----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:15 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192661480 480337320 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam08.inp to your run's scratch directory... cp tests/standard/exam08.inp /mnt/disk2/nikita/scr/exam08.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam08 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam08 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (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) * **************** 64 BIT INTEL 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, ALBERT DEFUSCO, 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, WEI LI, 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, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:27:15 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM08. INPUT CARD>! 1-A-1 H2O RHF + MP2 gradient calculation. INPUT CARD>! This job generates RHF orbitals which should be saved INPUT CARD>! for use with EXAM9. This run, together with EXAM9, INPUT CARD>! shows a much more typical MCSCF calculation, which INPUT CARD>! should always be started with some sort of SCF MOs. INPUT CARD>! This job also tests the 2nd order Moller-Plesset code, INPUT CARD>! exercizing the parallel code for this, even if p=1. INPUT CARD>! INPUT CARD>! The FINAL E is -75.5854099068 after 10 iterations. INPUT CARD>! E(MP2) is -75.7060362006, RMS grad=0.017449522 INPUT CARD>! dipole moments are SCF=2.435689, MP2=2.329368 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=GRADIENT $END INPUT CARD> $SYSTEM TIMLIM=1 MEMDDI=1 PARALL=.TRUE. $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Water...RHF/3-21G...exp.geom...R(OH)=0.95781,A(HOH)=104.4776 INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>OXYGEN 8.0 INPUT CARD>HYDROGEN 1.0 0.0 0.7572157 0.5865358 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Water...RHF/3-21G...exp.geom...R(OH)=0.95781,A(HOH)=104.4776 THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.4309301866 1.1083919440 HYDROGEN 1.0 0.0000000000 1.4309301866 1.1083919440 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9578099 * 0.9578099 * 2 HYDR 0.9578099 * 0.0000000 1.5144314 * 3 HYDR 0.9578099 * 1.5144314 * 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) OXYGEN 1 S 1 322.0370000 0.059239393389 1 S 2 48.4308000 0.351499960776 1 S 3 10.4206000 0.707657921031 2 L 4 7.4029400 -0.404453583190 0.244586106967 2 L 5 1.5762000 1.221561761397 0.853955373466 3 L 6 0.3736840 1.000000000000 1.000000000000 HYDROGEN 6 S 7 5.4471780 0.156284978695 6 S 8 0.8245472 0.904690876670 7 S 9 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 7 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 13 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 9.1892102916 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 2 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= 1 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 1000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 2000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 13 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 1 NBCORE = 1 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO CODE = DDI NUMBER OF CORE -A- ORBITALS = 1 NUMBER OF CORE -B- ORBITALS = 1 NUMBER OF OCC. -A- ORBITALS = 5 NUMBER OF OCC. -B- ORBITALS = 5 NUMBER OF MOLECULAR ORBITALS = 13 NUMBER OF BASIS FUNCTIONS = 13 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 7 A2 = 0 B1 = 2 B2 = 4 ..... DONE SETTING UP THE RUN ..... 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 0.00% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- 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 3535 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1 9=A1 10=A1 11=B1 12=B2 13=B2 ...... 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 33.33% ---------------------- 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 -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89384 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 604 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1282 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1892102916 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 31525 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.3658205552 -75.3658205552 0.540988242 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.5739621583 -0.2081416030 0.140274801 0.057364551 3 2 0 -75.5843616321 -0.0103994739 0.050886441 0.014837811 4 3 0 -75.5853588587 -0.0009972266 0.003802344 0.002909389 5 4 0 -75.5854005249 -0.0000416662 0.001539939 0.001459426 6 5 0 -75.5854097864 -0.0000092615 0.000266646 0.000191658 7 6 0 -75.5854099051 -0.0000001187 0.000049163 0.000022586 8 7 0 -75.5854099068 -0.0000000017 0.000004702 0.000003997 9 8 0 -75.5854099068 0.0000000000 0.000001014 0.000000673 10 9 0 -75.5854099068 0.0000000000 