Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

`GRAPHF`¶

Information needed by program ` <http://mmb.pcb.ub.es/mopete.htm>`__Jmol can be written to a formatted file, <name>.mgf, by using the keyword GRAPHF. The number of M.O.s that are written to the <name>.mgf file is limited to 18, from the HOMO - 7 to the LUMO + 7, unless `ALLVEC <allvec.html>`__ is added, in which case all M.O.s are written out.

When GRAPHFis present in a job and the job run using MOPAC, a file named <name>.mfg will be written. If `HTML <html.html>`__ is also present, then a file <name>.html will also be produced. If JSmol and Firefox are both set up (see README) then the HTML file can be opened by double-clicking it. The default JSmol picture can be replaced by using “drag and drop” to put the file <name>.mfg into the JSmol window. After that, right-click on the window, and chose “Surfaces” then “Molecular Orbitals” or “Molecular Electrostatic Potentials”

For an example of a Jmol display of formaldehyde, download CH2O.zip, extract CH2O.mgf, then open it using Jmol.

The layout of the data generated by GRAPHF is as follows:

| Block 1, 1 line: Number of atoms (5 characters), plain text:

“MOPAC-Graphical data”, and version number

Block 2, 1 line per atom: Atom number (4 characters), Cartesian
coordinates (3 sets of 12 characters), net atomic charge (9
characters)
Block 3, 1 line per atom: Orbital exponents for “s”, “p”, and “d”
Slater orbitals. (3 sets of 11 characters)
Block 4, The molecular orbital, with orbital occupancy, symmetry
label, and orbital energy (the word “ORBITAL” followed by three
data),  followed by the molecular orbital coefficients in the order
M.O. 1, M.O.2, etc. (5 data per line, 15 characters per datum, FORTRAN
format: 5d15.8)  Only the M.O.s near the HOMO-LUMO gap are printed by
default; if all M.O.s are wanted, add “ALLVECS” to the keywords.
Block 5, Lower half of the inverse-square-root of overlap matrix.  The
number of values in this block is equal to (number of orbitals*(number
of orbitals + 1))/2.
Block 6, The word “Keywords:” followed by all the keywords used by
MOPAC

Here is an example of the formatted graphical output for formaldehyde:

        4 MOPAC-Graphical data Version 2012.13.084W
   8    0.0000000   0.0000000   0.0000000  -0.4021
   6    1.2061454   0.0000000   0.0000000   0.2022
   1    1.7726336   0.9325865   0.0000000   0.0999
   1    1.7726336  -0.9325865   0.0000000   0.0999
  5.9723090  2.3490170  0.0000000
  1.9422440  1.7087230  0.0000000
  1.2602370  0.0000000  0.0000000
  1.2602370  0.0000000  0.0000000
 ORBITAL 2  1a1    -31.1512
 0.75520477D+00 0.31619632D+00-0.55088963D-13 0.41993865D-15 0.44776995D+00
-0.31252711D+00-0.17139068D-12 0.78713393D-15 0.12552792D+00 0.12552792D+00
 ORBITAL 2  2a1    -23.1030
 0.44678743D+00-0.21739251D+00-0.16137612D-12-0.26361532D-14-0.61211721D+00
-0.31683413D+00 0.94813046D-13-0.67995621D-14-0.37286066D+00-0.37286066D+00
 ORBITAL 2  1b2    -16.8218
-0.15035834D-11 0.20483168D-11-0.49904401D+00 0.13495148D-13 0.14312189D-11
-0.60537599D-12-0.68005470D+00 0.18402699D-13-0.37978986D+00 0.37978986D+00
 ORBITAL 2  3a1    -14.9465
-0.41174238D+00 0.69580507D+00 0.22643079D-11-0.37332156D-13-0.20122702D-01
-0.49776465D+00 0.22195579D-11-0.33016642D-13-0.22152759D+00-0.22152759D+00
 ORBITAL 2  1b1    -14.1407
 0.18552941D-13-0.33414661D-13-0.21982604D-13-0.81043031D+00 0.90326145D-14
 0.28381532D-13-0.15571199D-13-0.58583505D+00 0.94779048D-14 0.99422656D-14
 ORBITAL 2  2b2    -10.3530
 0.37704735D-12-0.86986147D-12 0.85108048D+00-0.22340894D-13 0.17559565D-11
 0.14198503D-11-0.26793907D+00 0.63468158D-14-0.31927313D+00 0.31927313D+00
 ORBITAL 0  2b1      0.4020
 0.13700138D-14-0.37052559D-14 0.14864831D-13 0.58583505D+00 0.13893699D-13
 0.10452373D-13-0.21246886D-13-0.81043031D+00-0.79416368D-14-0.86343440D-14
 ORBITAL 0  4a1      4.4598
 0.63926318D-01 0.29624011D+00 0.47859322D-11 0.57807578D-14-0.63718739D+00
-0.57544235D-01-0.17063427D-10-0.18664932D-13 0.49941772D+00 0.49941772D+00
 ORBITAL 0  5a1      4.8530
-0.23754660D+00-0.52995989D+00 0.72976956D-11 0.26431656D-14 0.13565361D+00
-0.74220075D+00-0.29625156D-10-0.74271730D-14 0.21615998D+00 0.21615998D+00
 ORBITAL 0  3b2      5.0619
-0.85965055D-11-0.16052819D-10-0.16314743D+00 0.46147674D-14-0.76655349D-11
-0.32119585D-10 0.68244725D+00-0.18528031D-13-0.50380982D+00 0.50380982D+00
 INVERSE_MATRIX[10x10]=
 0.10152061D+01
 0.34382332D-01 0.10854231D+01
-0.49201222D-13-0.26196448D-13 0.10173931D+01
 0.25853303D-15 0.81940862D-15 0.17253659D-14 0.10155382D+01
-0.43891619D-01-0.17187613D+00-0.13356867D-11-0.44707586D-14 0.12455943D+01
 0.97039464D-01 0.18468975D+00-0.75616488D-12-0.43657337D-14 0.64705270D-01
 0.11189061D+01
 0.48999043D-12 0.32775063D-12-0.12089098D+00-0.66992995D-14 0.13387992D-10
 0.75712499D-11 0.12154968D+01
-0.50744617D-14-0.60050476D-14-0.47444270D-14-0.10287162D+00 0.11584584D-13
 0.38495983D-14-0.33798421D-14 0.10155382D+01
-0.10431978D-01-0.12065512D-01 0.23493179D-01 0.17778654D-15-0.28848108D+00
-0.16359743D+00-0.30700215D+00-0.56423657D-14 0.12375593D+01
-0.10431978D-01-0.12065512D-01-0.23493179D-01-0.35292516D-14-0.28848108D+00
-0.16359743D+00 0.30700215D+00-0.20620981D-13-0.64082680D-01 0.12375593D+01
 Keywords: SYMMETRY GRAPHF

GRAPHF¶

`GRAPHF`¶