----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:07 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 192363700 480635100 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 exam19.inp to your run's scratch directory... cp tests/standard/exam19.inp /mnt/disk2/nikita/scr/exam19.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam19 -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 exam19 ****************************************************** * 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 13:28:08 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 19. INPUT CARD>! Spin-orbit coupling example. INPUT CARD>! This run duplicates the results shown in Table 3 of INPUT CARD>! T.R.Furlani, H.F.King, J.Chem.Phys. 82, 5577-83(1985), INPUT CARD>! GAMESS 1e-= 114.3851, 2e-= -49.4168, lit=114.38,-49.42 INPUT CARD>! INPUT CARD>! Energies for the singlet CI are INPUT CARD>! State= 1 Energy = -54.868531216 (1-delta) INPUT CARD>! State= 2 Energy = -54.868531216 (1-delta) INPUT CARD>! State= 3 Energy = -54.798836732 (1-sigma-plus) INPUT CARD>! Energies for the triplet CI are INPUT CARD>! State= 1 Energy = -54.938225701 (3-sigma-minus) INPUT CARD>! Final energies of all 6 levels in the pi**2 configuration, INPUT CARD>! after diagonalization of the spin-orbit Hamiltonian, are INPUT CARD>! BREIT RELATIVE E= -15296.570, -15296.432, -15296.432, INPUT CARD>! BREIT RELATIVE E= 0.0, 0.0, and +15296.570 wavenumbers. INPUT CARD>! If run as OPERAT=HSO1, with ZEFF taken as true atomic Z, INPUT CARD>! then inclusion of only the 1e- operator is 114.3851, and INPUT CARD>! ZEFF RELATIVE E= -15296.859, -15296.432, -15296.432, INPUT CARD>! ZEFF RELATIVE E= 0.0, 0.0, and +15296.859 wavenumbers. INPUT CARD>! INPUT CARD>! Why are there six levels? The singlet-delta is two roots, INPUT CARD>! the singlet-sigma-plus is a third. During the CI, the INPUT CARD>! spatial triplet-sigma-minus is one CSF, with alpha/alpha INPUT CARD>! spin, hence IROOTS=3,1. The final spin-orbit Hamiltonian INPUT CARD>! includes all three triplet spin states, namely adding the INPUT CARD>! ab+ba and beta/beta triplets. So, 2+1+3=6 levels. You INPUT CARD>! can work out for yourself these have the quantum number INPUT CARD>! omega=0,0,1,2. Only the omega=0 states can interact, INPUT CARD>! raising the triplet's degeneracy and slightly affecting INPUT CARD>! the singlet-sigma-plus state's position. INPUT CARD>! INPUT CARD>! Note that the lower multiplicity DRT1 is done in C1 INPUT CARD>! symmetry to generate both components of the delta state. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=NONE MULT=3 CITYP=GUGA RUNTYP=TRANSITN INPUT CARD> UNITS=BOHR $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $TRANST OPERAT=HSO2 NFZC=3 NOCC=5 NUMVEC=1 NUMCI=2 INPUT CARD> IROOTS(1)=3,1 $END INPUT CARD> $DRT1 GROUP=C1 IEXCIT=2 NFZC=3 NDOC=1 NVAL=1 $END INPUT CARD> $DRT2 GROUP=C4V IEXCIT=2 NFZC=3 NALP=2 $END INPUT CARD> $DATA INPUT CARD>Imidogen radical INPUT CARD>Cnv 4 INPUT CARD> INPUT CARD>Nitrogen 7.0 INPUT CARD>Hydrogen 1.0 0.0 0.0 1.9748 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Imidogen radical THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 0.0000000000 1.9748000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 HYDR 1 NITR 0.0000000 1.0450192 * 2 HYDR 1.0450192 * 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) NITROGEN 1 S 1 4173.5114600 0.001834772160 1 S 2 627.4579110 0.013994627002 1 S 3 142.9020930 0.068586551812 1 S 4 40.2343293 0.232240873040 1 S 5 12.8202129 0.469069948082 1 S 6 4.3904370 0.360455199063 2 L 7 11.6263619 -0.114961181702 0.067579743878 2 L 8 2.7162798 -0.169117478561 0.323907295893 2 L 9 0.7722184 1.145851947027 0.740895139755 3 L 10 0.2120315 1.000000000000 1.000000000000 HYDROGEN 4 S 11 18.7311370 0.033494604338 4 S 12 2.8253944 0.234726953484 4 S 13 0.6401217 0.813757326146 5 S 14 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 5 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 11 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 3 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 3.5446627507 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=NONE RUNTYP=TRANSITN EXETYP=RUN MPLEVL= 0 CITYP =GUGA CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =BOHR 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 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 11 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 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 4, ORDER= 8 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 7 A2 = 0 B1 = 0 B2 = 0 E = 2 ..... DONE SETTING UP THE RUN ..... 