----- GAMESS execution script ----- This job is running on host ChemLab03.local under operating system Darwin at Wed Feb 23 17:51:32 CST 2011 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s2 155954992 14785520 140913472 9% / cp ../../Users/students/gamessqd/O3_631G_2_28.inp .//../../Users/students/gamessqd/O3_631G_2_28.F05 unset echo setenv ERICFMT .//ericfmt.dat setenv MCPPATH .//mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP .//../../Users/students/gamessqd/O3_631G_2_28.efp setenv GAMMA .//../../Users/students/gamessqd/O3_631G_2_28.gamma setenv TRAJECT .//../../Users/students/gamessqd/O3_631G_2_28.trj setenv RESTART .//../../Users/students/gamessqd/O3_631G_2_28.rst setenv INPUT .//../../Users/students/gamessqd/O3_631G_2_28.F05 setenv PUNCH .//../../Users/students/gamessqd/O3_631G_2_28.dat setenv AOINTS .//../../Users/students/gamessqd/O3_631G_2_28.F08 setenv MOINTS .//../../Users/students/gamessqd/O3_631G_2_28.F09 setenv DICTNRY .//../../Users/students/gamessqd/O3_631G_2_28.F10 setenv DRTFILE .//../../Users/students/gamessqd/O3_631G_2_28.F11 setenv CIVECTR .//../../Users/students/gamessqd/O3_631G_2_28.F12 setenv CASINTS .//../../Users/students/gamessqd/O3_631G_2_28.F13 setenv CIINTS .//../../Users/students/gamessqd/O3_631G_2_28.F14 setenv WORK15 .//../../Users/students/gamessqd/O3_631G_2_28.F15 setenv WORK16 .//../../Users/students/gamessqd/O3_631G_2_28.F16 setenv CSFSAVE .//../../Users/students/gamessqd/O3_631G_2_28.F17 setenv FOCKDER .//../../Users/students/gamessqd/O3_631G_2_28.F18 setenv WORK19 .//../../Users/students/gamessqd/O3_631G_2_28.F19 setenv DASORT .//../../Users/students/gamessqd/O3_631G_2_28.F20 setenv DFTINTS .//../../Users/students/gamessqd/O3_631G_2_28.F21 setenv DFTGRID .//../../Users/students/gamessqd/O3_631G_2_28.F22 setenv JKFILE .//../../Users/students/gamessqd/O3_631G_2_28.F23 setenv ORDINT .//../../Users/students/gamessqd/O3_631G_2_28.F24 setenv EFPIND .//../../Users/students/gamessqd/O3_631G_2_28.F25 setenv PCMDATA .//../../Users/students/gamessqd/O3_631G_2_28.F26 setenv PCMINTS .//../../Users/students/gamessqd/O3_631G_2_28.F27 setenv SVPWRK1 .//../../Users/students/gamessqd/O3_631G_2_28.F26 setenv SVPWRK2 .//../../Users/students/gamessqd/O3_631G_2_28.F27 setenv COSCAV .//../../Users/students/gamessqd/O3_631G_2_28.F26 setenv COSDATA ~students/scr/../../Users/students/gamessqd/O3_631G_2_28.cosmo setenv COSPOT ~students/scr/../../Users/students/gamessqd/O3_631G_2_28.pot setenv MLTPL .//../../Users/students/gamessqd/O3_631G_2_28.F28 setenv MLTPLT .//../../Users/students/gamessqd/O3_631G_2_28.F29 setenv DAFL30 .//../../Users/students/gamessqd/O3_631G_2_28.F30 setenv SOINTX .//../../Users/students/gamessqd/O3_631G_2_28.F31 setenv SOINTY .//../../Users/students/gamessqd/O3_631G_2_28.F32 setenv SOINTZ .//../../Users/students/gamessqd/O3_631G_2_28.F33 setenv SORESC .//../../Users/students/gamessqd/O3_631G_2_28.F34 setenv GCILIST .//../../Users/students/gamessqd/O3_631G_2_28.F37 setenv HESSIAN .//../../Users/students/gamessqd/O3_631G_2_28.F38 setenv QMMMTEI .//../../Users/students/gamessqd/O3_631G_2_28.F39 setenv SOCCDAT .//../../Users/students/gamessqd/O3_631G_2_28.F40 setenv AABB41 .