----- GAMESS execution script ----- This job is running on host ChemLab03.local under operating system Darwin at Wed Feb 23 18:02:50 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 14787400 140911592 9% / cp ../../Users/students/gamessqd/O2_DZV_1_33.inp .//../../Users/students/gamessqd/O2_DZV_1_33.F05 unset echo setenv ERICFMT .//ericfmt.dat setenv MCPPATH .//mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP .//../../Users/students/gamessqd/O2_DZV_1_33.efp setenv GAMMA .//../../Users/students/gamessqd/O2_DZV_1_33.gamma setenv TRAJECT .//../../Users/students/gamessqd/O2_DZV_1_33.trj setenv RESTART .//../../Users/students/gamessqd/O2_DZV_1_33.rst setenv INPUT .//../../Users/students/gamessqd/O2_DZV_1_33.F05 setenv PUNCH .//../../Users/students/gamessqd/O2_DZV_1_33.dat setenv AOINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F08 setenv MOINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F09 setenv DICTNRY .//../../Users/students/gamessqd/O2_DZV_1_33.F10 setenv DRTFILE .//../../Users/students/gamessqd/O2_DZV_1_33.F11 setenv CIVECTR .//../../Users/students/gamessqd/O2_DZV_1_33.F12 setenv CASINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F13 setenv CIINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F14 setenv WORK15 .//../../Users/students/gamessqd/O2_DZV_1_33.F15 setenv WORK16 .//../../Users/students/gamessqd/O2_DZV_1_33.F16 setenv CSFSAVE .//../../Users/students/gamessqd/O2_DZV_1_33.F17 setenv FOCKDER .//../../Users/students/gamessqd/O2_DZV_1_33.F18 setenv WORK19 .//../../Users/students/gamessqd/O2_DZV_1_33.F19 setenv DASORT .//../../Users/students/gamessqd/O2_DZV_1_33.F20 setenv DFTINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F21 setenv DFTGRID .//../../Users/students/gamessqd/O2_DZV_1_33.F22 setenv JKFILE .//../../Users/students/gamessqd/O2_DZV_1_33.F23 setenv ORDINT .//../../Users/students/gamessqd/O2_DZV_1_33.F24 setenv EFPIND .//../../Users/students/gamessqd/O2_DZV_1_33.F25 setenv PCMDATA .//../../Users/students/gamessqd/O2_DZV_1_33.F26 setenv PCMINTS .//../../Users/students/gamessqd/O2_DZV_1_33.F27 setenv SVPWRK1 .//../../Users/students/gamessqd/O2_DZV_1_33.F26 setenv SVPWRK2 .//../../Users/students/gamessqd/O2_DZV_1_33.F27 setenv COSCAV .//../../Users/students/gamessqd/O2_DZV_1_33.F26 setenv COSDATA ~students/scr/../../Users/students/gamessqd/O2_DZV_1_33.cosmo setenv COSPOT ~students/scr/../../Users/students/gamessqd/O2_DZV_1_33.pot setenv MLTPL .//../../Users/students/gamessqd/O2_DZV_1_33.F28 setenv MLTPLT .//../../Users/students/gamessqd/O2_DZV_1_33.F29 setenv DAFL30 .//../../Users/students/gamessqd/O2_DZV_1_33.F30 setenv SOINTX .//../../Users/students/gamessqd/O2_DZV_1_33.F31 setenv SOINTY .//../../Users/students/gamessqd/O2_DZV_1_33.F32 setenv SOINTZ .//../../Users/students/gamessqd/O2_DZV_1_33.F33 setenv SORESC .//../../Users/students/gamessqd/O2_DZV_1_33.F34 setenv GCILIST .//../../Users/students/gamessqd/O2_DZV_1_33.F37 setenv HESSIAN .//../../Users/students/gamessqd/O2_DZV_1_33.F38 setenv QMMMTEI .//../../Users/students/gamessqd/O2_DZV_1_33.F39 setenv SOCCDAT .//../../Users/students/gamessqd/O2_DZV_1_33.F40 setenv AABB41 .//../../Users/students/gamessqd/O2_DZV_1_33.F41 setenv BBAA42 .//../../Users/students/gamessqd/O2_DZV_1_33.F42 setenv BBBB43 .//../../Users/students/gamessqd/O2_DZV_1_33.F43 setenv MCQD50 .//../../Users/students/gamessqd/O2_DZV_1_33.F50 setenv MCQD51 .//../../Users/students/gamessqd/O2_DZV_1_33.F51 setenv MCQD52 .//../../Users/students/gamessqd/O2_DZV_1_33.F52 setenv MCQD53 .//../../Users/students/gamessqd/O2_DZV_1_33.F53 setenv MCQD54 .//../../Users/students/gamessqd/O2_DZV_1_33.F54 setenv MCQD55 .//../../Users/students/gamessqd/O2_DZV_1_33.F55 setenv MCQD56 .//../../Users/students/gamessqd/O2_DZV_1_33.F56 setenv MCQD57 .//../../Users/students/gamessqd/O2_DZV_1_33.F57 setenv MCQD58 .//../../Users/students/gamessqd/O2_DZV_1_33.F58 setenv MCQD59 .//../../Users/students/gamessqd/O2_DZV_1_33.F59 setenv MCQD60 .//../../Users/students/gamessqd/O2_DZV_1_33.F60 setenv MCQD61 .//../../Users/students/gamessqd/O2_DZV_1_33.F61 setenv MCQD62 .//../../Users/students/gamessqd/O2_DZV_1_33.F62 setenv MCQD63 .//../../Users/students/gamessqd/O2_DZV_1_33.F63 setenv MCQD64 .//../../Users/students/gamessqd/O2_DZV_1_33.F64 setenv NMRINT1 .//../../Users/students/gamessqd/O2_DZV_1_33.F61 setenv NMRINT2 .