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% ------------------------ TRANSITION MOMENT DRIVER ------------------------ ------------------------------- INPUT FOR TRANSITION MOMENT RUN ------------------------------- OPERAT=HSO2 NFZC = 3 NOCC = 5 NUMCI = 2 NUMVEC= 1 SYMTOL= 1.0E-04 IPRHSO= 0 NOSYM = 0 ETOL = 100.000000 UPPER ENERGY LIMIT FOR SPIN-ORBIT CI MATRIX = 100.000 HARTREE. TMOMNT= F SKIPDM= T PRTPRM= F SLOWFF= F PHYSRC= F MODPAR= 3 JZ = 1 PARMP = 0 ZEFTYP=TRUE MCP2E = 0 ONECNT= 0 NFFBUF= -1 EEQTOL= 0.10E-05 ISTNO = 0 0 DEGTOL= .0200 .0020 L2VAL = -1 -1 IROOTS= 3 1 NSTATE= 3 1 IVEX = 1 1 ZEFF = 7.0 1.0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 0.81% OPENING FILE SOCCDAT WITH 12 LOGICAL RECORDS OF 0 WORDS WITH A MAXIMUM OF 12 PHYSICAL RECORDS OF 2048 WORDS ---------------------- CORRESPONDING ORBITALS ---------------------- THE CORRESPONDING ORBITAL OVERLAPS ARE 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 0.66% ---------------------- 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 89371 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 = 407 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 677 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 1.08% ...... END OF ORBITAL SELECTION ...... ------------------------- 1-ST CI CALCULATION ------------------------- ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= F INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 2 -CORE- -INTERNAL- -EXTERNAL- NFZC= 3 NDOC= 1 NEXT= 0 NMCC= 0 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 1 THE MAXIMUM ELECTRON EXCITATION WILL BE 2 THE FOLLOWING ANALYSIS IS BASED UPON THE $DATA POINT GROUP: SYMMETRIES FOR THE 3 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A1 A1 A1 ACTIVE= E E DOC VAL THE FOLLOWING ANALYSIS IS BASED UPON THE $DRT POINT GROUP: SYMMETRIES FOR THE 3 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A A A ACTIVE= A A DOC VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 4 NUMBER OF BETA ELECTRONS = 4 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 5 ROWS. THE WAVEFUNCTION CONTAINS 3 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 9 NUMBER OF INTEGRALS/GROUP = 9 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 22 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 1.90% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 3 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 5 TOTAL NUMBER OF ATOMIC ORBITALS = 11 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -56.8216542722 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 971073 # OF WORDS NEEDED = 62081 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 1.55% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 80017 WORDS NEEDED TO SORT 9 GUGA INTEGRALS IN MEMORY 971073 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 3 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 4 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 1.54% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 3 CSF-S... 8 IS THE TOTAL NUMBER OF GENERATED LOOPS 8 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 6 IS THE TOTAL NUMBER OF PROCESSED LOOPS 5 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 1 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 1.53% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 3 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 3 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 971073 NUMBER OF WORDS USED = 30987 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD ------------------------------------------------- NON-ABELIAN CI WAVEFUNCTION STATE SYMMETRY DRIVER WRITTEN BY DMITRI FEDOROV. MEMORY USED IS 604 WORDS ------------------------------------------------- ORBITAL 4(E ) HAS ROW FRACTIONS 100.% 0.