----- GAMESS execution script ----- This job is running on host ChemLab03.local under operating system Darwin at Wed Feb 23 18:01:02 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 14787436 140911556 9% / cp ../../Users/students/gamessqd/O2_631G_1_32.inp .//../../Users/students/gamessqd/O2_631G_1_32.F05 unset echo setenv ERICFMT .//ericfmt.dat setenv MCPPATH .//mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP .//../../Users/students/gamessqd/O2_631G_1_32.efp setenv GAMMA .//../../Users/students/gamessqd/O2_631G_1_32.gamma setenv TRAJECT .//../../Users/students/gamessqd/O2_631G_1_32.trj setenv RESTART .//../../Users/students/gamessqd/O2_631G_1_32.rst setenv INPUT .//../../Users/students/gamessqd/O2_631G_1_32.F05 setenv PUNCH .//../../Users/students/gamessqd/O2_631G_1_32.dat setenv AOINTS .//../../Users/students/gamessqd/O2_631G_1_32.F08 setenv MOINTS .//../../Users/students/gamessqd/O2_631G_1_32.F09 setenv DICTNRY .//../../Users/students/gamessqd/O2_631G_1_32.F10 setenv DRTFILE .//../../Users/students/gamessqd/O2_631G_1_32.F11 setenv CIVECTR .//../../Users/students/gamessqd/O2_631G_1_32.F12 setenv CASINTS .//../../Users/students/gamessqd/O2_631G_1_32.F13 setenv CIINTS .//../../Users/students/gamessqd/O2_631G_1_32.F14 setenv WORK15 .//../../Users/students/gamessqd/O2_631G_1_32.F15 setenv WORK16 .//../../Users/students/gamessqd/O2_631G_1_32.F16 setenv CSFSAVE .//../../Users/students/gamessqd/O2_631G_1_32.F17 setenv FOCKDER .//../../Users/students/gamessqd/O2_631G_1_32.F18 setenv WORK19 .//../../Users/students/gamessqd/O2_631G_1_32.F19 setenv DASORT .//../../Users/students/gamessqd/O2_631G_1_32.F20 setenv DFTINTS .//../../Users/students/gamessqd/O2_631G_1_32.F21 setenv DFTGRID .//../../Users/students/gamessqd/O2_631G_1_32.F22 setenv JKFILE .//../../Users/students/gamessqd/O2_631G_1_32.F23 setenv ORDINT .//../../Users/students/gamessqd/O2_631G_1_32.F24 setenv EFPIND .//../../Users/students/gamessqd/O2_631G_1_32.F25 setenv PCMDATA .//../../Users/students/gamessqd/O2_631G_1_32.F26 setenv PCMINTS .//../../Users/students/gamessqd/O2_631G_1_32.F27 setenv SVPWRK1 .//../../Users/students/gamessqd/O2_631G_1_32.F26 setenv SVPWRK2 .//../../Users/students/gamessqd/O2_631G_1_32.F27 setenv COSCAV .//../../Users/students/gamessqd/O2_631G_1_32.F26 setenv COSDATA ~students/scr/../../Users/students/gamessqd/O2_631G_1_32.cosmo setenv COSPOT ~students/scr/../../Users/students/gamessqd/O2_631G_1_32.pot setenv MLTPL .//../../Users/students/gamessqd/O2_631G_1_32.F28 setenv MLTPLT .//../../Users/students/gamessqd/O2_631G_1_32.F29 setenv DAFL30 .//../../Users/students/gamessqd/O2_631G_1_32.F30 setenv SOINTX .//../../Users/students/gamessqd/O2_631G_1_32.F31 setenv SOINTY .//../../Users/students/gamessqd/O2_631G_1_32.F32 setenv SOINTZ .//../../Users/students/gamessqd/O2_631G_1_32.F33 setenv SORESC .//../../Users/students/gamessqd/O2_631G_1_32.F34 setenv GCILIST .//../../Users/students/gamessqd/O2_631G_1_32.F37 setenv HESSIAN .//../../Users/students/gamessqd/O2_631G_1_32.F38 setenv QMMMTEI .//../../Users/students/gamessqd/O2_631G_1_32.F39 setenv SOCCDAT .//../../Users/students/gamessqd/O2_631G_1_32.F40 setenv AABB41 .//../../Users/students/gamessqd/O2_631G_1_32.F41 setenv BBAA42 .//../../Users/students/gamessqd/O2_631G_1_32.F42 setenv BBBB43 .//../../Users/students/gamessqd/O2_631G_1_32.F43 setenv MCQD50 .//../../Users/students/gamessqd/O2_631G_1_32.F50 setenv MCQD51 .//../../Users/students/gamessqd/O2_631G_1_32.F51 setenv MCQD52 .//../../Users/students/gamessqd/O2_631G_1_32.F52 setenv MCQD53 .//../../Users/students/gamessqd/O2_631G_1_32.F53 setenv MCQD54 .//../../Users/students/gamessqd/O2_631G_1_32.F54 setenv MCQD55 .//../../Users/students/gamessqd/O2_631G_1_32.F55 setenv MCQD56 .//../../Users/students/gamessqd/O2_631G_1_32.F56 setenv MCQD57 .//../../Users/students/gamessqd/O2_631G_1_32.F57 setenv MCQD58 .//../../Users/students/gamessqd/O2_631G_1_32.F58 setenv MCQD59 .//../../Users/students/gamessqd/O2_631G_1_32.F59 setenv MCQD60 .//../../Users/students/gamessqd/O2_631G_1_32.F60 setenv MCQD61 .//../../Users/students/gamessqd/O2_631G_1_32.F61 setenv MCQD62 .//../../Users/students/gamessqd/O2_631G_1_32.F62 setenv MCQD63 .//../../Users/students/gamessqd/O2_631G_1_32.F63 setenv MCQD64 .//../../Users/students/gamessqd/O2_631G_1_32.F64 setenv NMRINT1 .//../../Users/students/gamessqd/O2_631G_1_32.F61 setenv NMRINT2 .//../../Users/students/gamessqd/O2_631G_1_32.F62 setenv NMRINT3 .//../../Users/students/gamessqd/O2_631G_1_32.F63 setenv NMRINT4 .//../../Users/students/gamessqd/O2_631G_1_32.F64 setenv NMRINT5 .//../../Users/students/gamessqd/O2_631G_1_32.F65 setenv NMRINT6 .//../../Users/students/gamessqd/O2_631G_1_32.F66 setenv DCPHFH2 .//../../Users/students/gamessqd/O2_631G_1_32.F67 setenv DCPHF21 .//../../Users/students/gamessqd/O2_631G_1_32.F68 setenv ELNUINT .