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|
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:07 2021 *
* AM1 - The AM1 Hamiltonian to be used
* PULAY - PULAY'S METHOD TO BE USED IN SCF
* 1SCF - DO 1 SCF AND THEN STOP
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
1SCF AM1 PULAY
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 O 1.1600 0.0000 0.0000
3 O -1.1600 0.0000 0.0000
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8
-------------------------------------------------------------------------------
1SCF AM1 PULAY
comment1
comment2
1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:07 2021
FINAL HEAT OF FORMATION = -77.16706 KCAL/MOL = -322.86699 KJ/MOL
COSMO AREA = 65.42 SQUARE ANGSTROMS
COSMO VOLUME = 47.12 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 13.311275 EV
HOMO LUMO ENERGIES (EV) = -13.311 1.142
NO. OF FILLED LEVELS = 8
MOLECULAR WEIGHT = 44.0098 POINT GROUP: D*h
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 3 O 2 2.32000
O 3 O 2 0.00000
C 1 O 2 0.00000
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.008 SECONDS
COMPUTATION TIME = 0.008 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 C 0.000000000 0.000000000 0.000000000
2 O 1.160000000 0.000000000 0.000000000
3 O -1.160000000 0.000000000 0.000000000
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
EIGENVALUES
-42.04348 -40.53171 -22.67411 -18.80974 -18.80974 -18.03757 -13.31127 -13.31127
1.14183 1.14183 2.35745 6.61740
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.410285 3.5897 1.22251 2.36720
2 O -0.205143 6.2051 1.90097 4.30417
3 O -0.205143 6.2051 1.90097 4.30417
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.22251 0.86953 0.74883 0.74883
2 O 1.90097 1.05301 1.62558 1.62558
3 O 1.90097 1.05301 1.62558 1.62558
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:07 2021 *
* AM1 - The AM1 Hamiltonian to be used
* PULAY - PULAY'S METHOD TO BE USED IN SCF
* 1SCF - DO 1 SCF AND THEN STOP
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
1SCF AM1 PULAY
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 O 1.1600 0.0000 0.0000
3 O -1.1600 0.0000 0.0000
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8
-------------------------------------------------------------------------------
1SCF AM1 PULAY
comment1
comment2
1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:07 2021
FINAL HEAT OF FORMATION = -77.16706 KCAL/MOL = -322.86699 KJ/MOL
COSMO AREA = 65.42 SQUARE ANGSTROMS
COSMO VOLUME = 47.12 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 13.311275 EV
HOMO LUMO ENERGIES (EV) = -13.311 1.142
NO. OF FILLED LEVELS = 8
MOLECULAR WEIGHT = 44.0098 POINT GROUP: D*h
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 3 O 2 2.32000
O 3 O 2 0.00000
C 1 O 2 0.00000
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.016 SECONDS
COMPUTATION TIME = 0.016 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 C 0.000000000 0.000000000 0.000000000
2 O 1.160000000 0.000000000 0.000000000
3 O -1.160000000 0.000000000 0.000000000
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
EIGENVALUES
-42.04348 -40.53171 -22.67411 -18.80974 -18.80974 -18.03757 -13.31127 -13.31127
1.14183 1.14183 2.35745 6.61740
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.410285 3.5897 1.22251 2.36720
2 O -0.205143 6.2051 1.90097 4.30417
3 O -0.205143 6.2051 1.90097 4.30417
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.22251 0.86953 0.74883 0.74883
2 O 1.90097 1.05301 1.62558 1.62558
3 O 1.90097 1.05301 1.62558 1.62558
*******************************************************************************
** Cite this program as: MOPAC2016, Version: 21.298M, James J. P. Stewart, **
** web-site: HTTP://OpenMOPAC.net. **
*******************************************************************************
** **
** MOPAC2016 **
** **
*******************************************************************************
AM1 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Fri Oct 29 13:45:07 2021 *
* AM1 - The AM1 Hamiltonian to be used
* PULAY - PULAY'S METHOD TO BE USED IN SCF
* 1SCF - DO 1 SCF AND THEN STOP
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
*******************************************************************************
1SCF AM1 PULAY
comment1
comment2
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 C 0.0000 0.0000 0.0000
2 O 1.1600 0.0000 0.0000
3 O -1.1600 0.0000 0.0000
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8
-------------------------------------------------------------------------------
1SCF AM1 PULAY
comment1
comment2
1SCF WAS SPECIFIED, SO BFGS WAS NOT USED
SCF FIELD WAS ACHIEVED
AM1 CALCULATION
MOPAC2016 (Version: 21.298M)
Fri Oct 29 13:45:07 2021
FINAL HEAT OF FORMATION = -77.16706 KCAL/MOL = -322.86699 KJ/MOL
COSMO AREA = 65.42 SQUARE ANGSTROMS
COSMO VOLUME = 47.12 CUBIC ANGSTROMS
IONIZATION POTENTIAL = 13.311275 EV
HOMO LUMO ENERGIES (EV) = -13.311 1.142
NO. OF FILLED LEVELS = 8
MOLECULAR WEIGHT = 44.0098 POINT GROUP: D*h
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 3 O 2 2.32000
O 3 O 2 0.00000
C 1 O 2 0.00000
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 0.023 SECONDS
COMPUTATION TIME = 0.022 SECONDS
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 C 0.00000000 * 0.00000000 * 0.00000000 *
2 O 1.16000000 * 0.00000000 * 0.00000000 *
3 O -1.16000000 * 0.00000000 * 0.00000000 *
CARTESIAN COORDINATES
1 C 0.000000000 0.000000000 0.000000000
2 O 1.160000000 0.000000000 0.000000000
3 O -1.160000000 0.000000000 0.000000000
Empirical Formula: C O2 = 3 atoms
MOLECULAR POINT GROUP : D*h
EIGENVALUES
-42.04348 -40.53171 -22.67411 -18.80974 -18.80974 -18.03757 -13.31127 -13.31127
1.14183 1.14183 2.35745 6.61740
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop
1 C 0.410285 3.5897 1.22251 2.36720
2 O -0.205143 6.2051 1.90097 4.30417
3 O -0.205143 6.2051 1.90097 4.30417
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
ATOMIC ORBITAL ELECTRON POPULATIONS
Atom s px py pz
1 C 1.22251 0.86953 0.74883 0.74883
2 O 1.90097 1.05301 1.62558 1.62558
3 O 1.90097 1.05301 1.62558 1.62558
**********************
* *
* JOB ENDED NORMALLY *
* *
**********************
TOTAL JOB TIME: 0.04 SECONDS
== MOPAC DONE ==
|
