----- GAMESS execution script ----- This job is running on host ChemLab03.local under operating system Darwin at Wed Feb 23 17:53:27 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 14785900 140913092 9% / cp ../../Users/students/gamessqd/O3_DZV_1_29.inp .//../../Users/students/gamessqd/O3_DZV_1_29.F05 unset echo setenv ERICFMT .//ericfmt.dat setenv MCPPATH .//mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP .//../../Users/students/gamessqd/O3_DZV_1_29.efp setenv GAMMA .//../../Users/students/gamessqd/O3_DZV_1_29.gamma setenv TRAJECT .//../../Users/students/gamessqd/O3_DZV_1_29.trj setenv RESTART .//../../Users/students/gamessqd/O3_DZV_1_29.rst setenv INPUT .//../../Users/students/gamessqd/O3_DZV_1_29.F05 setenv PUNCH .//../../Users/students/gamessqd/O3_DZV_1_29.dat setenv AOINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F08 setenv MOINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F09 setenv DICTNRY .//../../Users/students/gamessqd/O3_DZV_1_29.F10 setenv DRTFILE .//../../Users/students/gamessqd/O3_DZV_1_29.F11 setenv CIVECTR .//../../Users/students/gamessqd/O3_DZV_1_29.F12 setenv CASINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F13 setenv CIINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F14 setenv WORK15 .//../../Users/students/gamessqd/O3_DZV_1_29.F15 setenv WORK16 .//../../Users/students/gamessqd/O3_DZV_1_29.F16 setenv CSFSAVE .//../../Users/students/gamessqd/O3_DZV_1_29.F17 setenv FOCKDER .//../../Users/students/gamessqd/O3_DZV_1_29.F18 setenv WORK19 .//../../Users/students/gamessqd/O3_DZV_1_29.F19 setenv DASORT .//../../Users/students/gamessqd/O3_DZV_1_29.F20 setenv DFTINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F21 setenv DFTGRID .//../../Users/students/gamessqd/O3_DZV_1_29.F22 setenv JKFILE .//../../Users/students/gamessqd/O3_DZV_1_29.F23 setenv ORDINT .//../../Users/students/gamessqd/O3_DZV_1_29.F24 setenv EFPIND .//../../Users/students/gamessqd/O3_DZV_1_29.F25 setenv PCMDATA .//../../Users/students/gamessqd/O3_DZV_1_29.F26 setenv PCMINTS .//../../Users/students/gamessqd/O3_DZV_1_29.F27 setenv SVPWRK1 .//../../Users/students/gamessqd/O3_DZV_1_29.F26 setenv SVPWRK2 .//../../Users/students/gamessqd/O3_DZV_1_29.F27 setenv COSCAV .//../../Users/students/gamessqd/O3_DZV_1_29.F26 setenv COSDATA ~students/scr/../../Users/students/gamessqd/O3_DZV_1_29.cosmo setenv COSPOT ~students/scr/../../Users/students/gamessqd/O3_DZV_1_29.pot setenv MLTPL .//../../Users/students/gamessqd/O3_DZV_1_29.F28 setenv MLTPLT .//../../Users/students/gamessqd/O3_DZV_1_29.F29 setenv DAFL30 .//../../Users/students/gamessqd/O3_DZV_1_29.F30 setenv SOINTX .//../../Users/students/gamessqd/O3_DZV_1_29.F31 setenv SOINTY .//../../Users/students/gamessqd/O3_DZV_1_29.F32 setenv SOINTZ .//../../Users/students/gamessqd/O3_DZV_1_29.F33 setenv SORESC .//../../Users/students/gamessqd/O3_DZV_1_29.F34 setenv GCILIST .//../../Users/students/gamessqd/O3_DZV_1_29.F37 setenv HESSIAN .//../../Users/students/gamessqd/O3_DZV_1_29.F38 setenv QMMMTEI .//../../Users/students/gamessqd/O3_DZV_1_29.F39 setenv SOCCDAT .//../../Users/students/gamessqd/O3_DZV_1_29.F40 setenv AABB41 .//../../Users/students/gamessqd/O3_DZV_1_29.F41 setenv BBAA42 .//../../Users/students/gamessqd/O3_DZV_1_29.F42 setenv BBBB43 .//../../Users/students/gamessqd/O3_DZV_1_29.F43 setenv MCQD50 .//../../Users/students/gamessqd/O3_DZV_1_29.F50 setenv MCQD51 .//../../Users/students/gamessqd/O3_DZV_1_29.F51 setenv MCQD52 .//../../Users/students/gamessqd/O3_DZV_1_29.F52 setenv MCQD53 .//../../Users/students/gamessqd/O3_DZV_1_29.F53 setenv MCQD54 .//../../Users/students/gamessqd/O3_DZV_1_29.F54 setenv MCQD55 .//../../Users/students/gamessqd/O3_DZV_1_29.F55 setenv MCQD56 .//../../Users/students/gamessqd/O3_DZV_1_29.F56 setenv MCQD57 .//../../Users/students/gamessqd/O3_DZV_1_29.F57 setenv MCQD58 .//../../Users/students/gamessqd/O3_DZV_1_29.F58 setenv MCQD59 .//../../Users/students/gamessqd/O3_DZV_1_29.F59 setenv MCQD60 .//../../Users/students/gamessqd/O3_DZV_1_29.F60 setenv MCQD61 .//../../Users/students/gamessqd/O3_DZV_1_29.F61 setenv MCQD62 .//../../Users/students/gamessqd/O3_DZV_1_29.F62 setenv MCQD63 .//../../Users/students/gamessqd/O3_DZV_1_29.F63 setenv MCQD64 .//../../Users/students/gamessqd/O3_DZV_1_29.F64 setenv NMRINT1 .//../../Users/students/gamessqd/O3_DZV_1_29.F61 setenv NMRINT2 .//../../Users/students/gamessqd/O3_DZV_1_29.F62 setenv NMRINT3 .//../../Users/students/gamessqd/O3_DZV_1_29.F63 setenv NMRINT4 .//../../Users/students/gamessqd/O3_DZV_1_29.F64 setenv NMRINT5 .//../../Users/students/gamessqd/O3_DZV_1_29.F65 setenv NMRINT6 .//../../Users/students/gamessqd/O3_DZV_1_29.F66 setenv DCPHFH2 .//../../Users/students/gamessqd/O3_DZV_1_29.F67 setenv DCPHF21 .//../../Users/students/gamessqd/O3_DZV_1_29.F68 setenv ELNUINT .//../../Users/students/gamessqd/O3_DZV_1_29.F67 setenv NUNUINT .//../../Users/students/gamessqd/O3_DZV_1_29.F68 setenv GVVPT .//../../Users/students/gamessqd/O3_DZV_1_29.F69 setenv NUMOIN .//../../Users/students/gamessqd/O3_DZV_1_29.F69 setenv NUMOCAS .//../../Users/students/gamessqd/O3_DZV_1_29.F70 setenv NUELMO .//../../Users/students/gamessqd/O3_DZV_1_29.F71 setenv NUELCAS .//../../Users/students/gamessqd/O3_DZV_1_29.F72 setenv RIVMAT .//../../Users/students/gamessqd/O3_DZV_1_29.F51 setenv RIT2A .