//../../Users/students/gamessqd/O2_631G_1_32.F67 setenv NUNUINT .//../../Users/students/gamessqd/O2_631G_1_32.F68 setenv GVVPT .//../../Users/students/gamessqd/O2_631G_1_32.F69 setenv NUMOIN .//../../Users/students/gamessqd/O2_631G_1_32.F69 setenv NUMOCAS .//../../Users/students/gamessqd/O2_631G_1_32.F70 setenv NUELMO .//../../Users/students/gamessqd/O2_631G_1_32.F71 setenv NUELCAS .//../../Users/students/gamessqd/O2_631G_1_32.F72 setenv RIVMAT .//../../Users/students/gamessqd/O2_631G_1_32.F51 setenv RIT2A .//../../Users/students/gamessqd/O2_631G_1_32.F52 setenv RIT3A .//../../Users/students/gamessqd/O2_631G_1_32.F53 setenv RIT2B .//../../Users/students/gamessqd/O2_631G_1_32.F54 setenv RIT3B .//../../Users/students/gamessqd/O2_631G_1_32.F55 setenv GMCREF .//../../Users/students/gamessqd/O2_631G_1_32.F70 setenv GMCO2R .//../../Users/students/gamessqd/O2_631G_1_32.F71 setenv GMCROC .//../../Users/students/gamessqd/O2_631G_1_32.F72 setenv GMCOOC .//../../Users/students/gamessqd/O2_631G_1_32.F73 setenv GMCCC0 .//../../Users/students/gamessqd/O2_631G_1_32.F74 setenv GMCHMA .//../../Users/students/gamessqd/O2_631G_1_32.F75 setenv GMCEI1 .//../../Users/students/gamessqd/O2_631G_1_32.F76 setenv GMCEI2 .//../../Users/students/gamessqd/O2_631G_1_32.F77 setenv GMCEOB .//../../Users/students/gamessqd/O2_631G_1_32.F78 setenv GMCEDT .//../../Users/students/gamessqd/O2_631G_1_32.F79 setenv GMCERF .//../../Users/students/gamessqd/O2_631G_1_32.F80 setenv GMCHCR .//../../Users/students/gamessqd/O2_631G_1_32.F81 setenv GMCGJK .//../../Users/students/gamessqd/O2_631G_1_32.F82 setenv GMCGAI .//../../Users/students/gamessqd/O2_631G_1_32.F83 setenv GMCGEO .//../../Users/students/gamessqd/O2_631G_1_32.F84 setenv GMCTE1 .//../../Users/students/gamessqd/O2_631G_1_32.F85 setenv GMCTE2 .//../../Users/students/gamessqd/O2_631G_1_32.F86 setenv GMCHEF .//../../Users/students/gamessqd/O2_631G_1_32.F87 setenv GMCMOL .//../../Users/students/gamessqd/O2_631G_1_32.F88 setenv GMCMOS .//../../Users/students/gamessqd/O2_631G_1_32.F89 setenv GMCWGT .//../../Users/students/gamessqd/O2_631G_1_32.F90 setenv GMCRM2 .//../../Users/students/gamessqd/O2_631G_1_32.F91 setenv GMCRM1 .//../../Users/students/gamessqd/O2_631G_1_32.F92 setenv GMCR00 .//../../Users/students/gamessqd/O2_631G_1_32.F93 setenv GMCRP1 .//../../Users/students/gamessqd/O2_631G_1_32.F94 setenv GMCRP2 .//../../Users/students/gamessqd/O2_631G_1_32.F95 setenv GMCVEF .//../../Users/students/gamessqd/O2_631G_1_32.F96 setenv GMCDIN .//../../Users/students/gamessqd/O2_631G_1_32.F97 setenv GMC2SZ .//../../Users/students/gamessqd/O2_631G_1_32.F98 setenv GMCCCS .//../../Users/students/gamessqd/O2_631G_1_32.F99 unset echo .//ddikick.x .//gamess.Oct12010R1.x ../../Users/students/gamessqd/O2_631G_1_32 -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/O2_631G_1_32 ****************************************************** * 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 18:01:02 2011 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.4.2 INPUT CARD> $CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=30 MULT=3 $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>O2_631G_1.inp INPUT CARD>C1 INPUT CARD>O 8.0 0.61979 0.00000 0.00000 INPUT CARD>O 8.0 -0.61979 0.00000 0.00000 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 --------- O2_631G_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 1.1712332699 0.0000000000 0.0000000000 O 8.0 -1.1712332699 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2395800 * 2 O 1.2395800 * 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 TOTAL NUMBER OF BASIS SET SHELLS = 6 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 18 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 27.3216282542 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 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 18 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 = 18 ..... 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 0.6197900000 0.0000000000 0.0000000000 O 8.0 -0.6197900000 0.0000000000 0.0000000000 ******************** 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 4352 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 7 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A ...... END OF INITIAL ORBITAL SELECTION ...... 