//../../Users/students/gamessqd/O3_631G_2_28.F41 setenv BBAA42 .//../../Users/students/gamessqd/O3_631G_2_28.F42 setenv BBBB43 .//../../Users/students/gamessqd/O3_631G_2_28.F43 setenv MCQD50 .//../../Users/students/gamessqd/O3_631G_2_28.F50 setenv MCQD51 .//../../Users/students/gamessqd/O3_631G_2_28.F51 setenv MCQD52 .//../../Users/students/gamessqd/O3_631G_2_28.F52 setenv MCQD53 .//../../Users/students/gamessqd/O3_631G_2_28.F53 setenv MCQD54 .//../../Users/students/gamessqd/O3_631G_2_28.F54 setenv MCQD55 .//../../Users/students/gamessqd/O3_631G_2_28.F55 setenv MCQD56 .//../../Users/students/gamessqd/O3_631G_2_28.F56 setenv MCQD57 .//../../Users/students/gamessqd/O3_631G_2_28.F57 setenv MCQD58 .//../../Users/students/gamessqd/O3_631G_2_28.F58 setenv MCQD59 .//../../Users/students/gamessqd/O3_631G_2_28.F59 setenv MCQD60 .//../../Users/students/gamessqd/O3_631G_2_28.F60 setenv MCQD61 .//../../Users/students/gamessqd/O3_631G_2_28.F61 setenv MCQD62 .//../../Users/students/gamessqd/O3_631G_2_28.F62 setenv MCQD63 .//../../Users/students/gamessqd/O3_631G_2_28.F63 setenv MCQD64 .//../../Users/students/gamessqd/O3_631G_2_28.F64 setenv NMRINT1 .//../../Users/students/gamessqd/O3_631G_2_28.F61 setenv NMRINT2 .//../../Users/students/gamessqd/O3_631G_2_28.F62 setenv NMRINT3 .//../../Users/students/gamessqd/O3_631G_2_28.F63 setenv NMRINT4 .//../../Users/students/gamessqd/O3_631G_2_28.F64 setenv NMRINT5 .//../../Users/students/gamessqd/O3_631G_2_28.F65 setenv NMRINT6 .//../../Users/students/gamessqd/O3_631G_2_28.F66 setenv DCPHFH2 .//../../Users/students/gamessqd/O3_631G_2_28.F67 setenv DCPHF21 .//../../Users/students/gamessqd/O3_631G_2_28.F68 setenv ELNUINT .//../../Users/students/gamessqd/O3_631G_2_28.F67 setenv NUNUINT .//../../Users/students/gamessqd/O3_631G_2_28.F68 setenv GVVPT .//../../Users/students/gamessqd/O3_631G_2_28.F69 setenv NUMOIN .//../../Users/students/gamessqd/O3_631G_2_28.F69 setenv NUMOCAS .//../../Users/students/gamessqd/O3_631G_2_28.F70 setenv NUELMO .//../../Users/students/gamessqd/O3_631G_2_28.F71 setenv NUELCAS .//../../Users/students/gamessqd/O3_631G_2_28.F72 setenv RIVMAT .//../../Users/students/gamessqd/O3_631G_2_28.F51 setenv RIT2A .//../../Users/students/gamessqd/O3_631G_2_28.F52 setenv RIT3A .//../../Users/students/gamessqd/O3_631G_2_28.F53 setenv RIT2B .//../../Users/students/gamessqd/O3_631G_2_28.F54 setenv RIT3B .//../../Users/students/gamessqd/O3_631G_2_28.F55 setenv GMCREF .//../../Users/students/gamessqd/O3_631G_2_28.F70 setenv GMCO2R .//../../Users/students/gamessqd/O3_631G_2_28.F71 setenv GMCROC .//../../Users/students/gamessqd/O3_631G_2_28.F72 setenv GMCOOC .//../../Users/students/gamessqd/O3_631G_2_28.F73 setenv GMCCC0 .//../../Users/students/gamessqd/O3_631G_2_28.F74 setenv GMCHMA .//../../Users/students/gamessqd/O3_631G_2_28.F75 setenv GMCEI1 .//../../Users/students/gamessqd/O3_631G_2_28.F76 setenv GMCEI2 .//../../Users/students/gamessqd/O3_631G_2_28.F77 setenv GMCEOB .//../../Users/students/gamessqd/O3_631G_2_28.F78 setenv GMCEDT .//../../Users/students/gamessqd/O3_631G_2_28.F79 setenv GMCERF .//../../Users/students/gamessqd/O3_631G_2_28.F80 setenv GMCHCR .