----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Feb 24 16:17:15 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 17338620 60425012 22% / cp HBr_minimal_DZV.inp /Users/Shared/HBr_minimal_DZV.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HBr_minimal_DZV.efp setenv IRCDATA /Users/Shared/DATIRC/HBr_minimal_DZV.irc setenv INPUT /Users/Shared/HBr_minimal_DZV.F05 setenv PUNCH /Users/Shared/DATIRC/HBr_minimal_DZV.dat setenv AOINTS /Users/Shared/HBr_minimal_DZV.F08 setenv MOINTS /Users/Shared/HBr_minimal_DZV.F09 setenv DICTNRY /Users/Shared/HBr_minimal_DZV.F10 setenv DRTFILE /Users/Shared/HBr_minimal_DZV.F11 setenv CIVECTR /Users/Shared/HBr_minimal_DZV.F12 setenv CASINTS /Users/Shared/HBr_minimal_DZV.F13 setenv CIINTS /Users/Shared/HBr_minimal_DZV.F14 setenv WORK15 /Users/Shared/HBr_minimal_DZV.F15 setenv WORK16 /Users/Shared/HBr_minimal_DZV.F16 setenv CSFSAVE /Users/Shared/HBr_minimal_DZV.F17 setenv FOCKDER /Users/Shared/HBr_minimal_DZV.F18 setenv WORK19 /Users/Shared/HBr_minimal_DZV.F19 setenv DASORT /Users/Shared/HBr_minimal_DZV.F20 setenv DFTINTS /Users/Shared/HBr_minimal_DZV.F21 setenv DFTGRID /Users/Shared/HBr_minimal_DZV.F22 setenv JKFILE /Users/Shared/HBr_minimal_DZV.F23 setenv ORDINT /Users/Shared/HBr_minimal_DZV.F24 setenv EFPIND /Users/Shared/HBr_minimal_DZV.F25 setenv PCMDATA /Users/Shared/HBr_minimal_DZV.F26 setenv PCMINTS /Users/Shared/HBr_minimal_DZV.F27 setenv SVPWRK1 /Users/Shared/HBr_minimal_DZV.F26 setenv SVPWRK2 /Users/Shared/HBr_minimal_DZV.F27 setenv MLTPL /Users/Shared/HBr_minimal_DZV.F28 setenv MLTPLT /Users/Shared/HBr_minimal_DZV.F29 setenv DAFL30 /Users/Shared/HBr_minimal_DZV.F30 setenv SOINTX /Users/Shared/HBr_minimal_DZV.F31 setenv SOINTY /Users/Shared/HBr_minimal_DZV.F32 setenv SOINTZ /Users/Shared/HBr_minimal_DZV.F33 setenv SORESC /Users/Shared/HBr_minimal_DZV.F34 setenv SIMEN /Users/Shared/DATIRC/HBr_minimal_DZV.simen setenv SIMCOR /Users/Shared/DATIRC/HBr_minimal_DZV.simcor setenv GCILIST /Users/Shared/HBr_minimal_DZV.F37 setenv HESSIAN /Users/Shared/HBr_minimal_DZV.F38 setenv SOCCDAT /Users/Shared/HBr_minimal_DZV.F40 setenv AABB41 /Users/Shared/HBr_minimal_DZV.F41 setenv BBAA42 /Users/Shared/HBr_minimal_DZV.F42 setenv BBBB43 /Users/Shared/HBr_minimal_DZV.F43 setenv MCQD50 /Users/Shared/HBr_minimal_DZV.F50 setenv MCQD51 /Users/Shared/HBr_minimal_DZV.F51 setenv MCQD52 /Users/Shared/HBr_minimal_DZV.F52 setenv MCQD53 /Users/Shared/HBr_minimal_DZV.F53 setenv MCQD54 /Users/Shared/HBr_minimal_DZV.F54 setenv MCQD55 /Users/Shared/HBr_minimal_DZV.F55 setenv MCQD56 /Users/Shared/HBr_minimal_DZV.F56 setenv MCQD57 /Users/Shared/HBr_minimal_DZV.F57 setenv MCQD58 /Users/Shared/HBr_minimal_DZV.F58 setenv MCQD59 /Users/Shared/HBr_minimal_DZV.F59 setenv MCQD60 /Users/Shared/HBr_minimal_DZV.F60 setenv MCQD61 /Users/Shared/HBr_minimal_DZV.F61 setenv MCQD62 /Users/Shared/HBr_minimal_DZV.F62 setenv MCQD63 /Users/Shared/HBr_minimal_DZV.F63 setenv MCQD64 /Users/Shared/HBr_minimal_DZV.F64 setenv NMRINT1 /Users/Shared/HBr_minimal_DZV.F61 setenv NMRINT2 /Users/Shared/HBr_minimal_DZV.F62 setenv NMRINT3 /Users/Shared/HBr_minimal_DZV.F63 setenv NMRINT4 /Users/Shared/HBr_minimal_DZV.F64 setenv NMRINT5 /Users/Shared/HBr_minimal_DZV.F65 setenv NMRINT6 /Users/Shared/HBr_minimal_DZV.F66 setenv DCPHFH2 /Users/Shared/HBr_minimal_DZV.F67 setenv DCPHF21 /Users/Shared/HBr_minimal_DZV.F68 setenv ELNUINT /Users/Shared/HBr_minimal_DZV.F67 setenv NUNUINT /Users/Shared/HBr_minimal_DZV.F68 setenv GVVPT /Users/Shared/HBr_minimal_DZV.F69 setenv NUMOIN /Users/Shared/HBr_minimal_DZV.F69 setenv NUMOCAS /Users/Shared/HBr_minimal_DZV.F70 setenv NUELMO /Users/Shared/HBr_minimal_DZV.F71 setenv