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% ---------------------- 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 = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 27.3216282542 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 81 ALPHA AND 77 BETA ROTATION ANGLES. SOGTOL= 2.500E-01 MEMORY REQUIRED FOR UHF/ROHF ITERS= 49032 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 171 INTEGRALS, T= 0.00 NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 -149.2514987398 -149.2514987398 0.274017096 0.000000000 4349 1 ---------------START SECOND ORDER SCF--------------- 2 1 -149.5269774443 -0.2754787045 0.066730397 0.090257548 4345 3 3 2 -149.5416010168 -0.0146235725 0.020948590 0.022119608 4345 3 4 3 -149.5427570542 -0.0011560374 0.003098787 0.002126051 4341 5 5 4 -149.5427852543 -0.0000282001 0.001987063 0.001104564 4301 16 6 5 -149.5427912057 -0.0000059513 0.000121736 0.000158636 4295 17 7 6 -149.5427912645 -0.0000000588 0.000057095 0.000028395 4275 21 8 7 -149.5427912682 -0.0000000037 0.000008241 0.000005628 4275 21 9 8 -149.5427912683 -0.0000000001 0.000002583 0.000001450 4275 21 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5427912683 AFTER 9 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.035 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.7781 -20.7776 -1.7324 -1.2175 -0.8450 A A A A A 1 O 1 S 0.703958 -0.703921 -0.157094 -0.169093 0.000000 2 O 1 S 0.015699 -0.016536 0.384130 0.409824 0.000000 3 O 1 X -0.001301 0.001641 -0.155741 0.106353 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.094794 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.479410 6 O 1 S -0.003024 0.008237 0.241171 0.519393 0.000000 7 O 1 X 0.000801 -0.003446 -0.036797 -0.033777 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.048556 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.245566 10 O 2 S 0.703958 0.703921 -0.157094 0.169093 0.000000 11 O 2 S 0.015699 0.016536 0.384130 -0.409824 0.000000 12 O 2 X 0.001301 0.001641 0.155741 0.106353 0.000000 13 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.094794 14 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.479410 15 O 2 S -0.003024 -0.008237 0.241171 -0.519393 0.000000 16 O 2 X -0.000801 -0.003446 0.036797 -0.033777 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.048556 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.245566 6 7 8 9 10 -0.8450 -0.7436 -0.5832 -0.5832 0.3533 A A A A A 1 O 1 S 0.000000 -0.050962 0.000000 0.000000 0.083685 2 O 1 S 0.000000 0.111162 0.000000 0.000000 -0.212069 3 O 1 X 0.000000 0.479993 0.000000 0.000000 0.482268 4 O 1 Y 0.479410 0.000000 0.116994 -0.538668 0.000000 5 O 1 Z -0.094794 0.000000 0.538668 0.116994 0.000000 6 O 1 S 0.000000 0.233438 0.000000 0.000000 -1.067720 7 O 1 X 0.000000 0.232650 0.000000 0.000000 1.085005 8 O 1 Y 0.245566 0.000000 0.076614 -0.352748 0.000000 9 O 1 Z -0.048556 0.000000 0.352748 0.076614 0.000000 10 O 2 S 0.000000 -0.050962 0.000000 0.000000 -0.083685 11 O 2 S 0.000000 0.111162 0.000000 0.000000 0.212069 12 O 2 X 0.000000 -0.479993 0.000000 0.000000 0.482268 13 O 2 Y 0.479410 0.000000 -0.116994 0.538668 0.000000 14 O 2 Z -0.094794 0.000000 -0.538668 -0.116994 0.000000 15 O 2 S 0.000000 0.233438 0.000000 0.000000 1.067720 16 O 2 X 0.000000 -0.232650 0.000000 0.000000 1.085005 17 O 2 Y 0.245566 0.000000 -0.076614 0.352748 0.000000 18 O 2 Z -0.048556 0.000000 -0.352748 -0.076614 0.000000 11 12 13 14 15 1.0138 1.0138 1.0690 1.1127 1.1276 A A A A A 1 O 1 S 0.000000 0.000000 0.024320 0.061201 0.000000 2 O 1 S 0.000000 0.000000 -0.160171 -0.721220 0.000000 3 O 1 X 0.000000 0.000000 -0.685633 -0.438660 0.000000 4 O 1 Y -0.182720 0.629593 0.000000 0.000000 -0.255790 5 O 1 Z 0.629593 0.182720 0.000000 0.000000 -0.562337 6 O 1 S 0.000000 0.000000 -0.829542 0.785009 0.000000 7 O 1 X 0.000000 0.000000 1.329157 0.559500 0.000000 8 O 1 Y 0.177766 -0.612522 0.000000 0.000000 0.440422 9 O 1 Z -0.612522 -0.177766 0.000000 0.000000 0.968238 10 O 2 S 0.000000 0.000000 -0.024320 0.061201 0.000000 11 O 2 S 0.000000 0.000000 0.160171 -0.721220 0.000000 12 O 2 X 0.000000 0.000000 -0.685633 0.438660 0.000000 13 O 2 Y -0.182720 0.629593 0.000000 0.000000 0.255790 14 O 2 Z 0.629593 0.182720 0.000000 0.000000 0.562337 15 O 2 S 0.000000 0.000000 0.829542 0.785009 0.000000 16 O 2 X 0.000000 0.000000 1.329157 -0.559500 0.000000 17 O 2 Y 0.177766 -0.612522 0.000000 0.000000 -0.440422 18 O 2 Z -0.612522 -0.177766 0.000000 0.000000 -0.968238 16 17 18 1.1276 1.2584 1.6575 A A A 1 O 1 S 0.000000 -0.036408 -0.023043 2 O 1 S 0.000000 0.805421 1.238086 3 O 1 X 0.000000 -0.473126 -0.085921 4 O 1 Y -0.562337 0.000000 0.000000 5 O 1 Z 0.255790 0.000000 0.000000 6 O 1 S 0.000000 -0.493848 -3.372877 7 O 1 X 0.000000 0.644178 1.738931 8 O 1 Y 0.968238 0.000000 0.000000 9 O 1 Z -0.440422 0.000000 0.000000 10 O 2 S 0.000000 -0.036408 0.023043 11 O 2 S 0.000000 0.805421 -1.238086 12 O 2 X 0.000000 0.473126 -0.085921 13 O 2 Y 0.562337 0.000000 0.000000 14 O 2 Z -0.255790 0.000000 0.000000 15 O 2 S 0.000000 -0.493848 3.372877 16 O 2 X 0.000000 -0.644178 1.738931 17 O 2 Y -0.968238 0.000000 0.000000 18 O 2 Z 0.440422 0.000000 0.000000 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ----- BETA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.7226 -20.7216 -1.5857 -1.0082 -0.6830 A A A A A 1 O 1 S 0.704434 0.704472 -0.150819 0.160110 -0.056114 2 O 1 S 0.013403 0.014162 0.345378 -0.376801 0.110722 3 O 1 X -0.001399 -0.001517 -0.177422 -0.134913 0.461586 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S -0.002567 -0.008150 0.257266 -0.468294 0.264034 7 O 1 X 0.000759 0.003635 -0.049669 -0.041830 0.243890 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 2 S 0.704434 -0.704472 -0.150819 -0.160110 -0.056114 11 O 2 S 0.013403 -0.014162 0.345378 0.376801 0.110722 12 O 2 X 0.001399 -0.001517 0.177422 -0.134913 -0.461586 13 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 2 S -0.002567 0.008150 0.257266 0.468294 0.264034 16 O 2 X -0.000759 0.003635 0.049669 -0.041830 -0.243890 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.5685 -0.5685 0.0794 0.0794 0.4342 A A A A A 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.095377 2 O 1 S 0.000000 0.000000 0.000000 0.000000 -0.220511 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.447231 4 O 1 Y 0.198750 0.356533 -0.076704 0.446220 0.000000 5 O 1 Z 0.356533 -0.198750 -0.446220 -0.076704 0.000000 6 O 1 S 0.000000 0.000000 0.000000 0.000000 -1.203744 7 O 1 X 0.000000 0.000000 0.000000 0.000000 1.166845 8 O 1 Y 0.157565 0.282652 -0.087385 0.508351 0.000000 9 O 1 Z 0.282652 -0.157565 -0.508351 -0.087385 0.000000 10 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.095377 11 O 2 S 0.000000 0.000000 0.000000 0.000000 0.220511 12 O 2 X 0.000000 0.000000 0.000000 0.000000 0.447231 13 O 2 Y 0.198750 0.356533 0.076704 -0.446220 0.000000 14 O 2 Z 0.356533 -0.198750 0.446220 0.076704 0.000000 15 O 2 S 0.000000 0.000000 0.000000 0.000000 1.203744 16 O 2 X 0.000000 0.000000 0.000000 0.000000 1.166845 17 O 2 Y 0.157565 0.282652 0.087385 -0.508351 0.000000 18 O 2 Z 0.282652 -0.157565 0.508351 0.087385 0.000000 11 12 13 14 15 1.1006 1.1414 1.1414 1.1525 1.2494 A A A A A 1 O 1 S 0.022385 0.000000 0.000000 0.059683 0.000000 2 O 1 S -0.142680 0.000000 0.000000 -0.623350 0.000000 3 O 1 X -0.704051 0.000000 0.000000 -0.502946 0.000000 4 O 1 Y 0.000000 0.600181 0.376509 0.000000 -0.690433 5 O 1 Z 0.000000 -0.376509 0.600181 0.000000 -0.061706 6 O 1 S -0.832397 0.000000 0.000000 0.705636 0.000000 7 O 1 X 1.309035 0.000000 0.000000 0.631535 0.000000 8 O 1 Y 0.000000 -0.511592 -0.320934 0.000000 0.993886 9 O 1 Z 0.000000 0.320934 -0.511592 0.000000 0.088826 10 O 2 S -0.022385 0.000000 0.000000 0.059683 0.000000 11 O 2 S 0.142680 0.000000 0.000000 -0.623350 0.000000 12 O 2 X -0.704051 0.000000 0.000000 0.502946 0.000000 13 O 2 Y 0.000000 0.600181 0.376509 0.000000 0.690433 14 O 2 Z 0.000000 -0.376509 0.600181 0.000000 0.061706 15 O 2 S 0.832397 0.000000 0.000000 0.705636 0.000000 16 O 2 X 1.309035 0.000000 0.000000 -0.631535 0.000000 17 O 2 Y 0.000000 -0.511592 -0.320934 0.000000 -0.993886 18 O 2 Z 0.000000 0.320934 -0.511592 0.000000 -0.088826 16 17 18 1.2494 1.2752 1.7045 A A A 1 O 1 S 0.000000 -0.047100 -0.026618 2 O 1 S 0.000000 0.899295 1.249220 3 O 1 X 0.000000 -0.416443 -0.086392 4 O 1 Y 0.061706 0.000000 0.000000 5 O 1 Z -0.690433 0.000000 0.000000 6 O 1 S 0.000000 -0.582204 -3.333624 7 O 1 X 0.000000 0.568066 1.700607 8 O 1 Y -0.088826 0.000000 0.000000 9 O 1 Z 0.993886 0.000000 0.000000 10 O 2 S 0.000000 -0.047100 0.026618 11 O 2 S 0.000000 0.899295 -1.249220 12 O 2 X 0.000000 0.416443 -0.086392 13 O 2 Y -0.061706 0.000000 0.000000 14 O 2 Z 0.690433 0.000000 0.000000 15 O 2 S 0.000000 -0.582204 3.333624 16 O 2 X 0.000000 -0.568066 1.700607 17 O 2 Y 0.088826 0.000000 0.000000 18 O 2 Z -0.993886 0.000000 0.000000 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -259.7650044459 TWO ELECTRON ENERGY = 82.9005849234 NUCLEAR REPULSION ENERGY = 27.3216282542 ------------------ TOTAL ENERGY = -149.5427912683 ELECTRON-ELECTRON POTENTIAL ENERGY = 82.9005849234 NUCLEUS-ELECTRON POTENTIAL ENERGY = -409.1785863419 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 27.3216282542 ------------------ TOTAL POTENTIAL ENERGY = -298.9563731643 TOTAL KINETIC ENERGY = 149.4135818960 VIRIAL RATIO (V/T) = 2.0008647766 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -93.9638348336 BARE H ENERGY= -259.7650044459 ELECTRONIC ENERGY = -176.8644196398 KINETIC ENERGY= 149.4135818960 N-N REPULSION= 27.3216282542 TOTAL ENERGY= -149.5427913855 SIGMA PART(1+2)= -146.3133457309 (K,V1,2)= 134.4987144080 -337.1550547133 56.3429945744 PI PART(1+2)= -30.5510739088 (K,V1,2)= 14.9148674880 -72.0235316286 26.5575902318 SIGMA SKELETON, ERROR= -118.9917174767 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 0.500000 6 7 8 9 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 0.500000 6 7 1.000000 1.000000 1 0.500000 0.500000 2 0.500000 0.500000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 1.000000 1.000000 2 O 1.000000 1.