----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:31:44 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 192667176 480331624 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 exam44.inp to your run's scratch directory... cp tests/standard/exam44.inp /mnt/disk2/nikita/scr/exam44.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam44 -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 exam44 ****************************************************** * 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 13:31:44 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 44. INPUT CARD>! Hydrogen fluoride hexamer...(HF)6 INPUT CARD>! using the divide-and-conquer (DC) method INPUT CARD>! INPUT CARD>! Divide-and-conquer HF and MP2 energies are: INPUT CARD>! FINAL DC-RHF E= -599.9687803934, 12 iters INPUT CARD>! E(MP2)= -600.7532099625 INPUT CARD>! SCS-MP2= -600.7342987431 INPUT CARD>! Selecting only DC-MP2, with full SCF accuracy: INPUT CARD>! RHF E= -599.9690828876, 10 iters INPUT CARD>! MP2 E= -600.7535223025 INPUT CARD>! SCS-MP2= -600.7346097076 INPUT CARD>! An explicit MP2/6-31G calculation yields: INPUT CARD>! MP2 E= -600.7532239374 INPUT CARD>! SCS-MP2= -600.7343475232 INPUT CARD>! INPUT CARD>! CCSD calculation requires changing one keyword in INPUT CARD>! $CONTRL. The divide-and-conquer CCSD energy is INPUT CARD>! CCSD ENERGY= -600.7629001759 INPUT CARD>! Selecting only DC-CCSD, with full SCF accuracy: INPUT CARD>! CCSD ENERGY= -600.7640339587 INPUT CARD>! compared to the explicit CCSD/6-31G calculation: INPUT CARD>! CCSD ENERGY= -600.7632011798 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY MPLEVL=2 COORD=ZMT $END INPUT CARD> $SYSTEM MWORDS=1 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 $END INPUT CARD> $GUESS GUESS=HUCSUB $END INPUT CARD> $SCF DIRSCF=.TRUE. DIIS=.TRUE. $END INPUT CARD>! the subsystems consist of individual HF monomers INPUT CARD> $DANDC DCFLG=.TRUE. BUFRAD=5.0 BUFTYP=RADSUB INPUT CARD> NSUBS=6 LBSUBS(1)=1,2,3,4,5,6,1,2,3,4,5,6 $END INPUT CARD> $DCCORR DODCCR=.TRUE. RBUFCR=3.0 $END INPUT CARD> $DATA INPUT CARD>zigzag hexamer (HF)6 INPUT CARD>C1 INPUT CARD>F INPUT CARD>F 1 rFF INPUT CARD>F 2 rFF 1 aHFH INPUT CARD>F 3 rFF 2 aHFH 1 180.0 INPUT CARD>F 4 rFF 3 aHFH 2 180.0 INPUT CARD>F 5 rFF 4 aHFH 3 180.0 INPUT CARD>H 1 rHFL 2 aHFH 3 180.0 INPUT CARD>H 2 rHF 3 aHFH 4 180.0 INPUT CARD>H 3 rHF 4 aHFH 5 180.0 INPUT CARD>H 4 rHF 5 aHFH 6 180.0 INPUT CARD>H 4 rFH 3 aHFH 2 180.0 INPUT CARD>H 5 rFH 4 aHFH 3 180.0 INPUT CARD> INPUT CARD>rFF=2.5 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 --------- zigzag hexamer (HF)6 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.5000000 F 2 2.5000000 1 116.0000 F 3 2.5000000 2 116.0000 1 180.0000 0 F 4 2.5000000 3 116.0000 2 180.0000 0 F 5 2.5000000 4 116.0000 3 180.0000 0 H 1 0.9700000 2 116.0000 3 180.0000 0 H 2 0.9700000 3 116.0000 4 180.0000 0 H 3 0.9700000 4 116.0000 5 180.0000 0 H 4 0.9700000 5 116.0000 6 180.0000 0 H 4 1.5300000 3 116.0000 2 180.0000 0 H 5 1.5300000 4 116.0000 3 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 45.866 IYY= 1581.877 IZZ= 1627.743 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 -9.9900396537 0.7252577195 0.0000000000 F 9.0 -5.8569893036 -1.5632017476 0.0000000000 F 9.0 -1.9883255377 1.1483646991 0.0000000000 F 9.0 2.1447248124 -1.1400947680 