% ORBITAL 5(E ) HAS ROW FRACTIONS 0.% 100.% STATE # 1 ENERGY = -54.868531216 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 1.000000 11 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY B2 WEIGHS 1.0000E+00 STATE # 2 ENERGY = -54.868531216 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.707107 20 3 -0.707107 02 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY B1 WEIGHS 1.0000E+00 STATE # 3 ENERGY = -54.798836732 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.707107 20 3 0.707107 02 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY A1 WEIGHS 1.0000E+00 RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI. C0SQ= 1.000000 EREF= -54.868531 E-E(REF)= 0.000000 E(Q)= 0.000000 GIVES A E(SD+Q) ESTIMATE OF -54.8685312164 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 1.49% --------------------- STORE CSF INFORMATION -------------------- READING THE DRT FILE TITLE=DRT1 Thu Jun 20 13:28:10 2013 NUMBER OF CONFIGURATIONS = 3 READING THE CI VECTOR FILE RUN TITLE=Imidogen radical DRT TITLE=DRT1 Thu Jun 20 13:28:10 2013 3 STATES WERE COMPUTED, NWKS= 3 STORING CSF AND CI COEF. INFORMATION FOR 3 STATES ON FILE 17. ENERGIES ARE ... -54.8685312 -54.8685312 -54.7988367 SAVING CSFS WITH COEFS LARGER THAN 2.50E-05 SAVED CSFS: 3 TOTAL CSFS: 3 ...... DONE STORING CSF INFORMATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 1.46% ------------------------- 2-ND CI CALCULATION ------------------------- ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C4V NPRT= 0 FORS= F INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 2 -CORE- -INTERNAL- -EXTERNAL- NFZC= 3 NDOC= 0 NEXT= 0 NMCC= 0 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 2 NVAL= 0 THE MAXIMUM ELECTRON EXCITATION WILL BE 2 SYMMETRIES FOR THE 3 CORE, 2 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A1 A1 A1 ACTIVE= E E ALP ALP MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 5 NUMBER OF BETA ELECTRONS = 3 THE ELECTRONIC STATE IS 3-A2 THE ELECTRONIC STATE IS 3-B2 UNABLE TO MAKE AN UNAMBIGUOUS DETERMINATION OF THE SPATIAL SYMMETRY IN THIS NONABELIAN GROUP. THE DISTINCT ROW TABLE HAS 3 ROWS. THE WAVEFUNCTION CONTAINS 1 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 6 NUMBER OF INTEGRALS/GROUP = 6 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 22 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 1.43% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 3 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 5 TOTAL NUMBER OF ATOMIC ORBITALS = 11 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -56.8216542722 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 971073 # OF WORDS NEEDED = 62081 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 4 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 1.29% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 80029 WORDS NEEDED TO SORT 6 GUGA INTEGRALS IN MEMORY 971073 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 2 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 4 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 1.51% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 1 CSF-S... 3 IS THE TOTAL NUMBER OF GENERATED LOOPS 3 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 3 IS THE TOTAL NUMBER OF PROCESSED LOOPS 3 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 0 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 1.45% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 1 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 1 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 971073 NUMBER OF WORDS USED = 30962 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD ------------------------------------------------- NON-ABELIAN CI WAVEFUNCTION STATE SYMMETRY DRIVER WRITTEN BY DMITRI FEDOROV. MEMORY USED IS 1282 WORDS ------------------------------------------------- ORBITAL 4(E ) HAS ROW FRACTIONS 100.% 0.% ORBITAL 5(E ) HAS ROW FRACTIONS 0.% 100.