//../../Users/students/gamessqd/O3_631G_2_28.F81 setenv GMCGJK .//../../Users/students/gamessqd/O3_631G_2_28.F82 setenv GMCGAI .//../../Users/students/gamessqd/O3_631G_2_28.F83 setenv GMCGEO .//../../Users/students/gamessqd/O3_631G_2_28.F84 setenv GMCTE1 .//../../Users/students/gamessqd/O3_631G_2_28.F85 setenv GMCTE2 .//../../Users/students/gamessqd/O3_631G_2_28.F86 setenv GMCHEF .//../../Users/students/gamessqd/O3_631G_2_28.F87 setenv GMCMOL .//../../Users/students/gamessqd/O3_631G_2_28.F88 setenv GMCMOS .//../../Users/students/gamessqd/O3_631G_2_28.F89 setenv GMCWGT .//../../Users/students/gamessqd/O3_631G_2_28.F90 setenv GMCRM2 .//../../Users/students/gamessqd/O3_631G_2_28.F91 setenv GMCRM1 .//../../Users/students/gamessqd/O3_631G_2_28.F92 setenv GMCR00 .//../../Users/students/gamessqd/O3_631G_2_28.F93 setenv GMCRP1 .//../../Users/students/gamessqd/O3_631G_2_28.F94 setenv GMCRP2 .//../../Users/students/gamessqd/O3_631G_2_28.F95 setenv GMCVEF .//../../Users/students/gamessqd/O3_631G_2_28.F96 setenv GMCDIN .//../../Users/students/gamessqd/O3_631G_2_28.F97 setenv GMC2SZ .//../../Users/students/gamessqd/O3_631G_2_28.F98 setenv GMCCCS .//../../Users/students/gamessqd/O3_631G_2_28.F99 unset echo .//ddikick.x .//gamess.Oct12010R1.x ../../Users/students/gamessqd/O3_631G_2_28 -ddi 1 1 localhost -scr ./ Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: .//gamess.Oct12010R1.x ../../Users/students/gamessqd/O3_631G_2_28 ****************************************************** * GAMESS VERSION = 1 OCT 2010 (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 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, ANDREY ASADCHEV, 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, 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, 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, HIROMI NAKAI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Wed Feb 23 17:51:32 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.4.2 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=N31 NGAUSS=6 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=200 $END INPUT CARD> $DATA INPUT CARD>O3_631G_2.inp INPUT CARD>C1 INPUT CARD>O 8.0 1.98569 0.00868 1.61497 INPUT CARD>O 8.0 1.23667 -0.37497 0.68974 INPUT CARD>O 8.0 2.30176 1.21631 1.69251 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- O3_631G_2.inp THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 3.7524099966 0.0164028216 3.0518507784 O 8.0 2.3369674372 -0.7085905536 1.3034196028 O 8.0 4.3496956895 2.2984926161 3.1983801315 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2507073 * 1.2507130 * 2 O 1.2507073 * 0.0000000 2.1615125 * 3 O 1.2507130 * 2.1615125 * 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) O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 O 4 S 11 5484.6716600 0.001831074430 4 S 12 825.2349460 0.013950172200 4 S 13 188.0469580 0.068445078098 4 S 14 52.9645000 0.232714335992 4 S 15 16.8975704 0.470192897984 4 S 16 5.7996353 0.358520852987 5 L 17 15.5396162 -0.110777549525 0.070874268231 5 L 18 3.5999336 -0.148026262701 0.339752839147 5 L 19 1.0137618 1.130767015354 0.727158577316 6 L 20 0.2700058 1.000000000000 1.000000000000 O 7 S 