本帖最后由 718281828kc 于 2014-5-31 23:10 编辑
那个Example原来是甲醛啊。。。
话说一运行就直接秒杀了(0.04s, by PM7)
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** Site#: 19838 For non-commercial use only Version 14.083W 32BITS**
*******************************************************************************
** Cite this work as: **
** **
** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, **
** Version 14.083W web: XXXXXXXXXXXXXXXXXXXX Days remaining: 297 **
** **
** 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: Sat May 31 21:25:57 2014 *
* 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)
3 1 4
3 2 4
DESCRIPTIONS OF THE FUNCTIONS USED
1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE
SYMMETRY
Formaldehyde
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 C 1.21081526 * 0.0000000 0.0000000 1 0 0
3 H 1.09749962 * 122.0235013 * 0.0000000 2 1 0
4 H 1.09749962 122.0235013 180.0000000 2 1 3
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.2108 0.0000 0.0000
3 H 1.7928 0.9305 0.0000
4 H 1.7928 -0.9305 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)
XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
Empirical Formula: C H2 O = 4 atoms
MOLECULAR POINT GROUP : C2v
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 15.739 HEAT: -25.44830
CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 16.864 HEAT: -25.47569
CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.919 HEAT: -25.54241
RMS GRADIENT = 0.91931 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
SYMMETRY
Formaldehyde
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2012 (Version: 14.083W)
Sat May 31 21:25:57 2014
No. of days left = 297
FINAL HEAT OF FORMATION = -25.54241 KCAL/MOL = -106.86944 KJ/MOL
TOTAL ENERGY = -444.38126 EV
ELECTRONIC ENERGY = -840.31531 EV POINT GROUP: C2v
CORE-CORE REPULSION = 395.93406 EV
COSMO AREA = 60.70 SQUARE ANGSTROMS
COSMO VOLUME = 42.52 CUBIC ANGSTROMS
GRADIENT NORM = 0.91931
IONIZATION POTENTIAL = 10.352991 EV
HOMO LUMO ENERGIES (EV) = -10.353 0.402
NO. OF FILLED LEVELS = 6
MOLECULAR WEIGHT = 30.026
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 3 O 1 2.00299
H 4 O 1 1.65067
O 1 C 2 0.00000
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 0.031 SECONDS
COMPUTATION TIME = 0.031 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 0.00000000 0.0000000 0.0000000 0 0 0
2 C 1.20614565 * 0.0000000 0.0000000 1 0 0
3 H 1.09115836 * 121.2760970 * 0.0000000 2 1 0
4 H 1.09115836 121.2760970 180.0000000 2 1 3
CARTESIAN COORDINATES
1 O 0.000000000 0.000000000 0.000000000
2 C 1.206145652 0.000000000 0.000000000
3 H 1.772634262 0.932586309 0.000000000
4 H 1.772634262 -0.932586309 0.000000000
Empirical Formula: C H2 O = 4 atoms
MOLECULAR POINT GROUP : C2v
EIGENVALUES
-31.15115 -23.10300 -16.82179 -14.94648 -14.14073 -10.35299 0.40195 4.45980
4.85299 5.06188
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 O -0.402102 6.4021 1.87897 4.52313
2 C 0.202234 3.7978 1.15118 2.64659
3 H 0.099934 0.9001 0.90007
4 H 0.099934 0.9001 0.90007
DIPOLE X Y Z TOTAL
POINT-CHG. 2.873 -0.000 0.000 2.873
HYBRID -0.207 -0.000 -0.000 0.207
SUM 2.666 -0.000 0.000 2.666
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 O 1.87897 1.26277 1.94677 1.31360
2 C 1.15118 0.89165 1.06853 0.68640
3 H 0.90007
4 H 0.90007
TOTAL JOB TIME: 0.04 SECONDS
== MOPAC DONE ==
结果还是挺准的。。。甲醛的生成焓是-116kJ/mol，误差对于半经验方法来说是可以接受的，大概10kJ/mol。。。
那个Example原来是甲醛啊。。。
话说一运行就直接秒杀了(0.04s, by PM7)