NUELCAS /Users/Shared/HBr_minimal_DZV.F72 setenv GMCREF /Users/Shared/HBr_minimal_DZV.F70 setenv GMCO2R /Users/Shared/HBr_minimal_DZV.F71 setenv GMCROC /Users/Shared/HBr_minimal_DZV.F72 setenv GMCOOC /Users/Shared/HBr_minimal_DZV.F73 setenv GMCCC0 /Users/Shared/HBr_minimal_DZV.F74 setenv GMCHMA /Users/Shared/HBr_minimal_DZV.F75 setenv GMCEI1 /Users/Shared/HBr_minimal_DZV.F76 setenv GMCEI2 /Users/Shared/HBr_minimal_DZV.F77 setenv GMCEOB /Users/Shared/HBr_minimal_DZV.F78 setenv GMCEDT /Users/Shared/HBr_minimal_DZV.F79 setenv GMCERF /Users/Shared/HBr_minimal_DZV.F80 setenv GMCHCR /Users/Shared/HBr_minimal_DZV.F81 setenv GMCGJK /Users/Shared/HBr_minimal_DZV.F82 setenv GMCGAI /Users/Shared/HBr_minimal_DZV.F83 setenv GMCGEO /Users/Shared/HBr_minimal_DZV.F84 setenv GMCTE1 /Users/Shared/HBr_minimal_DZV.F85 setenv GMCTE2 /Users/Shared/HBr_minimal_DZV.F86 setenv GMCHEF /Users/Shared/HBr_minimal_DZV.F87 setenv GMCMOL /Users/Shared/HBr_minimal_DZV.F88 setenv GMCMOS /Users/Shared/HBr_minimal_DZV.F89 setenv GMCWGT /Users/Shared/HBr_minimal_DZV.F90 setenv GMCRM2 /Users/Shared/HBr_minimal_DZV.F91 setenv GMCRM1 /Users/Shared/HBr_minimal_DZV.F92 setenv GMCR00 /Users/Shared/HBr_minimal_DZV.F93 setenv GMCRP1 /Users/Shared/HBr_minimal_DZV.F94 setenv GMCRP2 /Users/Shared/HBr_minimal_DZV.F95 setenv GMCVEF /Users/Shared/HBr_minimal_DZV.F96 setenv GMCDIN /Users/Shared/HBr_minimal_DZV.F97 setenv GMC2SZ /Users/Shared/HBr_minimal_DZV.F98 setenv GMCCCS /Users/Shared/HBr_minimal_DZV.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HBr_minimal_DZV -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HBr_minimal_DZV ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, 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. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, 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 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 EXECUTION OF GAMESS BEGUN Wed Feb 24 16:17:15 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 $END INPUT CARD> $DATA INPUT CARD>HBr INPUT CARD>C1 INPUT CARD>H 1.0 -1.42311 0.00000 0.00000 INPUT CARD>Br 35.0 -0.00007 0.00000 0.00000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- HBr THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -2.6892879504 .0000000000 .0000000000 BR 35.0 -.0001322808 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4230400 * 2 BR 1.4230400 * .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 19.2384000 .032827991019 1 S 2 2.8987200 .231203936751 1 S 3 .6534720 .817225776436 2 S 4 .1630642 1.000000000000 BR 3 S 5 574300.0000000 .000210682753 3 S 6 89070.0000000 .001612717209 3 S 7 20210.0000000 .008360109593 3 S 8 5736.0000000 .034027558820 3 S 9 1899.0000000 .108515000624 3 S 10 698.7000000 .267396944367 3 S 11 277.8000000 .429567221462 3 S 12 115.2000000 .286993116960 4 S 13 35.9700000 .277772914382 4 S 14 15.5000000 .747057636025 5 S 15 4.7710000 1.000000000000 6 S 16 2.0770000 1.000000000000 7 S 17 .4211000 1.000000000000 8 S 18 .1610000 1.000000000000 9 P 19 4406.0000000 .001395526229 9 P 20 1042.0000000 .012374828328 9 P 21 332.1000000 .061017524128 9 P 22 121.9000000 .226775546561 9 P 23 49.2400000 .405975874525 9 P 24 21.1600000 .450692322262 10 P 25 8.8360000 .292018584918 10 P 26 3.8290000 .530220861711 10 P 27 1.6430000 .275287404479 11 P 28 .4650000 1.000000000000 12 P 29 .1427000 1.000000000000 13 D 30 108.4000000 .021587937136 13 D 31 30.7100000 .134176036024 13 D 32 10.6600000 .367870646615 13 D 33 3.8510000 .491895206230 13 D 34 1.3170000 .268321978739 TOTAL NUMBER OF BASIS SET SHELLS = 13 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 26 NUMBER OF ELECTRONS = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 13.0152376064 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 26 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 26 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4231100000 .0000000000 .0000000000 BR 35.0 -.0000700000 .0000000000 .0000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 8288 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 14 CORE ORBITALS). 