21 5484.6716600 0.001831074430 7 S 22 825.2349460 0.013950172200 7 S 23 188.0469580 0.068445078098 7 S 24 52.9645000 0.232714335992 7 S 25 16.8975704 0.470192897984 7 S 26 5.7996353 0.358520852987 8 L 27 15.5396162 -0.110777549525 0.070874268231 8 L 28 3.5999336 -0.148026262701 0.339752839147 8 L 29 1.0137618 1.130767015354 0.727158577316 9 L 30 0.2700058 1.000000000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 9 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 27 NUMBER OF ELECTRONS = 24 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 12 NUMBER OF OCCUPIED ORBITALS (BETA ) = 12 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 69.8253369467 $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 365.0 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 27 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 = 27 ..... 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 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 = 200 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 ------------------------------------------------------------ O 8.0 1.9856900000 0.0086800000 1.6149700000 O 8.0 1.2366700000 -0.3749700000 0.6897400000 O 8.0 2.3017600000 1.2163100000 1.6925100000 ******************** 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= 0.0 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 8589 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 12 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 200.00% ---------------------- 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 69.8253369467 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 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 50647 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 377 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -223.3742231691 -223.3742231691 0.553570211 0.000000000 68591 60 2 1 0 -223.8636793908 -0.4894562218 0.458283803 0.250946174 68581 69 ---------------START SECOND ORDER SCF--------------- 3 2 0 -223.9010152628 -0.0373358719 0.359843377 0.219723870 68577 70 4 3 0 -223.9365540553 -0.0355387925 0.178510343 0.189703711 68581 69 5 4 0 -224.1370323594 -0.2004783041 0.016933694 0.011873372 68581 69 6 5 0 -224.1384295610 -0.0013972017 0.006320352 0.003787612 68232 104 7 6 0 -224.1385966978 -0.0001671368 0.001863754 0.001342841 68060 119 8 7 0 -224.1386204033 -0.0000237055 0.001516954 0.001035282 67841 133 9 8 0 -224.1386257984 -0.0000053951 0.000450652 0.000235859 67582 152 10 9 0 -224.1386263052 -0.0000005068 0.000128781 0.000059319 66695 184 11 10 0 -224.1386263490 -0.0000000438 0.000027561 0.000015461 65670 201 12 11 0 -224.1386263527 -0.0000000037 0.000020493 0.000007701 65302 209 13 12 0 -224.1386263534 -0.0000000007 0.000007795 0.000005720 65006 214 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -224.1386263534 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.9180 -20.7294 -20.7293 -1.8149 -1.4775 A A A A A 1 O 1 S 0.995899 -0.000431 -0.002511 -0.178934 -0.000006 2 O 1 S 0.022251 -0.000076 -0.000445 0.420468 0.000014 3 O 1 X -0.000784 0.000123 -0.000007 -0.044788 0.152907 4 O 1 Y 0.001492 0.000176 -0.000058 0.085225 0.228450 5 O 1 Z -0.001535 