% STATE # 1 ENERGY = -54.938225701 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 1.000000 11 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY A2 WEIGHS 1.0000E+00 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.6 SECONDS, CPU UTILIZATION IS 1.37% --------------------- STORE CSF INFORMATION -------------------- READING THE DRT FILE TITLE=DRT2 Thu Jun 20 13:28:10 2013 NUMBER OF CONFIGURATIONS = 1 READING THE CI VECTOR FILE RUN TITLE=Imidogen radical DRT TITLE=DRT2 Thu Jun 20 13:28:10 2013 1 STATES WERE COMPUTED, NWKS= 1 STORING CSF AND CI COEF. INFORMATION FOR 1 STATES ON FILE 17. ENERGIES ARE ... -54.9382257 SAVING CSFS WITH COEFS LARGER THAN 2.50E-05 SAVED CSFS: 1 TOTAL CSFS: 1 ...... DONE STORING CSF INFORMATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.7 SECONDS, CPU UTILIZATION IS 1.35% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 1.33% ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ THE SYMMETRIES OF THE ANGULAR MOMENTUM L AND TRANSLATION R: LX BELONGS TO E LY BELONGS TO E LZ BELONGS TO A2 RX BELONGS TO E RY BELONGS TO E RZ BELONGS TO A1 SOC INTEGRALS NEED BE CALCULATED FOR LX: NAY SOC INTEGRALS NEED BE CALCULATED FOR LY: NAY SOC INTEGRALS NEED BE CALCULATED FOR LZ: YEA ------------------------------------------- DIRECT SPIN-ORBIT COUPLING (SHIRO KOSEKI AND DMITRI FEDOROV) FULL PAULI-BREIT HAMILTONIAN. ------------------------------------------- ENERGY FOR THE LOWEST STATE = -54.9382257010 ENERGY TOLERANCE FOR SOC MATRIX = 45.0617742990 (HIGHEST STATE) ETOL = 100.0000000000 UPPREN = 45.0617742990 ETOL/UPPREN CAUSES IROOTS( 1) TO BE CHANGED FROM 3 TO 3 ETOL/UPPREN CAUSES IROOTS( 2) TO BE CHANGED FROM 1 TO 1 CI# RTS# LOWEST ENERGY HIGHEST ENERGY NEXT ENERGY 1 3 -54.8685312164 -54.7988367318 2 1 -54.9382257010 -54.9382257010 0.0000000000 ------------------------------------- TWO-ELECTRON SPIN-ORBIT AO INTEGRALS ------------------------------------- USING 202802 WORDS OF MEMORY SAVING 2E INTEGRALS: 0(LX), 0(LY), 832(LZ) ...... DONE WITH SPIN-ORBIT INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 1.84% 21922 WORDS OF MEMORY ARE REQUESTED FOR 3 PASS(ES) 21922 WORDS FOR INTEGRALS, 20373 WORDS FOR CSFS. REFERENCE STATE IS SET TO 1 IN THE DRT NO. 1 ( 1001). THE FOLLOWING LEGEND IS USED BELOW: [C] - THE MATRIX ELEMENT ACTUALLY CALCULATED [P] - OBTAINED FROM [C] BY THE WIGNER-ECKART THEOREM () [Z] - ZERO BY POINT GROUP SYMMETRY [W] - ZERO BY THE WIGNER-ECKART THEOREM () [S] - ZERO BY SPIN ORTHOGONALITY () [Z]'S ARE NOT CALCULATED. CI STATE FORMAT: N-(2S+1)G:B G- IRREP LABEL, B NUMBERS DEGENERATE COMPONENTS OF G N NUMBERS EQUIVALENT TERMS (2S+1)G:B STATE ID FORMAT: NCI*1000+IROOT, WHERE NCI IS THE NTH $DRT GROUP AND IROOT IS THE CI ROOT'S ORDINAL NUMBER. < 1-1B2 (MS= 0.0)|HSO| 1-1B2 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B2 (MS= 0.0)|HSO| 1-1B1 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B2 (MS= 0.0)|HSO| 1-1A1 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B1 (MS= 0.0)|HSO| 1-1B1 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B1 (MS= 0.0)|HSO| 1-1A1 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1A1 (MS= 0.0)|HSO| 1-1A1 (MS= 0.0)> = 0.0000 0.0000I [W] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 1.82% ----------------------------------------------------- 4-INDEX TRANSFORMATION AO->MO 2E SO INTEGRALS, PASS 3 ----------------------------------------------------- PROCESSING 1- 2 OUT OF 2 MOS, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 1.80% < 1-1B2 (MS= 0.0)|HSO| 1-3A2 (MS= 0.0)> = 0.0000 0.0000I [Z] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B2 (MS= 0.0)|HSO| 1-3A2 (MS= 1.0)> = 0.0000 0.0000I [Z] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B2 (MS= 0.0)|HSO| 1-3A2 (MS=-1.0)> = 0.0000 0.0000I [P] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B1 (MS= 0.0)|HSO| 1-3A2 (MS= 0.0)> = 0.0000 0.0000I [Z] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B1 (MS= 0.0)|HSO| 1-3A2 (MS= 1.0)> = 0.0000 0.0000I [Z] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1B1 (MS= 0.0)|HSO| 1-3A2 (MS=-1.0)> = 0.0000 0.0000I [P] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1A1 (MS= 0.0)|HSO| 1-3A2 (MS= 0.0)> = 0.0000 64.9683I [C] 1-EL. CONTRIBUTION(CM-1) 0.0000 114.3851I 2-EL. CONTRIBUTION(CM-1) 0.0000 -49.4168I < 1-1A1 (MS= 0.0)|HSO| 1-3A2 (MS= 1.0)> = 0.0000 0.0000I [Z] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I < 1-1A1 (MS= 0.0)|HSO| 1-3A2 (MS=-1.0)> = 0.0000 0.0000I [P] 