Quantum chemical molecular modellingmichalak/mmod2008/L3.pdf · „General Atomic and Molecular...
Transcript of Quantum chemical molecular modellingmichalak/mmod2008/L3.pdf · „General Atomic and Molecular...
Quantum chemical molecular modelling
Dr. hab. Artur MichalakDepartment of Theoretical Chemistry
Faculty of Chemistry
Jagiellonian UniversityKraków, Poland
http://www.chemia.uj.edu.pl/~michalak/mmod/http://www.chemia.uj.edu.pl/~michalak/mmod2008/
In Polish: http://www.chemia.uj.edu.pl/~michalak/mmod2007/
Ck08
Lecture 3
• Basic ideas and methods of quantum chemistry:
Wave-function; Electron density; Schrodinger equation; Density Functional theory;
Born-Oppenheimer approximation; Variational principles in wave-function mechanics
and DFT; One-electron approximation; HF method; Electron correlation; KS method;
Wave-function-based electron correlation methods;
• Input data for QM calculations, GAMESS program:Molecular geometry, Z-Matrix, Basis sets in ab initio
calculations; input, output;
• Geometry of molecular systems:
Geometry optimization; Constrained optimization; Conformational analysis; Global minimum problem
• Electronic structure of molecular systems: Molecular orbitals (KS orbitals); Chemical bond; Deformation density; Localized orbitals; Population
analysis; Bond-orders
•Molecular vibrations, Thermodynamics; Chemical Reactivity:
Vibrational analysis; Thermodynamic properties; Modeling chemical reactions; Trantition state optimization and validation; Intrinsic Reaction Coordinate; Chemical reactivity indices; Molecular Electrostatic Potential;
Fukui Functions; Single- and Two-Reactant Reactivity Indices
• Other Topics:
Modelling of complex chemical processes – examples from catalysis; Molecular spectroscopy from ab initio
calculations; Advanced methods for electron correlation;Molecular dynamics; Modelling of large systems –
hybrid approaches (QM/MM); Solvation models
GAMESS
input/output
GAMESS
input/output
GAMESSGAMESS
„General Atomic and Molecular Electronic Structure System”
1. RHF, UHF, ROHF, GVB, MCSCF.
2. Calculates CI or MP2 corrections to the energy
of these SCF functions.
3. Calculates semi-empirical MNDO, AM1, or PM3
RHF, UHF, or ROHF wavefunctions.
4. Calculates analytic energy gradients for all SCF
wavefunctions, plus closed shell MP2 or CI.
5. Optimizes molecular geometries using the energy
gradient, in terms of Cartesian or internal coords.
6. Searches for potential energy surface saddle points.
„General Atomic and Molecular Electronic Structure System”
7. Computes the energy hessian, and thus normal modes,
vibrational frequencies, and IR intensities. The
Raman intensities are an optional follow on job.
8. Obtains anharmonic vibrational frequencies and
intensities (fundamentals or overtones).
9. Traces the intrinsic reaction path from a saddle
point to reactants or products.
10. Traces gradient extremal curves, which may lead from
one stationary point such as a minimum to another,
which might be a saddle point.
11. Follows the dynamic reaction coordinate, a classical
mechanics trajectory on the potential energy surface.
GAMESSGAMESS
„General Atomic and Molecular Electronic Structure System”
12. Computes radiative transition probabilities.
13. Evaluates spin-orbit coupled wavefunctions.
14. Applies finite electric fields, extracting the
molecule's linear polarizability, and first and
second order hyperpolarizabilities.
15. Evaluates analytic frequency dependent non-linear
optical polarizability properties, for RHF functions.
16. Obtains localized orbitals by the Foster-Boys,
Edmiston-Ruedenberg, or Pipek-Mezey methods, with
optional SCF or MP2 energy analysis of the LMOs.
GAMESSGAMESS
„General Atomic and Molecular Electronic Structure System”
17. Calculates the following molecular properties:
a. dipole, quadrupole, and octupole moments
b. electrostatic potential
c. electric field and electric field gradients
d. electron density and spin density
e. Mulliken and Lowdin population analysis
f. virial theorem and energy components
g. Stone's distributed multipole analysis
GAMESSGAMESS
„General Atomic and Molecular Electronic Structure System”
18. Models solvent effects by
a. effective fragment potentials (EFP)
b. polarizable continuum model (PCM)
c. conductor-like screening model (COSMO)
d. self-consistent reaction field (SCRF)
GAMESSGAMESS
Example input –
RHF calculations – geometry optimization for CH2
! EXAM01.
!
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
GAMESSGAMESS
! EXAM02.
$CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT LOCAL=BOYS $END
$SYSTEM TIMLIM=1 MEMORY=100000 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...3-B-1 state...UHF/STO-2G
Cnv 2
Carbon 6.0
Hydrogen 1.0 0.0 0.82884 0.7079
$END
Example input –
UHF calculations – CH2
GAMESSGAMESS
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
GAMESSGAMESS
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$ keyword_group_name
keyword = value
............................................
$END
$ keyword_group_name
keyword = value
............................................