//../../Users/students/gamessqd/O3_DZV_1_29.F52 setenv RIT3A .//../../Users/students/gamessqd/O3_DZV_1_29.F53 setenv RIT2B .//../../Users/students/gamessqd/O3_DZV_1_29.F54 setenv RIT3B .//../../Users/students/gamessqd/O3_DZV_1_29.F55 setenv GMCREF .//../../Users/students/gamessqd/O3_DZV_1_29.F70 setenv GMCO2R .//../../Users/students/gamessqd/O3_DZV_1_29.F71 setenv GMCROC .//../../Users/students/gamessqd/O3_DZV_1_29.F72 setenv GMCOOC .//../../Users/students/gamessqd/O3_DZV_1_29.F73 setenv GMCCC0 .//../../Users/students/gamessqd/O3_DZV_1_29.F74 setenv GMCHMA .//../../Users/students/gamessqd/O3_DZV_1_29.F75 setenv GMCEI1 .//../../Users/students/gamessqd/O3_DZV_1_29.F76 setenv GMCEI2 .//../../Users/students/gamessqd/O3_DZV_1_29.F77 setenv GMCEOB .//../../Users/students/gamessqd/O3_DZV_1_29.F78 setenv GMCEDT .//../../Users/students/gamessqd/O3_DZV_1_29.F79 setenv GMCERF .//../../Users/students/gamessqd/O3_DZV_1_29.F80 setenv GMCHCR .//../../Users/students/gamessqd/O3_DZV_1_29.F81 setenv GMCGJK .//../../Users/students/gamessqd/O3_DZV_1_29.F82 setenv GMCGAI .//../../Users/students/gamessqd/O3_DZV_1_29.F83 setenv GMCGEO .//../../Users/students/gamessqd/O3_DZV_1_29.F84 setenv GMCTE1 .//../../Users/students/gamessqd/O3_DZV_1_29.F85 setenv GMCTE2 .//../../Users/students/gamessqd/O3_DZV_1_29.F86 setenv GMCHEF .//../../Users/students/gamessqd/O3_DZV_1_29.F87 setenv GMCMOL .//../../Users/students/gamessqd/O3_DZV_1_29.F88 setenv GMCMOS .//../../Users/students/gamessqd/O3_DZV_1_29.F89 setenv GMCWGT .//../../Users/students/gamessqd/O3_DZV_1_29.F90 setenv GMCRM2 .//../../Users/students/gamessqd/O3_DZV_1_29.F91 setenv GMCRM1 .//../../Users/students/gamessqd/O3_DZV_1_29.F92 setenv GMCR00 .//../../Users/students/gamessqd/O3_DZV_1_29.F93 setenv GMCRP1 .//../../Users/students/gamessqd/O3_DZV_1_29.F94 setenv GMCRP2 .//../../Users/students/gamessqd/O3_DZV_1_29.F95 setenv GMCVEF .//../../Users/students/gamessqd/O3_DZV_1_29.F96 setenv GMCDIN .//../../Users/students/gamessqd/O3_DZV_1_29.F97 setenv GMC2SZ .//../../Users/students/gamessqd/O3_DZV_1_29.F98 setenv GMCCCS .//../../Users/students/gamessqd/O3_DZV_1_29.F99 unset echo .//ddikick.x .//gamess.Oct12010R1.x ../../Users/students/gamessqd/O3_DZV_1_29 -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_DZV_1_29 ****************************************************** * 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 17:53:27 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=DZV $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_DZV_1.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=DZV IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- O3_DZV_1.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 7817.0000000 0.001176000331 1 S 2 1176.0000000 0.008968002523 1 S 3 273.2000000 0.042868012059 1 S 4 81.1700000 0.143930040487 1 S 5 27.1800000 0.355630100037 1 S 6 9.5320000 0.461248129747 1 S 7 3.4140000 0.140206039439 2 S 8 9.5320000 -0.154153073905 2 S 9 0.9398000 1.056914506712 3 S 10 0.2846000 1.000000000000 4 P 11 35.1800000 0.019580000501 4 P 12 7.9040000 0.124200003180 4 P 13 2.3050000 0.394714010108 4 P 14 0.7171000 0.627376016066 5 P 15 0.2137000 1.000000000000 O 6 S 16 7817.0000000 0.001176000331 6 S 17 1176.0000000 0.008968002523 6 S 18 273.2000000 0.042868012059 6 S 19 81.1700000 0.143930040487 6 S 20 27.1800000 0.355630100037 6 S 21 9.5320000 0.461248129747 6 S 22 3.4140000 0.140206039439 7 S 23 9.5320000 -0.154153073905 7 S 24 0.9398000 1.056914506712 8 S 25 0.2846000 1.000000000000 9 P 26 35.1800000 0.019580000501 9 P 27 7.9040000 0.124200003180 9 P 28 2.3050000 0.394714010108 9 P 29 0.7171000 0.627376016066 10 P 30 0.2137000 1.000000000000 O 11 S 31 7817.0000000 0.001176000331 11 S 32 1176.0000000 0.008968002523 11 S 33 273.2000000 0.042868012059 11 S 34 81.1700000 0.143930040487 11 S 35 27.1800000 0.355630100037 11 S 36 9.5320000 0.461248129747 11 S 37 3.4140000 0.140206039439 12 S 38 9.5320000 -0.154153073905 12 S 39 0.9398000 1.056914506712 13 S 40 0.2846000 1.000000000000 14 P 41 35.1800000 0.019580000501 14 P 42 7.9040000 0.124200003180 14 P 43 2.3050000 0.394714010108 14 P 44 0.7171000 0.627376016066 15 P 45 0.2137000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 15 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 50.00% ----------------------------- 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 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 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 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% -------------------------- 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= 50797 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 378 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -223.4393490640 -223.4393490640 0.512350037 0.000000000 68753 134 ---------------START SECOND ORDER SCF--------------- 2 1 0 -223.9405032837 -0.5011542198 0.510763780 0.245672648 68742 141 3 2 0 -224.0542370960 -0.1137338123 0.196237055 0.162741162 68738 145 4 3 0 -224.2050583790 -0.1508212830 0.015215864 0.017551354 68737 144 5 4 0 -224.2075123851 -0.0024540061 0.012544364 0.008277301 68662 179 6 5 0 -224.2081585889 -0.0006462038 0.003068163 0.002638734 68648 185 7 6 0 -224.2081976506 -0.0000390617 0.003014497 0.001002365 68486 247 8 7 0 -224.2082116983 -0.0000140477 