(move the cursor over the file to see what the parts are)
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When a request is made for a license key, a unique
site number is assigned. This can be used for identifying the site where MOPAC2007 is being used. The site number is unique to each site.
MOPAC2007 is made available at no cost for Academic use.
A condition of that use is that the program should not be used in any for-profit activity.
This means that if you want to use MOPAC2007 in research for a for-profit organization you will need to get a commercial license.
The version number refers to the particular compilation of MOPAC2007.
The first number is the year (here 2007), the three decimals refer to the Julian date (here the 60th day of the year),
and the letter indicates the platform Windows (W) or Linux (L).
The "days remaining" shows how long this version of MOPAC2007 will be valid for.
Each new version of MOPAC2007 is valid for one year from its date of creation, so the "days remaining" can
be re-set by downloading a new copy of MOPAC2007 from OpenMOPAC.net.
Until PM6 is published, the only reference available is the program MOPAC2007.
The specific NDDO method used in the calculation is given here.
The precise date and time that the calculation was started is given here
Keyword "T=" can be used to define the CPU time allowed for this calculation.
If the keyword is not used (this case), then the default of two days is used.
"DUMP=n" can be used to set the time between writing a restart file. If a restart file is written,
and the job is stopped, then in most cases it can be restarted by using RESTART and, optionally, OLDENS.
If the keyword is not used (this case), then the default of two hours is used.
At the start of a calculation, all keywords are echoed back. In this case, the only keyword used
is "AM1." If there is any doubt of which keywords were used, this line should be read.
The second and third lines of the imput data set are output here.
These lines are not used by the program, they are indended for documenting the calculation.
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*******************************************************************************
** Site#: 1321 For non-commercial use only Version 7.060W **
*******************************************************************************
** Cite this work as: MOPAC2007, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 7.060W web: HTTP://OpenMOPAC.net Days remaining: 366 **
*******************************************************************************
** **
** MOPAC2007 **
** **
*******************************************************************************
AM1 CALCULATION RESULTS
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* CALCULATION DONE: Thu Mar 1 16:17:07 2007 *
* AM1 - The AM1 Hamiltonian to be used
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
*******************************************************************************
AM1
Formic acid
Example of normal geometry definition
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The input geometry is output here. An atom's position is defined using internal
coordinates if it has a connectivity (a number in the NA column), otherwise it is in Cartesian coordinates.
The optimization flag "1" is replaced here by "*"
The original journal reference for all elements used in the calculation are printed.
The Point-Group theory point group of the starting geometry is printed.
This might be different from the point-group at the end of the calculation if the geometry changes significantly.
The type of calculation (RHF, UHF, ROHF, etc.) is given here. If ROHF, then
the open-shell or active space will be indicated by the fractional occupancy of the M.O.s used in the SCF calculation.
The empirical formula is printed. This is the number and type of each element
used in the calculation.
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The geometry optimization process can be followed by watching how the heat of formation
and gradient norm decrease as the number of cycles of optimization increases.
Geometry optimization normally stops when the gradient norm, in kcal/mol/(Angstrom or radian),
drops below 1.0.
This is the normal geometry optimization termination message. If you
get this message, then most likely the calculation was successful
This is the normal Self Consistent Field calculation termination message. If any
other message is printed, the calculation is most likely faulty
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In MOPAC, the Heat of Formation is defined as the heat required in kcal/mol or KJ/mol to form one mole of a substance
from its elements in their standard state at 298K. For molecules and ions, the substance is gas-phase, for solvated, solution phase, and for crystals, the solid state.
The total energy is the sum of the electronic and nuclear (core-core) energies. This quantity is
only useful in debugging. It cannot be related to any observable or to anything calculated using high level methods.
The COSMO area is the total Solvent Accessible Surface area of the molecule. The default solvent is water.
The COSMO area is the size of the cavity that would need to exist in water (the default solvent)
for one molecule of the substance in solution.
The Ionization potential, in eV, is the smallest energy required to remove an electron.
In RHF calculations, it is the negative of the Highest Occupied Molecular Orbital energy (Koopmans' theorem), for UHF the HOMO
can be of either spin up or down, and for odd-electron ROHF systems it is the negative of the Singly Occupied Molecular Orbital energy, corrected
for the error arising from the use of "half electrons".
Number of doubly-occupied levels. For UHF, the number of alpha and beta electrons is given.
For ROHF, the number of doubly filled and fractionally filled levels is output. In this example, there are 9 filled levels corresponding
to the 18 valence electrons.
Each of the two oxygen atoms contributes 6 electrons, the carbon atom gives 4, and each hydrogen 1 electron. The molecular weight in grams is determined by the empirical formula and the standard atomic
weights of the elements. For chlorine, the standard atomic weight is 35.45.
The second and third molecular dimensions represent the size of the smallest rectangular hole
that the molecule could go through. The first molecular dimension is the
distance between the most distant atoms, the second dimension is the largest distance between two atoms in a plane perpendicular to the first dimension,
and the third dimension is the largest distance between two atoms in direction perpendicular to the first two dimensions.
The total CPU time used up in this calculation. If restarts were used, then the total time for all
the separate calculations
The number of separate SCF calculations run. In a geometry optimization, each cycle of optimization might involve more
than one SCF, particularly if the potential energy surface is complicated.
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The optimized geometry is printed. Note that the two dihedral angles were not
marked for optimization and are therefore exactly the same as the starting angles (0 and 180 degrees)
The point-group of the optimized geometry. Normally the same as that of the starting
geometry, but it can be different if the starting geometry was quantitatively incorrect
The energies, in electron volts, of the molecular orbitals. There are nine filled M.O.s in formic acid, so the highest filled M.O. has an energy of -11.8eV. The rest of the M.O.s are empty.
The "CHARGE" is the nuclear charge (a whole number) minus the number of
electrons in each atomic orbital. "p-Pop" is the number of electrons in all three "p" orbitals. If an atom has a "d" shell, then there
would be acolumn headed "d-Pop", and the numbers underneath would be the total "d" population.
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The molecular dipole, in Debye is given by the bottom right number, here 1.48.
Dipole moments for ions are defined in terms of an accelerating frame: The ion is centered on its center of mass, and the dipole
evaluated in the same way as for a molecule. If the center of mass changes, e.g. by doing isotopic substitution, then
the ion's dipole would also change.
Atomic orbital electron populations for each orbital are output.
If this message is NOT printed at the end of a run, something has gone wrong.
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