1-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I 2-EL. CONTRIBUTION(CM-1) 0.0000 0.0000I STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 1.79% >>> DIMENSION OF HSO MATRIX = 6 LARGEST NUMBER OF WALKS = 3 THE MAX HSO MATRIX ELEMENT ABSOLUTE ERROR IS 6.50E-03 CM-1. TO DECREASE THE ERROR MAKE SYMTOL SMALLER. CI ADIABATIC STATES (CM-1 UNIT) --- 0.000 0.000 15296.432 -15296.432 -15296.432 -15296.432 WEIGHTS OF SO CI STATES --- STATE 1: RELATIVE E= -15296.570 CM-1; WEIGHT = 1.000 2001 1.0000 1 2 3 4 0.0000 0.0000 0.0000 1.0000 STATE 2: RELATIVE E= -15296.432 CM-1; WEIGHT = 1.000 2001 1.0000 1 2 3 4 0.0000 0.0000 0.0000 1.0000 STATE 3: RELATIVE E= -15296.432 CM-1; WEIGHT = 1.000 2001 1.0000 1 2 3 4 0.0000 0.0000 0.0000 1.0000 STATE 4: RELATIVE E= 0.000 CM-1; WEIGHT = 1.000 1001 1.0000 1 2 3 4 1.0000 0.0000 0.0000 0.0000 STATE 5: RELATIVE E= 0.000 CM-1; WEIGHT = 1.000 1002 1.0000 1 2 3 4 0.0000 1.0000 0.0000 0.0000 STATE 6: RELATIVE E= 15296.570 CM-1; WEIGHT = 1.000 1003 1.0000 1 2 3 4 0.0000 0.0000 1.0000 0.0000 SPIN-MIXED CI STATES (CM-1 UNIT) --- -15296.570 -15296.432 -15296.432 0.000 0.000 15296.570 SPIN-MIXED CI STATES (CM-1 UNIT) --- 1( 2001) 2( 2001) 3( 2001) 4( 1001) 5( 1002) -15296.570 -15296.432 -15296.432 0.000 0.000 6( 1003) 15296.570 NON-ZERO CI SPIN-ORBIT COUPLING CONSTANTS (CM-1) --------------------------------------------------------------------- MUL1(CI)|MUL2(CI)| CI ROOT 1 | CI ROOT 2 | FULL | 1E ONLY --------------------------------------------------------------------- 1 ( 1) | 3 ( 2) | 3 | 1 | 64.97| 114.39 --------------------------------------------------------------------- ASSIGNMENT OF LZ VALUES TO THE CI LS STATES. WARNING: THIS ASSIGNMENT WILL NOT WORK IF NOT ALL DEGENERATE COMPONENTS ARE PROVIDED (E.G., IF ONLY PI-X, BUT NOT PI-Y IS INCLUDED.) STATE 1001: = -2.0( 50.0%) 2.0( 50.0%) STATE 1002: = -2.0( 50.0%) 2.0( 50.0%) STATE 1003: = 0.0(100.0%) STATE 2001: = 0.0(100.0%) ASSIGNMENT OF JZ VALUES TO THE EIGENVECTORS OF SO CI HAMILTONIAN: STATE 1: = 0.0(100.0%) STATE 2: = 1.0(100.0%) STATE 3: = -1.0(100.0%) STATE 4: = -2.0( 50.0%) 2.0( 50.0%) STATE 5: = -2.0( 50.0%) 2.0( 50.0%) STATE 6: = 0.0(100.0%) EIGENVALUES OF THE JZ MATRIX --- -2.0000 -1.0000 0.0000 0.0000 1.0000 2.0000 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 1.78% CI ENERGY LEVELS IN CM-1 AND CI ABSOLUTE LEVELS IN A.U. N OMEGA E(CI) E(CI) 1 0.0 0.0000 -54.9382263296 2 1.0 0.1380 -54.9382257010 3 1.0 0.1380 -54.9382257010 4 2.0 15296.5697 -54.8685312164 5 2.0 15296.5697 -54.8685312164 6 0.0 30593.1395 -54.7988361032 SKIPPING THE CALCULATION OF NATURAL ORBITALS... USE ISTNO IN $TRANST TO ASK FOR NATURAL ORBITALS AND SPIN-ORBIT COUPLED STATE'S PROPERTIES ....... DONE WITH TRANSITION MOMENT ....... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 1.75% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:12 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.49 + 0.36 = 0.86 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 2104 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.dat -rw-r--r-- 1 nikita 4226 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F08 -rw-r--r-- 1 nikita 180048 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F09 -rw-r--r-- 1 nikita 1472400 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F10 -rw-r--r-- 1 nikita 275056 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F11 -rw-r--r-- 1 nikita 200 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F12 -rw-r--r-- 1 nikita 400008 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F14 -rw-r--r-- 1 nikita 160232 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F15 -rw-r--r-- 1 nikita 200216 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F16 -rw-r--r-- 1 nikita 304 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F17 -rw-r--r-- 1 nikita 56 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F31 -rw-r--r-- 1 nikita 56 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F32 -rw-r--r-- 1 nikita 6736 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F33 -rw-r--r-- 1 nikita 65536 Jun 20 13:28 /mnt/disk2/nikita/scr/exam19.F40 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:15 EDT 2013 0.246u 0.155s 0:07.59 5.1% 0+0k 0+0io 0pf+0w