0.000830527 0.000501075 68405 272 9 8 0 -224.2082133233 -0.0000016250 0.000619889 0.000225892 68197 360 10 9 0 -224.2082136098 -0.0000002865 0.000298398 0.000206303 68210 347 11 10 0 -224.2082138657 -0.0000002560 0.000061940 0.000030838 67797 466 12 11 0 -224.2082138752 -0.0000000095 0.000013347 0.000007825 67070 599 13 12 0 -224.2082138755 -0.0000000003 0.000004849 0.000002182 66260 745 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.7 SECONDS ( 0.1 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 -224.2082138755 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.9029 -20.7164 -20.7164 -1.8127 -1.4772 A A A A A 1 O 1 S 0.999778 -0.000036 -0.003039 -0.191149 -0.000002 2 O 1 S -0.000488 0.000008 0.000683 0.430518 0.000004 3 O 1 S 0.002638 -0.000022 -0.001843 0.322133 0.000005 4 O 1 X -0.000632 -0.000037 -0.000026 -0.049804 0.168321 5 O 1 Y 0.001202 -0.000054 0.000052 0.094777 0.251477 6 O 1 Z -0.001237 -0.000035 -0.000052 -0.097510 0.158472 7 O 1 X 0.000162 0.000600 0.000253 -0.011301 -0.004175 8 O 1 Y -0.000308 0.000886 -0.000505 0.021508 -0.006237 9 O 1 Z 0.000317 0.000568 0.000502 -0.022126 -0.003931 10 O 2 S 0.002059 0.715374 0.698489 -0.097769 0.155274 11 O 2 S 0.000279 -0.000561 -0.000484 0.220946 -0.341774 12 O 2 S -0.000640 0.002098 0.001924 0.102538 -0.310052 13 O 2 X 0.000112 0.000810 0.000820 0.073986 -0.068685 14 O 2 Y 0.000019 0.000478 0.000473 0.047502 -0.020778 15 O 2 Z 0.000150 0.000982 0.000997 0.088518 -0.089153 16 O 2 X -0.000285 0.000007 -0.000012 -0.005451 -0.019389 17 O 2 Y -0.000050 -0.000185 0.000097 -0.005930 -0.007001 18 O 2 Z -0.000380 0.000065 -0.000045 -0.005795 -0.024827 19 O 3 S 0.002059 -0.698489 0.715374 -0.097766 -0.155276 20 O 3 S 0.000279 0.000549 -0.000497 0.220939 0.341778 21 O 3 S -0.000640 -0.002052 0.001973 0.102533 0.310055 22 O 3 X -0.000025 0.000370 -0.000386 -0.036874 -0.020505 23 O 3 Y -0.000185 0.001266 -0.001346 -0.118125 -0.112475 24 O 3 Z 0.000021 0.000134 -0.000133 -0.015857 0.005182 25 O 3 X 0.000064 -0.000109 -0.000053 0.004148 -0.006457 26 O 3 Y 0.000470 0.000034 0.000031 0.008412 -0.031613 27 O 3 Z -0.000052 -0.000162 -0.000083 0.003242 0.000494 6 7 8 9 10 -1.0854 -0.8502 -0.8085 -0.8021 -0.5816 A A A A A 1 O 1 S -0.151378 -0.009089 0.000000 -0.000001 0.000000 2 O 1 S 0.366839 0.024266 0.000000 0.000001 0.000001 3 O 1 S 0.419228 -0.026028 0.000000 0.000004 -0.000001 4 O 1 X 0.074255 0.195430 0.461826 0.242767 -0.062475 5 O 1 Y -0.141318 -0.371937 -0.099516 0.362700 -0.093347 6 O 1 Z 0.145386 0.382640 -0.332606 0.228564 -0.058818 7 O 1 X 0.013912 0.072895 0.188542 0.052865 0.023746 8 O 1 Y -0.026477 -0.138732 -0.040628 0.078982 0.035472 9 O 1 Z 0.027239 0.142724 -0.135788 0.049772 0.022357 10 O 2 S 0.134909 -0.059059 0.000000 -0.084268 0.007243 11 O 2 S -0.305241 0.121494 0.000000 0.188188 -0.021650 12 O 2 S -0.352537 0.240578 0.000000 0.276303 0.020287 13 O 2 X 0.065311 -0.094147 0.241027 -0.204943 0.059542 14 O 2 Y -0.018817 -0.298461 -0.051938 0.029052 0.559529 15 O 2 Z 0.096315 -0.041423 -0.173587 -0.293257 -0.084738 16 O 2 X 0.002936 -0.010782 0.080427 -0.061184 0.037538 17 O 2 Y -0.013771 -0.078216 -0.017331 0.008104 0.250521 18 O 2 Z 0.008197 0.008432 -0.057924 -0.087379 -0.022834 19 O 3 S 0.134908 -0.059060 0.000000 0.084268 -0.007243 20 O 3 S -0.305241 0.121495 0.000000 -0.188189 0.021651 21 O 3 S -0.352535 0.240579 0.000000 -0.276303 -0.020283 22 O 3 X 0.003212 0.187044 0.241023 -0.007578 0.336578 23 O 3 Y -0.111593 0.121653 -0.051937 -0.346559 0.032290 24 O 3 Z 0.037849 0.223313 -0.173585 0.093169 0.457679 25 O 3 X 0.007753 0.047345 0.080426 -0.002598 0.152008 26 O 3 Y -0.006573 0.008629 -0.017331 -0.103394 0.032668 27 O 3 Z 0.012732 0.063157 -0.057923 0.027329 0.201289 11 12 13 14 15 -0.5535 -0.4962 -0.0564 0.2780 0.3782 A A A A A 1 O 1 S -0.036726 0.000000 0.000000 -0.130850 0.000003 2 O 1 S 0.073203 0.000000 0.000000 0.277586 -0.000007 3 O 1 S 0.169944 0.000000 0.000000 1.407641 -0.000051 4 O 1 X 0.140000 -0.000001 0.442676 -0.132340 0.289100 5 O 1 Y -0.266446 0.000000 -0.095390 0.251887 0.431916 6 O 1 Z 0.274113 0.000000 -0.318815 -0.259119 0.272188 7 O 1 X 0.062684 0.000000 0.321178 -0.221142 0.730860 8 O 1 Y -0.119302 0.000000 -0.069209 0.420909 1.091902 9 O 1 Z 0.122733 0.000000 -0.231312 -0.432994 0.688105 10 O 2 S -0.003170 0.000000 0.000000 0.059021 -0.079042 11 O 2 S -0.009983 0.000000 0.000000 -0.112735 0.139577 12 O 2 S 0.060214 0.000000 0.000000 -0.592585 1.053366 13 O 2 X -0.134203 -0.423877 -0.345604 -0.252230 0.190123 14 O 2 Y 0.384922 0.091339 0.074472 -0.202929 -0.000222 15 O 2 Z -0.301511 0.305276 0.248904 -0.289507 0.264053 16 O 2 X -0.044768 -0.233959 -0.270284 -0.406443 0.546565 17 O 2 Y 0.208239 0.050415 0.058242 -0.330184 0.126931 18 O 2 Z -0.124466 0.168497 0.194658 -0.465557 0.720931 19 O 3 S -0.003171 0.000000 0.000000 0.059023 0.079039 20 O 3 S -0.009981 0.000000 0.000000 -0.112739 -0.139571 21 O 3 S 0.060217 0.000000 0.000000 -0.592615 -1.053319 22 O 3 X -0.210453 0.423883 -0.345599 0.149847 0.022760 23 O 3 Y 0.271009 -0.091340 0.074471 0.397803 0.318270 24 O 3 Z -0.373301 -0.305280 0.248900 0.089040 -0.063624 25 O 3 X -0.117205 0.233962 -0.270280 0.243339 0.140536 26 O 3 Y 0.100019 -0.050415 0.058241 0.640637 0.899601 27 O 3 Z -0.192666 -0.168499 0.194655 0.146198 -0.074026 16 17 18 19 20 