//../../Users/students/gamessqd/O2_DZV_1_33.F62 setenv NMRINT3 .//../../Users/students/gamessqd/O2_DZV_1_33.F63 setenv NMRINT4 .//../../Users/students/gamessqd/O2_DZV_1_33.F64 setenv NMRINT5 .//../../Users/students/gamessqd/O2_DZV_1_33.F65 setenv NMRINT6 .//../../Users/students/gamessqd/O2_DZV_1_33.F66 setenv DCPHFH2 .//../../Users/students/gamessqd/O2_DZV_1_33.F67 setenv DCPHF21 .//../../Users/students/gamessqd/O2_DZV_1_33.F68 setenv ELNUINT .//../../Users/students/gamessqd/O2_DZV_1_33.F67 setenv NUNUINT .//../../Users/students/gamessqd/O2_DZV_1_33.F68 setenv GVVPT .//../../Users/students/gamessqd/O2_DZV_1_33.F69 setenv NUMOIN .//../../Users/students/gamessqd/O2_DZV_1_33.F69 setenv NUMOCAS .//../../Users/students/gamessqd/O2_DZV_1_33.F70 setenv NUELMO .//../../Users/students/gamessqd/O2_DZV_1_33.F71 setenv NUELCAS .//../../Users/students/gamessqd/O2_DZV_1_33.F72 setenv RIVMAT .//../../Users/students/gamessqd/O2_DZV_1_33.F51 setenv RIT2A .//../../Users/students/gamessqd/O2_DZV_1_33.F52 setenv RIT3A .//../../Users/students/gamessqd/O2_DZV_1_33.F53 setenv RIT2B .//../../Users/students/gamessqd/O2_DZV_1_33.F54 setenv RIT3B .//../../Users/students/gamessqd/O2_DZV_1_33.F55 setenv GMCREF .//../../Users/students/gamessqd/O2_DZV_1_33.F70 setenv GMCO2R .//../../Users/students/gamessqd/O2_DZV_1_33.F71 setenv GMCROC .//../../Users/students/gamessqd/O2_DZV_1_33.F72 setenv GMCOOC .//../../Users/students/gamessqd/O2_DZV_1_33.F73 setenv GMCCC0 .//../../Users/students/gamessqd/O2_DZV_1_33.F74 setenv GMCHMA .//../../Users/students/gamessqd/O2_DZV_1_33.F75 setenv GMCEI1 .//../../Users/students/gamessqd/O2_DZV_1_33.F76 setenv GMCEI2 .//../../Users/students/gamessqd/O2_DZV_1_33.F77 setenv GMCEOB .//../../Users/students/gamessqd/O2_DZV_1_33.F78 setenv GMCEDT .//../../Users/students/gamessqd/O2_DZV_1_33.F79 setenv GMCERF .//../../Users/students/gamessqd/O2_DZV_1_33.F80 setenv GMCHCR .//../../Users/students/gamessqd/O2_DZV_1_33.F81 setenv GMCGJK .//../../Users/students/gamessqd/O2_DZV_1_33.F82 setenv GMCGAI .//../../Users/students/gamessqd/O2_DZV_1_33.F83 setenv GMCGEO .//../../Users/students/gamessqd/O2_DZV_1_33.F84 setenv GMCTE1 .//../../Users/students/gamessqd/O2_DZV_1_33.F85 setenv GMCTE2 .//../../Users/students/gamessqd/O2_DZV_1_33.F86 setenv GMCHEF .//../../Users/students/gamessqd/O2_DZV_1_33.F87 setenv GMCMOL .//../../Users/students/gamessqd/O2_DZV_1_33.F88 setenv GMCMOS .//../../Users/students/gamessqd/O2_DZV_1_33.F89 setenv GMCWGT .//../../Users/students/gamessqd/O2_DZV_1_33.F90 setenv GMCRM2 .//../../Users/students/gamessqd/O2_DZV_1_33.F91 setenv GMCRM1 .//../../Users/students/gamessqd/O2_DZV_1_33.F92 setenv GMCR00 .//../../Users/students/gamessqd/O2_DZV_1_33.F93 setenv GMCRP1 .//../../Users/students/gamessqd/O2_DZV_1_33.F94 setenv GMCRP2 .//../../Users/students/gamessqd/O2_DZV_1_33.F95 setenv GMCVEF .//../../Users/students/gamessqd/O2_DZV_1_33.F96 setenv GMCDIN .//../../Users/students/gamessqd/O2_DZV_1_33.F97 setenv GMC2SZ .//../../Users/students/gamessqd/O2_DZV_1_33.F98 setenv GMCCCS .//../../Users/students/gamessqd/O2_DZV_1_33.F99 unset echo .//ddikick.x .//gamess.Oct12010R1.x ../../Users/students/gamessqd/O2_DZV_1_33 -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_DZV_1_33 ****************************************************** * 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 18:02:50 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=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>O2_DZV_1.inp INPUT CARD>C1 INPUT CARD>O 8.0 0.59741 0.00000 0.00000 INPUT CARD>O 8.0 -0.59741 0.00000 0.00000 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- O2_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 1.1289412023 0.0000000000 0.0000000000 O 8.0 -1.1289412023 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.1948200 * 2 O 1.1948200 * 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 TOTAL NUMBER OF BASIS SET SHELLS = 10 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 28.3451431608 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 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 200 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.5974100000 0.0000000000 0.0000000000 O 8.0 -0.5974100000 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 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 