$END
GAMESS example inputGAMESS example input
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
SCFTYP = {method / wave-function choice}
= RHF (default)
= UHF
= ROHF
= GVB
= MCSCF
keyword:
RUNTYP = {type of calculations}
= ENERGY (default) – SCF calculations
for provided geometry
= GRADIENT - 1SCF + gradients
= HESSIAN - 1SCF + grad. + second derivatives
(+vibrational analysis)
= OPTIMIZE - geometry optimization
[$STATPT group required]
= SADPOINT - transition state optimization
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
RUNTYP = {type of calculations}
= ENERGY (default) – SCF calculations
for provided geometry
= GRADIENT - 1SCF + gradients
= HESSIAN - 1SCF + grad. + second derivatives
(+vibrational analysis)
= OPTIMIZE - geometry optimization
[$STATPT group required]
= SADPOINT - transition state optimization
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
RUNTYP = {type of calculations}
= ENERGY (default) – SCF calculations
for provided geometry
= GRADIENT - 1SCF + gradients
= HESSIAN - 1SCF + grad. + second derivatives
(+vibrational analysis)
= OPTIMIZE - geometry optimization
[$STATPT group required]
= SADPOINT - transition state optimization
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
RUNTYP = {type of calculations}
= ENERGY (default) – SCF calculations
for provided geometry
= GRADIENT - 1SCF + gradients
= HESSIAN - 1SCF + grad. + second derivatives
(+vibrational analysis)
= OPTIMIZE - geometry optimization
[$STATPT group required]
= SADPOINT - transition state optimization
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
RUNTYP = {type of calculations}
= ENERGY (default) – SCF calculations
for provided geometry
= GRADIENT - 1SCF + gradients
= HESSIAN - 1SCF + grad. + second derivatives
(+vibrational analysis)
= OPTIMIZE - geometry optimization
[$STATPT group required]
= SADPOINT - transition state optimization
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
EXETYP = {type of the run}
= RUN (default)
= CHECK
= DEBUG
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
EXETYP = {type of the run}
= RUN (default)
= CHECK
= DEBUG
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
EXETYP = {type of the run}
= RUN (default)
= CHECK
= DEBUG
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
MAXIT = value (max. number of SCF iterations ; default 30)
ICHARG = value (charge of molecule)
MULT = value (multiplicity, 1 – singlet, 2 – doublet, etc.)
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
MAXIT = value (max. number of SCF iterations ; default 30)
ICHARG = value (charge of molecule)
MULT = value (multiplicity, 1 – singlet, 2 – doublet, etc.)
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
MAXIT = value (max. number of SCF iterations ; default 30)
ICHARG = value (charge of molecule)
MULT = value (multiplicity, 1 – singlet, 2 – doublet, etc.)
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
keyword:
MAXIT = value (max. number of SCF iterations ; default 30)
ICHARG = value (charge of molecule)
MULT = value (multiplicity, 1 – singlet, 2 – doublet, etc.)
GAMESS input
- $CONTRL group
GAMESS input
- $CONTRL group
COORDS = CART
= ZMT
= ZMTMPC
= UNIQUE
(default)
specifies in which format geometry
will be provided (in $DATA group)
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
dependending on COORDS value
COORDS = UNIQUE, CART :
atom-name, nuclear charge, X, Y, Z
(eg. H 1 0.0 0.0 0.0
C 6 1.1 0.0 0.0 )
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
dependending on COORDS value
COORDS = ZMT :
ATOM I distance J angle K torsion
eg. (H 1 1.1 2 125.0 3 180.0 )
For atoms 1-3 only required data!
GAMESS input - $DATA group
(molecular geometry)
GAMESS input - $DATA group
(molecular geometry)
1 line – title (any text)
2 line – symmetry point group
(eg. C1)
3 line empty (if symmetry other than C1 !)
next lines – atomic coordinates
dependending on COORDS value
COORDS = ZMTMPC :
ATOM distance 1 angle 1 torsion I J K
eg. (H 1.1 1 125.0 1 180.0 1 1 2 3)
For atoms 1-3 only required data!
GAMESS – example inputGAMESS – example input
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$STATPT
keywords for
geometry
optimization
GAMESS – example inputGAMESS – example input
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$STATPT
keywords for
geometry
optimization
NSTEP = value
max. number
of geometry cycles
(default 20)
GAMESS – example inputGAMESS – example input
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$GUESS
starting molecular
orbitals
GAMESS – example inputGAMESS – example input
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$BASIS
basis set
specification
GAMESS – example inputGAMESS – example input
GAMESS input - $BASIS groupGAMESS input - $BASIS group
keyword:
GBASIS = {basis set name}
= STO STO-nG
= N21 n-21G
= N31 n-31G
= N311 n-311G
NGAUSS = value
eg. 3 for STO3G
as well as for 3-21G
keyword:
GBASIS = {basis set name}
= MINI
= MIDI
= TZV
= DZV
= HW
GAMESS input - $BASIS groupGAMESS input - $BASIS group
keyword:
NDFUNC = value {d-type polarization functions}
NFFUNC = value {f-type polarization functions}
NPFUNC = value {p-type polarization functions}
Polarization functions:
GAMESS input - $BASIS groupGAMESS input - $BASIS group
keyword:
NDFUNC = 1
denotes 1 set of d functions (not a single d function, but a set)
Polarization functions:
6-31G is specified by:
$BASIS GBASIS=N31 NGAUSS=6 $END
6-31G* is specified by:
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
GAMESS input - $BASIS groupGAMESS input - $BASIS group
keyword:
NDFUNC = value {d-type polarization functions}
NFFUNC = value {f-type polarization functions}
NPFUNC = value {p-type polarization functions}
Diffuse functions:
keyword:
DIFFSP = .TRUE.
DIFFS = .TRUE.