0.7215 0.7539 0.7649 0.7868 0.8532 A A A A A 1 O 1 S -0.016013 0.000000 0.000000 0.000797 -0.000001 2 O 1 S -0.056736 0.000000 0.000005 0.024342 0.000004 3 O 1 S 1.166939 0.000000 -0.000022 -0.450227 -0.000019 4 O 1 X 0.247376 -0.476659 -0.376224 0.017417 0.033444 5 O 1 Y -0.470814 0.102713 -0.562070 -0.033148 0.049953 6 O 1 Z 0.484351 0.343289 -0.354217 0.034101 0.031492 7 O 1 X -0.458658 0.511057 0.842923 0.116069 0.031886 8 O 1 Y 0.872968 -0.110125 1.259322 -0.220907 0.047675 9 O 1 Z -0.898043 -0.368062 0.793613 0.227258 0.030009 10 O 2 S -0.004876 0.000000 -0.021426 0.014162 -0.009355 11 O 2 S 0.152699 0.000000 0.039944 -0.158178 -0.019631 12 O 2 S -0.709120 0.000000 0.865988 0.288727 0.157069 13 O 2 X 0.236760 -0.384346 -0.243089 -0.062297 -0.297303 14 O 2 Y 0.042487 0.082821 -0.317672 -0.603535 0.244947 15 O 2 Z 0.316031 0.276805 -0.242483 0.094079 -0.486096 16 O 2 X -0.419609 0.310704 0.432414 0.141949 0.478674 17 O 2 Y -0.344197 -0.066952 0.310035 0.795538 -0.285544 18 O 2 Z -0.479646 -0.223769 0.507646 -0.040929 0.750077 19 O 3 S -0.004874 0.000000 0.021427 0.014162 0.009355 20 O 3 S 0.152695 0.000000 -0.039950 -0.158178 0.019631 21 O 3 S -0.709159 0.000000 -0.865961 0.288729 -0.157076 22 O 3 X -0.053534 -0.384341 -0.216295 0.362813 0.108407 23 O 3 Y -0.391220 0.082820 -0.368646 0.031598 -0.527146 24 O 3 Z 0.042721 0.276802 -0.190027 0.494314 0.308247 25 O 3 X 0.253179 0.310698 0.234594 -0.485438 -0.110457 26 O 3 Y 0.660989 -0.066951 0.686489 -0.141811 0.835624 27 O 3 Z 0.153772 -0.223764 0.120337 -0.631603 -0.403391 21 22 23 24 25 0.8865 0.8940 0.9084 0.9967 1.2251 A A A A A 1 O 1 S 0.000000 0.037294 0.000000 0.000000 -0.061048 2 O 1 S 0.000000 -0.237786 0.000000 0.000007 0.817542 3 O 1 S 0.000000 0.812936 0.000000 -0.000020 -0.519456 4 O 1 X 0.000010 -0.137984 -0.502980 -0.200307 -0.053202 5 O 1 Y -0.000002 0.262609 0.108384 -0.299270 0.101259 6 O 1 Z -0.000007 -0.270165 0.362245 -0.188586 -0.104169 7 O 1 X -0.000020 0.326117 1.165307 0.872087 0.137457 8 O 1 Y 0.000004 -0.620626 -0.251106 1.302931 -0.261625 9 O 1 Z 0.000015 0.638508 -0.839252 0.821059 0.269139 10 O 2 S 0.000000 0.016467 0.000000 -0.000748 -0.084288 11 O 2 S 0.000000 -0.078118 0.000000 -0.024977 0.972635 12 O 2 S 0.000000 0.129974 0.000000 0.781772 -0.790038 13 O 2 X -0.510021 0.297986 0.325674 0.149981 0.014924 14 O 2 Y 0.109902 0.061116 -0.070178 0.446980 -0.068199 15 O 2 Z 0.367316 0.395470 -0.234550 0.074512 0.041127 16 O 2 X 0.688070 -0.475348 -0.745789 -0.056457 -0.050678 17 O 2 Y -0.148269 0.166391 0.160706 -0.964916 0.212229 18 O 2 Z -0.495547 -0.709808 0.537116 0.210314 -0.133866 19 O 3 S 0.000000 0.016468 0.000000 0.000747 -0.084288 20 O 3 S 0.000000 -0.078119 0.000000 0.024983 0.972631 21 O 3 S 0.000000 0.129957 0.000000 -0.781769 -0.790019 22 O 3 X 0.510015 -0.071855 0.325689 0.281215 0.038352 23 O 3 Y -0.109900 -0.491480 -0.070181 0.197244 -0.033199 24 O 3 Z -0.367312 0.047281 -0.234561 0.331454 0.063185 25 O 3 X -0.688051 -0.040730 -0.745807 -0.574871 -0.118838 26 O 3 Y 0.148264 0.815792 0.160710 0.021681 0.110388 27 O 3 Z 0.495533 -0.300640 0.537129 -0.804699 -0.198036 26 27 1.8980 1.9533 A A 1 O 1 S -0.000001 0.050126 2 O 1 S 0.000052 -1.877607 3 O 1 S -0.000110 4.428297 4 O 1 X -0.022899 -0.017097 5 O 1 Y -0.034214 0.032532 6 O 1 Z -0.021559 -0.033473 7 O 1 X -0.964557 -0.408304 8 O 1 Y -1.441115 0.776967 9 O 1 Z -0.908109 -0.799403 10 O 2 S -0.065872 -0.016573 11 O 2 S 1.435900 0.715302 12 O 2 S -2.815555 -2.118623 13 O 2 X 0.020965 -0.128564 14 O 2 Y 0.048498 -0.113972 15 O 2 Z 0.014600 -0.144411 16 O 2 X -0.655460 -0.526619 17 O 2 Y -0.214089 -0.405457 18 O 2 Z -0.846055 -0.609900 19 O 3 S 0.065874 -0.016569 20 O 3 S -1.435942 0.715219 21 O 3 S 2.815662 -2.118443 22 O 3 X 0.031072 0.082582 23 O 3 Y 0.029245 0.201486 24 O 3 Z 0.034393 0.054381 25 O 3 X -0.204994 0.302109 26 O 3 Y -1.071475 0.832641 27 O 3 Z 0.035953 0.170353 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.66 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -446.4611324187 TWO ELECTRON ENERGY = 152.4275815966 NUCLEAR REPULSION ENERGY = 69.8253369467 ------------------ TOTAL ENERGY = -224.2082138755 ELECTRON-ELECTRON POTENTIAL ENERGY = 152.4275815966 NUCLEUS-ELECTRON POTENTIAL ENERGY = -671.0510623611 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.8253369467 ------------------ TOTAL POTENTIAL ENERGY = -448.7981438179 TOTAL KINETIC ENERGY = 224.5899299424 VIRIAL RATIO (V/T) = 1.9983003865 --------------------------------------- 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 2.000254 -0.000295 -0.000289 1.293301 0.408815 2 -0.000127 1.024033 0.976259 0.353361 0.795580 3 -0.000127 0.976262 1.024030 0.353338 0.795605 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.786268 1.004089 1.256653 0.582912 0.042314 2 0.606869 0.497963 0.371679 0.708551 0.978842 3 0.606863 0.497948 0.371668 0.708538 0.978844 11 12 2.000000 2.000000 1 0.386761 0.000000 2 0.806608 0.999985 3 0.806631 1.000015 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00006 1.99365 2 O 1 S 1.01671 0.91587 3 O 1 S 0.82638 0.64049 4 O 1 X 0.98108 0.90259 5 O 1 Y 1.15649 1.08135 6 O 1 Z 1.13096 1.05771 7 O 1 X 0.26527 0.38608 8 O 1 Y 0.13810 0.36519 9 O 1 Z 0.24572 0.39006 10 O 2 S 2.00007 1.99506 11 O 2 S 1.00329 0.96015 12 O 2 S 0.96134 0.80414 13 