0.0000000000 F 9.0 6.0133885784 1.5714716787 0.0000000000 F 9.0 10.1464389285 -0.7169877884 0.0000000000 H 1.0 -11.4910811949 -0.3268300618 0.0000000000 H 1.0 -7.4606128395 -0.6752794744 0.0000000000 H 1.0 -3.4893670789 0.0962769178 0.0000000000 H 1.0 0.5411012766 -0.2521724947 0.0000000000 H 1.0 4.5123470372 0.5193838974 0.0000000000 H 1.0 8.5428153927 0.1709344849 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) --------------------------------------------- CENTER ONE CENTER TWO DISTANCE --------------------------------------------- 1 F 7 H 0.9700000 2 F 8 H 0.9700000 3 F 9 H 0.9700000 4 F 10 H 0.9700000 5 F 11 H 0.9700000 6 F 12 H 0.9700000 --------------------------------------------- MAXIMUM INTERNUCLEAR DISTANCE 6 F 7 H 11.4519446 --------------------------------------------- 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) F 1 S 1 7001.7130900 0.001819616901 1 S 2 1051.3660900 0.013916079607 1 S 3 239.2856900 0.068405324535 1 S 4 67.3974453 0.233185760119 1 S 5 21.5199573 0.471267439240 1 S 6 7.4031013 0.356618546182 2 L 7 20.8479528 -0.108506975109 0.071628724237 2 L 8 4.8083083 -0.146451658147 0.345912102697 2 L 9 1.3440699 1.128688581135 0.722469956367 3 L 10 0.3581514 1.000000000000 1.000000000000 F 4 S 11 7001.7130900 0.001819616901 4 S 12 1051.3660900 0.013916079607 4 S 13 239.2856900 0.068405324535 4 S 14 67.3974453 0.233185760119 4 S 15 21.5199573 0.471267439240 4 S 16 7.4031013 0.356618546182 5 L 17 20.8479528 -0.108506975109 0.071628724237 5 L 18 4.8083083 -0.146451658147 0.345912102697 5 L 19 1.3440699 1.128688581135 0.722469956367 6 L 20 0.3581514 1.000000000000 1.000000000000 F 7 S 21 7001.7130900 0.001819616901 7 S 22 1051.3660900 0.013916079607 7 S 23 239.2856900 0.068405324535 7 S 24 67.3974453 0.233185760119 7 S 25 21.5199573 0.471267439240 7 S 26 7.4031013 0.356618546182 8 L 27 20.8479528 -0.108506975109 0.071628724237 8 L 28 4.8083083 -0.146451658147 0.345912102697 8 L 29 1.3440699 1.128688581135 0.722469956367 9 L 30 0.3581514 1.000000000000 1.000000000000 F 10 S 31 7001.7130900 0.001819616901 10 S 32 1051.3660900 0.013916079607 10 S 33 239.2856900 0.068405324535 10 S 34 67.3974453 0.233185760119 10 S 35 21.5199573 0.471267439240 10 S 36 7.4031013 0.356618546182 11 L 37 20.8479528 -0.108506975109 0.071628724237 11 L 38 4.8083083 -0.146451658147 0.345912102697 11 L 39 1.3440699 1.128688581135 0.722469956367 12 L 40 0.3581514 1.000000000000 1.000000000000 F 13 S 41 7001.7130900 0.001819616901 13 S 42 1051.3660900 0.013916079607 13 S 43 239.2856900 0.068405324535 13 S 44 67.3974453 0.233185760119 13 S 45 21.5199573 0.471267439240 13 S 46 7.4031013 0.356618546182 14 L 47 20.8479528 -0.108506975109 0.071628724237 14 L 48 4.8083083 -0.146451658147 0.345912102697 14 L 49 1.3440699 1.128688581135 0.722469956367 15 L 50 0.3581514 1.000000000000 1.000000000000 F 16 S 51 7001.7130900 0.001819616901 16 S 52 1051.3660900 0.013916079607 16 S 53 239.2856900 0.068405324535 16 S 54 67.3974453 0.233185760119 16 S 55 21.5199573 0.471267439240 16 S 56 7.4031013 0.356618546182 17 L 57 20.8479528 -0.108506975109 0.071628724237 17 L 58 4.8083083 -0.146451658147 0.345912102697 17 L 59 1.3440699 1.128688581135 0.722469956367 18 L 60 0.3581514 1.000000000000 1.000000000000 H 19 S 61 18.7311370 0.033494604338 19 S 62 2.8253944 0.234726953484 19 S 63 0.6401217 0.813757326146 20 