formula: H Si = 2 atoms
MOLECULAR POINT GROUP : C*v
THERE ARE 2 DOUBLY FILLED LEVELS
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 2
NO. OF LEVELS WITH OCCUPANCY 0.500 = 2
-------------------------------------------------------------------------------
open(1,2) 1SCF MNDO GRADIENTS PRECISE
SIH HEAT OF FORMATION (MNDO)= 90.215
1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
SCF FIELD WAS ACHIEVED
MNDO CALCULATION
MOPAC v22.0.6 MacOS
Thu Apr 13 11:25:54 2023
FINAL HEAT OF FORMATION = 90.21521 KCAL/MOL = 377.46045 KJ/MOL
COSMO AREA = 77.32 SQUARE ANGSTROMS
COSMO VOLUME = 63.39 CUBIC ANGSTROMS
GRADIENT NORM = 0.00072 = 0.00051 PER ATOM
NO. OF FILLED LEVELS = 2
AND NO. OF OPEN LEVELS = 2
MOLECULAR WEIGHT = 29.0934 POINT GROUP: C*v
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 2 Si 1 1.37437
H 2 Si 1 0.00000
Si 1 H 2 0.00000
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.012 SECONDS
COMPUTATION TIME = 0.039 SECONDS
FINAL POINT AND DERIVATIVES
PARAMETER ATOM TYPE VALUE GRADIENT
1 2 H BOND 1.374371 -0.000717 KCAL/ANGSTROM
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 Si 0.00000000 0.0000000 0.0000000 0 0 0
2 H 1.37437054 * 0.0000000 0.0000000 1 0 0
CARTESIAN COORDINATES
1 Si 0.000000000 0.000000000 0.000000000
2 H 1.374370540 0.000000000 0.000000000
Empirical Formula: H Si = 2 atoms
MOLECULAR POINT GROUP : C*v
EIGENVALUES
-15.87388 -8.20273 -0.96708 -0.96708 3.30250
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 Si 0.416850 3.5832 1.81127 1.77188
2 H -0.416850 1.4168 1.41685
DIPOLE X Y Z TOTAL
POINT-CHG. -2.752 0.000 0.000 2.752
HYBRID 3.079 -0.000 -0.000 3.079
SUM 0.327 -0.000 -0.000 0.327
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 Si 1.81127 0.77188 0.50000 0.50000
2 H 1.41685
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.03 SECONDS
== MOPAC DONE ==
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