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 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 = 0.02 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 = 28.3451431608 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= 49100 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 -149.2868592523 -149.2868592523 0.237211771 0.000000000 4349 1 ---------------START SECOND ORDER SCF--------------- 2 1 -149.5733319833 -0.2864727310 0.051250225 0.079590323 4349 1 3 2 -149.5879905941 -0.0146586107 0.020538767 0.020206570 4349 1 4 3 -149.5891569533 -0.0011663592 0.002812878 0.001796734 4349 1 5 4 -149.5891889515 -0.0000319982 0.002215287 0.001062966 4345 5 6 5 -149.5891962519 -0.0000073004 0.000113871 0.000138092 4345 5 7 6 -149.5891963086 -0.0000000567 0.000051434 0.000040319 4332 18 8 7 -149.5891963128 -0.0000000043 0.000006914 0.000006874 4312 30 9 8 -149.5891963130 -0.0000000001 0.000003132 0.000001803 4276 54 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5891963130 AFTER 9 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.041 -------------------- 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 -20.7582 -20.7575 -1.7724 -1.1978 -0.8615 A A A A A 1 O 1 S 0.706647 -0.706683 -0.168584 -0.180377 0.000000 2 O 1 S 0.001140 -0.000722 0.390875 0.419503 0.000000 3 O 1 S 0.000723 -0.002187 0.227208 0.473853 0.000000 4 O 1 X -0.001356 0.001438 -0.183431 0.125535 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.523290 6 O 1 Z 0.000000 0.000000 0.000000 0.000000 -0.175469 7 O 1 X 0.000620 0.000309 -0.004107 -0.013348 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.153224 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 -0.051379 10 O 2 S 0.706647 0.706683 -0.168584 0.180377 0.000000 11 O 2 S 0.001140 0.000722 0.390875 -0.419503 0.000000 12 O 2 S 0.000723 0.002187 0.227208 -0.473853 0.000000 13 O 2 X 0.001356 0.001438 0.183431 0.125535 0.000000 14 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.523290 15 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.175469 16 O 2 X -0.000620 0.000309 0.004107 -0.013348 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.153224 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 -0.051379 6 7 8 9 10 -0.8615 -0.7580 -0.5665 -0.5665 0.3685 A A A A A 1 O 1 S 0.000000 0.057343 0.000000 0.000000 -0.098601 2 O 1 S 0.000000 -0.110395 0.000000 0.000000 0.180292 3 O 1 S 0.000000 -0.246680 0.000000 0.000000 1.369423 4 O 1 X 0.000000 -0.538806 0.000000 0.000000 -0.419203 5 O 1 Y 0.175469 0.000000 -0.616135 0.121291 0.000000 6 O 1 Z 0.523290 0.000000 0.121291 0.616135 0.000000 7 O 1 X 0.000000 -0.141806 0.000000 0.000000 -1.210291 8 O 1 Y 0.051379 0.000000 -0.279688 0.055059 0.000000 9 O 1 Z 0.153224 0.000000 0.055059 0.279688 0.000000 10 O 2 S 0.000000 0.057343 0.000000 0.000000 0.098601 11 O 2 S 0.000000 -0.110395 0.000000 0.000000 -0.180292 12 O 2 S 0.000000 -0.246680 0.000000 0.000000 -1.369423 13 O 2 X 0.000000 0.538806 0.000000 0.000000 -0.419203 14 O 2 Y 0.175469 0.000000 0.616135 -0.121291 0.000000 15 O 2 Z 0.523290 0.000000 -0.121291 -0.616135 0.000000 16 O 2 X 0.000000 0.141806 0.000000 0.000000 -1.210291 17 O 2 Y 0.051379 0.000000 0.279688 -0.055059 0.000000 18 O 2 Z 0.153224 0.000000 -0.055059 -0.279688 0.000000 11 12 13 14 15 0.7454 0.7454 0.8042 0.8365 0.8517 A A A A A 1 O 1 S 0.000000 0.000000 -0.008333 0.018942 0.000000 2 O 1 S 0.000000 0.000000 0.133815 -0.029565 0.000000 3 O 1 S 0.000000 0.000000 -0.862168 0.331145 0.000000 4 O 1 X 0.000000 0.000000 -0.796637 -0.522699 0.000000 5 O 1 Y -0.107581 -0.585385 0.000000 0.000000 0.021861 6 O 1 Z -0.585385 0.107581 0.000000 0.000000 -0.557022 7 O 1 X 0.000000 0.000000 1.058245 0.956388 0.000000 8 O 1 Y 0.118040 0.642291 0.000000 0.000000 -0.047292 9 O 1 Z 0.642291 -0.118040 0.000000 0.000000 1.205005 10 O 2 S 0.000000 0.000000 0.008333 0.018942 0.000000 11 O 2 S 0.000000 0.000000 -0.133815 -0.029565 0.000000 12 O 2 S 0.000000 0.000000 0.862168 0.331145 0.000000 13 O 2 X 0.000000 0.000000 -0.796637 0.522699 0.000000 14 O 2 Y -0.107581 -0.585385 0.000000 0.000000 -0.021861 15 O 2 Z -0.585385 0.107581 0.000000 0.000000 0.557022 16 O 2 X 0.000000 0.000000 1.058245 -0.956388 0.000000 17 O 2 Y 0.118040 0.642291 0.000000 0.000000 0.047292 18 O 2 Z 0.642291 -0.118040 0.000000 0.000000 -1.205005 16 17 18 0.8517 1.2074 1.8972 A A A 1 O 1 S 0.000000 -0.093281 0.054101 2 O 1 S 0.000000 1.148528 -1.444384 3 O 1 S 0.000000 -0.955302 3.505708 4 O 1 X 0.000000 -0.012522 -0.133478 5 O 1 Y 0.557022 0.000000 0.000000 6 O 1 Z 0.021861 0.000000 0.000000 7 O 1 X 0.000000 0.087757 -1.405357 8 O 1 Y -1.205005 0.000000 0.000000 9 O 1 Z -0.047292 0.000000 0.000000 10 O 2 S 0.000000 -0.093281 -0.054101 11 O 2 S 0.000000 1.148528 1.444384 12 O 2 S 0.000000 -0.955302 -3.505708 13 O 2 X 0.000000 0.012522 -0.133478 14 O 2 Y -0.557022 0.000000 0.000000 15 O 2 Z -0.021861 0.000000 0.000000 16 O 2 X 0.000000 -0.087757 -1.405357 17 O 2 Y 1.205005 0.000000 0.000000 18 O 2 Z 0.047292 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 -20.7022 -20.7009 -1.6277 -0.9892 -0.6924 A A A A A 1 O 1 S 0.707184 -0.707306 -0.161359 -0.169981 -0.062701 2 O 1 S -0.001239 0.001930 0.352818 0.384802 0.107905 3 O 1 S 0.001283 -0.002906 0.242400 0.424608 0.281159 4 O 1 X -0.001515 0.001222 -0.210757 0.162602 0.518695 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 X 0.000646 0.000494 -0.010488 0.047983 0.159294 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 0.707184 0.707306 -0.161359 0.169981 -0.062701 11 O 2 S -0.001239 -0.001930 0.352818 -0.384802 0.107905 12 O 2 S 0.001283 0.002906 0.242400 -0.424608 0.281159 13 O 2 X 0.001515 0.001222 0.210757 0.162602 -0.518695 14 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 2 X -0.000646 0.000494 0.010488 0.047983 -0.159294 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 -0.5841 -0.5841 0.0941 0.0941 0.4297 A A A A A 1 O 1 S 0.000000 0.000000 0.000000 0.000000 -0.108404 2 O 1 S 0.000000 0.000000 0.000000 0.000000 0.171463 3 O 1 S 0.000000 0.000000 0.000000 0.000000 1.537377 4 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.333741 5 O 1 Y -0.030158 0.469616 -0.076962 -0.502184 0.000000 6 O 1 Z 0.469616 0.030158 -0.502184 0.076962 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 -1.327494 8 O 1 Y -0.015667 0.243953 -0.077760 -0.507393 0.000000 9 O 1 Z 0.243953 0.015667 -0.507393 0.077760 0.000000 10 O 2 S 0.000000 0.000000 0.000000 0.000000 0.108404 11 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.171463 12 O 2 S 0.000000 0.000000 0.000000 0.000000 -1.537377 13 O 2 X 0.000000 0.000000 0.000000 0.000000 -0.333741 14 O 2 Y -0.030158 0.469616 0.076962 0.502184 0.000000 15 O 2 Z 0.469616 0.030158 0.502184 -0.076962 0.000000 16 O 2 X 0.000000 0.000000 0.000000 0.000000 -1.327494 17 O 2 Y -0.015667 0.243953 0.077760 0.507393 0.000000 18 O 2 Z 0.243953 0.015667 0.507393 -0.077760 0.000000 11 12 13 14 15 0.8450 0.8465 0.8465 0.8526 0.9616 A A A A A 1 O 1 S 0.016596 0.000000 0.000000 -0.020169 0.000000 2 O 1 S 0.013730 0.000000 0.000000 0.152991 0.000000 3 O 1 S 0.286593 0.000000 0.000000 -0.711403 0.000000 4 O 1 X -0.532644 0.000000 0.000000 -0.830607 0.000000 5 O 1 Y 0.000000 0.548830 -0.369064 0.000000 0.033878 6 O 1 Z 0.000000 0.369064 0.548830 0.000000 -0.667702 7 O 1 X 0.956219 0.000000 0.000000 0.935490 0.000000 8 O 1 Y 0.000000 -0.520104 0.349747 0.000000 -0.057152 9 O 1 Z 0.000000 -0.349747 -0.520104 0.000000 1.126397 10 O 2 S 0.016596 0.000000 0.000000 0.020169 0.000000 11 O 2 S 0.013730 0.000000 0.000000 -0.152991 0.000000 12 O 2 S 0.286593 0.000000 0.000000 0.711403 0.000000 13 O 2 X 0.532644 0.000000 0.000000 -0.830607 0.000000 14 O 2 Y 0.000000 0.548830 -0.369064 0.000000 -0.033878 15 O 2 Z 0.000000 0.369064 0.548830 0.000000 0.667702 16 O 2 X -0.956219 0.000000 0.000000 0.935490 0.000000 17 O 2 Y 0.000000 -0.520104 0.349747 0.000000 0.057152 18 O 2 Z 0.000000 -0.349747 -0.520104 0.000000 -1.126397 16 17 18 0.9616 1.2494 1.9483 A A A 1 O 1 S 0.000000 -0.098829 0.057629 2 O 1 S 0.000000 1.161313 -1.453189 3 O 1 S 0.000000 -0.956446 3.476099 4 O 1 X 0.000000 0.012532 -0.127308 5 O 1 Y 0.667702 0.000000 0.000000 6 O 1 Z 0.033878 0.000000 0.000000 7 O 1 X 0.000000 0.051622 -1.385716 8 O 1 Y -1.126397 0.000000 0.000000 9 O 1 Z -0.057152 0.000000 0.000000 10 O 2 S 0.000000 -0.098829 -0.057629 11 O 2 S 0.000000 1.161313 1.453189 12 O 2 S 0.000000 -0.956446 -3.476099 13 O 2 X 0.000000 -0.012532 -0.127308 14 O 2 Y -0.667702 0.000000 0.000000 15 O 2 Z -0.033878 0.000000 0.000000 16 O 2 X 0.000000 -0.051622 -1.385716 17 O 2 Y 1.126397 0.000000 0.000000 18 O 2 Z 0.057152 0.000000 0.000000 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -261.8878917169 TWO