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 = .10 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 8.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 13.0152376064 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 144 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 51250 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 351 INTEGRALS, T= .02 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -2569.8668513191 -2569.8668513191 2.535216950 .000000000 12744 0 ---------------START SECOND ORDER SCF--------------- 2 1 0 -2570.3292892879 -.4624379688 .073111227 .023639286 12744 0 3 2 0 -2570.3315824404 -.0022931525 .011944905 .006461980 12744 0 4 3 0 -2570.3317090750 -.0001266345 .001584150 .000598224 12744 0 5 4 0 -2570.3317102228 -.0000011479 .000239402 .000083365 12744 0 6 5 0 -2570.3317102674 -.0000000445 .000057358 .000017971 12736 4 7 6 0 -2570.3317102691 -.0000000017 .000004246 .000001840 12722 12 8 7 0 -2570.3317102691 .0000000000 .000001204 .000000402 12644 53 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.4 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2570.3317102691 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -489.9670 -64.4045 -58.5669 -58.5649 -58.5649 A A A A A 1 H 1 S 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-.003020 10 BR 2 Y .057968 .109878 .000000 .000000 .000000 11 BR 2 Z .109878 -.057968 .000000 .000000 .000000 12 BR 2 X .000000 .000000 .011372 .211554 .010489 13 BR 2 Y -.187351 -.355122 .000000 .000000 .000000 14 BR 2 Z -.355122 .187351 .000000 .000000 .000000 15 BR 2 X .000000 .000000 -.127879 -.619874 -.049602 16 BR 2 Y .623023 1.180933 .000000 .000000 .000000 17 BR 2 Z 1.180933 -.623023 .000000 .000000 .000000 18 BR 2 X .000000 .000000 .559728 .898774 .187658 19 BR 2 Y -.582545 -1.104207 .000000 .000000 .000000 20 BR 2 Z -1.104207 .582545 .000000 .000000 .000000 21 BR 2 XX .000000 .000000 -.076200 .033697 -2.434131 22 BR 2 YY .000000 .000000 -.042038 .024890 -2.430573 23 BR 2 ZZ .000000 .000000 -.042038 .024890 -2.430573 24 BR 2 XY .000566 .001073 .000000 .000000 .000000 25 BR 2 XZ .001073 -.000566 .000000 .000000 .000000 26 BR 2 YZ .000000 .000000 .000000 .000000 .000000 26 40.7370 A 1 H 1 S -.125569 2 H 1 S .407837 3 BR 2 S -.698762 4 BR 2 S -1.682004 5 BR 2 S 4.880892 6 BR 2 S 15.513302 7 BR 2 S 5.831911 8 BR 2 S -1.958978 9 BR 2 X -.004301 10 BR 2 Y .000000 11 BR 2 Z .000000 12 BR 2 X .014728 13 BR 2 Y .000000 14 BR 2 Z .000000 15 BR 2 X -.064115 16 BR 2 Y .000000 17 BR 2 Z .000000 18 BR 2 X .239806 19 BR 2 Y .000000 20 BR 2 Z .000000 21 BR 2 XX -9.962864 22 BR 2 YY -9.957529 23 BR 2 ZZ -9.957529 24 BR 2 XY .000000 25 BR 2 XZ .000000 26 BR 2 YZ .000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 1.42 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 19.88% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3605.4205823069 TWO ELECTRON ENERGY = 1022.0736344314 NUCLEAR REPULSION ENERGY = 13.0152376064 ------------------ TOTAL ENERGY = -2570.3317102691 ELECTRON-ELECTRON POTENTIAL ENERGY = 1022.0736344314 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6168.8957228655 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.0152376064 ------------------ TOTAL POTENTIAL