GRAPH

Information needed to generate electron density contour maps can be written to an unformatted file, <name>.gpt, by using the keyword GRAPH. GRAPH first calls MULLIK in order to generate the inverse-square-root of the overlap matrix, which is required for the re-normalization of the eigenvectors. All data essential for the graphics package DENSITY are then output.

GRAPHF

Information needed by program 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 is added, in which case all M.O.s are written out.

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