----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:48 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 192663816 480334984 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 exam28.inp to your run's scratch directory... cp tests/standard/exam28.inp /mnt/disk2/nikita/scr/exam28.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam28 -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 exam28 ****************************************************** * 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 13:28:48 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM28. Morokuma energy decomposition. INPUT CARD>! This run duplicates a result from Table 16 of INPUT CARD>! H.Umeyama, K.Morokuma, J.Am.Chem.Soc. 99,1316(1977) INPUT CARD>! INPUT CARD>! GAMESS literature INPUT CARD>! ES= -14.02 -14.0 INPUT CARD>! EX= 8.98 9.0 INPUT CARD>! PL= -1.12 -1.1 INPUT CARD>! CT= -2.37 -2.4 INPUT CARD>! MIX= -0.43 -0.4 INPUT CARD>! total -8.96 -9.0 INPUT CARD>! INPUT CARD>! Enter $LMOEDA instead of $MOROKM for an alternative INPUT CARD>! energy analysis, supporting many more calculations. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=eda coord=zmt $end INPUT CARD> $system timlim=1 $end INPUT CARD> $basis gbasis=n31 ngauss=4 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> INPUT CARD> $morokm iatm(1)=3 $end INPUT CARD> INPUT CARD>x$lmoeda matom(1)=3,4 mcharg(1)=0,0 mmult(1)=1,1 $end INPUT CARD>x$contrl nosym=1 $end INPUT CARD>xSsystem mwords=8 $end INPUT CARD> INPUT CARD> $data INPUT CARD>water-ammonia dimer...4-31G basis set INPUT CARD>Cs INPUT CARD> INPUT CARD>H INPUT CARD>O 1 rOH INPUT CARD>H 2 rOH 1 aHOH INPUT CARD>N 2 R 1 aHOH 3 0.0 INPUT CARD>H 4 rNH 3 aHNaxis 1 180.0 INPUT CARD>H 4 rNH 3 aHNaxis 5 +120.0 INPUT CARD>H 4 rNH 3 aHNaxis 5 -120.0 INPUT CARD> INPUT CARD>rOH=0.956 INPUT CARD>aHOH=105.2 INPUT CARD>rNH=1.0124 INPUT CARD>aHNaxis=112.1451 ! makes HNH=106.67 INPUT CARD>R=2.93 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 4 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- water-ammonia dimer...4-31G basis set THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS H O 1 0.9560000 H 2 0.9560000 1 105.2000 N 2 2.9300000 1 105.2000 3 0.0000 0 H 4 1.0124000 3 112.1451 1 180.0000 0 H 4 1.0124000 3 112.1451 5 120.0000 0 H 4 1.0124000 3 112.1451 5 -120.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 3.458 IYY= 79.278 IZZ= 80.077 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -3.3000840823 1.6236609267 0.0000000000 O 8.0 -2.7895803577 -0.1092874791 0.0000000000 H 1.0 -0.9834080097 -0.0710032835 0.0000000000 N 7.0 2.7460733865 0.0080479740 0.0000000000 H 1.0 3.5046352305 -1.7483004308 0.0000000000 H 1.0 3.4483071561 0.9091463010 1.5346222103 H 1.0 3.4483071561 0.9091463010 -1.5346222103 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 O 3 H 4 N 5 H 1 H 0.0000000 0.9560000 * 1.5189208 * 3.3117460 4.0187634 2 O 0.9560000 * 0.0000000 0.9560000 * 2.9300000 * 3.4418297 3 H 1.5189208 * 0.9560000 * 0.0000000 1.9740000 * 2.5354084 * 4 N 3.3117460 2.9300000 * 1.9740000 * 0.0000000 1.0124000 * 5 H 4.0187634 3.4418297 2.5354084 * 1.0124000 * 0.0000000 6 H 3.6817345 3.4418297 2.5354084 * 1.0124000 * 1.6241743 * 7 H 3.6817345 3.4418297 2.5354084 * 1.0124000 * 1.6241743 * 6 H 7 H 1 H 3.6817345 3.6817345 2 O 3.4418297 3.4418297 3 H 2.5354084 * 2.5354084 * 4 N 1.0124000 * 1.0124000 * 5 H 1.6241743 * 1.6241743 * 6 H 0.0000000 1.6241743 * 7 H 1.6241743 * 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) H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 O 3 S 5 883.2728600 0.017550627993 3 S 6 133.1292800 0.122829222950 3 S 7 29.9064079 0.434883583824 3 S 8 7.9786772 0.560010803774 4 L 9 16.1944466 -0.113401002915 0.068545274708 4 L 10 3.7800860 -0.177286465867 0.331225435037 4 L 11 1.0709836 1.150407929135 0.734607878083 5 L 12 0.2838798 1.000000000000 1.000000000000 H 6 S 13 18.7311370 0.033494604338 6 S 14 2.8253944 0.234726953484 6 S 15 0.6401217 0.813757326146 7 S 16 0.1612778 1.000000000000 N 8 S 17 671.2795030 0.017598251115 8 S 18 101.2016620 0.122846241104 8 S 19 22.6999659 0.433782141366 8 S 20 6.0406090 0.561418217474 9 L 21 12.3935997 -0.117489299136 