GAMESS input - $BASIS groupGAMESS input - $BASIS group
Polarization functions:
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
GAMESS – example inputGAMESS – example input
keyword:
GBASIS =
= MNDO
= AM1
= PM3
Choice of semiempirical methods: MNDO, AM1, PM3, also by GBASIS
(in semi-empirical methods minimal Slater-type basis is used)
GAMESS input - $BASIS groupGAMESS input - $BASIS group
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$SCF DIRSCF=.TRUE. $END$GUESS GUESS=HUCKEL $END
$DATA
Methylene...1-A-1 state...RHF/STO-2G
Cnv 2
C
H 1 rCH
H 1 rCH 2 aHCH
rCH=1.09
aHCH=110.0
$END
$SCF group
- parameters for SCF
keyword:
DIRSCF=.TRUE.
- integrals computed in every
iteration
(are not saved on disc)
$SCF group
- parameters for SCF
keyword:
DIRSCF=.TRUE.
- integrals computed in every
iteration
(are not saved on disc)
GAMESS – example inputGAMESS – example input
GAMESS programGAMESS program
rungms2000 input_file > output_file
eg.
rungms2000 water > water.out
rungms2000 input_file > output_file
eg.
rungms2000 water > water.out
temporary files are created in
/scr/user_id
eg.
/scr/michalak
If does not exist must be created , eg.
‘mkdir /scr/michalak’
temporary files are created in
/scr/user_id
eg.
/scr/michalak
If does not exist must be created , eg.
‘mkdir /scr/michalak’
To edit input/output files any ascii text-editor can be used
eg. vi, nedit, etc.
To edit input/output files any ascii text-editor can be used
eg. vi, nedit, etc.
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=0 MULT=1 $END
$SYSTEM TIMLIM=90 MEMORY=1000000 $END
$STATPT OPTTOL=1.0E-3 NSTEP=100 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$SCF DIRSCF=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$DATA
h2o
C1
H
O 1 1.0
H 2 1.0 1 105.0
$END
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=0 MULT=1 $END
$SYSTEM TIMLIM=90 MEMORY=1000000 $END
$STATPT OPTTOL=1.0E-3 NSTEP=100 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$SCF DIRSCF=.TRUE. $END
$GUESS GUESS=HUCKEL $END
$DATA
h2o
C1
H
O 1 1.0
H 2 1.0 1 105.0
$END
http://www.chemia.uj.edu.pl/~michalak/mmod2008/http://www.chemia.uj.edu.pl/~michalak/mmod2008/
GAMESS – example inputGAMESS – example input
GAMESS – example outputGAMESS – example output
----- GAMESS execution script -----
This job is running on host cerebron.ch.uj.edu.pl at Mon Oct 20 14:39:50 GMT 2003
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1k-blocks Used Available Use% Mounted on
/dev/sdb1 17639752 2793212 13950492 17% /scr
Initiating 1 compute processes for job h2o
Executable gamess.01.x will be run from directory /root/tran/gamess
Working scratch directory on each host will be /scr/michalak
Running gamess.01.x on cerebron.ch.uj.edu.pl as compute process 0
Running gamess.01.x on cerebron.ch.uj.edu.pl as data server 1
Process initiation completed.
******************************************************
* GAMESS VERSION = 3 JUL 2003 (R2) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************* PC-UNIX VERSION ******************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE,
GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV,
GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB
----- GAMESS execution script -----
This job is running on host cerebron.ch.uj.edu.pl at Mon Oct 20 14:39:50 GMT 2003
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1k-blocks Used Available Use% Mounted on
/dev/sdb1 17639752 2793212 13950492 17% /scr
Initiating 1 compute processes for job h2o
Executable gamess.01.x will be run from directory /root/tran/gamess
Working scratch directory on each host will be /scr/michalak
Running gamess.01.x on cerebron.ch.uj.edu.pl as compute process 0
Running gamess.01.x on cerebron.ch.uj.edu.pl as data server 1
Process initiation completed.
******************************************************
* GAMESS VERSION = 3 JUL 2003 (R2) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
******************* PC-UNIX VERSION ******************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE,
GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV,
GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB
EXECUTION OF GAMESS BEGUN Mon Oct 20 14:39:50 2003
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=0 MULT=1 $END
INPUT CARD> $SYSTEM TIMLIM=90 MEMORY=1000000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-3 NSTEP=100 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>h2o2
INPUT CARD>C1
INPUT CARD>H
INPUT CARD>O 1 1.0
INPUT CARD>H 2 1.0 1 105.0
INPUT CARD> $END
INPUT CARD>
..... DONE SETTING UP THE RUN .....
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
EXECUTION OF GAMESS BEGUN Mon Oct 20 14:39:50 2003
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=0 MULT=1 $END
INPUT CARD> $SYSTEM TIMLIM=90 MEMORY=1000000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-3 NSTEP=100 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>h2o2
INPUT CARD>C1
INPUT CARD>H
INPUT CARD>O 1 1.0
INPUT CARD>H 2 1.0 1 105.0
INPUT CARD> $END
INPUT CARD>
..... DONE SETTING UP THE RUN .....