0.000118 0.000008 -0.087688 0.143959 6 O 1 S -0.011509 0.000595 0.003466 0.350310 0.000017 7 O 1 X 0.001305 -0.001460 0.000027 -0.025495 0.024086 8 O 1 Y -0.002484 -0.002054 0.000777 0.048520 0.035988 9 O 1 Z 0.002556 -0.001412 -0.000195 -0.049918 0.022675 10 O 2 S 0.001802 0.813140 0.574973 -0.090965 0.145168 11 O 2 S -0.000445 0.017462 0.011811 0.217880 -0.337457 12 O 2 X -0.000002 0.001124 0.000700 0.068286 -0.061779 13 O 2 Y 0.000001 0.000733 0.000316 0.044444 -0.017039 14 O 2 Z -0.000003 0.001342 0.000877 0.081518 -0.080682 15 O 2 S 0.003839 -0.006759 -0.003325 0.087673 -0.310669 16 O 2 X 0.001214 -0.001679 -0.000655 0.000853 -0.033806 17 O 2 Y 0.001167 -0.000941 -0.000171 -0.006619 -0.019567 18 O 2 Z 0.001337 -0.002049 -0.000858 0.003165 -0.041086 19 O 3 S 0.001802 -0.574992 0.813126 -0.090958 -0.145170 20 O 3 S -0.000445 -0.012526 0.016956 0.217862 0.337460 21 O 3 X 0.000000 0.000444 -0.000444 -0.034387 -0.017474 22 O 3 Y 0.000003 0.001314 -0.001666 -0.108948 -0.101369 23 O 3 Z -0.000001 0.000224 -0.000118 -0.015149 0.006067 24 O 3 S 0.003839 0.005264 -0.005388 0.087660 0.310665 25 O 3 X -0.000833 -0.000653 0.000421 0.003795 -0.015591 26 O 3 Y -0.001892 -0.002184 0.001912 -0.002222 -0.054233 27 O 3 Z -0.000591 -0.000253 0.000013 0.005934 -0.005421 6 7 8 9 10 -1.0876 -0.8517 -0.8096 -0.8024 -0.5814 A A A A A 1 O 1 S -0.140737 -0.008617 0.000000 0.000004 -0.000007 2 O 1 S 0.353655 0.032935 0.000000 -0.000008 0.000015 3 O 1 X 0.065211 0.171907 0.403712 -0.215783 -0.058908 4 O 1 Y -0.124125 -0.327129 -0.086994 -0.322401 -0.088115 5 O 1 Z 0.127685 0.336571 -0.290753 -0.203153 -0.055431 6 O 1 S 0.482736 -0.074436 0.000000 -0.000020 0.000033 7 O 1 X 0.016510 0.110002 0.258318 -0.123936 0.003627 8 O 1 Y -0.031430 -0.209336 -0.055663 -0.185177 0.005351 9 O 1 Z 0.032328 0.215373 -0.186040 -0.116680 0.003435 10 O 2 S 0.126232 -0.054162 0.000000 0.078182 0.007484 11 O 2 S -0.298273 0.116756 0.000000 -0.178416 -0.019464 12 O 2 X 0.059913 -0.085279 0.212006 0.184258 0.053461 13 O 2 Y -0.014422 -0.266227 -0.045684 -0.027079 0.492232 14 O 2 Z 0.087505 -0.038755 -0.152686 0.263945 -0.073046 15 O 2 S -0.389045 0.262841 0.000000 -0.333682 -0.004818 16 O 2 X 0.000855 -0.010509 0.119330 0.069683 0.045017 17 O 2 Y -0.023452 -0.114999 -0.025714 -0.018884 0.334066 18 O 2 Z 0.008204 0.019816 -0.085942 0.102405 -0.037446 19 O 3 S 0.126232 -0.054156 0.000000 -0.078191 -0.007488 20 O 3 S -0.298272 0.116741 0.000000 0.178436 0.019467 21 O 3 X 0.001276 0.166988 0.211992 0.006268 0.296156 22 O 3 Y -0.102014 0.110661 -0.045681 0.311699 0.030316 23 O 3 Z 0.032294 0.198754 -0.152676 -0.084558 0.402143 24 O 3 S -0.389040 0.262815 0.000000 0.333720 0.004855 25 O 3 X 0.013704 0.068959 0.119321 -0.002716 0.202037 26 O 3 Y -0.004250 0.003729 -0.025712 0.118913 0.035183 27 O 3 Z 0.020300 0.094635 -0.085935 -0.039351 0.270003 11 12 13 14 15 -0.5540 -0.4978 -0.0552 0.2871 0.4080 A A A A A 1 O 1 S -0.034061 0.000000 0.000000 -0.118946 -0.000002 2 O 1 S 0.071883 0.000000 0.000000 0.286139 0.000004 3 O 1 X 0.124945 0.000008 0.388006 -0.124570 0.285331 4 O 1 Y -0.237765 -0.000002 -0.083609 0.237055 0.426298 5 O 1 Z 0.244626 -0.000006 -0.279441 -0.243894 0.268635 6 O 1 S 0.184696 0.000000 0.000000 1.452745 0.000009 7 O 1 X 0.078839 0.000006 0.355564 -0.247396 0.650335 8 O 1 Y -0.150060 -0.000001 -0.076619 0.470791 0.971629 9 O 1 Z 0.154366 -0.000005 -0.256076 -0.484372 0.612281 10 O 2 S -0.002909 0.000000 0.000000 0.054562 -0.064186 11 O 2 S -0.007330 0.000000 0.000000 -0.117596 0.159620 12 O 2 X -0.119147 -0.370988 -0.305954 -0.234084 0.205644 13 O 2 Y 0.337304 0.079942 0.065928 -0.186871 0.027632 14 O 2 Z -0.266359 0.267185 0.220347 -0.269115 0.277270 15 O 2 S 0.051910 0.000000 0.000000 -0.648208 0.838680 16 O 2 X -0.067597 -0.291766 -0.299521 -0.445880 0.508641 17 O 2 Y 0.259295 0.062871 0.064542 -0.355590 0.135014 18 O 2 Z -0.171441 0.210129 0.215714 -0.512713 0.665855 19 O 3 S -0.002909 0.000000 0.000000 0.054559 0.064187 20 O 3 S -0.007331 0.000000 0.000000 -0.117588 -0.159619 21 O 3 X -0.184352 0.370993 -0.305953 0.138205 0.041038 22 O 3 Y 0.240066 -0.079943 0.065928 0.369331 0.340922 23 O 3 Z -0.327802 -0.267189 0.220347 0.081394 -0.045023 24 O 3 S 0.051923 0.000000 0.000000 -0.648171 -0.838689 25 O 3 X -0.144597 0.291770 -0.299523 0.263037 0.140749 26 O 3 Y 0.144370 -0.062872 0.064543 0.703533 0.835204 27 O 3 Z -0.243970 -0.210132 0.215716 0.154731 -0.054464 16 17 18 19 20 0.9943 1.0249 1.0288 1.0843 1.1319 A A A A A 1 O 1 S -0.041869 0.000000 0.020300 -0.000004 0.034677 2 O 1 S 0.320103 0.000000 -0.173313 0.000056 -0.528282 3 O 1 X 0.178017 0.559702 -0.198509 -0.312015 -0.030883 4 O 1 Y -0.338791 -0.120607 0.377825 -0.466152 0.058579 5 O 1 Z 0.348545 -0.403096 -0.388677 -0.293761 -0.060408 6 O 1 S 1.054064 0.000000 -0.053434 -0.000137 1.427340 7 O 1 X -0.438411 -0.545956 0.217181 0.742876 -0.035361 8 O 1 Y 0.834351 0.117645 -0.413366 1.109853 0.067477 9 O 1 Z -0.858376 0.393197 0.425237 0.699417 -0.069288 10 O 2 S -0.020904 0.000000 -0.008432 -0.035440 0.049125 11 O 2 S 0.418369 0.000000 0.108229 0.344823 -0.497602 12 O 2 X 0.165355 0.381841 -0.063605 -0.211080 0.311435 13 O 2 Y 0.384522 -0.082281 0.470437 -0.375953 0.161070 14 O 2 Z 0.114547 -0.275001 -0.229071 -0.180600 0.384237 15 O 2 S -1.005172 0.000000 0.077314 0.460275 0.101720 16 O 2 X -0.428549 -0.270147 0.099354 0.476427 -0.521693 17 O 2 Y -0.726179 0.058213 -0.363937 0.427254 -0.244539 18 O 2 Z -0.377769 0.194559 0.246844 0.533686 -0.651207 19 O 3 S -0.020905 0.000000 -0.008433 0.035429 0.049121 20 O 3 S 0.418370 0.000000 0.108243 -0.344689 -0.497617 21 O 3 X -0.246278 0.381804 -0.269268 -0.246748 -0.132467 22 O 3 Y -0.230475 -0.082273 0.163113 -0.307963 -0.501642 23 O 3 Z -0.273000 -0.274975 -0.422684 -0.250468 -0.033839 24 O 3 S -1.005150 0.000000 0.077320 -0.460325 0.101680 25 O 3 X 0.479106 -0.270103 0.202256 0.308890 0.206935 26 O 3 Y 0.629888 0.058203 -0.210130 0.745905 0.843470 27 O 3 Z 0.476777 0.194528 0.343705 0.205719 0.034962 21 22 23 24 25 1.1455 1.1659 1.2014 1.3009 1.3344 A A A A A 1 O 1 S 0.000011 0.000000 0.000000 -0.012109 0.000000 2 O 1 S -0.000182 0.000000 0.000000 0.414165 0.000010 3 O 1 X 0.066428 0.000088 -0.504246 -0.155791 -0.315019 4 O 1 Y 0.099242 -0.000019 0.108657 0.296502 -0.470656 5 O 1 Z 0.062543 -0.000063 0.363157 -0.305031 -0.296585 6 O 1 S 0.000465 