O 2 X 0.88985 0.84830 14 O 2 Y 1.39175 1.33175 15 O 2 Z 0.91636 0.87673 16 O 2 X 0.28616 0.41386 17 O 2 Y 0.43304 0.50633 18 O 2 Z 0.23774 0.39717 19 O 3 S 2.00007 1.99506 20 O 3 S 1.00329 0.96015 21 O 3 S 0.96134 0.80414 22 O 3 X 1.10719 1.05424 23 O 3 Y 0.77378 0.74620 24 O 3 Z 1.31699 1.25634 25 O 3 X 0.39838 0.47283 26 O 3 Y 0.11398 0.33868 27 O 3 Z 0.44459 0.50586 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7227291 2 0.0190268 8.2081415 3 0.0190278 -0.1075657 8.2081514 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.760784 0.239216 7.733000 0.267000 2 O 8.119603 -0.119603 8.133494 -0.133494 3 O 8.119614 -0.119614 8.133505 -0.133505 ------------------------------- 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 1.182 1 3 1.251 1.182 2 3 2.162 0.399 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.364 2.364 0.000 2 O 1.581 1.581 0.000 3 O 1.581 1.581 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) 0.237134 -0.451400 0.464322 0.689630 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.57% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 98.57% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 145/ 106 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 6649 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 98.75% NSERCH= 0 ENERGY= -224.2082139 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0030982 0.0058933 -0.0060652 2 O 8.0 0.0064090 0.0043135 0.0076084 3 O 8.0 -0.0033108 -0.0102068 -0.0015432 MAXIMUM GRADIENT = 0.0102068 RMS GRADIENT = 0.0059274 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.025606 RADIUS OF STEP TAKEN= 0.02561 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9877611820 0.0047397566 1.6190247767 O 8.0 1.2316735616 -0.3789171953 0.6839834232 O 8.0 2.3046852564 1.2241974387 1.6942118001 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2622058 * 1.2622088 * 2 O 1.2622058 * 0.0000000 2.1775886 * 3 O 1.2622088 * 2.1775886 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 98.75% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 98.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+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 -224.2081092150 -224.2081092150 0.005375356 0.005537123 68750 136 2 1 0 -224.2083235139 -0.0002142990 0.002991213 0.001758101 68541 226 3 2 0 -224.2083422181 -0.0000187042 0.001318421 0.001167273 68498 247 4 3 0 -224.2083465517 -0.0000043335 0.000539378 0.000286992 68172 341 5 4 0 -224.2083474398 -0.0000008882 0.000405697 0.000141105 68030 379 6 5 0 -224.2083477243 -0.0000002845 0.000190572 0.000052832 67743 462 7 6 0 -224.2083477649 -0.0000000406 0.000024473 0.000013427 67298 569 8 7 0 -224.2083477670 -0.0000000021 0.000010207 0.000004062 66495 704 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -224.2083477670 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 99.23% NSERCH= 1 ENERGY= -224.2083478 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0020469 -0.0038952 0.0040076 2 O 8.0 -0.0022487 0.0001169 -0.0031573 3 O 8.0 0.0002018 0.0037784 -0.0008503 MAXIMUM GRADIENT = 0.0040076 RMS GRADIENT = 0.0026978 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001338915 PREDICTED ENERGY CHANGE WAS -0.0002266675 RATIO= 0.591 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.040272 RADIUS OF STEP TAKEN= 0.04027 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9829425149 0.0139107313 1.6095900560 O 8.0 1.2296804240 -0.3900800665 0.6845558911 O 8.0 2.3114970611 1.2261893352 1.7030740529 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2594842 * 1.2594867 * 2 O 1.2594842 * 0.0000000 2.1954574 * 3 O 1.2594867 * 2.1954574 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 99.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 99.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+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 -224.2077193719 -224.2077193719 0.007604751 0.005660112 68746 136 2 1 0 -224.2081014595 -0.0003820876 0.005622300 0.002323510 68526 230 3 2 0 -224.2081980878 -0.0000966283 0.001694653 0.000919488 68547 227 4 3 0 -224.2082037686 -0.0000056808 0.000802182 0.000625156 68398 272 5 4 0 -224.2082065556 -0.0000027870 0.000163947 0.000107379 68049 383 6 5 0 -224.2082066595 -0.0000001038 0.000059652 0.000031925 67429 532 7 6 0 -224.2082066728 -0.0000000133 0.000046724 0.000019459 66976 621 8 7 0 -224.2082066758 -0.0000000030 0.000018118 0.000005948 66739 688 9 8 0 -224.2082066762 -0.0000000004 0.000007887 0.000006064 66283 742 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -224.2082066762 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.44 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 99.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 99.