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
input ‘echo’
Parameters of
BASIS group
GAMESS – example outputGAMESS – example output
RUN TITLE
---------
h2o2
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 1.0000000
H 2 1.0000000 1 105.0000
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.663 IYY= 1.269 IZZ= 1.932
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 -1.4992204246 1.0216462557 0.0000000000
O 8.0 0.0000000000 -0.1287460370 0.0000000000
H 1.0 1.4992204246 1.0216462557 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 1.0000000 * 1.5867067 *
2 O 1.0000000 * 0.0000000 1.0000000 *
3 H 1.5867067 * 1.0000000 * 0.0000000
* ... LESS THAN 3.000
RUN TITLE
---------
h2o2
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 1.0000000
H 2 1.0000000 1 105.0000
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.663 IYY= 1.269 IZZ= 1.932
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 -1.4992204246 1.0216462557 0.0000000000
O 8.0 0.0000000000 -0.1287460370 0.0000000000
H 1.0 1.4992204246 1.0216462557 0.0000000000
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 1.0000000 * 1.5867067 *
2 O 1.0000000 * 0.0000000 1.0000000 *
3 H 1.5867067 * 1.0000000 * 0.0000000
* ... LESS THAN 3.000
Information on geometry
and symmetry
Z-matrix
Moments of inertia
Cartesian coords
Interatomic distances
GAMESS – example outputGAMESS – example output
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 3.4252509 0.154328967295
1 S 2 0.6239137 0.535328142282
1 S 3 0.1688554 0.444634542185
O
2 S 4 130.7093214 0.154328967295
2 S 5 23.8088661 0.535328142282
2 S 6 6.4436083 0.444634542185
3 L 7 5.0331513 -0.099967229187 0.155916274999
3 L 8 1.1695961 0.399512826089 0.607683718598
3 L 9 0.3803890 0.700115468880 0.391957393099
H
4 S 10 3.4252509 0.154328967295
4 S 11 0.6239137 0.535328142282
4 S 12 0.1688554 0.444634542185
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 3.4252509 0.154328967295
1 S 2 0.6239137 0.535328142282
1 S 3 0.1688554 0.444634542185
O
2 S 4 130.7093214 0.154328967295
2 S 5 23.8088661 0.535328142282
2 S 6 6.4436083 0.444634542185
3 L 7 5.0331513 -0.099967229187 0.155916274999
3 L 8 1.1695961 0.399512826089 0.607683718598
3 L 9 0.3803890 0.700115468880 0.391957393099
H
4 S 10 3.4252509 0.154328967295
4 S 11 0.6239137 0.535328142282
4 S 12 0.1688554 0.444634542185
Information on
basis sets
GAMESS – example outputGAMESS – example output
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
Information
on molecule
Parameters of the
CONTRL group
GAMESS – example outputGAMESS – example output
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 10
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 8.8003426502
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
GAMESS – example outputGAMESS – example output
Information
on molecule
Parameters of the
CONTRL group
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 5400.0 SECONDS.
COREFL=F KDIAG= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 5400.0 SECONDS.
COREFL=F KDIAG= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
Parameters ofthe
SYSTEM
and PROPERTIES
GAMESS – example outputGAMESS – example output
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
THE DETERMINANT OF THE G MATRIX IS 10**( -1)
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 7
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = T
AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
THE DETERMINANT OF THE G MATRIX IS 10**( -1)
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 7
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
integrals
GAMESS – example outputGAMESS – example output
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 100 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-03 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 100 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-03 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
Geometry optimization
parameters
GAMESS – example outputGAMESS – example output
Geometry Geometry optimizationoptimization
Starting geometry
SCF – electron density
Gradients
Atomic displacements
New geometry
1NSERCH= 0
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7933533403 0.5406319553 0.0000000000
O 8.0 0.0000000000 -0.0681294737 0.0000000000
H 1.0 0.7933533403 0.5406319553 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 1.0000000
H 2 1.0000000 1 105.0000000
1NSERCH= 0
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7933533403 0.5406319553 0.0000000000
O 8.0 0.0000000000 -0.0681294737 0.0000000000
H 1.0 0.7933533403 0.5406319553 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 1.0000000
H 2 1.0000000 1 105.0000000
Coordinates0th geometry optimization cycle
(geometry from input)
GAMESS – example outputGAMESS – example output
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2569 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A 3=A 4=A 5=A 6=A 7=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2569 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A 3=A 4=A 5=A 6=A 7=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
1-e integrals
GAMESS – example outputGAMESS – example output
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
2-e integrals
GAMESS – example outputGAMESS – example output
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 8.8003426502
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 2.00E-05
MEMORY REQUIRED FOR RHF STEP= 15117 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 8.8003426502
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 2.00E-05
MEMORY REQUIRED FOR RHF STEP= 15117 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T
SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00
SCF
GAMESS – example outputGAMESS – example output
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
SCF iterations for 0th geometry
EnergyEnergy difference
density difference
GAMESS – example outputGAMESS – example output
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -74.9644450645 AFTER 10 ITERATIONS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -74.9644450645 AFTER 10 ITERATIONS
!!!!!! SCF converged !!!
GAMESS – example outputGAMESS – example output
SCF iterations for 0th geometry
EnergyEnergy difference
density difference
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -74.9644450645 AFTER 10 ITERATIONS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.796773179 -74.796773179 0.583541875 0.000000000 228
2 1 0 -74.949933433 -0.153160253 0.179571374 0.000000000 228
3 2 0 -74.962801350 -0.012867917 0.059444772 0.000000000 228
4 3 0 -74.964198775 -0.001397425 0.020412108 0.000000000 228
5 4 0 -74.964401115 -0.000202340 0.007567631 0.000000000 228
6 5 0 -74.964436594 -0.000035479 0.002991213 0.000000000 228
7 0 0 -74.964443388 -0.000006793 0.002392704 0.000000000 228
8 1 0 -74.964445064 -0.000001677 0.000010704 0.000000000 228
9 2 0 -74.964445065 0.000000000 0.000005217 0.000000000 228
10 3 0 -74.964445065 0.000000000 0.000002308 0.000000000 228
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -74.9644450645 AFTER 10 ITERATIONS
!!!!!! SCF converged !!!