S 64 0.1612778 1.000000000000 H 21 S 65 18.7311370 0.033494604338 21 S 66 2.8253944 0.234726953484 21 S 67 0.6401217 0.813757326146 22 S 68 0.1612778 1.000000000000 H 23 S 69 18.7311370 0.033494604338 23 S 70 2.8253944 0.234726953484 23 S 71 0.6401217 0.813757326146 24 S 72 0.1612778 1.000000000000 H 25 S 73 18.7311370 0.033494604338 25 S 74 2.8253944 0.234726953484 25 S 75 0.6401217 0.813757326146 26 S 76 0.1612778 1.000000000000 H 27 S 77 18.7311370 0.033494604338 27 S 78 2.8253944 0.234726953484 27 S 79 0.6401217 0.813757326146 28 S 80 0.1612778 1.000000000000 H 29 S 81 18.7311370 0.033494604338 29 S 82 2.8253944 0.234726953484 29 S 83 0.6401217 0.813757326146 30 S 84 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 30 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 66 NUMBER OF ELECTRONS = 60 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 30 NUMBER OF OCCUPIED ORBITALS (BETA ) = 30 TOTAL NUMBER OF ATOMS = 12 THE NUCLEAR REPULSION ENERGY IS 232.0089177102 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT 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 UNDOCUMENTED OPTION -NOSO- SELECTED $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= 525600.00 MINUTES, OR 365.0 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 66 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 ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 6 NBCORE = 6 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO CODE = IMS NUMBER OF CORE -A- ORBITALS = 6 NUMBER OF CORE -B- ORBITALS = 6 NUMBER OF OCC. -A- ORBITALS = 30 NUMBER OF OCC. -B- ORBITALS = 30 NUMBER OF MOLECULAR ORBITALS = 66 NUMBER OF BASIS FUNCTIONS = 66 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 4 1 4 3 5 2 4 3 2 6 3 4 3 2 1 7 1 5 4 8 2 5 4 3 9 3 5 4 3 2 10 1 6 5 11 2 6 5 4 12 3 6 5 4 3 13 1 7 1 14 2 7 1 2 15 3 7 1 2 3 16 1 8 2 17 2 8 2 3 18 3 8 2 3 4 19 1 9 3 20 2 9 3 4 21 3 9 3 4 5 22 1 10 4 23 2 10 4 5 24 3 10 4 5 6 25 1 11 4 26 2 11 4 3 27 3 11 4 3 2 28 1 12 5 29 2 12 5 4 30 3 12 5 4 3 THE DETERMINANT OF THE G MATRIX IS 10**( -28) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 66 ..... DONE SETTING UP THE RUN ..... 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% --- CONSTRUCTING SUBSYSTEMS FOR SCF --- SUBSYSTEM CONSTRUCTION OPTIONS ------------------------------ SUBTYP=MANUAL NSUBS = 6 BUFTYP=RADSUB BUFRAD= 9.4486 BOHR ( 5.0000 ANGS) === DONE. SUBSYSTEM INFORMATION IS PRINTED IN PUNCH === ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ------------- GUESS OPTIONS ------------- GUESS =HUCSUB 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 HUCSUB ROUTINE. DC-HUCKEL GUESS REQUIRES 28344 WORDS FOR SUBSYSTEM 1 DC-HUCKEL GUESS REQUIRES 36684 WORDS FOR SUBSYSTEM 2 DC-HUCKEL GUESS REQUIRES 46945 WORDS FOR SUBSYSTEM 3 DC-HUCKEL GUESS REQUIRES 46945 WORDS FOR SUBSYSTEM 4 DC-HUCKEL GUESS REQUIRES 36684 WORDS FOR SUBSYSTEM 5 DC-HUCKEL GUESS REQUIRES 28344 WORDS FOR SUBSYSTEM 6 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.00% ---------------------------- DC-RHF SCF CALCULATION ---------------------------- $DANDC OPTIONS -------------- FRBETA= 200.00 MXITDC= 100 FTOL = 15.000 PEXDII= 0.0000 EXTDII= 0.000E+00 (EXTDII IS USED) DIITYP=DELTAF DIIDCF= F ETHRDC= 0.000E+00 NDCPRT= 0 IORBD = 0 DOSITV= 0.0000 DOSRGL= -2.000 DOSRGR= 2.000 OPTIONS REGARDING FON --------------------- FONTYP=NONE