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*******************************************************************************
** Site#: 6541 For non-commercial use only Version 14.208M 64BITS**
*******************************************************************************
** Cite this work as: **
** **
** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, **
** Version 14.208M web: HTTP://OpenMOPAC.net Days remaining: 0 **
** **
** AND **
** **
** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. **
** DOI: 10.1021/ct3004645. **
*******************************************************************************
** **
** MOPAC2012 **
** **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Apr 8 16:57:57 2016 *
* SINGLET - SPIN STATE DEFINED AS A SINGLET
*
*
*
* CHARGE ON SYSTEM = 0
*
*
*
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS
* AUX - OUTPUT AUXILIARY INFORMATION
* LARGE - EXPANDED OUTPUT TO BE PRINTED
*******************************************************************************
AUX LARGE CHARGE=0 SINGLET
Title
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 O 0.00000000 * 0.0000000 * 0.0000000 * 0 0 0
2 H 0.97000000 * 0.0000000 * 0.0000000 * 1 0 0
3 H 0.97000000 * 109.4710000 * 0.0000000 * 1 2 0
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 H 0.9700 0.0000 0.0000
3 H -0.3233 0.9145 0.0000
===================== shared-memory parallel CPU Section ======================
** **
** MOPAC calculations will run in shared-memory parallel CPUs **
** **
** Number of Threads = 2 **
** **
** **
** For information on this work, see: **
** **
** Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. **
** DOI: 10.1021/ct3004645. **
** **
===================== shared-memory parallel CPU Section ======================
General Reference for PM7:
"Optimization of Parameters for Semiempirical Methods VI: More Modifications to the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
http://www.springerlink.com/openurl.asp?genre=article&id=doi:10.1007/s00894-012-1667-x
Empirical Formula: H2 O = 3 atoms
MOLECULAR POINT GROUP : C2v
SINGLET STATE CALCULATION
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 4
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 19.869 HEAT: -57.34670
CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 9.575 HEAT: -57.63802
CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.408 HEAT: -57.75215
CYCLE: 4 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.253 HEAT: -57.76033
CYCLE: 5 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.936 HEAT: -57.77420
CYCLE: 6 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 3.839 HEAT: -57.78020
CYCLE: 7 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 1.884 HEAT: -57.79659
CYCLE: 8 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.746 HEAT: -57.79898
GRADIENT = 0.74605 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
AUX LARGE CHARGE=0 SINGLET
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2012 (Version: 14.208M)
Fri Apr 8 16:57:57 2016
No. of days left = 0
FINAL HEAT OF FORMATION = -57.79898 KCAL/MOL = -241.83093 KJ/MOL
TOTAL ENERGY = -322.67918 EV
ELECTRONIC ENERGY = -469.14460 EV POINT GROUP: C2v
CORE-CORE REPULSION = 146.46542 EV
COSMO AREA = 42.43 SQUARE ANGSTROMS
COSMO VOLUME = 25.18 CUBIC ANGSTROMS
GRADIENT NORM = 0.74605
IONIZATION POTENTIAL = 12.111488 EV
HOMO LUMO ENERGIES (EV) = -12.111 4.047
NO. OF FILLED LEVELS = 4
MOLECULAR WEIGHT = 18.015
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 3 H 2 1.51885
H 2 O 1 0.58038
O 1 H 2 0.00000
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 0.016 SECONDS
COMPUTATION TIME = 0.011 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 O 0.00712366 * 0.0075399 * 0.0000000 * 0 0 0
2 H 0.95658454 * 2.5270685 * -0.0000000 * 1 0 0
3 H 0.95503323 * 105.2227260 * 0.0000000 * 1 2 0
CARTESIAN COORDINATES
1 O 0.007123662 0.007539924 0.000000000
2 H 0.963708206 0.007539924 0.000000000
3 H -0.243641254 0.929063354 0.000000000
Empirical Formula: H2 O = 3 atoms
MOLECULAR POINT GROUP : C2v
EIGENVALUES
-29.61013 -17.82488 -14.22206 -12.11149 4.04728 6.34250
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 O -0.648660 6.6487 1.81402 4.83464
2 H 0.324465 0.6755 0.67554
3 H 0.324195 0.6758 0.67580
DIPOLE X Y Z TOTAL
POINT-CHG. 1.100 1.435 0.000 1.808
HYBRID 0.196 0.257 -0.000 0.323
SUM 1.296 1.692 -0.000 2.131
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 O 1.81402 1.39976 1.43488 2.00000
2 H 0.67554
3 H 0.67580
TOTAL JOB TIME: 0.02 SECONDS
== MOPAC DONE ==
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