GAMESS – example outputGAMESS – example output
SCF iterations for 0th geometry
EnergyEnergy difference
density difference
Energy for 0th geometry
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2466 -1.2472 -0.5966 -0.4467 -0.3886
A A A A A
1 H 1 S -0.005517 0.155377 -0.447469 0.293937 0.000000
2 O 2 S 0.994228 -0.234582 0.000000 0.100452 0.000000
3 O 2 S 0.025713 0.849437 0.000000 -0.520497 0.000000
4 O 2 X 0.000000 0.000000 0.604594 0.000000 0.000000
5 O 2 Y 0.003933 0.114743 0.000000 0.769094 0.000000
6 O 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000
7 H 3 S -0.005517 0.155377 0.447469 0.293937 0.000000
6 7
0.5632 0.6944
A A
1 H 1 S -0.768142 0.801413
2 O 2 S -0.126475 0.000000
3 O 2 S 0.814253 0.000000
4 O 2 X 0.000000 0.968433
5 O 2 Y 0.737473 0.000000
6 O 2 Z 0.000000 0.000000
7 H 3 S -0.768142 -0.801413
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2466 -1.2472 -0.5966 -0.4467 -0.3886
A A A A A
1 H 1 S -0.005517 0.155377 -0.447469 0.293937 0.000000
2 O 2 S 0.994228 -0.234582 0.000000 0.100452 0.000000
3 O 2 S 0.025713 0.849437 0.000000 -0.520497 0.000000
4 O 2 X 0.000000 0.000000 0.604594 0.000000 0.000000
5 O 2 Y 0.003933 0.114743 0.000000 0.769094 0.000000
6 O 2 Z 0.000000 0.000000 0.000000 0.000000 1.000000
7 H 3 S -0.005517 0.155377 0.447469 0.293937 0.000000
6 7
0.5632 0.6944
A A
1 H 1 S -0.768142 0.801413
2 O 2 S -0.126475 0.000000
3 O 2 S 0.814253 0.000000
4 O 2 X 0.000000 0.968433
5 O 2 Y 0.737473 0.000000
6 O 2 Z 0.000000 0.000000
7 H 3 S -0.768142 -0.801413
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
Results of the calculations for 0th geometry
MO coefficients
GAMESS – example outputGAMESS – example output
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.6782828665
TWO ELECTRON ENERGY = 37.9134951517
NUCLEAR REPULSION ENERGY = 8.8003426502
------------------
TOTAL ENERGY = -74.9644450645
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9134951517
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.1745515770
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8003426502
------------------
TOTAL POTENTIAL ENERGY = -149.4607137751
TOTAL KINETIC ENERGY = 74.4962687106
VIRIAL RATIO (V/T) = 2.0062845611
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.8512931329
BARE H ENERGY= -121.6782828665
ELECTRONIC ENERGY = -83.7647879997
KINETIC ENERGY= 74.4962687106
N-N REPULSION= 8.8003426502
TOTAL ENERGY= -74.9644453494
SIGMA PART(1+2)= -75.9540786331
(K,V1,2)= 69.4388062585 -176.2728088806 30.8799239890
PI PART(1+2)= -7.8107093666
(K,V1,2)= 5.0574624520 -19.9017426964 7.0335708778
SIGMA SKELETON, ERROR= -67.1537359828 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.6782828665
TWO ELECTRON ENERGY = 37.9134951517
NUCLEAR REPULSION ENERGY = 8.8003426502
------------------
TOTAL ENERGY = -74.9644450645
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9134951517
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.1745515770
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.8003426502
------------------
TOTAL POTENTIAL ENERGY = -149.4607137751
TOTAL KINETIC ENERGY = 74.4962687106
VIRIAL RATIO (V/T) = 2.0062845611
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.8512931329
BARE H ENERGY= -121.6782828665
ELECTRONIC ENERGY = -83.7647879997
KINETIC ENERGY= 74.4962687106
N-N REPULSION= 8.8003426502
TOTAL ENERGY= -74.9644453494
SIGMA PART(1+2)= -75.9540786331
(K,V1,2)= 69.4388062585 -176.2728088806 30.8799239890
PI PART(1+2)= -7.8107093666
(K,V1,2)= 5.0574624520 -19.9017426964 7.0335708778
SIGMA SKELETON, ERROR= -67.1537359828 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
Energy components
GAMESS – example outputGAMESS – example output
Results of the calculations for 0th geometry
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000597 0.181906 0.472117 0.182084 0.000000
2 2.001194 1.636187 1.055765 1.635831 2.000000
3 -0.000597 0.181906 0.472117 0.182084 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.83551 0.88426
2 O 2 S 1.99782 1.99617
3 O 2 S 1.84143 1.70744
4 O 2 X 1.05577 1.08175
5 O 2 Y 1.43397 1.44611
6 O 2 Z 2.00000 2.00000
7 H 3 S 0.83551 0.88426
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6216002
2 0.2545193 7.8199392
3 -0.0406083 0.2545193 0.6216002
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000597 0.181906 0.472117 0.182084 0.000000
2 2.001194 1.636187 1.055765 1.635831 2.000000
3 -0.000597 0.181906 0.472117 0.182084 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.83551 0.88426
2 O 2 S 1.99782 1.99617
3 O 2 S 1.84143 1.70744
4 O 2 X 1.05577 1.08175
5 O 2 Y 1.43397 1.44611
6 O 2 Z 2.00000 2.00000
7 H 3 S 0.83551 0.88426
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6216002
2 0.2545193 7.8199392
3 -0.0406083 0.2545193 0.6216002
Population analysis
GAMESS – example outputGAMESS – example output
Results of the calculations for 0th geometry