ENERGY = -5133.8068508277 TOTAL KINETIC ENERGY = 2563.4751405586 VIRIAL RATIO (V/T) = 2.0026747167 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1561.2733095857 BARE H ENERGY= -3605.4205823069 ELECTRONIC ENERGY = -2583.3469459463 KINETIC ENERGY= 2563.4751405586 N-N REPULSION= 13.0152376064 TOTAL ENERGY= -2570.3317083399 SIGMA PART(1+2)= -1877.2516550094 (K,V1,2)= 1894.1392264902 -4366.0199734752 594.6290919756 PI PART(1+2)= -706.0952909369 (K,V1,2)= 669.3359140684 -1802.8757493903 427.4445443850 SIGMA SKELETON, ERROR= -1864.2364174030 .0000000000 MIXED PART=-2.58339E-18 0.00000E+00 0.00000E+00-2.58339E-18 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -.000009 -.000603 -.000027 .000000 .000000 2 2.000009 2.000603 2.000027 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .005342 .000173 .000000 .000000 .001316 2 1.994658 1.999827 2.000000 2.000000 1.998684 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000000 .000000 .000000 .000000 .188700 2 2.000000 2.000000 2.000000 2.000000 1.811300 16 17 18 2.000000 2.000000 2.000000 1 .687152 .000000 .000000 2 1.312848 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S .47865 .45588 2 H 1 S .40339 .45599 3 BR 2 S 2.00049 1.99654 4 BR 2 S 2.09745 1.89366 5 BR 2 S .81680 .61857 6 BR 2 S 1.80683 .68312 7 BR 2 S 1.09375 .83533 8 BR 2 S 1.01081 1.01451 9 BR 2 X 1.99682 1.99549 10 BR 2 Y 1.99760 1.99685 11 BR 2 Z 1.99760 1.99685 12 BR 2 X 1.99410 1.94304 13 BR 2 Y 1.99674 1.96353 14 BR 2 Z 1.99674 1.96353 15 BR 2 X .73166 .68306 16 BR 2 Y 1.02852 1.02261 17 BR 2 Z 1.02852 1.02261 18 BR 2 X .43298 .59926 19 BR 2 Y .97715 1.01701 20 BR 2 Z .97715 1.01701 21 BR 2 XX 1.04478 1.60963 22 BR 2 YY 1.04574 1.60796 23 BR 2 ZZ 1.04574 1.60796 24 BR 2 XY 2.00000 2.00000 25 BR 2 XZ 2.00000 2.00000 26 BR 2 YZ 2.00000 2.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 .6477037 2 .2343401 34.8836161 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H .882044 .117956 .911866 .088134 2 BR 35.117956 -.117956 35.088134 -.088134 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.423 .954 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H .954 .954 .000 2 BR .954 .954 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -.034041 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) -1.500531 .000000 .000000 1.500531 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 20.50% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 20.75% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 77900 WORDS. USING 989767 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1969 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .25 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 19.10% NSERCH= 0 ENERGY= -2570.3317103 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -.0031077 .0000000 .0000000 2 BR 35.0 .0031077 .0000000 .0000000 MAXIMUM GRADIENT = .0031077 RMS GRADIENT = .0017942 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .005904 RADIUS OF STEP TAKEN= .00590 CURRENT TRUST RADIUS= .30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4209006596 .0000000000 .0000000000 BR 35.0 -.0022793404 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4186213 * 2 BR 1.4186213 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 19.20% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 1.9 ( .0 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 19.