0.064020344327 9 L 22 2.9223828 -0.213994016248 0.311202555132 9 L 23 0.8325281 1.174502111359 0.752748239319 10 L 24 0.2259642 1.000000000000 1.000000000000 H 11 S 25 18.7311370 0.033494604338 11 S 26 2.8253944 0.234726953484 11 S 27 0.6401217 0.813757326146 12 S 28 0.1612778 1.000000000000 H 15 S 29 18.7311370 0.033494604338 15 S 30 2.8253944 0.234726953484 15 S 31 0.6401217 0.813757326146 16 S 32 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 28 NUMBER OF ELECTRONS = 20 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10 NUMBER OF OCCUPIED ORBITALS (BETA ) = 10 TOTAL NUMBER OF ATOMS = 7 THE NUCLEAR REPULSION ENERGY IS 39.0032171771 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=MOROKUMA EXETYP=RUN MPLEVL= 0 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= 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 28 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= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 4 1 4 2 5 2 4 2 1 6 3 4 2 1 3 7 1 5 4 8 2 5 4 3 9 3 5 4 3 1 10 1 7 4 11 2 7 4 3 12 3 7 4 3 5 13 1 6 4 14 2 6 4 3 15 3 6 4 3 5 THE DETERMINANT OF THE G MATRIX IS 10**( -5) ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 22 A'' = 6 ..... 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% MOROKUMA ANALYSIS DOES NOT APPLY SYMMETRY OPERATION ---------------------- 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 89492 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 405 INTEGRALS, T= 0.00 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 232 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 960 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1534 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2281 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2803 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 6979 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 818 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 3791 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC = 7980 II,JST,KST,LST = 14 1 1 1 NREC = 2 INTLOC =13970 II,JST,KST,LST = 15 1 1 1 NREC = 3 INTLOC = 7040 II,JST,KST,LST = 16 1 1 1 NREC = 3 INTLOC =14675 SCHWARZ INEQUALITY TEST SKIPPED 1169 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 54722 4 INTEGRAL RECORDS WERE STORED ON DISK FILE 24. ...... END OF TWO-ELECTRON INTEGRALS ..... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 83.33% ---------------------- RUNNING FOR MONOMER 1 ---------------------- ******************** 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= 0.1 SECONDS, CPU UTILIZATION IS 71.43% ------------- 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 HCORE ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% SIFTING INTEGRALS FOR MONOMER 1 FROM FILE 24 2280 INTEGRALS IN 1 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8 -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.2049132945 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35875 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -69.1365606038 -69.1365606038 6.891822634 0.000000000 2 1 0 -70.6691649285 -1.5326043247 6.894689766 0.974040383 3 2 0 -73.4993516667 -2.8301867382 2.411055892 0.753584405 4 3 0 -74.6925883182 -1.1932366515 2.173309200 0.614887882 5 0 0 -75.4194239029 -0.7268355847 0.381391750 0.388916855 ---------------START SECOND ORDER SCF--------------- 6 1 0 -75.9006134747 -0.4811895718 0.114004566 0.056026405 7 2 0 -75.9069442857 -0.0063308109 0.037711295 0.010800015 8 3 0 -75.9076176608 -0.0006733752 0.001986387 0.003990069 9 4 0 -75.9076345863 -0.0000169254 0.002123354 0.000596837 10 5 0 -75.9076376247 -0.0000030384 0.000432139 0.000372740 11 6 0 -75.9076379938 -0.0000003691 0.000192101 0.000154719 12 7 0 -75.9076380862 -0.0000000924 0.000059630 0.000036675 13 8 0 -75.9076380960 -0.0000000098 0.000021681 0.000017989 14 9 0 -75.9076380975 -0.0000000015 0.000006426 0.000004559 15 10 0 -75.9076380976 -0.0000000001 0.000002794 0.000001620 ----------------- 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 -75.9076380976 AFTER 15 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ---------------------- RUNNING FOR MONOMER 2 ---------------------- ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 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 HCORE ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% SIFTING INTEGRALS FOR MONOMER 2 FROM FILE 24 5972 INTEGRALS IN 1 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8 -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 11.9540515038 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 50 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35937 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -49.0667873682 -49.0667873682 10.309402895 0.000000000 2 1 0 -51.9633215250 -2.8965341568 10.012456603 0.718624773 3 2 0 -53.9683326647 -2.0050111397 1.715878611 0.667635390 4 3 0 -55.3070719993 -1.3387393345 1.496702132 0.331295247 5 0 0 -55.8281074631 -0.5210354638 0.275694801 0.270992281 ---------------START SECOND ORDER SCF--------------- 6 1 0 -56.0990062774 -0.2708988143 0.045573539 0.022924988 7 2 0 -56.1015132624 -0.0025069850 0.023874472 0.013798358 8 3 0 -56.1022957890 -0.0007825266 0.016576176 0.004354060 9 4 0 -56.1024176046 -0.0001218157 0.003511134 0.000732042 10 5 0 -56.1024239098 -0.0000063052 0.000172625 0.000133510 11 6 0 -56.1024240534 -0.0000001436 0.000099073 0.000018578 12 7 0 -56.1024240580 -0.0000000047 0.000021339 0.000008882 13 8 0 -56.1024240582 -0.0000000002 0.000003707 0.000002009 14 9 0 -56.1024240583 0.0000000000 0.000000884 0.000000202 ----------------- 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 -56.1024240583 AFTER 14 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 36.84% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 36.84% --------------------- RUNNING FOR E3 AND E4 --------------------- -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0180907108 -132.0180907108 0.037461068 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0237214037 -0.0056306929 0.012585510 0.007925328 3 2 0 -132.0242454657 -0.0005240620 0.008947834 0.003388639 4 3 0 -132.0243402476 -0.0000947819 0.001184435 0.000841859 5 4 0 -132.0243434348 -0.0000031872 0.000348574 0.000351325 6 5 0 -132.0243439405 -0.0000005057 0.000099759 0.000037260 7 6 0 -132.0243439513 -0.0000000107 0.000019562 0.000006986 8 7 0 -132.0243439518 -0.0000000006 0.000003032 0.000002150 9 8 0 -132.0243439519 0.0000000000 0.000002165 0.000000771 ----------------- 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 -132.0243439519 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 36.00% --------------------------------- RUNNING FOR E6 (SPLIT), IMOL = 1 --------------------------------- -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0498698055 -132.0498698055 0.015472588 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0503566039 -0.0004867984 0.001883645 0.001567573 3 2 0 -132.0503633358 -0.0000067319 0.000272442 0.000197256 4 3 0 -132.0503634507 -0.0000001148 0.000007521 0.000002609 5 4 0 -132.0503634508 -0.0000000001 0.000001554 0.000000461 6 5 0 -132.0503634508 0.0000000000 0.000000027 0.000000026 ----------------- 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 -132.0503634508 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 34.48% --------------------------------- RUNNING FOR E6 (SPLIT), IMOL = 2 --------------------------------- -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0498698055 -132.0498698055 0.042795426 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0530250516 -0.0031552460 0.011185185 0.004852581 3 2 0 -132.0531502123 -0.0001251607 0.003567016 0.000932160 4 3 0 -132.0531562035 -0.0000059912 0.000144165 0.000061823 5 4 0 -132.0531562210 -0.0000000175 0.000029930 0.000014048 6 5 0 -132.0531562217 -0.0000000007 0.000000081 0.000000085 7 6 0 -132.0531562217 0.0000000000 0.000000000 0.000000000 ----------------- 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 -132.0531562217 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 39.39% ******************** 1 ELECTRON INTEGRALS FOR SA(1)SB(2) = 0 ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 39.39% SIFTING INTEGRALS FROM FILE 24 16831 INTEGRALS IN 2 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8 --------------------- RUNNING FOR E1 AND E2 --------------------- -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0323984259 -132.0323984259 0.019390579 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0339471706 -0.0015487447 0.008666502 0.004804935 3 2 0 -132.0341430276 -0.0001958570 0.006129917 0.001529793 4 3 0 -132.0341817610 -0.0000387334 0.000779506 0.000787515 5 4 0 -132.0341841965 -0.0000024355 0.000149608 0.000166818 6 5 0 -132.0341842834 -0.0000000869 0.000059289 0.000023355 7 6 0 -132.0341842890 -0.0000000056 0.000017563 0.000007104 8 7 0 -132.0341842897 -0.0000000007 0.000004223 0.000003032 9 8 0 -132.0341842897 0.0000000000 0.000000849 0.000000525 ----------------- 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 -132.0341842897 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 35.90% --------------------------------- RUNNING FOR E2 (SPLIT), IMOL = 1 --------------------------------- ******************** 1 ELECTRON INTEGRALS FOR SA(1)SB(2) = 0 ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 35.90% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0323984259 -132.0323984259 0.020804664 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0333697037 -0.0009712778 0.006780052 0.003061345 3 2 0 -132.0334512990 -0.0000815954 0.004568094 0.001003598 4 3 0 -132.0334658574 -0.0000145584 0.000554889 0.000412180 5 4 0 -132.0334668411 -0.0000009836 0.000066205 0.000071978 6 5 0 -132.0334668620 -0.0000000209 0.000045416 0.000018076 7 6 0 -132.0334668641 -0.0000000022 0.000005374 0.000002390 8 7 0 -132.0334668642 -0.0000000001 0.000002269 0.000000769 ----------------- 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 -132.0334668642 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 34.88% --------------------------------- RUNNING FOR E2 (SPLIT), IMOL = 2 --------------------------------- ******************** 1 ELECTRON INTEGRALS FOR SA(1)SB(2) = 0 ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 34.88% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 39.0032171771 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 36600 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -132.0323984259 -132.0323984259 0.013704534 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -132.0329129682 -0.0005145423 0.006030151 0.004399389 3 2 0 -132.0329732163 -0.0000602481 0.003520888 0.001013365 4 3 0 -132.0329823566 -0.0000091403 0.000489448 0.000286751 5 4 0 -132.0329828356 -0.0000004790 0.000129512 0.000104375 6 5 0 -132.0329828576 -0.0000000220 0.000058040 0.000015585 7 6 0 -132.0329828591 -0.0000000015 0.000031120 0.000005289 8 7 0 -132.0329828593 -0.0000000002 0.000001111 0.000000868 9 8 0 -132.0329828593 0.0000000000 0.000000202 0.000000159 ----------------- 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 -132.0329828593 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 34.04% ------------------------------------ RESULTS OF KITAURA-MOROKUMA ANALYSIS ------------------------------------ HARTREE KCAL/MOLE ELECTROSTATIC ENERGY ES= -0.022336 -14.02 EXCHANGE REPULSION ENERGY EX= 0.014308 8.98 POLARIZATION ENERGY PL= -0.001786 -1.12 CHARGE TRANSFER ENERGY CT= -0.003780 -2.37 HIGH ORDER COUPLING ENERGY MIX= -0.000687 -0.43 TOTAL INTERACTION ENERGY, DELTA-E= -0.014282 -8.96 DECOMPOSITION OF CT CHARGE TRANSFER ENERGY, MON= 1 CT= -0.000494 -0.31 CHARGE TRANSFER ENERGY, MON= 2 CT= -0.003286 -2.06 DECOMPOSITION OF PL EPL, MON= 1 PL= -0.001068 -0.67 EPL, MON= 2 PL= -0.000584 -0.37 HIGH ORDER COUPLING FOR PL, PMIX= -0.000133 -0.08 ... END OF MOROKUMA DECOMPOSITION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 33.33% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:48 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.130 + 0.36 = 0.167 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 85964 Jun 20 13:28 /mnt/disk2/nikita/scr/exam28.dat -rw-r--r-- 1 nikita 1000 Jun 20 13:28 /mnt/disk2/nikita/scr/exam28.F05 -rw-r--r-- 1 nikita 360032 Jun 20 13:28 /mnt/disk2/nikita/scr/exam28.F08 -rw-r--r-- 1 nikita 1799600 Jun 20 13:28 /mnt/disk2/nikita/scr/exam28.F10 -rw-r--r-- 1 nikita 720064 Jun 20 13:28 /mnt/disk2/nikita/scr/exam28.F24 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:51 EDT 2013 0.264u 0.150s 0:03.89 10.5% 0+0k 0+0io 0pf+0w