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.835511 0.164489 0.884264 0.115736
2 O 8.328978 -0.328978 8.231473 -0.231473
3 H 0.835511 0.164489 0.884264 0.115736
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.835511 0.164489 0.884264 0.115736
2 O 8.328978 -0.328978 8.231473 -0.231473
3 H 0.835511 0.164489 0.884264 0.115736
Population analysis
Mulliken Lowdina
Population Charge
GAMESS – example outputGAMESS – example output
Results of the calculations for 0th geometry
Population Charge
-------------------------------
BOND ORDER AND VALENCE ANALYSIS
BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.961 2 3 1.000 0.961
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.973 0.973 0.000
2 O 1.922 1.922 0.000
3 H 0.973 0.973 0.000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS
BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.000 0.961 2 3 1.000 0.961
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.973 0.973 0.000
2 O 1.922 1.922 0.000
3 H 0.973 0.973 0.000
Bond-order analysis
Atom pair, distance, bond-order
GAMESS – example outputGAMESS – example output
Results of the calculations for 0th geometry
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 1.666118 0.000000 1.666118
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 1.666118 0.000000 1.666118
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
Dipole moment
GAMESS – example outputGAMESS – example output
Results of the calculations for 0th geometry
Geometry Geometry optimizationoptimization
Starting geometry
SCF – electron density
Gradients
Atomic displacements
New geometry
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
Information on gradients
GAMESS – example outputGAMESS – example output
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
MAXIMUM GRADIENT = 0.0203727 RMS GRADIENT = 0.0097142
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.087425
RADIUS OF STEP TAKEN= 0.08742 CURRENT TRUST RADIUS= 0.30000
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
MAXIMUM GRADIENT = 0.0203727 RMS GRADIENT = 0.0097142
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.087425
RADIUS OF STEP TAKEN= 0.08742 CURRENT TRUST RADIUS= 0.30000
Maximum gradient
and RMS
GAMESS – example outputGAMESS – example output
Information on gradients
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
MAXIMUM GRADIENT = 0.0203727 RMS GRADIENT = 0.0097142
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.087425
RADIUS OF STEP TAKEN= 0.08742 CURRENT TRUST RADIUS= 0.30000
1NSERCH= 1
----------------------
GRADIENT OF THE ENERGY
----------------------
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -74.9644451
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0203727 -0.0017885 0.0000000
2 O 8.0 0.0000000 0.0035770 0.0000000
3 H 1.0 0.0203727 -0.0017885 0.0000000
MAXIMUM GRADIENT = 0.0203727 RMS GRADIENT = 0.0097142
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.087425
RADIUS OF STEP TAKEN= 0.08742 CURRENT TRUST RADIUS= 0.30000
1NSERCH= 1
Convergence criteria not fulfilled – calculations for the new geometry
GAMESS – example outputGAMESS – example output
Maximum gradient
and RMS
Information on gradients
1NSERCH= 1
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7610119585 0.5434707791 0.0000000000
O 8.0 0.0000000000 -0.0738071213 0.0000000000
H 1.0 0.7610119585 0.5434707791 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9798833
H 2 0.9798833 1 101.9070664
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9798833 * 1.5220239 *
2 O 0.9798833 * 0.0000000 0.9798833 *
3 H 1.5220239 * 0.9798833 * 0.0000000
* ... LESS THAN 3.000
1NSERCH= 1
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7610119585 0.5434707791 0.0000000000
O 8.0 0.0000000000 -0.0738071213 0.0000000000
H 1.0 0.7610119585 0.5434707791 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9798833
H 2 0.9798833 1 101.9070664
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9798833 * 1.5220239 *
2 O 0.9798833 * 0.0000000 0.9798833 *
3 H 1.5220239 * 0.9798833 * 0.0000000
* ... LESS THAN 3.000
New geometry
GAMESS – example outputGAMESS – example output
New geometry
Informacje on SCF
Results for geometry No. 1
Gradients for geometry No.1,
etc.
GAMESS – example outputGAMESS – example output
NSERCH= 3 ENERGY= -74.9659012
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0001396 0.0001319 0.0000000
2 O 8.0 0.0000000 -0.0002639 0.0000000
3 H 1.0 0.0001396 0.0001319 0.0000000
MAXIMUM GRADIENT = 0.0002639 RMS GRADIENT = 0.0001262
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
NSERCH= 3 ENERGY= -74.9659012
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 H 1.0 -0.0001396 0.0001319 0.0000000
2 O 8.0 0.0000000 -0.0002639 0.0000000
3 H 1.0 0.0001396 0.0001319 0.0000000
MAXIMUM GRADIENT = 0.0002639 RMS GRADIENT = 0.0001262
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
Convergence criteria fulfilled – geometry succesfully optimized
!!!!!!!!!!