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99810 1.99549 2 O 1 S 0.99712 0.94949 3 O 1 X 0.79179 0.74925 4 O 1 Y 0.94884 0.91443 5 O 1 Z 0.94884 0.91443 6 O 1 S 0.95847 0.81723 7 O 1 X 0.25452 0.48855 8 O 1 Y 0.55116 0.58557 9 O 1 Z 0.55116 0.58557 10 O 2 S 1.99810 1.99549 11 O 2 S 0.99712 0.94949 12 O 2 X 0.79179 0.74925 13 O 2 Y 0.94884 0.91443 14 O 2 Z 0.94884 0.91443 15 O 2 S 0.95847 0.81723 16 O 2 X 0.25452 0.48855 17 O 2 Y 0.55116 0.58557 18 O 2 Z 0.55116 0.58557 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 8.0074573 2 -0.0074573 8.0074573 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.000000 0.000000 8.000000 0.000000 2 O 8.000000 0.000000 8.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.240 1.716 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.297 1.716 0.581 2 O 2.297 1.716 0.581 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 O 8.0 0.4359830 146.26297 145.82698 2 O 8.0 0.4359830 146.26297 145.82698 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 87.50% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 3/ 9 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 177 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% NSERCH= 0 ENERGY= -149.5427913 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0683151 0.0000000 0.0000000 2 O 8.0 -0.0683151 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0683151 RMS GRADIENT = 0.0394418 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.114732 RADIUS OF STEP TAKEN= 0.11473 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 0.5768592134 0.0000000000 0.0000000000 O 8.0 -0.5768592134 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1537184 * 2 O 1.1537184 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 88.89% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -149.5342628187 -149.5342628187 0.038311562 0.056166440 4349 1 2 1 -149.5421622225 -0.0078994038 0.019366519 0.010308075 4349 1 3 2 -149.5426532849 -0.0004910624 0.002795568 0.002308245 4345 3 4 3 -149.5426706348 -0.0000173499 0.000819150 0.000580298 4341 5 5 4 -149.5426724566 -0.0000018218 0.000288627 0.000155365 4319 13 6 5 -149.5426725908 -0.0000001342 0.000070786 0.000045411 4301 16 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5426725908 AFTER 6 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.031 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00(100.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% NSERCH= 1 ENERGY= -149.5426726 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0857128 0.0000000 0.0000000 2 O 8.0 0.0857128 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0857128 RMS GRADIENT = 0.0494863 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001186776 PREDICTED ENERGY CHANGE WAS -0.0055422301 RATIO= -0.021 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.063845 TRIM/QA LAMBDA FOR NON-TS MODES = -0.21444828 TRIM/QA STEP HAS LENGTH = 0.057366 RADIUS OF STEP TAKEN= 0.05737 CURRENT TRUST RADIUS= 0.05737 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.5983246067 0.0000000000 0.0000000000 O 8.0 -0.5983246067 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1966492 * 2 O 1.1966492 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 92.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -149.5435491346 -149.5435491346 0.019303089 0.026490596 4349 1 2 1 -149.5456669449 -0.0021178103 0.010049479 0.006210058 4345 3 3 2 -149.5458282940 -0.0001613490 0.001485331 0.000985487 4341 5 4 3 -149.5458320058 -0.0000037118 0.000423328 0.000335336 4301 16 5 4 -149.5458324286 -0.0000004229 0.000107601 0.000077807 4295 17 6 5 -149.5458324548 -0.0000000261 0.000037826 0.000021254 4275 21 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5458324548 AFTER 6 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.033 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 93.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 93.75% ...... END OF 2-ELECTRON GRADIENT ...... 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% NSERCH= 2 ENERGY= -149.5458325 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0032379 0.0000000 0.0000000 2 O 8.0 -0.0032379 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0032379 RMS GRADIENT = 0.0018694 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0031598640 PREDICTED ENERGY CHANGE WAS -0.0038296841 RATIO= 0.825 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002088 RADIUS OF STEP TAKEN= 0.00209 CURRENT TRUST RADIUS= 0.08113 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.5975432456 0.0000000000 0.0000000000 O 8.0 -0.5975432456 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1950865 * 2 O 1.1950865 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -149.5458351026 -149.5458351026 0.000678024 0.001007995 4349 1 2 1 -149.5458377384 -0.0000026358 0.000349838 0.000201142 4313 14 3 2 -149.5458379250 -0.0000001866 0.000051185 0.000039521 4285 19 4 3 -149.5458379296 -0.0000000046 0.000013934 0.000010602 4275 21 5 4 -149.5458379300 -0.0000000005 0.000004343 0.000002870 4275 21 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5458379300 AFTER 5 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.033 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF UHF CALCULATION ...... 