BETINI= 200.000 BETFIN=FRBETA= 200.000 FONSTA= 0.100E+01 FONEND= 0.100E-03 NUCLEAR ENERGY = 232.0089177102 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 2.00E-06 MEMORY REQUIRED FOR RHF ITERS= 76146 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 1516 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR EPS_F INTEGRALS SKIPPED 1 0 0 -598.7948005066 -598.7948005066 0.232157177 1.000000000 -0.1400 388370 72379 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -599.9236549126 -1.1288544059 0.046198350 0.238574245 -0.1327 388086 73177 3 2 0 -599.9656190200 -0.0419641074 0.017811965 0.116539018 -0.1351 381794 76058 4 3 0 -599.9683370713 -0.0027180513 0.005446612 0.024005076 -0.1350 369771 78126 5 4 0 -599.9687731854 -0.0004361141 0.000570715 0.002333547 -0.1355 364934 78638 6 5 0 -599.9687786560 -0.0000054706 0.000217251 0.000752438 -0.1358 332112 81544 7 6 0 -599.9687798305 -0.0000011745 0.000157171 0.000235941 -0.1359 322042 82490 8 7 0 -599.9687803241 -0.0000004936 0.000023492 0.000024622 -0.1359 312381 82957 9 8 0 -599.9687803808 -0.0000000567 0.000008784 0.000015018 -0.1359 276277 85648 10 9 0 -599.9687803950 -0.0000000142 0.000002610 0.000002248 -0.1359 256154 87204 11 10 0 -599.9687803940 0.0000000010 0.000001200 0.000000769 -0.1359 210601 91177 12 11 0 -599.9687803934 0.0000000006 0.000000156 0.000000238 -0.1359 197102 92353 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 1.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION = 0.2, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS = 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO DETERMINE FERMI LEVEL= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL DC-RHF ENERGY IS -599.9687803934 AFTER 12 ITERATIONS THE ALPHA FERMI LEVEL IS -0.1359261426 SUBSYSTEM MO IS AVAILABLE BY ADDING 8 TO NDCPRT IN $DANDC ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.48 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 93.90% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1303.9914746642 TWO ELECTRON ENERGY = 472.0137765606 NUCLEAR REPULSION ENERGY = 232.0089177102 ------------------ TOTAL ENERGY = -599.9687803934 ELECTRON-ELECTRON POTENTIAL ENERGY = 472.0137765606 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1903.9357123506 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 232.0089177102 ------------------ TOTAL POTENTIAL ENERGY = -1199.9130180797 TOTAL KINETIC ENERGY = 599.9442376863 VIRIAL RATIO (V/T) = 2.0000409083 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -359.9639210132 BARE H ENERGY= -1303.9914746642 ELECTRONIC ENERGY = -831.9776978387 KINETIC ENERGY= 599.9442376863 N-N REPULSION= 232.0089177102 TOTAL ENERGY= -599.9687801285 SIGMA PART(1+2)= -737.5478777731 (K,V1,2)= 561.9606171780 -1685.0063431166 385.4978481655 PI PART(1+2)= -94.4298200656 (K,V1,2)= 37.9836205083 -218.9293692339 86.5159286600 SIGMA SKELETON, ERROR= -505.5389600629 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 --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99777 0.00000 2 F 1 S 0.93223 0.00000 3 F 1 X 0.98353 0.00000 4 F 1 Y 1.09982 0.00000 5 F 1 Z 1.20559 0.00000 6 F 1 S 1.04180 0.00000 7 F 1 X 0.67834 0.00000 8 F 1 Y 0.74866 0.00000 9 F 1 Z 0.79443 0.00000 10 F 2 S 1.99777 0.00000 11 F 2 S 0.92249 0.00000 12 F 2 X 0.98818 0.00000 13 F 2 Y 1.12443 0.00000 14 F 2 Z 1.19323 