Results for optimized geometry
GAMESS – example outputGAMESS – example output
Information on gradients
Maximum gradient
and RMS
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7581611760 0.5497005259 0.0000000000
O 8.0 0.0000000000 -0.0862666149 0.0000000000
H 1.0 0.7581611760 0.5497005259 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9895770
H 2 0.9895770 1 100.0182401
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9895770 * 1.5163224 *
2 O 0.9895770 * 0.0000000 0.9895770 *
3 H 1.5163224 * 0.9895770 * 0.0000000
* ... LESS THAN 3.000
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7581611760 0.5497005259 0.0000000000
O 8.0 0.0000000000 -0.0862666149 0.0000000000
H 1.0 0.7581611760 0.5497005259 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9895770
H 2 0.9895770 1 100.0182401
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9895770 * 1.5163224 *
2 O 0.9895770 * 0.0000000 0.9895770 *
3 H 1.5163224 * 0.9895770 * 0.0000000
* ... LESS THAN 3.000
Uzyskana geometriaFinal geometry
GAMESS – example outputGAMESS – example output
Results for optimized geometry
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7581611760 0.5497005259 0.0000000000
O 8.0 0.0000000000 -0.0862666149 0.0000000000
H 1.0 0.7581611760 0.5497005259 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9895770
H 2 0.9895770 1 100.0182401
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9895770 * 1.5163224 *
2 O 0.9895770 * 0.0000000 0.9895770 *
3 H 1.5163224 * 0.9895770 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 8.9050029278
ELECTRONIC ENERGY = -83.8709040828
TOTAL ENERGY = -74.9659011550
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
H 1.0 -0.7581611760 0.5497005259 0.0000000000
O 8.0 0.0000000000 -0.0862666149 0.0000000000
H 1.0 0.7581611760 0.5497005259 0.0000000000
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9895770
H 2 0.9895770 1 100.0182401
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H
1 H 0.0000000 0.9895770 * 1.5163224 *
2 O 0.9895770 * 0.0000000 0.9895770 *
3 H 1.5163224 * 0.9895770 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 8.9050029278
ELECTRONIC ENERGY = -83.8709040828
TOTAL ENERGY = -74.9659011550
Final energy [a.u.]
1 a.u. (hartree) = 627.52 kcal/mol
!!!!!!!!!!!!!!!!!!!!!!!!!!!!
GAMESS – example outputGAMESS – example output
Results for optimized geometry
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-20.2516 -1.2575 -0.5938 -0.4597 -0.3926
A A A A A
1 H 1 S 0.005582 -0.155579 0.449234 -0.295174 0.000000
2 O 2 S -0.994217 0.233772 0.000000 -0.104030 0.000000
3 O 2 S -0.025844 -0.844510 0.000000 0.538123 0.000000
4 O 2 X 0.000000 0.000000 -0.612709 0.000000 0.000000
5 O 2 Y -0.004163 -0.122788 0.000000 -0.755816 0.000000
6 O 2 Z 0.000000 0.000000 0.000000 0.000000 -1.000000
7 H 3 S 0.005582 -0.155579 -0.449234 -0.295174 0.000000
6 7
0.5816 0.6925
A A
1 H 1 S -0.769041 -0.814518
2 O 2 S -0.125793 0.000000
3 O 2 S 0.819855 0.000000
4 O 2 X 0.000000 -0.959690
5 O 2 Y 0.763581 0.000000
6 O 2 Z 0.000000 0.000000
7 H 3 S -0.769041 0.814518
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-20.2516 -1.2575 -0.5938 -0.4597 -0.3926
A A A A A
1 H 1 S 0.005582 -0.155579 0.449234 -0.295174 0.000000
2 O 2 S -0.994217 0.233772 0.000000 -0.104030 0.000000
3 O 2 S -0.025844 -0.844510 0.000000 0.538123 0.000000
4 O 2 X 0.000000 0.000000 -0.612709 0.000000 0.000000
5 O 2 Y -0.004163 -0.122788 0.000000 -0.755816 0.000000
6 O 2 Z 0.000000 0.000000 0.000000 0.000000 -1.000000
7 H 3 S 0.005582 -0.155579 -0.449234 -0.295174 0.000000
6 7
0.5816 0.6925
A A
1 H 1 S -0.769041 -0.814518
2 O 2 S -0.125793 0.000000
3 O 2 S 0.819855 0.000000
4 O 2 X 0.000000 -0.959690
5 O 2 Y 0.763581 0.000000
6 O 2 Z 0.000000 0.000000
7 H 3 S -0.769041 0.814518
MO coefficients
GAMESS – example outputGAMESS – example output
Results for optimized geometry
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.8314321096
TWO ELECTRON ENERGY = 37.9605280269
NUCLEAR REPULSION ENERGY = 8.9050029278
------------------
TOTAL ENERGY = -74.9659011550
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9605280269
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3496926191
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.9050029278
------------------
TOTAL POTENTIAL ENERGY = -149.4841616645
TOTAL KINETIC ENERGY = 74.5182605095
VIRIAL RATIO (V/T) = 2.0060071269
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.9103756492
BARE H ENERGY= -121.8314321096
ELECTRONIC ENERGY = -83.8709038794
KINETIC ENERGY= 74.5182605095
N-N REPULSION= 8.9050029278
TOTAL ENERGY= -74.9659009516
SIGMA PART(1+2)= -76.0476994864
(K,V1,2)= 69.4607980575 -176.4310506479 30.9225531041
PI PART(1+2)= -7.8232043930
(K,V1,2)= 5.0574624520 -19.9186419712 7.0379751261
SIGMA SKELETON, ERROR= -67.1426965586 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -121.8314321096
TWO ELECTRON ENERGY = 37.9605280269
NUCLEAR REPULSION ENERGY = 8.9050029278
------------------
TOTAL ENERGY = -74.9659011550
ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9605280269
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3496926191
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.9050029278
------------------
TOTAL POTENTIAL ENERGY = -149.4841616645