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% ..... 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% ...... END OF 2-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 95.00% NSERCH= 3 ENERGY= -149.5458379 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0004626 0.0000000 0.0000000 2 O 8.0 -0.0004626 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0004626 RMS GRADIENT = 0.0002671 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000054753 PREDICTED ENERGY CHANGE WAS -0.0000047809 RATIO= 1.145 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000348 RADIUS OF STEP TAKEN= 0.00035 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.5974129896 0.0000000000 0.0000000000 O 8.0 -0.5974129896 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1948260 * 2 O 1.1948260 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 95.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 95.00% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 -149.5458379636 -149.5458379636 0.000113745 0.000170142 4349 1 2 1 -149.5458380375 -0.0000000739 0.000058907 0.000034132 4275 21 3 2 -149.5458380428 -0.0000000053 0.000008513 0.000006785 4275 21 4 3 -149.5458380429 -0.0000000001 0.000002586 0.000001871 4275 21 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5458380429 AFTER 4 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.033 -------------------- LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 6 ( 5) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00(100.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 12 ( 9) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00(100.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 16 ( 12) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00(100.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) MO 5 ( 5) HAS LZ(WEIGHT)= 0.00(100.0%) MO 6 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 7 ( 6) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 8 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 9 ( 7) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 10 ( 8) HAS LZ(WEIGHT)= 0.00(100.0%) MO 11 ( 9) HAS LZ(WEIGHT)= 0.00(100.0%) MO 12 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 13 ( 10) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 14 ( 11) HAS LZ(WEIGHT)= 0.00(100.0%) MO 15 ( 12) HAS LZ(WEIGHT)= 0.00(100.0%) MO 16 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 17 ( 13) HAS LZ(WEIGHT)= 0.00( 50.0%) 0.00( 50.0%) MO 18 ( 14) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 95.45% ..... 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 95.45% ...... END OF 2-ELECTRON GRADIENT ...... 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% NSERCH= 4 ENERGY= -149.5458380 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000036 0.0000000 0.0000000 2 O 8.0 0.0000036 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000036 RMS GRADIENT = 0.0000021 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.5974129896 0.0000000000 0.0000000000 O 8.0 -0.5974129896 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1948260 * 2 O 1.1948260 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 28.3450013130 ELECTRONIC ENERGY = -177.8908393560 TOTAL ENERGY = -149.5458380429 SPIN SZ =1.000 S-SQUARED =2.033 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** 1 2 3 4 5 -20.7700 -20.7695 -1.7728 -1.2003 -0.8607 A A A A A 1 O 1 S -0.703937 -0.703895 0.156931 -0.167923 0.000000 2 O 1 S -0.015745 -0.016768 -0.384563 0.406334 0.000000 3 O 1 X 0.001323 0.001851 0.169988 0.116437 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.433031 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 -0.226545 6 O 1 S 0.003005 0.008953 -0.228346 0.540902 0.000000 7 O 1 X -0.000846 -0.003778 0.035192 -0.037916 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.217373 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 -0.113722 10 O 2 S -0.703937 0.703895 0.156931 0.167923 0.000000 11 O 2 S -0.015745 0.016768 -0.384563 -0.406334 0.000000 12 O 2 X -0.001323 0.001851 -0.169988 0.116437 0.000000 13 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.433031 14 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.226545 15 O 2 S 0.003005 -0.008953 -0.228346 -0.540902 0.000000 16 O 2 X 0.000846 -0.003778 -0.035192 -0.037916 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.217373 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.113722 6 7 8 9 10 -0.8607 -0.7580 -0.5668 -0.5668 0.4123 A A A A A 1 O 1 S 0.000000 -0.053143 0.000000 0.000000 