(move the cursor over the file to see what the parts are)
|
A one-line description of the symmetry functions used is output.
If symmetry is used, the geometry of benzene can be
defined using two parameters, the C-C and C-H bond-length distances. All other coordinates are defined by symmetry.
All symmetry data in the input data set is output at the start of the calculation.
Here, the C-C bond-length (function 1) of atom 2 is used in defining the bond-lengths of atoms 3-6, and the C-H bond-length
of atom 7 is used in defining the C-H bond lengths of atoms 8-12.
|
*******************************************************************************
** Site#: 21 For non-commercial use only Version 7.061W **
*******************************************************************************
** Cite this work as: MOPAC2007, James J. P. Stewart, Stewart Computational **
** Chemistry, Version 7.061W web: HTTP://OpenMOPAC.net Days remaining: 364 **
*******************************************************************************
** **
** MOPAC2007 **
** **
*******************************************************************************
PM6 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Sun Mar 4 19:41:54 2007 *
* SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
*******************************************************************************
PARAMETER DEPENDENCE DATA
REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)
2 1 3 4 5 6
7 1 8 9 10 11 12
DESCRIPTIONS OF THE FUNCTIONS USED
1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
SYMMETRY
Benzene
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 0.0000000 0.000000 0.000000
2 C 1.4000000 * 0.000000 0.000000 1 0 0
3 C 1.4000000 120.000000 0.000000 2 1 0
4 C 1.4000000 120.000000 0.000000 3 2 1
5 C 1.4000000 120.000000 0.000000 4 3 2
6 C 1.4000000 120.000000 0.000000 5 4 3
7 H 1.1000000 * 120.000000 180.000000 1 6 5
8 H 1.1000000 120.000000 180.000000 5 6 1
9 H 1.1000000 120.000000 180.000000 2 1 6
10 H 1.1000000 120.000000 180.000000 6 1 2
11 H 1.1000000 120.000000 180.000000 3 2 1
12 H 1.1000000 120.000000 180.000000 4 3 2
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.4000 0.0000 0.0000
3 C 2.1000 1.2124 0.0000
4 C 1.4000 2.4249 0.0000
5 C 0.0000 2.4249 0.0000
6 C -0.7000 1.2124 0.0000
7 H -0.5500 -0.9526 0.0000
8 H -0.5500 3.3775 0.0000
9 H 1.9500 -0.9526 0.0000
10 H -1.8000 1.2124 0.0000
11 H 3.2000 1.2124 0.0000
12 H 1.9500 3.3775 0.0000
H (PM6): J. J. P. Stewart J. Mol. Mod. (to be submitted)!
C (PM6): J. J. P. Stewart J. Mol. Mod. (to be submitted)!
Empirical Formula: C6 H6
MOLECULAR POINT GROUP : D6h
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 15
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 48.852 HEAT: 24.46682
CYCLE: 2 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 36.238 HEAT: 24.26292
CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 13.948 HEAT: 24.20688
CYCLE: 4 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 4.393 HEAT: 24.19374
CYCLE: 5 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 2.448 HEAT: 24.19197
CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.132 HEAT: 24.19160
RMS GRADIENT = 0.13170 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
SYMMETRY
Benzene
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM6 CALCULATION
MOPAC2007 (Version: 7.061W)
Sun Mar 4 19:41:54 2007
No. of days left = 364
FINAL HEAT OF FORMATION = 24.19160 KCAL = 101.21766 KJ
TOTAL ENERGY = -815.66132 EV
ELECTRONIC ENERGY = -3282.81371 EV POINT GROUP: D6h
CORE-CORE REPULSION = 2467.15239 EV
COSMO AREA = 120.13 SQUARE ANGSTROMS
COSMO VOLUME = 108.61 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 9.63796
NO. OF FILLED LEVELS = 15
MOLECULAR WEIGHT = 78.113
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 9 H 8 4.97371
H 7 H 12 4.30736
H 12 C 2 0.00000
SCF CALCULATIONS = 10
COMPUTATION TIME = 0.047 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 0.0000000 0.000000 0.000000
2 C 1.3986648 * 0.000000 0.000000 1 0 0
3 C 1.3986648 120.000000 0.000000 2 1 0
4 C 1.3986648 120.000000 0.000000 3 2 1
5 C 1.3986648 120.000000 0.000000 4 3 2
6 C 1.3986648 120.000000 0.000000 5 4 3
7 H 1.0881890 * 120.000000 180.000000 1 6 5
8 H 1.0881890 120.000000 180.000000 5 6 1
9 H 1.0881890 120.000000 180.000000 2 1 6
10 H 1.0881890 120.000000 180.000000 6 1 2
11 H 1.0881890 120.000000 180.000000 3 2 1
12 H 1.0881890 120.000000 180.000000 4 3 2
Empirical Formula: C6 H6
MOLECULAR POINT GROUP : D6h
EIGENVALUES
-29.73046 -25.87017 -25.87017 -21.19583 -21.19583 -17.77993 -15.73087 -15.06747
-14.19682 -14.19682 -13.16066 -11.93739 -11.93739 -9.63796 -9.63796 0.38156
0.38156 2.71421 4.48356 4.48356 5.03248 5.31962 5.31962 5.56436
5.60665 6.08034 6.08034 6.27856 6.27856 6.46956
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C -0.143633 4.1436 1.10599 3.03765
2 C -0.143633 4.1436 1.10599 3.03765
3 C -0.143633 4.1436 1.10599 3.03765
4 C -0.143633 4.1436 1.10599 3.03765
5 C -0.143633 4.1436 1.10599 3.03765
6 C -0.143633 4.1436 1.10599 3.03765
7 H 0.143633 0.8564 0.85637
8 H 0.143633 0.8564 0.85637
9 H 0.143633 0.8564 0.85637
10 H 0.143633 0.8564 0.85637
11 H 0.143633 0.8564 0.85637
12 H 0.143633 0.8564 0.85637
DIPOLE X Y Z TOTAL
POINT-CHG. 0.000 0.000 0.000 0.000
HYBRID 0.000 0.000 0.000 0.000
SUM 0.000 0.000 0.000 0.000
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 C 1.3987 0.0000 0.0000
3 C 2.0980 1.2113 0.0000
4 C 1.3987 2.4226 0.0000
5 C 0.0000 2.4226 0.0000
6 C -0.6993 1.2113 0.0000
7 H -0.5441 -0.9424 0.0000
8 H -0.5441 3.3650 0.0000
9 H 1.9428 -0.9424 0.0000
10 H -1.7875 1.2113 0.0000
11 H 3.1862 1.2113 0.0000
12 H 1.9428 3.3650 0.0000
ATOMIC ORBITAL ELECTRON POPULATIONS
1.10599 0.99787 1.03977 1.00000 1.10599 0.99787 1.03977 1.00000
1.10599 1.06072 0.97693 1.00000 1.10599 0.99787 1.03977 1.00000
1.10599 0.99787 1.03977 1.00000 1.10599 1.06072 0.97693 1.00000
0.85637 0.85637 0.85637 0.85637 0.85637 0.85637
TOTAL CPU TIME: 0.08 SECONDS
== MOPAC DONE ==