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -2570.3317231432 -2570.3317231432 .001292317 .002415118 12744 0 2 1 0 -2570.3317271887 -.0000040455 .000406986 .000177780 12744 0 3 2 0 -2570.3317273398 -.0000001511 .000058038 .000037712 12740 2 4 3 0 -2570.3317273428 -.0000000031 .000010448 .000005358 12724 12 5 4 0 -2570.3317273431 -.0000000003 .000001357 .000000482 12691 30 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .9 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2570.3317273431 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .89 TOTAL CPU TIME = 2.8 ( .0 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 23.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 2.8 ( .0 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 23.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .25 TOTAL CPU TIME = 3.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 19.25% NSERCH= 1 ENERGY= -2570.3317273 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -.0009732 .0000000 .0000000 2 BR 35.0 .0009732 .0000000 .0000000 MAXIMUM GRADIENT = .0009732 RMS GRADIENT = .0005618 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000170740 PREDICTED ENERGY CHANGE WAS -.0000129746 RATIO= 1.316 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .002692 RADIUS OF STEP TAKEN= .00269 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4198933931 .0000000000 .0000000000 BR 35.0 -.0032866069 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4166068 * 2 BR 1.4166068 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 3.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 19.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .00 TOTAL CPU TIME = 3.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 19.31% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -2570.3317282882 -2570.3317282882 .000592104 .001105524 12744 0 2 1 0 -2570.3317291336 -.0000008454 .000186185 .000079789 12744 0 3 2 0 -2570.3317291651 -.0000000315 .000026508 .000017184 12737 3 4 3 0 -2570.3317291659 -.0000000009 .000004786 .000002449 12707 21 5 4 0 -2570.3317291662 -.0000000003 .000000625 .000000222 12662 48 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .8 SECONDS ( .2 SEC/ITER) FOCK TIME ON FIRST ITERATION= .2, LAST ITERATION= .2 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -2570.3317291662 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .88 TOTAL CPU TIME = 4.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 22.06% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 4.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 18.0 SECONDS, CPU UTILIZATION IS 22.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .25 TOTAL CPU TIME = 4.2 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 21.20% NSERCH= 2 ENERGY= -2570.3317292 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 .0000174 .0000000 .0000000 2 BR 35.0 -.0000174 .0000000 .0000000 MAXIMUM GRADIENT = .0000174 RMS GRADIENT = .0000100 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -1.4198933931 .0000000000 .0000000000 BR 35.0 -.0032866069 .0000000000 .0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 BR 1 H .0000000 1.4166068 * 2 BR 1.4166068 * .0000000 * ... 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.000000 .000000 .000000 25 BR 2 XZ -.001034 .000655 .000000 .000000 .000000 26 BR 2 YZ .000000 .000000 .000000 .000000 .000000 26 40.7512 A 1 H 1 S -.128000 2 H 1 S .412463 3 BR 2 S -.698880 4 BR 2 S -1.682827 5 BR 2 S 4.883461 6 BR 2 S 15.515715 7 BR 2 S 5.835249 8 BR 2 S -1.963524 9 BR 2 X -.004365 10 BR 2 Y .000000 11 BR 2 Z .000000 12 BR 2 X .014947 13 BR 2 Y .000000 14 BR 2 Z .000000 15 BR 2 X -.064782 16 BR 2 Y .000000 17 BR 2 Z .000000 18 BR 2 X .241963 19 BR 2 Y .000000 20 BR 2 Z .000000 21 BR 2 XX -9.965389 22 BR 2 YY -9.960153 23 BR 2 ZZ -9.960153 24 BR 2 XY .000000 25 BR 2 XZ .000000 26 BR 2 YZ .000000 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3605.5389696698 