*******************************************************************************
** Site#: 19838 For non-commercial use only Version 14.083W 32BITS**
*******************************************************************************
** Cite this work as: **
** **
** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, **
** Version 14.083W web: XXXXXXXXXXXXXXXXXXXX Days remaining: 297 **
** **
** 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: Sat May 31 21:25:57 2014 *
* 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)
3 1 4
3 2 4
DESCRIPTIONS OF THE FUNCTIONS USED
1 BOND LENGTH IS SET EQUAL TO THE REFERENCE BOND LENGTH
2 BOND ANGLE IS SET EQUAL TO THE REFERENCE BOND ANGLE
SYMMETRY
Formaldehyde
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 C 1.21081526 * 0.0000000 0.0000000 1 0 0
3 H 1.09749962 * 122.0235013 * 0.0000000 2 1 0
4 H 1.09749962 122.0235013 180.0000000 2 1 3
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.2108 0.0000 0.0000
3 H 1.7928 0.9305 0.0000
4 H 1.7928 -0.9305 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)
XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
Empirical Formula: C H2 O = 4 atoms
MOLECULAR POINT GROUP : C2v
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 6
Geometry optimization using EF
DIAGONAL MATRIX USED AS START HESSIAN
CYCLE: 1 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 15.739 HEAT: -25.44830
CYCLE: 2 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 16.864 HEAT: -25.47569
CYCLE: 3 TIME: 0.000 TIME LEFT: 2.00D GRAD.: 0.919 HEAT: -25.54241
RMS GRADIENT = 0.91931 IS LESS THAN CUTOFF = 1.00000
-------------------------------------------------------------------------------
SYMMETRY
Formaldehyde
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
PM7 CALCULATION
MOPAC2012 (Version: 14.083W)
Sat May 31 21:25:57 2014
No. of days left = 297
FINAL HEAT OF FORMATION = -25.54241 KCAL/MOL = -106.86944 KJ/MOL
TOTAL ENERGY = -444.38126 EV
ELECTRONIC ENERGY = -840.31531 EV POINT GROUP: C2v
CORE-CORE REPULSION = 395.93406 EV
COSMO AREA = 60.70 SQUARE ANGSTROMS
COSMO VOLUME = 42.52 CUBIC ANGSTROMS
GRADIENT NORM = 0.91931
IONIZATION POTENTIAL = 10.352991 EV
HOMO LUMO ENERGIES (EV) = -10.353 0.402
NO. OF FILLED LEVELS = 6
MOLECULAR WEIGHT = 30.026
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 3 O 1 2.00299
H 4 O 1 1.65067
O 1 C 2 0.00000
SCF CALCULATIONS = 4
WALL-CLOCK TIME = 0.031 SECONDS
COMPUTATION TIME = 0.031 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 0.00000000 0.0000000 0.0000000 0 0 0
2 C 1.20614565 * 0.0000000 0.0000000 1 0 0
3 H 1.09115836 * 121.2760970 * 0.0000000 2 1 0
4 H 1.09115836 121.2760970 180.0000000 2 1 3
CARTESIAN COORDINATES
1 O 0.000000000 0.000000000 0.000000000
2 C 1.206145652 0.000000000 0.000000000
3 H 1.772634262 0.932586309 0.000000000
4 H 1.772634262 -0.932586309 0.000000000
Empirical Formula: C H2 O = 4 atoms
MOLECULAR POINT GROUP : C2v
EIGENVALUES
-31.15115 -23.10300 -16.82179 -14.94648 -14.14073 -10.35299 0.40195 4.45980
4.85299 5.06188
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 O -0.402102 6.4021 1.87897 4.52313
2 C 0.202234 3.7978 1.15118 2.64659
3 H 0.099934 0.9001 0.90007
4 H 0.099934 0.9001 0.90007
DIPOLE X Y Z TOTAL
POINT-CHG. 2.873 -0.000 0.000 2.873
HYBRID -0.207 -0.000 -0.000 0.207
SUM 2.666 -0.000 0.000 2.666
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 O 1.87897 1.26277 1.94677 1.31360
2 C 1.15118 0.89165 1.06853 0.68640
3 H 0.90007
4 H 0.90007
TOTAL JOB TIME: 0.04 SECONDS
== MOPAC DONE ==
结果还是挺准的。。。甲醛的生成焓是-116kJ/mol，误差对于半经验方法来说是可以接受的，大概10kJ/mol。。。