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 99.46% NSERCH= 2 ENERGY= -224.2082067 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0025265 0.0047961 -0.0049430 2 O 8.0 -0.0007608 -0.0054226 0.0005661 3 O 8.0 0.0032872 0.0006265 0.0043769 MAXIMUM GRADIENT = 0.0054226 RMS GRADIENT = 0.0035665 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001410908 PREDICTED ENERGY CHANGE WAS -0.0000762149 RATIO= -1.851 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.034875 RADIUS OF STEP TAKEN= 0.03488 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9863154310 0.0074927349 1.6161936466 O 8.0 1.2328760640 -0.3795768161 0.6858504648 O 8.0 2.3049285050 1.2221040812 1.6951758886 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2581861 * 1.2581865 * 2 O 1.2581861 * 0.0000000 2.1756415 * 3 O 1.2581865 * 2.1756415 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 99.46% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 99.46% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+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 -224.2080882770 -224.2080882770 0.005865330 0.004582359 68750 136 2 1 0 -224.2083145346 -0.0002262576 0.004538230 0.002024295 68521 238 3 2 0 -224.2083781989 -0.0000636643 0.001012379 0.000461443 68516 237 4 3 0 -224.2083810100 -0.0000028111 0.000529220 0.000214517 68296 311 5 4 0 -224.2083814214 -0.0000004114 0.000183163 0.000149087 68145 372 6 5 0 -224.2083815483 -0.0000001269 0.000041940 0.000014280 67588 499 7 6 0 -224.2083815500 -0.0000000017 0.000021598 0.000014837 66870 653 8 7 0 -224.2083815517 -0.0000000017 0.000004917 0.000002972 66347 740 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 0.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -224.2083815517 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 99.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 99.56% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 99.57% NSERCH= 3 ENERGY= -224.2083816 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0002756 0.0005236 -0.0005394 2 O 8.0 0.0005833 0.0004037 0.0006891 3 O 8.0 -0.0003077 -0.0009273 -0.0001498 MAXIMUM GRADIENT = 0.0009273 RMS GRADIENT = 0.0005371 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001748755 PREDICTED ENERGY CHANGE WAS -0.0001788802 RATIO= 0.978 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002465 RADIUS OF STEP TAKEN= 0.00247 CURRENT TRUST RADIUS= 0.06975 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9864129752 0.0073075352 1.6163844993 O 8.0 1.2323890599 -0.3801388594 0.6853424210 O 8.0 2.3053179649 1.2228513241 1.6954930796 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2591688 * 1.2591685 * 2 O 1.2591688 * 0.0000000 2.1774201 * 3 O 1.2591685 * 2.1774201 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 99.57% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 99.57% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+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 -224.2083812721 -224.2083812721 0.000461895 0.000476766 68749 136 2 1 0 -224.2083827347 -0.0000014625 0.000222036 0.000135424 67972 380 3 2 0 -224.2083828702 -0.0000001356 0.000116636 0.000101471 67764 428 4 3 0 -224.2083829011 -0.0000000308 0.000049631 0.000027243 67076 603 5 4 0 -224.2083829081 -0.0000000070 0.000033802 0.000010472 66756 637 6 5 0 -224.2083829098 -0.0000000017 0.000013080 0.000003876 66343 732 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 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 -224.2083829098 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.29 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.62% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 99.27% NSERCH= 4 ENERGY= -224.2083829 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000960 -0.0001834 0.0001881 2 O 8.0 -0.0001568 -0.0000709 -0.0001965 3 O 8.0 0.0000609 0.0002543 0.0000084 MAXIMUM GRADIENT = 0.0002543 RMS GRADIENT = 0.0001545 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013581 PREDICTED ENERGY CHANGE WAS -0.0000018407 RATIO= 0.738 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000468 RADIUS OF STEP TAKEN= 0.00047 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9863708067 0.0073880911 1.6163018456 O 8.0 1.2324785901 -0.3800768154 0.6854481706 O 8.0 2.3052706032 1.2227087243 1.6954699837 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2589564 * 1.2589555 * 2 O 1.2589564 * 0.0000000 2.1771422 * 3 O 1.2589555 * 2.1771422 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 99.27% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 99.64% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+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 -224.2083829327 -224.2083829327 0.000098451 0.000101053 68749 136 2 1 0 -224.2083830074 -0.0000000747 0.000055463 0.000033118 67329 537 3 2 0 -224.2083830134 -0.0000000060 0.000024635 0.000021937 66926 613 4 3 0 -224.2083830151 -0.0000000016 0.000010384 0.000004947 66231 738 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -224.2083830151 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 99.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 99.