When you run GAMESS, an output file (or “log file”) is created. This is a text file that contains all of the results of the calculation.
The following output file (available as a 6-page PDF here) is the result of a single point RHF/STO-3G calculation on a water molecule. A series of questions follows.
Distributed Data Interface kickoff program.
Initiating 2 compute processes on 2 nodes to run the following command:
C:\WinGAMESS/gamess.10.exe water_sym
******************************************************
* GAMESS VERSION = 1 OCT 2010 (R1) *
* 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) *
**************** 32 BIT LINUX 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:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP,
GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, YALI WANG, HUI LI
UNIVERSITY OF ZURICH:
ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
PARALLEL VERSION RUNNING ON 2 PROCESSORS IN 2 NODES.
EXECUTION OF GAMESS BEGUN Mon Apr 11 13:58:57 2011
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD>! File created by MacMolPlt 7.4
INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY MAXIT=30 MULT=1 $END
INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END
INPUT CARD> $SCF DIRSCF=.TRUE. $END
INPUT CARD> $DATA
INPUT CARD>Title
INPUT CARD>CNV 2
INPUT CARD>
INPUT CARD>O 8.0 0.00000 0.00000 -0.06673
INPUT CARD>H 1.0 0.76334 0.00000 0.52965
INPUT CARD> $END
1000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 3 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
Title
THE POINT GROUP OF THE MOLECULE IS CNV
THE ORDER OF THE PRINCIPAL AXIS IS 2
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
O 8.0 0.0000000000 0.0000000000 -0.1261014152
H 1.0 -1.4425034355 0.0000000000 1.0008933694
H 1.0 1.4425034355 0.0000000000 1.0008933694
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 O 2 H 3 H
1 O 0.0000000 0.9686883 * 0.9686883 *
2 H 0.9686883 * 0.0000000 1.5266800 *
3 H 0.9686883 * 1.5266800 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
O
1 S 1 130.7093214 0.154328967295
1 S 2 23.8088661 0.535328142282
1 S 3 6.4436083 0.444634542185
2 L 4 5.0331513 -0.099967229187 0.155916274999
2 L 5 1.1695961 0.399512826089 0.607683718598
2 L 6 0.3803890 0.700115468880 0.391957393099
H
4 S 7 3.4252509 0.154328967295
4 S 8 0.6239137 0.535328142282
4 S 9 0.1688554 0.444634542185
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 9.0871358664
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
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=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= T BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150
----------------
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
ORBITAL PRINTING OPTION: NPREO= 1 7 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = T AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 4 A2 = 0 B1 = 2 B2 = 1
..... DONE SETTING UP THE RUN .....
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 93.75%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 93.75%
-------------
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=A1 3=B1 4=A1 5=B2 6=B1 7=A1
...... END OF INITIAL ORBITAL SELECTION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 93.75%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
...... END OF TWO-ELECTRON INTEGRALS .....
CPU 0: STEP CPU TIME= 0.05 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 79.49%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 9.0871358664
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 ITERS= 44817 WORDS.
DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10
SCHWARZ INEQUALITY OVERHEAD: 28 INTEGRALS, T= 0.00
NONZERO BLOCKS
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED
1 0 0 -74.7974092796 -74.7974092796 0.596869468 0.000000000 141 0
2 1 0 -74.9507257506 -0.1533164709 0.181657794 0.000000000 141 0
3 2 0 -74.9629281338 -0.0122023833 0.059598419 0.000000000 141 0
4 3 0 -74.9642035242 -0.0012753904 0.020216252 0.000000000 141 0
5 4 0 -74.9643795359 -0.0001760117 0.007366384 0.000000000 141 0
6 0 0 -74.9644088533 -0.0000293174 0.004742101 0.000000000 141 0
7 1 0 -74.9644154231 -0.0000065699 0.000070104 0.000000000 141 0
8 2 0 -74.9644154252 -0.0000000021 0.000025327 0.000000000 141 0
9 3 0 -74.9644154256 -0.0000000003 0.000009752 0.000000000 141 0
-----------------
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 -74.9644154256 AFTER 9 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-20.2438 -1.2632 -0.6111 -0.4529 -0.3909
A1 A1 B1 A1 B2
1 O 1 S 0.994158 -0.233200 -0.000000 0.102889 0.000000
2 O 1 S 0.026315 0.837618 -0.000000 -0.534598 0.000000
3 O 1 X -0.000000 0.000000 0.606792 -0.000000 0.000000
4 O 1 Y -0.000000 0.000000 -0.000000 -0.000000 1.000000
5 O 1 Z 0.004251 0.126155 -0.000000 0.772609 0.000000
6 H 2 S -0.005841 0.157816 -0.446042 0.282964 0.000000
7 H 3 S -0.005841 0.157816 0.446042 0.282964 0.000000
6 7
0.5952 0.7274
A1 B1
1 O 1 S -0.130529 0.000000
2 O 1 S 0.863693 0.000000
3 O 1 X 0.000000 0.982566
4 O 1 Y 0.000000 0.000000
5 O 1 Z 0.744429 0.000000
6 H 2 S -0.788315 0.828700
7 H 3 S -0.788315 -0.828700
...... END OF RHF CALCULATION ......
CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 79.49%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -122.1793235802
TWO ELECTRON ENERGY = 38.1277722882
NUCLEAR REPULSION ENERGY = 9.0871358664
------------------
TOTAL ENERGY = -74.9644154256
ELECTRON-ELECTRON POTENTIAL ENERGY = 38.1277722882
NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.7417484352
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.0871358664
------------------
TOTAL POTENTIAL ENERGY = -149.5268402806
TOTAL KINETIC ENERGY = 74.5624248550
VIRIAL RATIO (V/T) = 2.0053913291
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -45.9237766278
BARE H ENERGY= -122.1793235802
ELECTRONIC ENERGY = -84.0515501040
KINETIC ENERGY= 74.5624248550
N-N REPULSION= 9.0871358664
TOTAL ENERGY= -74.9644142376
SIGMA PART(1+2)= -76.2127294486
(K,V1,2)= 69.5049624030 -176.7884643168 31.0707724652
PI PART(1+2)= -7.8388206554
(K,V1,2)= 5.0574624520 -19.9532841185 7.0570010110
SIGMA SKELETON, ERROR= -67.1255935822 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
2.000000 2.000000 2.000000 2.000000 2.000000
1 2.001361 1.617307 1.068623 1.667555 2.000000
2 -0.000680 0.191347 0.465688 0.166222 0.000000
3 -0.000680 0.191347 0.465688 0.166222 0.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 O 1 S 1.99768 1.99607
2 O 1 S 1.83410 1.68593
3 O 1 X 1.06862 1.09728
4 O 1 Y 2.00000 2.00000
5 O 1 Z 1.45445 1.46728
6 H 2 S 0.82258 0.87672
7 H 3 S 0.82258 0.87672
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 7.8326767
2 0.2610849 0.6079246
3 0.2610849 -0.0464327 0.6079246
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.354846 -0.354846 8.246557 -0.246557
2 H 0.822577 0.177423 0.876722 0.123278
3 H 0.822577 0.177423 0.876722 0.123278
-------------------------------
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 0.969 0.957 1 3 0.969 0.957
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 1.913 1.913 0.000
2 H 0.969 0.969 0.000
3 H 0.969 0.969 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000026 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.713972 1.713972
...... END OF PROPERTY EVALUATION ......
CPU 0: STEP CPU TIME= 0.02 TOTAL CPU TIME= 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 81.91%
580000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Apr 11 13:58:57 2011
DDI: 263224 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 0.171 + 0.62 = 0.233
1: 0.140 + 0.00 = 0.140
2: 0.00 + 0.15 = 0.15
3: 0.00 + 0.31 = 0.31
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
INPUT CARD
The INPUT CARD section at the start shows the first few lines of the input file. Here it shows the entire input.
INTERNUCLEAR DISTANCES
ATOMIC BASIS SET
$SYSTEM OPTIONS
The amount of memory available to GAMESS can be set using the MWORDS command (megawords) in the $SYSTEM section. The value of MWORDS defaults to 1 (i.e. 1000000 words).
RHF SCF CALCULATIONS
Much of the computation time in a typical calculation is spent in the SCF section. This is an iterative procedure that keeps repeating until the difference between the density matrix on successive iterations is less than 0.00002.
EIGENVECTORS
The eigenvectors of a QM calculation are the molecular orbitals. Each molecular orbital is described in terms of the basis functions.
MULLIKEN AND LOWDIN POPULATION ANALYSES