0.000000 0.000000 0.231093 -0.000068 7 O 1 X 0.116474 -0.000153 0.972928 0.263659 1.081147 8 O 1 Y 0.174110 0.000033 -0.209651 -0.501798 1.615256 9 O 1 Z 0.109631 0.000110 -0.700702 0.516232 1.017892 10 O 2 S -0.017241 0.000000 0.000000 -0.036234 0.006466 11 O 2 S 0.073500 0.000000 0.000000 0.703640 -0.159738 12 O 2 X -0.296430 -0.545759 0.381329 0.183495 0.144394 13 O 2 Y 0.297700 0.117603 -0.082171 -0.140489 0.408836 14 O 2 Z -0.500667 0.393055 -0.274632 0.296818 0.078168 15 O 2 S 0.135956 0.000000 0.000000 -0.631213 1.214024 16 O 2 X 0.465371 0.633665 -0.678230 -0.300481 0.184055 17 O 2 Y -0.322946 -0.136545 0.146148 0.330600 -0.646783 18 O 2 Z 0.742797 -0.456364 0.488460 -0.516136 0.449080 19 O 3 S 0.017276 0.000000 0.000000 -0.036233 -0.006465 20 O 3 S -0.073872 0.000000 0.000000 0.703618 0.159718 21 O 3 X 0.139492 0.545683 0.381478 0.060633 0.258093 22 O 3 Y -0.532386 -0.117586 -0.082203 -0.324098 0.192498 23 O 3 Z 0.352977 -0.393000 -0.274740 0.181161 0.300767 24 O 3 S -0.135862 0.000000 0.000000 -0.631174 -1.213956 25 O 3 X -0.133949 -0.633496 -0.678401 -0.158478 -0.358628 26 O 3 Y 0.818440 0.136509 0.146185 0.542810 0.385933 27 O 3 Z -0.430867 0.456243 0.488583 -0.382457 -0.613429 26 27 1.6833 1.7595 A A 1 O 1 S -0.000001 0.009114 2 O 1 S 0.000030 -1.696793 3 O 1 X -0.018385 0.057717 4 O 1 Y -0.027460 -0.109854 5 O 1 Z -0.017311 0.113009 6 O 1 S -0.000077 4.609800 7 O 1 X 0.882643 -0.533057 8 O 1 Y 1.318661 1.014530 9 O 1 Z 0.831009 -1.043702 10 O 2 S 0.033572 0.000474 11 O 2 S -1.162613 0.600033 12 O 2 X -0.140706 -0.062729 13 O 2 Y -0.202620 -0.100051 14 O 2 Z -0.134747 -0.057164 15 O 2 S 2.396663 -2.235420 16 O 2 X 0.776765 -0.661207 17 O 2 Y 0.470543 -0.488972 18 O 2 Z 0.937755 -0.771789 19 O 3 S -0.033574 0.000473 20 O 3 S 1.162622 0.600066 21 O 3 X -0.136236 0.066455 22 O 3 Y -0.211148 0.092956 23 O 3 Z -0.125989 0.064461 24 O 3 S -2.396608 -2.235469 25 O 3 X 0.370555 0.367502 26 O 3 Y 1.243583 1.047969 27 O 3 Z 0.142435 0.196724 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -446.2207388571 TWO ELECTRON ENERGY = 152.2567755571 NUCLEAR REPULSION ENERGY = 69.8253369467 ------------------ TOTAL ENERGY = -224.1386263534 ELECTRON-ELECTRON POTENTIAL ENERGY = 152.2567755571 NUCLEUS-ELECTRON POTENTIAL ENERGY = -670.4535850465 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.8253369467 ------------------ TOTAL POTENTIAL ENERGY = -448.3714725427 TOTAL KINETIC ENERGY = 224.2328461893 VIRIAL RATIO (V/T) = 1.9995798125 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.998527 0.000695 0.000518 1.340470 0.422178 2 0.000736 1.332862 0.666532 0.329794 0.788898 3 0.000736 0.666444 1.332950 0.329737 0.788924 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.769748 1.015760 1.251735 0.603628 0.030576 2 0.615134 0.492171 0.374155 0.698166 0.984985 3 0.615118 0.492069 0.374110 0.698205 0.984438 11 12 2.000000 2.000000 1 0.399563 0.000000 2 0.799900 0.999981 3 0.800537 1.000019 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99811 1.99436 2 O 1 S 1.00137 0.91753 3 O 1 X 0.81851 0.76674 4 O 1 Y 0.98694 0.93385 5 O 1 Z 0.95458 0.90688 6 O 1 S 0.87794 0.65222 7 O 1 X 0.43272 0.51460 8 O 1 Y 