TOTAL KINETIC ENERGY = 74.5182605095
VIRIAL RATIO (V/T) = 2.0060071269
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.9103756492
BARE H ENERGY= -121.8314321096
ELECTRONIC ENERGY = -83.8709038794
KINETIC ENERGY= 74.5182605095
N-N REPULSION= 8.9050029278
TOTAL ENERGY= -74.9659009516
SIGMA PART(1+2)= -76.0476994864
(K,V1,2)= 69.4607980575 -176.4310506479 30.9225531041
PI PART(1+2)= -7.8232043930
(K,V1,2)= 5.0574624520 -19.9186419712 7.0379751261
SIGMA SKELETON, ERROR= -67.1426965586 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
Energy components
GAMESS – example outputGAMESS – example output
Results for optimized geometry
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000619 0.185546 0.463482 0.186405 0.000000
2 2.001238 1.628909 1.073036 1.627190 2.000000
3 -0.000619 0.185546 0.463482 0.186405 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.83481 0.88427
2 O 2 S 1.99784 1.99629
3 O 2 S 1.84899 1.71154
4 O 2 X 1.07304 1.10071
5 O 2 Y 1.41051 1.42291
6 O 2 Z 2.00000 2.00000
7 H 3 S 0.83481 0.88427
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6263499
2 0.2538399 7.8226930
3 -0.0453762 0.2538399 0.6263499
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 -0.000619 0.185546 0.463482 0.186405 0.000000
2 2.001238 1.628909 1.073036 1.627190 2.000000
3 -0.000619 0.185546 0.463482 0.186405 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.83481 0.88427
2 O 2 S 1.99784 1.99629
3 O 2 S 1.84899 1.71154
4 O 2 X 1.07304 1.10071
5 O 2 Y 1.41051 1.42291
6 O 2 Z 2.00000 2.00000
7 H 3 S 0.83481 0.88427
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 0.6263499
2 0.2538399 7.8226930
3 -0.0453762 0.2538399 0.6263499
Population analysis
GAMESS – example outputGAMESS – example output
Results for optimized geometry
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.834814 0.165186 0.884271 0.115729
2 O 8.330373 -0.330373 8.231458 -0.231458
3 H 0.834814 0.165186 0.884271 0.115729
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 0.990 0.964 2 3 0.990 0.964
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.973 0.973 0.000
2 O 1.928 1.928 0.000
3 H 0.973 0.973 0.000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 0.834814 0.165186 0.884271 0.115729
2 O 8.330373 -0.330373 8.231458 -0.231458
3 H 0.834814 0.165186 0.884271 0.115729
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 0.990 0.964 2 3 0.990 0.964
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 H 0.973 0.973 0.000
2 O 1.928 1.928 0.000
3 H 0.973 0.973 0.000
Mulliken and Lowdin population analysis
Bond-order analysis
GAMESS – example outputGAMESS – example output
Results for optimized geometry
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.028521 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 1.709035 0.000000 1.709035
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -74.9659011550
-1.396299038E-04 1.319388306E-04 0.000000000E+00 0.000000000E+00-2.638776612E-
04
0.000000000E+00 1.396299038E-04 1.319388305E-04 0.000000000E+00
3.408887981E-13 1.709035141E+00-3.098182603E-17
......END OF GEOMETRY SEARCH......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 105.56%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Oct 20 14:39:50 2003
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 -0.028521 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 1.709035 0.000000 1.709035
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -74.9659011550
-1.396299038E-04 1.319388306E-04 0.000000000E+00 0.000000000E+00-2.638776612E-
04
0.000000000E+00 1.396299038E-04 1.319388305E-04 0.000000000E+00
3.408887981E-13 1.709035141E+00-3.098182603E-17
......END OF GEOMETRY SEARCH......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 105.56%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Oct 20 14:39:50 2003
Dipole moments
GAMESS – example outputGAMESS – example output
Results for optimized geometry
• Basic ideas and methods of quantum chemistry:
Wave-function; Electron density; Schrodinger equation; Density Functional theory;
Born-Oppenheimer approximation; Variational principles in wave-function mechanics
and DFT; One-electron approximation; HF method; Electron correlation; KS method;
Wave-function-based electron correlation methods;
• Input data for QM calculations, GAMESS program:Molecular geometry, Z-Matrix, Basis sets in ab initio
calculations; input, output;
• Geometry of molecular systems:
Geometry optimization; Constrained optimization; Conformational analysis; Global minimum problem
• Electronic structure of molecular systems: Molecular orbitals (KS orbitals); Chemical bond; Deformation density; Localized orbitals; Population
analysis; Bond-orders
•Molecular vibrations, Thermodynamics; Chemical Reactivity:
Vibrational analysis; Thermodynamic properties; Modeling chemical reactions; Trantition state optimization and validation; Intrinsic Reaction Coordinate; Chemical reactivity indices; Molecular Electrostatic Potential;
Fukui Functions; Single- and Two-Reactant Reactivity Indices
• Other Topics:
Modelling of complex chemical processes – examples from catalysis; Molecular spectroscopy from ab initio
calculations; Advanced methods for electron correlation;Molecular dynamics; Modelling of large systems –
hybrid approaches (QM/MM); Solvation models