ELECTRON ENERGY = 83.9535522432 NUCLEAR REPULSION ENERGY = 28.3451431608 ------------------ TOTAL ENERGY = -149.5891963130 ELECTRON-ELECTRON POTENTIAL ENERGY = 83.9535522432 NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.7278781775 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.3451431608 ------------------ TOTAL POTENTIAL ENERGY = -299.4291827735 TOTAL KINETIC ENERGY = 149.8399864606 VIRIAL RATIO (V/T) = 1.9983262802 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -93.9807875748 BARE H ENERGY= -261.8878917169 ELECTRONIC ENERGY = -177.9343396458 KINETIC ENERGY= 149.8399864606 N-N REPULSION= 28.3451431608 TOTAL ENERGY= -149.5891964851 SIGMA PART(1+2)= -147.0083732232 (K,V1,2)= 134.7367286115 -338.7970612957 57.0519594611 PI PART(1+2)= -30.9259664227 (K,V1,2)= 15.1032578491 -72.9308168817 26.9015926100 SIGMA SKELETON, ERROR= -118.6632300624 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 2.00007 1.99470 2 O 1 S 1.00446 0.94002 3 O 1 S 0.91640 0.79067 4 O 1 X 0.96490 0.91954 5 O 1 Y 1.13092 1.06879 6 O 1 Z 1.13092 1.06879 7 O 1 X 0.11417 0.35508 8 O 1 Y 0.36908 0.43121 9 O 1 Z 0.36908 0.43121 10 O 2 S 2.00007 1.99470 11 O 2 S 1.00446 0.94002 12 O 2 S 0.91640 0.79067 13 O 2 X 0.96490 0.91954 14 O 2 Y 1.13092 1.06879 15 O 2 Z 1.13092 1.06879 16 O 2 X 0.11417 0.35508 17 O 2 Y 0.36908 0.43121 18 O 2 Z 0.36908 0.43121 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 7.9428915 2 0.0571085 7.9428915 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 1.712 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.303 1.712 0.591 2 O 2.303 1.712 0.591 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 O 8.0 0.4853946 148.27970 147.79431 2 O 8.0 0.4853946 148.27970 147.79431 --------------------- 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 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.12% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1/ 2 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1297 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 94.74% NSERCH= 0 ENERGY= -149.5891963 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0232389 0.0000000 0.0000000 2 O 8.0 0.0232389 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0232389 RMS GRADIENT = 0.0134170 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.035776 RADIUS OF STEP TAKEN= 0.03578 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 0.6107968297 0.0000000000 0.0000000000 O 8.0 -0.6107968297 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2215937 * 2 O 1.2215937 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... 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% ...... 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 100.00% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-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 -149.5884039237 -149.5884039237 0.010894632 0.011628362 4349 1 2 1 -149.5890773220 -0.0006733983 0.004278183 0.003042056 4349 1 3 2 -149.5891304383 -0.0000531163 0.000567099 0.000498207 4347 3 4 3 -149.5891317096 -0.0000012713 0.000261692 0.000196417 4339 11 5 4 -149.5891319002 -0.0000001906 0.000072507 0.000042348 4333 17 6 5 -149.5891319100 -0.0000000099 0.000019461 0.000013710 4314 32 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5891319100 AFTER 6 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.043 -------------------- 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 ( 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%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -149.5891319 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0243322 0.0000000 0.0000000 2 O 8.0 -0.0243322 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0243322 RMS GRADIENT = 0.0140482 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000644029 PREDICTED ENERGY CHANGE WAS -0.0005878842 RATIO= -0.110 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.018299 RADIUS OF STEP TAKEN= 0.01830 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 0.6039495744 0.0000000000 0.0000000000 O 8.0 -0.6039495744 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2078991 * 2 O 1.2078991 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- UHF SCF CALCULATION --------------------------- DENSITY MATRIX CONV= 1.00E-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 -149.5892800333 -149.5892800333 