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.67% NSERCH= 5 ENERGY= -224.2083830 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000019 0.0000031 -0.0000036 2 O 8.0 -0.0000002 -0.0000032 0.0000007 3 O 8.0 0.0000021 0.0000001 0.0000029 MAXIMUM GRADIENT = 0.0000036 RMS GRADIENT = 0.0000024 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 1.9863708067 0.0073880911 1.6163018456 O 8.0 1.2324785901 -0.3800768154 0.6854481706 O 8.0 2.3052706032 1.2227087243 1.6954699837 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 3 O 1 O 0.0000000 1.2589564 * 1.2589555 * 2 O 1.2589564 * 0.0000000 2.1771422 * 3 O 1.2589555 * 2.1771422 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 69.3581425169 ELECTRONIC ENERGY = -293.5665255320 TOTAL ENERGY = -224.2083830151 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.9015 -20.7183 -20.7182 -1.8026 -1.4716 A A A A A 1 O 1 S -0.999786 -0.000079 -0.003002 -0.191128 0.000000 2 O 1 S 0.000519 0.000018 0.000673 0.430140 0.000001 3 O 1 S -0.002621 -0.000047 -0.001793 0.324250 0.000000 4 O 1 X 0.000622 -0.000039 -0.000027 -0.049020 0.165781 5 O 1 Y -0.001183 -0.000056 0.000055 0.093292 0.247682 6 O 1 Z 0.001217 -0.000038 -0.000054 -0.095977 0.156081 7 O 1 X -0.000159 0.000595 0.000238 -0.011415 -0.003375 8 O 1 Y 0.000302 0.000867 -0.000506 0.021724 -0.005042 9 O 1 Z -0.000310 0.000567 0.000482 -0.022350 -0.003178 10 O 2 S -0.002036 0.725444 0.688036 -0.097682 0.155779 11 O 2 S -0.000274 -0.000586 -0.000495 0.220756 -0.343041 12 O 2 S 0.000627 0.002111 0.001873 0.104431 -0.311754 13 O 2 X -0.000111 0.000807 0.000792 0.072989 -0.067073 14 O 2 Y -0.000021 0.000478 0.000458 0.046845 -0.020409 15 O 2 Z -0.000148 0.000977 0.000963 0.087330 -0.087025 16 O 2 X 0.000280 0.000009 -0.000012 -0.005134 -0.019382 17 O 2 Y 0.000051 -0.000179 0.000097 -0.005871 -0.007255 18 O 2 Z 0.000373 0.000066 -0.000046 -0.005372 -0.024741 19 O 3 S -0.002036 -0.688036 0.725444 -0.097682 -0.155778 20 O 3 S -0.000274 0.000559 -0.000525 0.220756 0.343040 21 O 3 S 0.000627 -0.002009 0.001982 0.104430 0.311753 22 O 3 X 0.000026 0.000359 -0.000384 -0.036369 -0.020093 23 O 3 Y 0.000183 0.001224 -0.001338 -0.116540 -0.109820 24 O 3 Z -0.000019 0.000132 -0.000134 -0.015629 0.004959 25 O 3 X -0.000064 -0.000107 -0.000050 0.004075 -0.006606 26 O 3 Y -0.000462 0.000038 0.000031 0.007887 -0.031571 27 O 3 Z 0.000050 -0.000160 -0.000079 0.003298 0.000274 6 7 8 9 10 -1.0880 -0.8465 -0.8027 -0.8000 -0.5822 A A A A A 1 O 1 S 0.151616 -0.010178 0.000000 0.000000 0.000001 2 O 1 S -0.366889 0.027715 0.000000 0.000001 -0.000002 3 O 1 S -0.418105 -0.022496 0.000000 0.000001 -0.000004 4 O 1 X -0.071688 0.196352 -0.460382 0.244183 0.063548 5 O 1 Y 0.136436 -0.373682 0.099205 0.364820 0.094954 6 O 1 Z -0.140362 0.384442 0.331566 0.229894 0.059826 7 O 1 X -0.013227 0.073635 -0.189545 0.054311 -0.022141 8 O 1 Y 0.025173 -0.140138 0.040844 0.081143 -0.033074 9 O 1 Z -0.025897 0.144172 0.136510 0.051133 -0.020847 10 O 2 S -0.135844 -0.057445 0.000000 -0.083359 -0.007610 11 O 2 S 0.307529 0.117978 0.000000 0.186559 0.022801 12 O 2 S 0.353562 0.234879 0.000000 0.273098 -0.017745 13 O 2 X -0.064784 -0.092671 -0.241504 -0.204495 -0.058693 14 O 2 Y 0.015815 -0.298624 0.052040 0.029886 -0.558682 15 O 2 Z -0.094685 -0.039325 0.173931 -0.292884 0.085664 16 O 2 X -0.002961 -0.010733 -0.081663 -0.061592 -0.037161 17 O 2 Y 0.013013 -0.079032 0.017597 0.008169 -0.250350 18 O 2 Z -0.008005 0.008744 0.058814 -0.087965 0.023307 19 O 3 S -0.135844 -0.057445 0.000000 0.083360 0.007610 20 O 3 S 0.307530 0.117976 0.000000 -0.186561 -0.022801 21 O 3 S 0.353562 0.234876 0.000000 -0.273102 0.017741 22 O 3 X -0.001509 0.186966 -0.241503 -0.007035 -0.335968 23 O 3 Y 0.110349 0.119160 0.052040 -0.345916 -0.030980 24 O 3 Z -0.035112 0.223951 0.173930 0.093730 -0.457225 25 O 3 X -0.007305 0.047820 -0.081663 -0.002609 -0.151857 26 O 3 Y 0.006523 0.008448 0.017597 -0.104086 -0.032060 27 O 3 Z -0.012094 0.063871 0.058813 0.027520 -0.201262 11 12 13 14 15 -0.5543 -0.4960 -0.0599 0.2682 0.3705 A A A A A 1 O 1 S 0.036322 0.000000 0.000000 -0.129648 0.000001 2 O 1 S -0.073160 0.000000 0.000000 0.275904 -0.000002 3 O 1 S -0.166411 0.000000 0.000000 1.361300 -0.000014 4 O 1 X -0.139759 0.000001 -0.442011 -0.133321 -0.291698 5 O 1 Y 0.265978 0.000000 0.095247 0.253721 -0.435809 6 O 1 Z -0.273637 -0.000001 0.318336 -0.261031 -0.274630 7 O 1 X -0.062513 0.000000 -0.318554 -0.214786 -0.710999 8 O 1 Y 0.118974 0.000000 0.068644 0.408756 -1.062263 9 O 1 Z -0.122398 0.000000 0.229422 -0.420532 -0.669395 10 O 2 S 0.003585 0.000000 0.000000 0.058254 0.078051 11 O 2 S 0.008350 0.000000 0.000000 -0.112453 -0.138964 12 O 2 S -0.060366 0.000000 0.000000 -0.569481 -1.017604 13 O 2 X 0.134350 -0.423560 0.345457 -0.254696 -0.194507 14 O 2 Y -0.384781 0.091271 -0.074441 -0.205729 -0.003966 15 O 2 Z 0.301673 0.305047 -0.248798 -0.292092 -0.268888 16 O 2 X 0.045185 -0.233779 0.267673 -0.396800 -0.534901 17 O 2 Y -0.207259 0.050376 -0.057680 -0.322506 -0.127612 18 O 2 Z 0.124751 0.168367 -0.192778 -0.454465 -0.704532 19 O 3 S 0.003585 0.000000 0.000000 0.058253 -0.078052 20 O 3 S 0.008351 0.000000 0.000000 -0.112451 0.138966 21 O 3 S -0.060368 0.000000 0.000000 -0.569469 1.017617 22 O 3 X 0.210364 0.423559 0.345458 0.151790 -0.025761 23 O 3 Y -0.271234 -0.091270 -0.074441 0.401568 -0.325124 24 O 3 Z 0.373246 -0.305046 -0.248798 0.090611 0.061508 25 O 3 X 0.116584 0.233779 0.267675 0.237651 -0.139550 26 O 3 Y -0.100596 -0.050376 -0.057680 0.625376 -0.880047 27 O 3 Z 0.191975 -0.168367 -0.192779 0.142867 0.069545 16 17 18 19 20 0.7211 0.7548 0.7628 0.7849 0.8533 A A A A A 1 O 1 S -0.017553 0.000000 0.000000 -0.001138 0.000000 2 O 1 S -0.052722 0.000000 0.000000 -0.023600 -0.000001 3 O 1 S 1.176190 0.000000 -0.000002 0.442914 0.000004 4 O 1 X 0.244446 -0.477820 0.370516 -0.023068 -0.044098 5 O 1 Y -0.465209 0.102963 0.553572 0.043886 -0.065879 6 O 1 Z 0.478606 0.344125 0.348834 -0.045160 -0.041519 7 O 1 X -0.458167 0.507975 -0.850099 -0.107712 -0.024572 8 O 1 Y 0.871937 -0.109461 -1.270086 