0.00000 15 F 2 S 1.05440 0.00000 16 F 2 X 0.68940 0.00000 17 F 2 Y 0.77727 0.00000 18 F 2 Z 0.80677 0.00000 19 F 3 S 1.99777 0.00000 20 F 3 S 0.92130 0.00000 21 F 3 X 1.00832 0.00000 22 F 3 Y 1.10753 0.00000 23 F 3 Z 1.19173 0.00000 24 F 3 S 1.05641 0.00000 25 F 3 X 0.70376 0.00000 26 F 3 Y 0.76740 0.00000 27 F 3 Z 0.80827 0.00000 28 F 4 S 1.99777 0.00000 29 F 4 S 0.92128 0.00000 30 F 4 X 0.99238 0.00000 31 F 4 Y 1.12431 0.00000 32 F 4 Z 1.19109 0.00000 33 F 4 S 1.05603 0.00000 34 F 4 X 0.69222 0.00000 35 F 4 Y 0.77962 0.00000 36 F 4 Z 0.80891 0.00000 37 F 5 S 1.99777 0.00000 38 F 5 S 0.92151 0.00000 39 F 5 X 1.01090 0.00000 40 F 5 Y 1.10719 0.00000 41 F 5 Z 1.18948 0.00000 42 F 5 S 1.05643 0.00000 43 F 5 X 0.70367 0.00000 44 F 5 Y 0.76852 0.00000 45 F 5 Z 0.81053 0.00000 46 F 6 S 1.99777 0.00000 47 F 6 S 0.92147 0.00000 48 F 6 X 0.99419 0.00000 49 F 6 Y 1.12403 0.00000 50 F 6 Z 1.18013 0.00000 51 F 6 S 1.06089 0.00000 52 F 6 X 0.70577 0.00000 53 F 6 Y 0.78408 0.00000 54 F 6 Z 0.81984 0.00000 55 H 7 S 0.40734 0.00000 56 H 7 S 0.05651 0.00000 57 H 8 S 0.38927 0.00000 58 H 8 S 0.05042 0.00000 59 H 9 S 0.38477 0.00000 60 H 9 S 0.05082 0.00000 61 H 10 S 0.38458 0.00000 62 H 10 S 0.05375 0.00000 63 H 11 S 0.38745 0.00000 64 H 11 S 0.05455 0.00000 65 H 12 S 0.40590 0.00000 66 H 12 S 0.05829 0.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.2549675 2 -0.0150151 9.3578785 3 -0.0000017 -0.0157440 9.3698195 4 0.0000000 -0.0000022 -0.0159149 9.3744271 5 0.0000000 0.0000000 -0.0000016 -0.0158253 9.3817987 6 0.0000000 0.0000000 0.0000000 -0.0000017 -0.0152258 7 0.2026619 0.0011042 0.0000000 0.0000000 0.0000000 8 0.0394783 0.1807130 0.0011248 -0.0000014 0.0000000 9 0.0000486 0.0449391 0.1770175 0.0011920 -0.0000001 10 0.0000000 0.0000612 0.0461841 0.1754004 0.0011133 11 0.0000000 0.0000000 0.0000034 0.0443445 0.1773986 12 0.0000000 0.0000000 0.0000000 -0.0000125 0.0367652 6 7 8 9 10 6 9.4138912 7 0.0000000 0.2638813 8 0.0000000 -0.0037914 0.2250970 9 0.0000000 -0.0000041 -0.0031101 0.2195211 10 0.0000000 0.0000000 0.0001724 -0.0040149 0.2224288 11 0.0012591 0.0000000 0.0000000 -0.0000002 -0.0030227 12 0.1882502 0.0000000 0.0000000 0.0000000 -0.0000006 11 12 11 0.2242740 12 -0.0022541 0.2414408 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.482140 -0.482140 0.000000 9.000000 2 F 9.553935 -0.553935 0.000000 9.000000 3 F 9.562487 -0.562487 0.000000 9.000000 4 F 9.563606 -0.563606 0.000000 9.000000 5 F 9.566023 -0.566023 0.000000 9.000000 6 F 9.588173 -0.588173 0.000000 9.000000 7 H 0.463852 0.536148 0.000000 1.000000 8 H 0.439683 0.560317 0.000000 1.000000 9 H 0.435589 0.564411 0.000000 1.000000 10 H 0.438322 0.561678 0.000000 1.000000 11 H 0.442003 0.557997 0.000000 1.000000 12 H 0.464189 0.535811 0.000000 1.000000 ------------------------------- 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 7 0.970 0.688 1 8 1.530 0.095 2 8 0.970 0.579 2 9 1.530 0.108 3 9 0.970 0.566 3 10 1.530 0.110 4 10 0.970 0.566 4 11 1.530 0.107 5 11 0.970 0.573 5 12 1.530 0.092 6 12 0.970 0.614 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.788 0.788 0.000 2 F 0.701 0.701 0.000 3 F 0.690 0.690 0.000 4 F 0.687 0.686 0.000 5 F 0.680 0.680 0.000 6 F 0.624 0.624 0.000 7 H 0.693 0.693 0.000 8 H 0.680 0.680 0.000 9 H 0.677 0.678 -0.001 10 H 0.682 0.681 0.001 11 H 0.685 0.685 0.000 12 H 0.707 0.707 