TWO ELECTRON ENERGY = 1022.1328970059 NUCLEAR REPULSION ENERGY = 13.0743434977 ------------------ TOTAL ENERGY = -2570.3317291662 ELECTRON-ELECTRON POTENTIAL ENERGY = 1022.1328970059 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6169.0216755652 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 13.0743434977 ------------------ TOTAL POTENTIAL ENERGY = -5133.8144350616 TOTAL KINETIC ENERGY = 2563.4827058954 VIRIAL RATIO (V/T) = 2.0026717650 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -1561.2731782295 BARE H ENERGY= -3605.5389696698 ELECTRONIC ENERGY = -2583.4060739496 KINETIC ENERGY= 2563.4827058954 N-N REPULSION= 13.0743434977 TOTAL ENERGY= -2570.3317304519 SIGMA PART(1+2)= -1877.2994256195 (K,V1,2)= 1894.1468350080 -4366.1214825881 594.6752219606 PI PART(1+2)= -706.1066483302 (K,V1,2)= 669.3358708874 -1802.9001929771 427.4576737596 SIGMA SKELETON, ERROR= -1864.2250821218 .0000000000 MIXED PART=-2.19770E-20 0.00000E+00 0.00000E+00-2.19770E-20 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -.000009 -.000616 -.000027 .000000 .000000 2 2.000009 2.000616 2.000027 2.000000 2.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .005449 .000174 .000000 .000000 .001354 2 1.994551 1.999826 2.000000 2.000000 1.998646 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000000 .000000 .000000 .000000 .192037 2 2.000000 2.000000 2.000000 2.000000 1.807963 16 17 18 2.000000 2.000000 2.000000 1 .684588 .000000 .000000 2 1.315412 2.000000 2.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S .48201 .45885 2 H 1 S .40094 .45423 3 BR 2 S 2.00049 1.99654 4 BR 2 S 2.09749 1.89366 5 BR 2 S .81676 .61853 6 BR 2 S 1.80685 .68310 7 BR 2 S 1.09379 .83485 8 BR 2 S 1.01044 1.01320 9 BR 2 X 1.99682 1.99550 10 BR 2 Y 1.99760 1.99685 11 BR 2 Z 1.99760 1.99685 12 BR 2 X 1.99412 1.94317 13 BR 2 Y 1.99674 1.96353 14 BR 2 Z 1.99674 1.96353 15 BR 2 X .73417 .68493 16 BR 2 Y 1.02854 1.02262 17 BR 2 Z 1.02854 1.02262 18 BR 2 X .43000 .59792 19 BR 2 Y .97713 1.01700 20 BR 2 Z .97713 1.01700 21 BR 2 XX 1.04472 1.60962 22 BR 2 YY 1.04570 1.60795 23 BR 2 ZZ 1.04570 1.60795 24 BR 2 XY 2.00000 2.00000 25 BR 2 XZ 2.00000 2.00000 26 BR 2 YZ 2.00000 2.00000 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 .6491783 2 .2337718 34.8832781 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H .882950 .117050 .913078 .086922 2 BR 35.117050 -.117050 35.086922 -.086922 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.417 .953 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H .953 .953 .000 2 BR .953 .953 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -.039966 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) -1.501785 .000000 .000000 1.501785 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = 4.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 21.50% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2570.3317291662 1.737198359E-05 0.000000000E+00 0.000000000E+00-1.737198627E-05 0.000000000E+00 0.000000000E+00 -1.501785219E+00-2.803211164E-11 3.348516350E-11 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .00 TOTAL CPU TIME = 4.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 21.50% 989791 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 24 16:17:35 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.107567 + 0.203860 = 4.311427 1: 0.002586 + 0.006766 = 0.009352 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Feb 24 16:17:38 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 373 Feb 24 16:17 /Users/Shared/HBr_minimal_DZV.F05 -rw-r--r-- 1 student wheel 1145200 Feb 24 16:17 /Users/Shared/HBr_minimal_DZV.F10 0.101u 0.166s 0:23.18 1.1% 0+0k 0+2io 0pf+0w