0.005584536 0.005974242 4349 1 2 1 -149.5894523987 -0.0001723655 0.002142256 0.001537746 4349 1 3 2 -149.5894651783 -0.0000127795 0.000304392 0.000279760 4345 5 4 3 -149.5894655186 -0.0000003403 0.000134556 0.000095375 4337 13 5 4 -149.5894655683 -0.0000000498 0.000041161 0.000022649 4322 24 6 5 -149.5894655711 -0.0000000028 0.000009255 0.000007207 4305 39 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5894655711 AFTER 6 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.042 -------------------- 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( 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%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.56% NSERCH= 2 ENERGY= -149.5894656 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0010896 0.0000000 0.0000000 2 O 8.0 -0.0010896 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0010896 RMS GRADIENT = 0.0006291 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003336611 PREDICTED ENERGY CHANGE WAS -0.0003148456 RATIO= 1.060 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000858 RADIUS OF STEP TAKEN= 0.00086 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 0.6036285751 0.0000000000 0.0000000000 O 8.0 -0.6036285751 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2072572 * 2 O 1.2072572 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% --------------------------- 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 -149.5894657805 -149.5894657805 0.000262777 0.000283314 4349 1 2 1 -149.5894661687 -0.0000003882 0.000101707 0.000073226 4329 21 3 2 -149.5894661982 -0.0000000294 0.000014151 0.000012384 4327 23 4 3 -149.5894661989 -0.0000000008 0.000006586 0.000004650 4285 49 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -149.5894661989 AFTER 4 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.042 -------------------- 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( 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%) ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -149.5894662 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0000546 0.0000000 0.0000000 2 O 8.0 0.0000546 0.0000000 0.0000000 MAXIMUM GRADIENT = 0.0000546 RMS GRADIENT = 0.0000315 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.6036285751 0.0000000000 0.0000000000 O 8.0 -0.6036285751 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 O 1 O 0.0000000 1.2072572 * 2 O 1.2072572 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 28.0531318000 ELECTRONIC ENERGY = -177.6425979989 TOTAL ENERGY = -149.5894661989 SPIN SZ =1.000 S-SQUARED =2.042 ------------------ MOLECULAR ORBITALS ------------------ **** ALPHA SET **** 1 2 3 4 5 -20.7604 -20.7598 -1.7610 -1.2029 -0.8570 A A A A A 1 O 1 S -0.706656 0.706689 0.168559 0.180758 0.000000 2 O 1 S -0.001116 0.000693 -0.390929 -0.420421 0.000000 3 O 1 S -0.000726 0.002144 -0.230621 -0.470821 0.000000 4 O 1 X 0.001331 -0.001394 0.179573 -0.122346 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.012405 6 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.551867 7 O 1 X -0.000606 -0.000300 0.005144 0.013518 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.003664 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.162994 10 O 2 S -0.706656 -0.706689 0.168559 -0.180758 0.000000 11 O 2 S -0.001116 -0.000693 -0.390929 0.420421 0.000000 12 O 2 S -0.000726 -0.002144 -0.230621 0.470821 0.000000 13 O 2 X -0.001331 -0.001394 -0.179573 -0.122346 0.000000 14 O 2 Y 0.000000 0.000000 0.000000 0.000000 -0.012405 15 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.551867 16 O 2 X 0.000606 -0.000300 -0.005144 0.013518 0.000000 17 O 2 Y 0.000000 0.000000 0.000000 0.000000 -0.003664 18 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.162994 6 7 8 9 10 -0.8570 -0.7544 -0.5715 -0.5715 0.3561 A A A A A 1 O 1 S 0.000000 -0.056855 0.000000 0.000000 0.097551 2 O 1 S 0.000000 0.110685 0.000000 0.000000 -0.181486 3 O 1 S 0.000000 0.242569 0.000000 0.000000 -1.302687 4 O 1 X 0.000000 0.538714 0.000000 0.000000 0.436810 5 O 1 Y -0.551867 0.000000 -0.039266 -0.625828 0.000000 6 O 1 Z -0.012405 0.000000 0.625828 -0.039266 0.000000 7 O 1 X 0.000000 0.144426 0.000000 0.000000 1.168836 8 O 1 Y -0.162994 0.000000 -0.017631 -0.281001 0.000000 9 O 1 Z -0.003664 0.000000 0.281001 -0.017631 0.000000 10 O 2 S 0.000000 -0.056855 0.000000 