0.205029 -0.036719 9 O 1 Z -0.897052 -0.365843 -0.800356 -0.210903 -0.023132 10 O 2 S -0.003736 0.000000 0.023130 -0.013416 0.009276 11 O 2 S 0.149349 0.000000 -0.044109 0.153601 0.017163 12 O 2 S -0.706944 0.000000 -0.872187 -0.278801 -0.143113 13 O 2 X 0.237609 -0.384634 0.247262 0.060900 0.288067 14 O 2 Y 0.048946 0.082883 0.311318 0.602145 -0.259555 15 O 2 Z 0.315277 0.277013 0.250177 -0.095603 0.477642 16 O 2 X -0.428636 0.313251 -0.453290 -0.141237 -0.466096 17 O 2 Y -0.356049 -0.067501 -0.307179 -0.790972 0.308147 18 O 2 Z -0.488634 -0.225603 -0.537488 0.040551 -0.739375 19 O 3 S -0.003736 0.000000 -0.023130 -0.013415 -0.009275 20 O 3 S 0.149350 0.000000 0.044109 0.153600 -0.017164 21 O 3 S -0.706929 0.000000 0.872193 -0.278824 0.143116 22 O 3 X -0.057428 -0.384632 0.213050 -0.361834 -0.118117 23 O 3 Y -0.391846 0.082882 0.376418 -0.029439 0.513466 24 O 3 Z 0.037502 0.277011 0.183196 -0.493601 -0.317636 25 O 3 X 0.261231 0.313247 -0.235425 0.482676 0.125283 26 O 3 Y 0.674623 -0.067500 -0.721797 0.141192 -0.817327 27 O 3 Z 0.160872 -0.225600 -0.110926 0.627953 0.418503 21 22 0.8858 0.8956 A A 1 O 1 S 0.000000 -0.036753 2 O 1 S 0.000000 0.241616 3 O 1 S 0.000000 -0.809169 4 O 1 X -0.000008 0.141173 5 O 1 Y 0.000002 -0.268672 6 O 1 Z 0.000006 0.276407 7 O 1 X 0.000017 -0.326735 8 O 1 Y -0.000004 0.621821 9 O 1 Z -0.000012 -0.639723 10 O 2 S 0.000000 -0.017236 11 O 2 S 0.000000 0.085990 12 O 2 S 0.000000 -0.137389 13 O 2 X 0.510213 -0.294875 14 O 2 Y -0.109943 -0.054714 15 O 2 Z -0.367454 -0.393065 16 O 2 X -0.686124 0.470829 17 O 2 Y 0.147849 -0.171682 18 O 2 Z 0.494145 0.705117 19 O 3 S 0.000000 -0.017236 20 O 3 S 0.000000 0.085990 21 O 3 S 0.000000 -0.137384 22 O 3 X -0.510206 0.067723 23 O 3 Y 0.109942 0.487027 24 O 3 Z 0.367450 -0.051685 25 O 3 X 0.686105 0.044371 26 O 3 Y -0.147845 -0.808837 27 O 3 Z -0.494132 0.303615 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -445.5694547988 TWO ELECTRON ENERGY = 152.0029292668 NUCLEAR REPULSION ENERGY = 69.3581425169 ------------------ TOTAL ENERGY = -224.2083830151 ELECTRON-ELECTRON POTENTIAL ENERGY = 152.0029292668 NUCLEUS-ELECTRON POTENTIAL ENERGY = -670.0996569821 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.3581425169 ------------------ TOTAL POTENTIAL ENERGY = -448.7385851984 TOTAL KINETIC ENERGY = 224.5302021833 VIRIAL RATIO (V/T) = 1.9985666999 --------------------------------------- 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 2.000247 -0.000288 -0.000276 1.293782 0.399385 2 -0.000123 1.053044 0.947238 0.353109 0.800309 3 -0.000123 0.947243 1.053039 0.353108 0.800306 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.775866 1.020974 1.253129 0.595661 0.042158 2 0.612067 0.489517 0.373437 0.702165 0.978952 3 0.612067 0.489509 0.373434 0.702174 0.978889 11 12 2.000000 2.000000 1 0.386414 0.000000 2 0.806759 1.000001 3 0.806826 0.999999 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00007 1.99370 2 O 1 S 1.01683 0.91803 3 O 1 S 0.83048 0.64466 4 O 1 X 0.97706 0.89901 5 O 1 Y 1.15462 1.07931 6 O 1 Z 1.12783 1.05470 7 O 1 X 0.26810 0.38795 8 O 1 Y 0.14260 0.36707 9 O 1 Z 0.24946 0.39209 10 O 2 S 2.00008 1.99510 11 O 2 S 1.00483 0.96245 12 O 2 S 0.96108 0.80661 13 O 2 X 0.88675 0.84491 14 O 2 Y 1.38946 1.32944 15 O 2 Z 0.91279 0.87272 16 O 2 X 0.28833 0.41518 17 O 2 Y 0.43295 0.50694 18 O 2 Z 0.24021 0.39839 19 O 3 S 2.00008 1.99510 20 O 3 S 1.00483 0.96245 21 O 3 S 0.96108 0.80661 22 O 3 X 1.10574 1.05273 23 O 3 Y 0.76680 0.73854 24 O 3 Z 1.31646 1.25581 25 O 3 X 0.39965 0.47409 26 O 3 Y 0.11643 0.33941 27 O 3 Z 0.44541 0.50699 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.7244154 2 0.0213185 8.1990634 3 0.0213188 -0.1039057 8.1990580 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 7.767053 0.232947 7.736523 0.263477 2 O 8.116476 -0.116476 8.131741 -0.131741 3 O 8.116471 -0.116471 8.131736 -0.131736 ------------------------------- 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 1.259 1.183 1 3 1.259 1.183 2 3 2.177 0.399 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.367 2.367 0.000 2 O 1.583 1.583 0.000 3 O 1.583 1.583 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) 0.231279 -0.440115 0.452815 0.672483 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.67% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -224.2083830151 -1.919305110E-06 3.133775869E-06-3.602591450E-06-2.280347706E-07-3.248164193E-06 6.551885506E-07 2.147348012E-06 1.143908254E-07 2.947417713E-06 2.312787042E-01-4.401152466E-01 4.528151575E-01 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 99.67% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 23 17:53:30 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 2.988 + 0.54 = 3.43 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 428 Feb 23 17:53 .//../../Users/students/gamessqd/O3_DZV_1_29.F05 -rw-r--r-- 1 students staff 1112480 Feb 23 17:53 .//../../Users/students/gamessqd/O3_DZV_1_29.F10 -rw-r--r-- 1 students staff 59512 Feb 23 17:53 .//../../Users/students/gamessqd/O3_DZV_1_29.dat -rw-r--r-- 1 students staff 428 Feb 23 17:53 .//../../Users/students/gamessqd/O3_DZV_1_29.inp -rw-r--r-- 1 students staff 81996 Feb 23 17:53 .//../../Users/students/gamessqd/O3_DZV_1_29.log Wed Feb 23 17:53:33 CST 2011 3.070u 0.113s 0:06.24 50.9% 0+0k 0+11io 0pf+0w