0.089268 2 O 1 S 0.000000 0.109771 0.000000 0.000000 -0.223873 3 O 1 X 0.000000 0.482584 0.000000 0.000000 0.460661 4 O 1 Y 0.226545 0.000000 0.476172 0.281946 0.000000 5 O 1 Z 0.433031 0.000000 -0.281946 0.476172 0.000000 6 O 1 S 0.000000 0.249063 0.000000 0.000000 -1.321853 7 O 1 X 0.000000 0.222675 0.000000 0.000000 1.241790 8 O 1 Y 0.113722 0.000000 0.320538 0.189793 0.000000 9 O 1 Z 0.217373 0.000000 -0.189793 0.320538 0.000000 10 O 2 S 0.000000 -0.053143 0.000000 0.000000 -0.089268 11 O 2 S 0.000000 0.109771 0.000000 0.000000 0.223873 12 O 2 X 0.000000 -0.482584 0.000000 0.000000 0.460661 13 O 2 Y 0.226545 0.000000 -0.476172 -0.281946 0.000000 14 O 2 Z 0.433031 0.000000 0.281946 -0.476172 0.000000 15 O 2 S 0.000000 0.249063 0.000000 0.000000 1.321853 16 O 2 X 0.000000 -0.222675 0.000000 0.000000 1.241790 17 O 2 Y 0.113722 0.000000 -0.320538 -0.189793 0.000000 18 O 2 Z 0.217373 0.000000 0.189793 -0.320538 0.000000 11 12 13 14 15 1.0154 1.0154 1.0864 1.1107 1.1283 A A A A A 1 O 1 S 0.000000 0.000000 0.017904 -0.058059 0.000000 2 O 1 S 0.000000 0.000000 -0.140941 0.635897 0.000000 3 O 1 X 0.000000 0.000000 -0.715156 0.478324 0.000000 4 O 1 Y 0.014886 0.654157 0.000000 0.000000 0.617539 5 O 1 Z 0.654157 -0.014886 0.000000 0.000000 -0.004821 6 O 1 S 0.000000 0.000000 -0.879898 -0.731383 0.000000 7 O 1 X 0.000000 0.000000 1.311454 -0.629368 0.000000 8 O 1 Y -0.014459 -0.635404 0.000000 0.000000 -1.086402 9 O 1 Z -0.635404 0.014459 0.000000 0.000000 0.008481 10 O 2 S 0.000000 0.000000 -0.017904 -0.058059 0.000000 11 O 2 S 0.000000 0.000000 0.140941 0.635897 0.000000 12 O 2 X 0.000000 0.000000 -0.715156 -0.478324 0.000000 13 O 2 Y 0.014886 0.654157 0.000000 0.000000 -0.617539 14 O 2 Z 0.654157 -0.014886 0.000000 0.000000 0.004821 15 O 2 S 0.000000 0.000000 0.879898 -0.731383 0.000000 16 O 2 X 0.000000 0.000000 1.311454 0.629368 0.000000 17 O 2 Y -0.014459 -0.635404 0.000000 0.000000 1.086402 18 O 2 Z -0.635404 0.014459 0.000000 0.000000 -0.008481 16 17 18 1.1283 1.2207 1.6763 A A A 1 O 1 S 0.000000 -0.038304 0.024391 2 O 1 S 0.000000 0.876907 -1.248445 3 O 1 X 0.000000 -0.401063 0.085044 4 O 1 Y -0.004821 0.000000 0.000000 5 O 1 Z -0.617539 0.000000 0.000000 6 O 1 S 0.000000 -0.563522 3.671427 7 O 1 X 0.000000 0.607064 -1.860677 8 O 1 Y 0.008481 0.000000 0.000000 9 O 1 Z 1.086402 0.000000 0.000000 10 O 2 S 0.000000 -0.038304 -0.024391 11 O 2 S 0.000000 0.876907 1.248445 12 O 2 X 0.000000 0.401063 0.085044 13 O 2 Y 0.004821 0.000000 0.000000 14 O 2 Z 0.617539 0.000000 0.000000 15 O 2 S 0.000000 -0.563522 -3.671427 16 O 2 X 0.000000 -0.607064 -1.860677 17 O 2 Y -0.008481 0.000000 0.000000 18 O 2 Z -1.086402 0.000000 0.000000 **** BETA SET **** 1 2 3 4 5 -20.7148 -20.7136 -1.6305 -0.9925 -0.6942 A A A A A 1 O 1 S -0.704408 -0.704450 0.150727 0.158667 -0.058296 2 O 1 S -0.013490 -0.014365 -0.347922 -0.372626 0.108388 3 O 1 X 0.001454 0.001693 0.193256 -0.145103 0.463410 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 0.002559 0.008881 -0.241785 -0.477745 0.280243 7 O 1 X -0.000818 -0.003968 0.047208 -0.043063 0.233997 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 2 S -0.704408 0.704450 0.150727 -0.158667 -0.058296 11 O 2 S -0.013490 0.014365 -0.347922 0.372626 0.108388 12 O 2 X -0.001454 0.001693 -0.193256 -0.145103 -0.463410 13 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 2 S 0.002559 -0.008881 -0.241785 0.477745 0.280243 16 O 2 X 0.000818 -0.003968 -0.047208 -0.043063 -0.233997 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.5880 -0.5880 0.0977 0.0977 0.4922 A A A A A 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.100553 2 O 1 S 0.000000 0.000000 0.000000 0.000000 -0.229104 3 O 1 X 0.000000 0.000000 0.000000 0.000000 0.419490 4 O 1 Y -0.302288 -0.279104 -0.204470 0.404371 0.000000 5 O 1 Z 0.279104 -0.302288 -0.404371 -0.204470 0.000000 6 O 1 S 0.000000 0.000000 0.000000 0.000000 -1.479364 7 O 1 X 0.000000 0.000000 0.000000 0.000000 1.336791 8 O 1 Y -0.231988 -0.214196 -0.240630 0.475882 0.000000 9 O 1 Z 0.214196 -0.231988 -0.475882 -0.240630 0.000000 10 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.100553 11 O 2 S 0.000000 0.000000 0.000000 0.000000 0.229104 12 O 2 X 0.000000 0.000000 0.000000 0.000000 0.419490 13 O 2 Y -0.302288 -0.279104 0.204470 -0.404371 0.000000 14 O 2 Z 0.279104 -0.302288 0.404371 0.204470 0.000000 15 O 2 S 0.000000 0.000000 0.000000 0.000000 1.479364 16 O 2 X 0.000000 0.000000 0.000000 0.000000 1.336791 17 O 2 Y -0.231988 -0.214196 0.240630 -0.475882 0.000000 18 O 2 Z 0.214196 -0.231988 0.475882 0.240630 0.000000 11 12 13 14 15 1.1204 1.1393 1.1393 1.1464 1.2393 A A A A A 1 O 1 S 0.014820 0.000000 0.000000 -0.052570 -0.052404 2 O 1 S -0.123557 0.000000 0.000000 0.461990 0.993530 3 O 1 X -0.734714 0.000000 0.000000 0.555390 -0.301453 4 O 1 Y 0.000000 -0.234729 0.665286 0.000000 