0.000000 -0.097551 11 O 2 S 0.000000 0.110685 0.000000 0.000000 0.181486 12 O 2 S 0.000000 0.242569 0.000000 0.000000 1.302687 13 O 2 X 0.000000 -0.538714 0.000000 0.000000 0.436810 14 O 2 Y -0.551867 0.000000 0.039266 0.625828 0.000000 15 O 2 Z -0.012405 0.000000 -0.625828 0.039266 0.000000 16 O 2 X 0.000000 -0.144426 0.000000 0.000000 1.168836 17 O 2 Y -0.162994 0.000000 0.017631 0.281001 0.000000 18 O 2 Z -0.003664 0.000000 -0.281001 0.017631 0.000000 11 12 13 14 15 0.7458 0.7458 0.7935 0.8415 0.8512 A A A A A 1 O 1 S 0.000000 0.000000 0.004631 0.019635 0.000000 2 O 1 S 0.000000 0.000000 -0.122681 -0.042848 0.000000 3 O 1 S 0.000000 0.000000 0.887030 0.340667 0.000000 4 O 1 X 0.000000 0.000000 0.780995 -0.528278 0.000000 5 O 1 Y 0.594654 0.043579 0.000000 0.000000 -0.026558 6 O 1 Z -0.043579 0.594654 0.000000 0.000000 -0.556458 7 O 1 X 0.000000 0.000000 -1.091919 0.949167 0.000000 8 O 1 Y -0.651930 -0.047776 0.000000 0.000000 0.057115 9 O 1 Z 0.047776 -0.651930 0.000000 0.000000 1.196701 10 O 2 S 0.000000 0.000000 -0.004631 0.019635 0.000000 11 O 2 S 0.000000 0.000000 0.122681 -0.042848 0.000000 12 O 2 S 0.000000 0.000000 -0.887030 0.340667 0.000000 13 O 2 X 0.000000 0.000000 0.780995 0.528278 0.000000 14 O 2 Y 0.594654 0.043579 0.000000 0.000000 0.026558 15 O 2 Z -0.043579 0.594654 0.000000 0.000000 0.556458 16 O 2 X 0.000000 0.000000 -1.091919 -0.949167 0.000000 17 O 2 Y -0.651930 -0.047776 0.000000 0.000000 -0.057115 18 O 2 Z 0.047776 -0.651930 0.000000 0.000000 -1.196701 16 17 18 0.8512 1.2101 1.8883 A A A 1 O 1 S 0.000000 -0.093756 -0.053999 2 O 1 S 0.000000 1.147867 1.440822 3 O 1 S 0.000000 -0.952827 -3.444996 4 O 1 X 0.000000 -0.024676 0.129350 5 O 1 Y 0.556458 0.000000 0.000000 6 O 1 Z -0.026558 0.000000 0.000000 7 O 1 X 0.000000 0.096933 1.388970 8 O 1 Y -1.196701 0.000000 0.000000 9 O 1 Z 0.057115 0.000000 0.000000 10 O 2 S 0.000000 -0.093756 0.053999 11 O 2 S 0.000000 1.147867 -1.440822 12 O 2 S 0.000000 -0.952827 3.444996 13 O 2 X 0.000000 0.024676 0.129350 14 O 2 Y -0.556458 0.000000 0.000000 15 O 2 Z 0.026558 0.000000 0.000000 16 O 2 X 0.000000 -0.096933 1.388970 17 O 2 Y 1.196701 0.000000 0.000000 18 O 2 Z -0.057115 0.000000 0.000000 **** BETA SET **** 1 2 3 4 5 -20.7043 -20.7031 -1.6150 -0.9937 -0.6897 A A A A A 1 O 1 S -0.707194 0.707311 0.161290 -0.170425 0.062216 2 O 1 S 0.001276 -0.001949 -0.352231 0.385928 -0.108485 3 O 1 S -0.001290 0.002849 -0.246566 0.423596 -0.276917 4 O 1 X 0.001482 -0.001188 0.206569 0.159421 -0.518771 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 1 X -0.000629 -0.000478 0.011805 0.047283 -0.161857 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 -0.707194 -0.707311 0.161290 0.170425 0.062216 11 O 2 S 0.001276 0.001949 -0.352231 -0.385928 -0.108485 12 O 2 S -0.001290 -0.002849 -0.246566 -0.423596 -0.276917 13 O 2 X -0.001482 -0.001188 -0.206569 0.159421 0.518771 14 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 2 X 0.000629 -0.000478 -0.011805 0.047283 0.161857 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 -0.5785 -0.5785 0.0890 0.0890 0.4192 A A A A A 1 O 1 S 0.000000 0.000000 0.000000 0.000000 0.107898 2 O 1 S 0.000000 0.000000 0.000000 0.000000 -0.174565 3 O 1 S 0.000000 0.000000 0.000000 0.000000 -1.470888 4 O 1 X 0.000000 0.000000 0.000000 0.000000 0.353809 5 O 1 Y -0.176400 -0.434966 -0.393873 0.320839 0.000000 6 O 1 Z -0.434966 0.176400 0.320839 0.393873 0.000000 7 O 1 X 0.000000 0.000000 0.000000 0.000000 1.287684 8 O 1 Y -0.092843 -0.228931 -0.393129 0.320233 0.000000 9 O 1 Z -0.228931 0.092843 0.320233 0.393129 0.000000 10 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.107898 11 O 2 S 0.000000 0.000000 0.000000 0.000000 0.174565 12 O 2 S 0.000000 0.000000 0.000000 0.000000 1.470888 13 O 2 X 0.000000 0.000000 0.000000 0.000000 0.353809 14 O 2 Y -0.176400 -0.434966 0.393873 -0.320839 0.000000 15 O 2 Z -0.434966 0.176400 -0.320839 -0.393873 0.000000 16 O 2 X 0.000000 0.000000 0.000000 0.000000 1.287684 17 O 2 Y -0.092843 -0.228931 0.393129 -0.320233 0.000000 18 O 2 Z -0.228931 0.092843 -0.320233 -0.393129 0.000000 11 12 13 14 15 0.8396 0.8481 0.8481 0.8504 0.9604 A A A A A 1 O 1 S -0.016019 0.000000 0.000000 0.017249 0.000000 2 O 1 S 0.142242 0.000000 0.000000 0.000864 0.000000 3 O 1 S -0.747993 0.000000 0.000000 0.295737 0.000000 4 O 1 X -0.816453 0.000000 0.000000 -0.538842 0.000000 5 O 1 Y 0.000000 -0.650815 -0.127875 0.000000 0.056272 6 O 1 Z 0.000000 0.127875 -0.650815 0.000000 0.665066 7 O 1 X 0.975630 0.000000 0.000000 0.949311 0.000000 8 O 1 Y 0.000000 0.615015 0.120841 0.000000 -0.094545 9 O 1 Z 0.000000 -0.120841 0.615015 0.000000 -1.117403 10 O 2 S 0.016019 0.000000 0.000000 0.017249 0.000000 11 O 2 S -0.142242 0.000000 0.000000 0.000864 0.000000 12 O 2 S 0.747993 0.000000 0.000000 0.295737 0.000000 13 O 2 X -0.816453 0.000000 0.000000 0.538842 0.000000 14 O 2 Y 0.000000 -0.650815 -0.127875 0.000000 -0.056272 15 O 2 Z 0.000000 0.127875 -0.650815 0.000000 -0.665066 16 O 2 X 0.975630 0.000000 0.000000 -0.949311 0.000000 17 O 2 Y 0.000000 0.615015 0.120841 0.000000 0.094545 18 O 2 Z 0.000000 -0.120841 0.615015 0.000000 1.117403 16 17 18 0.9604 1.2521 1.9391 A A A 1 O 1 S 0.000000 0.099379 -0.057479 2 O 1 S 0.000000 -1.161324 1.449503 3 O 1 S 0.000000 0.954473 -3.416292 4 O 1 X 0.000000 -0.000587 0.123550 5 O 1 Y -0.665066 0.000000 0.000000 6 O 1 Z 0.056272 0.000000 0.000000 7 O 1 X 0.000000 -0.060579 1.369549 8 O 1 Y 1.117403 0.000000 0.000000 9 O 1 Z -0.094545 0.000000 0.000000 10 O 2 S 0.000000 0.099379 0.057479 11 O 2 S 0.000000 -1.161324 -1.449503 12 O 2 S 0.000000 0.954473 3.416292 13 O 2 X 0.000000 0.000587 0.123550 14 O 2 Y 0.665066 0.000000 0.000000 15 O 2 Z -0.056272 0.000000 0.000000 16 O 2 X 0.000000 0.060579 1.369549 17 O 2 Y -1.117403 0.000000 0.000000 18 O 2 Z 0.094545 0.000000 0.000000 ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -261.3268043733 TWO ELECTRON ENERGY = 83.6842063744 NUCLEAR REPULSION ENERGY = 28.0531318000 ------------------ TOTAL ENERGY = -149.5894661989 ELECTRON-ELECTRON POTENTIAL ENERGY = 83.6842063744 NUCLEUS-ELECTRON POTENTIAL ENERGY = -411.1093178861 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 28.0531318000 ------------------ TOTAL POTENTIAL ENERGY = -299.3719797117 TOTAL KINETIC ENERGY = 149.7825135127 VIRIAL RATIO (V/T) = 1.9987111492 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -93.9583966773 BARE H ENERGY= -261.3268043733 ELECTRONIC ENERGY = -177.6426005253 KINETIC ENERGY= 149.7825135127 N-N REPULSION= 28.0531318000 TOTAL ENERGY= -149.5894687253 SIGMA PART(1+2)= -146.8235215872 (K,V1,2)= 134.7091712870 -338.4118819147 56.8791890405 PI PART(1+2)= -30.8190789381 (K,V1,2)= 15.0733422257 -72.6974359713 26.8050148075 SIGMA SKELETON, ERROR= -118.7703897872 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 2.00008 1.99474 2 O 1 S 1.00601 0.94322 3 O 1 S 0.91729 0.79409 4 O 1 X 0.95734 0.91099 5 O 1 Y 1.12866 1.06677 6 O 1 Z 1.12866 1.06677 7 O 1 X 0.11928 0.35697 8 O 1 Y 0.37134 0.43323 9 O 1 Z 0.37134 0.43323 10 O 2 S 2.00008 1.99474 11 O 2 S 1.00601 0.94322 12 O 2 S 0.91729 0.79409 13 O 2 X 0.95734 0.91099 14 O 2 Y 1.12866 1.06677 15 O 2 Z 1.12866 1.06677 16 O 2 X 0.11928 0.35697 17 O 2 Y 0.37134 0.43323 18 O 2 Z 0.37134 0.43323 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 7.9347530 2 0.0652470 7.9347530 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 1.207 1.723 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.315 1.723 0.593 2 O 2.315 1.723 0.593 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 O 8.0 0.4862277 148.29180 147.80558 2 O 8.0 0.4862277 148.29180 147.80558 --------------------- 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 = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -149.5894661989 -5.458170472E-05 0.000000000E+00 0.000000000E+00 5.458170476E-05 0.000000000E+00 0.000000000E+00 9.030166837E-15 0.000000000E+00 6.265936961E-32 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 100.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 23 18:02:50 2011 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.462 + 0.47 = 0.509 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 382 Feb 23 18:02 .//../../Users/students/gamessqd/O2_DZV_1_33.F05 -rw-r--r-- 1 students staff 1537840 Feb 23 18:02 .//../../Users/students/gamessqd/O2_DZV_1_33.F10 -rw-r--r-- 1 students staff 37737 Feb 23 18:02 .//../../Users/students/gamessqd/O2_DZV_1_33.dat -rw-r--r-- 1 students staff 382 Feb 23 18:02 .//../../Users/students/gamessqd/O2_DZV_1_33.inp -rw-r--r-- 1 students staff 80814 Feb 23 18:02 .//../../Users/students/gamessqd/O2_DZV_1_33.log Wed Feb 23 18:02:53 CST 2011 0.544u 0.107s 0:03.69 17.3% 0+0k 0+0io 0pf+0w