0.32869 0.49638 9 O 1 Z 0.43453 0.53286 10 O 2 S 1.99814 1.99571 11 O 2 S 0.99232 0.95864 12 O 2 X 0.74279 0.71437 13 O 2 Y 1.17851 1.14827 14 O 2 Z 0.76967 0.73937 15 O 2 S 0.99842 0.82611 16 O 2 X 0.41459 0.54220 17 O 2 Y 0.63255 0.69146 18 O 2 Z 0.35633 0.52618 19 O 3 S 1.99814 1.99571 20 O 3 S 0.99231 0.95863 21 O 3 X 0.92829 0.89977 22 O 3 Y 0.65103 0.62108 23 O 3 Z 1.11162 1.08113 24 O 3 S 0.99843 0.82611 25 O 3 X 0.57184 0.62753 26 O 3 Y 0.18544 0.44885 27 O 3 Z 0.64620 0.68347 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0568447 2 -0.1117267 8.2894414 3 -0.1117199 -0.0944008 8.2894087 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.833398 0.166602 7.715430 0.284570 2 O 8.083314 -0.083314 8.142297 -0.142297 3 O 8.083288 -0.083288 8.142273 -0.142273 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.251 1.119 1 3 1.251 1.119 2 3 2.162 0.412 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.239 2.239 0.000 2 O 1.531 1.531 0.000 3 O 1.531 1.531 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 3.479691 0.535435 2.517884 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.208196 -0.396017 0.407570 0.605217 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 71/ 64 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 837 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -224.1386264 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000024 -0.0000132 0.0000073 2 O 8.0 -0.0000272 -0.0000324 -0.0000281 3 O 8.0 0.0000248 0.0000456 0.0000207 MAXIMUM GRADIENT = 0.0000456 RMS GRADIENT = 0.0000257 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9856900000 0.0086800000 1.6149700000 O 8.0 1.2366700000 -0.3749700000 0.6897400000 O 8.0 2.3017600000 1.2163100000 1.6925100000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2507073 * 1.2507130 * 2 O 1.2507073 * 0.0000000 2.1615125 * 3 O 1.2507130 * 2.1615125 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 69.8253369467 ELECTRONIC ENERGY = -293.9639633000 TOTAL ENERGY = -224.1386263534 THE INITIAL GEOMETRY IS ALREADY CONVERGED, SO ORBITALS/PROPERTY OUTPUT IS ALREADY PRINTED ABOVE $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -224.1386263534 2.419568939E-06-1.324231295E-05 7.321852374E-06-2.718643788E-05-3.239202197E-05 -2.805764365E-05 2.476685672E-05 4.563433784E-05 2.073578526E-05 2.081959744E-01-3.960165154E-01 4.075702273E-01 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 23 17:51:32 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.222 + 0.29 = 0.251 1: 0.01 + 0.03 = 0.04 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node ChemLab03.local were: -rw-r--r-- 1 students staff 438 Feb 23 17:51 .//../../Users/students/gamessqd/O3_631G_2_28.F05 -rw-r--r-- 1 students staff 1112480 Feb 23 17:51 .//../../Users/students/gamessqd/O3_631G_2_28.F10 -rw-r--r-- 1 students staff 15992 Feb 23 17:51 .//../../Users/students/gamessqd/O3_631G_2_28.dat -rw-r--r-- 1 students staff 438 Feb 23 17:51 .//../../Users/students/gamessqd/O3_631G_2_28.inp -rw-r--r-- 1 students staff 45737 Feb 23 17:51 .//../../Users/students/gamessqd/O3_631G_2_28.log Wed Feb 23 17:51:35 CST 2011 0.305u 0.095s 0:03.44 11.3% 0+0k 0+19io 0pf+0w