0.000000 5 O 1 Z 0.000000 0.665286 0.234729 0.000000 0.000000 6 O 1 S -0.858108 0.000000 0.000000 -0.598719 -0.686436 7 O 1 X 1.274951 0.000000 0.000000 -0.730260 0.474542 8 O 1 Y 0.000000 0.200858 -0.569288 0.000000 0.000000 9 O 1 Z 0.000000 -0.569288 -0.200858 0.000000 0.000000 10 O 2 S -0.014820 0.000000 0.000000 -0.052570 -0.052404 11 O 2 S 0.123557 0.000000 0.000000 0.461990 0.993530 12 O 2 X -0.734714 0.000000 0.000000 -0.555390 0.301453 13 O 2 Y 0.000000 -0.234729 0.665286 0.000000 0.000000 14 O 2 Z 0.000000 0.665286 0.234729 0.000000 0.000000 15 O 2 S 0.858108 0.000000 0.000000 -0.598719 -0.686436 16 O 2 X 1.274951 0.000000 0.000000 0.730260 -0.474542 17 O 2 Y 0.000000 0.200858 -0.569288 0.000000 0.000000 18 O 2 Z 0.000000 -0.569288 -0.200858 0.000000 0.000000 16 17 18 1.2517 1.2517 1.7245 A A A 1 O 1 S 0.000000 0.000000 0.028192 2 O 1 S 0.000000 0.000000 -1.259832 3 O 1 X 0.000000 0.000000 0.087268 4 O 1 Y 0.693708 0.032497 0.000000 5 O 1 Z -0.032497 0.693708 0.000000 6 O 1 S 0.000000 0.000000 3.624963 7 O 1 X 0.000000 0.000000 -1.819655 8 O 1 Y -1.016108 -0.047600 0.000000 9 O 1 Z 0.047600 -1.016108 0.000000 10 O 2 S 0.000000 0.000000 -0.028192 11 O 2 S 0.000000 0.000000 1.259832 12 O 2 X 0.000000 0.000000 0.087268 13 O 2 Y -0.693708 -0.032497 0.000000 14 O 2 Z 0.032497 -0.693708 0.000000 15 O 2 S 0.000000 0.000000 -3.624963 16 O 2 X 0.000000 0.000000 -1.819655 17 O 2 Y 1.016108 0.047600 0.000000 18 O 2 Z -0.047600 1.016108 0.000000 ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -261.7341630447 TWO ELECTRON ENERGY = 83.8433236888 NUCLEAR REPULSION ENERGY = 28.3450013130 ------------------ TOTAL ENERGY = -149.5458380429 ELECTRON-ELECTRON POTENTIAL ENERGY = 83.8433236888 NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.3505673457 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.3450013130 ------------------ TOTAL POTENTIAL ENERGY = -299.1622423439 TOTAL KINETIC ENERGY = 149.6164043010 VIRIAL RATIO (V/T) = 1.9995283521 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -94.0475169975 BARE H ENERGY= -261.7341630447 ELECTRONIC ENERGY = -177.8908400211 KINETIC ENERGY= 149.6164043010 N-N REPULSION= 28.3450013130 TOTAL ENERGY= -149.5458387081 SIGMA PART(1+2)= -146.9770887946 (K,V1,2)= 134.6161882129 -338.5540384030 56.9607613954 PI PART(1+2)= -30.9137512265 (K,V1,2)= 15.0002160881 -72.7965289428 26.8825616282 SIGMA SKELETON, ERROR= -118.6320874816 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 0.500000 6 7 8 9 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 0.500000 0.500000 0.500000 0.500000 0.500000 2 0.500000 0.500000 0.500000 0.500000 0.500000 6 7 1.000000 1.000000 1 0.500000 0.500000 2 0.500000 0.500000 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 O 1.000000 1.000000 2 O 1.000000 1.000000 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99805 1.99529 2 O 1 S 0.99226 0.93749 3 O 1 X 0.82237 0.78117 4 O 1 Y 0.95486 0.91974 5 O 1 Z 0.95486 0.91974 6 O 1 S 0.96094 0.80397 7 O 1 X 0.22637 0.48208 8 O 1 Y 0.54514 0.58026 9 O 1 Z 0.54514 0.58026 10 O 2 S 1.99805 1.99529 11 O 2 S 0.99226 0.93749 12 O 2 X 0.82237 0.78117 13 O 2 Y 0.95486 0.91974 14 O 2 Z 0.95486 0.91974 15 O 2 S 0.96094 0.80397 16 O 2 X 0.22637 0.48208 17 O 2 Y 0.54514 0.58026 18 O 2 Z 0.54514 0.58026 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 8.0583326 2 -0.0583326 8.0583326 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.000000 0.000000 8.000000 0.000000 2 O 8.000000 0.000000 8.000000 0.000000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.195 1.663 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.241 1.663 0.578 2 O 2.241 1.663 0.578 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 O 8.0 0.4365305 146.22180 145.78527 2 O 8.0 0.4365305 146.22180 145.78527 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 95.65% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -149.5458380429 -3.587019966E-06 0.000000000E+00 0.000000000E+00 3.587019976E-06 0.000000000E+00 0.000000000E+00 9.030166837E-15 0.000000000E+00-2.506374785E-31 ......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 95.65% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 23 18:01:03 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.185 + 0.49 = 0.235 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 392 Feb 23 18:01 .//../../Users/students/gamessqd/O2_631G_1_32.F05 -rw-r--r-- 1 students staff 1537840 Feb 23 18:01 .//../../Users/students/gamessqd/O2_631G_1_32.F10 -rw-r--r-- 1 students staff 43249 Feb 23 18:01 .//../../Users/students/gamessqd/O2_631G_1_32.dat -rw-r--r-- 1 students staff 392 Feb 23 18:01 .//../../Users/students/gamessqd/O2_631G_1_32.inp -rw-r--r-- 1 students staff 86272 Feb 23 18:01 .//../../Users/students/gamessqd/O2_631G_1_32.log Wed Feb 23 18:01:06 CST 2011 0.268u 0.108s 0:03.70 9.7% 0+0k 0+14io 0pf+0w