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -16.146853 -0.578626 0.000000 16.157217 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 95.12% ---------------------------------------------- DIVIDE-AND-CONQUER MP2 PROGRAM M.KOBAYASHI REF. J.CHEM.PHYS.127, 074103(2007) ---------------------------------------------- ----------------------- DC-MP2 CONTROL OPTIONS ----------------------- ISTCOR = 1 DOMP1 = F ONLYOC = T WOCC = 1.000000 RMKORB = T HFFRM = F RBUFCR = 5.6692 BOHR ( 3.0000 ANGS) --- CONSTRUCTING SUBSYSTEMS FOR CORREL. --- SUBSYSTEM CONSTRUCTION OPTIONS ------------------------------ SUBTYP=MANUAL NSUBS = 6 BUFTYP=RADSUB BUFRAD= 5.6692 BOHR ( 3.0000 ANGS) === DONE. SUBSYSTEM INFORMATION IS PRINTED IN PUNCH === ** RECONSTRUCTING SUBSYSTEM ORBITALS ** ALPHA FERMI LEVEL: OLD = -0.1359261 NEW = -0.1380176 ---CALCULATING 1-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 10 NUMBER OF CORRELATED OCCUPIED ORBITALS = 8 NUMBER OF VIRTUAL ORBITALS = 12 NUMBER OF BASIS FUNCTIONS = 22 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.05E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 19354 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 35698 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... ISUB= 1 E2OC= -0.1324373E+00 E2VI= 0.0000000E+00 E2= -0.1324373E+00 SCSE2= -0.1294900E+00 1-TH SUBSYSTEM MP2 TOOK 0.05 SECONDS. ---CALCULATING 2-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 15 NUMBER OF CORRELATED OCCUPIED ORBITALS = 12 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.38E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 1 MBYTES DISK SPACE PER CORE= 1 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 54729 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 175283 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... ISUB= 2 E2OC= -0.1309979E+00 E2VI= 0.0000000E+00 E2= -0.1309979E+00 SCSE2= -0.1277526E+00 2-TH SUBSYSTEM MP2 TOOK 0.19 SECONDS. ---CALCULATING 3-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 15 NUMBER OF CORRELATED OCCUPIED ORBITALS = 12 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.29E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 1 MBYTES DISK SPACE PER CORE= 1 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 54729 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 175283 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 26TH SHELL LOOP... ISUB= 3 E2OC= -0.1309543E+00 E2VI= 0.0000000E+00 E2= -0.1309543E+00 SCSE2= -0.1276714E+00 3-TH SUBSYSTEM MP2 TOOK 0.18 SECONDS. ---CALCULATING 4-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 15 NUMBER OF CORRELATED OCCUPIED ORBITALS = 12 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.34E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 1 MBYTES DISK SPACE PER CORE= 1 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 54729 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 175283 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 26TH SHELL LOOP... ISUB= 4 E2OC= -0.1308916E+00 E2VI= 0.0000000E+00 E2= -0.1308916E+00 SCSE2= -0.1276092E+00 4-TH SUBSYSTEM MP2 TOOK 0.18 SECONDS. ---CALCULATING 5-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 15 NUMBER OF CORRELATED OCCUPIED ORBITALS = 12 NUMBER OF VIRTUAL ORBITALS = 18 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.91E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 