0.000000219 0.000000107 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -75.5854099068 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.4283 -1.3292 -0.6853 -0.5376 -0.4796 A1 A1 B2 A1 B1 1 O 1 S 0.983232 -0.229152 0.000000 0.088425 0.000000 2 O 1 S 0.095883 0.217517 0.000000 -0.082203 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.521291 4 O 1 Y 0.000000 0.000000 0.398526 0.000000 0.000000 5 O 1 Z 0.003537 0.083483 0.000000 0.441972 0.000000 6 O 1 S -0.038016 0.706272 0.000000 -0.404997 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 0.632105 8 O 1 Y 0.000000 0.000000 0.369755 0.000000 0.000000 9 O 1 Z -0.006793 0.093449 0.000000 0.507923 0.000000 10 H 2 S 0.002616 0.117151 -0.233864 0.130894 0.000000 11 H 2 S 0.006908 0.019083 -0.183325 0.105229 0.000000 12 H 3 S 0.002616 0.117151 0.233864 0.130894 0.000000 13 H 3 S 0.006908 0.019083 0.183325 0.105229 0.000000 6 7 8 9 10 0.2636 0.3619 1.1930 1.3081 1.7823 A1 B2 B2 A1 B1 1 O 1 S -0.109214 0.000000 0.000000 0.068463 0.000000 2 O 1 S 0.034848 0.000000 0.000000 -0.098778 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000000 1.029273 4 O 1 Y 0.000000 0.303115 0.182478 0.000000 0.000000 5 O 1 Z 0.209200 0.000000 0.000000 -0.276683 0.000000 6 O 1 S 1.044979 0.000000 0.000000 -0.116460 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.965189 8 O 1 Y 0.000000 0.774746 0.452720 0.000000 0.000000 9 O 1 Z 0.466164 0.000000 0.000000 -0.301713 0.000000 10 H 2 S -0.046426 0.036159 0.964975 0.985009 0.000000 11 H 2 S -0.863110 1.176674 -0.684075 -0.485556 0.000000 12 H 3 S -0.046426 -0.036159 -0.964975 0.985009 0.000000 13 H 3 S -0.863110 -1.176674 0.684075 -0.485556 0.000000 11 12 13 1.8669 2.0159 3.1133 A1 B2 A1 1 O 1 S -0.045193 0.000000 0.084643 2 O 1 S 0.135668 0.000000 -1.641375 3 O 1 X 0.000000 0.000000 0.000000 4 O 1 Y 0.000000 -1.067043 0.000000 5 O 1 Z -1.010034 0.000000 -0.160538 6 O 1 S 0.172342 0.000000 1.993863 7 O 1 X 0.000000 0.000000 0.000000 8 O 1 Y 0.000000 1.396235 0.000000 9 O 1 Z 1.152742 0.000000 0.497522 10 H 2 S -0.260464 0.137469 -0.287286 11 H 2 S -0.092176 0.507618 -0.359616 12 H 3 S -0.260464 -0.137469 -0.287286 13 H 3 S -0.092176 -0.507618 -0.359616 ...... END OF RHF CALCULATION ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.6292023680 TWO ELECTRON ENERGY = 37.8545821696 NUCLEAR REPULSION ENERGY = 9.1892102916 ------------------ TOTAL ENERGY = -75.5854099068 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8545821696 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.0945429197 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1892102916 ------------------ TOTAL POTENTIAL ENERGY = -151.0507504585 TOTAL KINETIC ENERGY = 75.4653405517 VIRIAL RATIO (V/T) = 2.0015910530 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -46.9200382164 BARE H ENERGY= -122.6292023680 ELECTRONIC ENERGY = -84.7746202922 KINETIC ENERGY= 75.4653405517 N-N REPULSION= 9.1892102916 TOTAL ENERGY= -75.5854100006 SIGMA PART(1+2)= -77.1139047241 (K,V1,2)= 70.8071738944 -179.0741563131 31.1530776946 PI PART(1+2)= -7.6607155681 (K,V1,2)= 4.6581666573 -19.0203866066 6.7015043812 SIGMA SKELETON, ERROR= -67.9246944326 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 1.997570 1.732629 1.222138 1.775225 2.000000 2 0.001215 0.133685 0.388931 0.112387 0.000000 3 0.001215 0.133685 0.388931 0.112387 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98533 1.98018 2 O 1 S 0.41835 0.56940 3 O 1 X 0.87219 0.88922 4 O 1 Y 0.55235 0.52170 5 O 1 Z 0.68422 0.67750 6 O 1 S 1.48535 1.06548 7 O 1 X 1.12781 1.11078 8 O 1 Y 0.66979 0.71445 9 O 1 Z 0.93217 0.93519 10 H 2 S 0.43951 0.45196 11 H 2 S 0.19671 0.31609 12 H 3 S 0.43951 0.45196 13 H 3 S 0.19671 0.31609 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1973525 2 0.2651051 0.4134759 3 0.2651051 -0.0423624 0.4134759 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.727563 -0.727563 8.463902 -0.463902 2 HYDROGEN 0.636219 0.363781 0.768049 0.231951 3 HYDROGEN 0.636219 0.363781 0.768049 0.231951 ------------------------------- 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 0.958 0.831 1 3 0.958 0.831 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 OXYGEN 1.661 1.661 0.000 2 HYDROGEN 0.836 0.836 0.000 3 HYDROGEN 0.836 0.836 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.124046 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.435689 2.435689 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ----------------------------- ------------------------------ DISTRIBUTED DATA MP2 GRADIENT PROGRAM WRITTEN BY G. FLETCHER ----------------------------- ------------------------------ THIS CALCULATION IS RUNNING WITH MWORDS= 1, MEMDDI= 1, AND P= 1 MEMORY USAGE PER CPU IS 8*(MWORDS + MEMDDI/P)/1024 = 0.0 GBYTES. MINIMAL REQUIREMENT FOR THIS RUN IS MWORDS= 1, MEMDDI= 1. FOR P= 1, THE MEMORY USAGE PER CPU(CORE) WOULD BE 0.0 GBYTES. DDI: Creating Array [0] - 169 x 15 = 2535 words. DDI: Creating Array [1] - 8 x 75 = 600 words. DDI: Creating Array [2] - 91 x 15 = 1365 words. DDI: Creating Array [3] - 15 x 15 = 225 words. DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(SCF)= -75.5854099068 E(2)= -0.1206262937 E(MP2)= -75.7060362006 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.0934088603 E(2T)= -0.0272174334 E(2ST)= -0.1211631102 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -75.7065730170 COMPUTING CONTRIBUTIONS TO THE 1-PARTICLE DENSITY MATRICES COMPUTING THREE-VIRTUAL CONTRIBUTIONS TO THE LAGRANGIAN FORMING BACK-TRANSFORMED AMPLITUDES COMPUTING (VV|VO) INTEGRAL CLASS SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS RESTORING (VO|VO) INTEGRAL CLASS SOLVING FOR Z-VECTOR DDI: Creating Array [3] - 16 x 50 = 800 words. ITERATION TESTER EXPANSION VECTOR NORM =============================================== 0.000455021076046 2 0.0004155464 0.000129117496546 3 0.0001994707 0.000007991127796 4 0.0000159468 0.000000504951748 5 0.0000012651 0.000000020885118 6 0.0000000567 0.000000001449103 7 0.0000000054 0.000000000101173 8 0.0000000005 0.000000000009797 9 0.0000000001 CONVERGED - WAVEFUNCTIONS STATIONARY COMPUTING LAST CONTRIBUTIONS TO THE 1-PARTICLE DENSITY MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 1.9925 1.9873 1.9815 1.9786 0.0192 0.0173 0.0120 0.0072 0.0021 0.0016 0.0004 0.0003 THERE ARE 9.9399 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.0601 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH MP2 ENERGY ..... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% ------------------------------------------------- MP2 PROPERTIES...FOR THE FIRST ORDER WAVEFUNCTION USING THE RESPONSE (OR RELAXED) DENSITY ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5736330608 TWO ELECTRON ENERGY = 37.6783865687 NUCLEAR REPULSION ENERGY = 9.1892102916 ------------------ TOTAL ENERGY = -75.7060362006 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.6783865687 NUCLEUS-ELECTRON POTENTIAL ENERGY = -198.2407046064 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1892102916 ------------------ TOTAL POTENTIAL ENERGY = -151.3731077462 TOTAL KINETIC ENERGY = 75.6670715457 VIRIAL RATIO (V/T) = 2.0005149486 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98523 1.98002 2 O 1 S 0.42525 0.57472 3 O 1 X 0.87236 0.88933 4 O 1 Y 0.57084 0.53620 5 O 1 Z 0.69105 0.68155 6 O 1 S 1.47382 1.06289 7 O 1 X 1.12699 1.11003 8 O 1 Y 0.62926 0.68868 9 O 1 Z 0.90201 0.91469 10 H 2 S 0.44486 0.45502 11 H 2 S 0.21674 0.32593 12 H 3 S 0.44486 0.45502 13 H 3 S 0.21674 0.32593 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1733223 2 0.2517456 0.4558232 3 0.2517456 -0.0459756 0.4558232 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.676813 -0.676813 8.438109 -0.438109 2 HYDROGEN 0.661593 0.338407 0.780946 0.219054 3 HYDROGEN 0.661593 0.338407 0.780946 0.219054 ------------------------------- 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 0.958 0.818 1 3 0.958 0.818 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 OXYGEN 1.811 1.636 0.175 2 HYDROGEN 0.854 0.822 0.032 3 HYDROGEN 0.854 0.822 0.032 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.124046 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.329368 2.329368 ...... END OF PROPERTY EVALUATION ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... CPU 0: STEP CPU TIME= 0.01 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 41.67% COMPUTING 2-PARTICLE GRADIENT FORMING BACK-TRANSFORMED AMPLITUDES THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 654 ..... DONE WITH MP2 GRADIENT ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 38.46% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 OXYGEN 0.000000000 0.000000000 0.029654152 2 HYDROGEN 0.000000000 0.026658200 -0.014827076 3 HYDROGEN 0.000000000 -0.026658200 -0.014827076 MAXIMUM GRADIENT = 0.029654152 RMS GRADIENT = 0.017449522 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -75.7060362006 0.000000000E+00 0.000000000E+00 2.965415187E-02 0.000000000E+00 2.665820049E-02 -1.482707593E-02 0.000000000E+00-2.665820049E-02-1.482707593E-02 -9.520553412E-17 0.000000000E+00 2.329367766E+00 ..... END OF SINGLE POINT GRADIENT ..... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 38.46% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:15 2013 DDI: 306024 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.33 + 0.24 = 0.58 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 7266 Jun 20 13:27 /mnt/disk2/nikita/scr/exam08.dat -rw-r--r-- 1 nikita 875 Jun 20 13:27 /mnt/disk2/nikita/scr/exam08.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam08.F08 -rw-r--r-- 1 nikita 1636000 Jun 20 13:27 /mnt/disk2/nikita/scr/exam08.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:18 EDT 2013 0.251u 0.140s 0:03.51 11.1% 0+0k 0+0io 0pf+0w