1 MBYTES DISK SPACE PER CORE= 1 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 54729 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 175283 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 26TH SHELL LOOP... ISUB= 5 E2OC= -0.1306173E+00 E2VI= 0.0000000E+00 E2= -0.1306173E+00 SCSE2= -0.1273605E+00 5-TH SUBSYSTEM MP2 TOOK 0.18 SECONDS. ---CALCULATING 6-TH SUBSYSTEM MP2 ENERGY--- ----------------------------- ------------------------------------------- RHF-DC MP2 ENERGY CALCULATION PROGRAM WRITTEN BY M.KATOUDA AND K.ISHIMURA ----------------------------- ------------------------------------------- NUMBER OF OCCUPIED ORBITALS = 10 NUMBER OF CORRELATED OCCUPIED ORBITALS = 8 NUMBER OF VIRTUAL ORBITALS = 12 NUMBER OF BASIS FUNCTIONS = 22 NUMBER OF BASIS SHELLS = 30 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.02E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 19354 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 35698 BEGINNING MP2 INTEGRAL TRANSFORMATION... ISUB= 6 E2OC= -0.1285311E+00 E2VI= 0.0000000E+00 E2= -0.1285311E+00 SCSE2= -0.1256346E+00 6-TH SUBSYSTEM MP2 TOOK 0.06 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -599.9687803934 E(1)= 0.0 E(2)= -0.7844295691 E(MP2)= -600.7532099625 CORRELATION ENERGY CONTRIBUTION E2(OCC)= -0.7844295691 X 1.000000 (WOCC) E2(VIR)= 0.0000000000 X 0.000000 (WVIR) SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.5815867230 E(2T)= -0.2028428461 E(2ST)= -0.7655183497 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -600.7342987431 -------------------------------- SUBSYSTEM MP2 CORRELATION ENERGY -------------------------------- SUBSYSTEM MP2 ENERGY SCS-MP2 ENERGY 1 -0.1324373237 -0.1294900317 2 -0.1309979466 -0.1277525922 3 -0.1309543261 -0.1276713770 4 -0.1308915644 -0.1276092118 5 -0.1306173386 -0.1273605283 6 -0.1285310698 -0.1256346086 ** RECONSTRUCTING SUBSYSTEM ORBITALS ** ALPHA FERMI LEVEL: OLD = -0.1380176 NEW = -0.1359262 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.85 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 94.88% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:31:47 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 2.161 + 0.253 = 2.415 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 4267 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.dat -rw-r--r-- 1 nikita 1611 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F05 -rw-r--r-- 1 nikita 1766880 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F10 -rw-r--r-- 1 nikita 9696 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F250 -rw-r--r-- 1 nikita 96848 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F251 -rw-r--r-- 1 nikita 2120 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F252 -rw-r--r-- 1 nikita 49504 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F253 -rw-r--r-- 1 nikita 49504 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F254 -rw-r--r-- 1 nikita 96848 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F255 -rw-r--r-- 1 nikita 2120 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F256 -rw-r--r-- 1 nikita 0 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.F257 -rw-r--r-- 1 nikita 429 Jun 20 13:31 /mnt/disk2/nikita/scr/exam44.rst ls: No match. ls: No match. ls: No match. Thu Jun 20 13:31:50 EDT 2013 0.263u 0.132s 0:05.94 6.5% 0+0k 0+0io 0pf+0w