----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Wed Mar 10 15:03:16 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 15192612 62571020 20% / cp HNF2_DZV_dipole_2.inp /Users/Shared/HNF2_DZV_dipole_2.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/HNF2_DZV_dipole_2.efp setenv IRCDATA /Users/Shared/DATIRC/HNF2_DZV_dipole_2.irc setenv INPUT /Users/Shared/HNF2_DZV_dipole_2.F05 setenv PUNCH /Users/Shared/DATIRC/HNF2_DZV_dipole_2.dat setenv AOINTS /Users/Shared/HNF2_DZV_dipole_2.F08 setenv MOINTS /Users/Shared/HNF2_DZV_dipole_2.F09 setenv DICTNRY /Users/Shared/HNF2_DZV_dipole_2.F10 setenv DRTFILE /Users/Shared/HNF2_DZV_dipole_2.F11 setenv CIVECTR /Users/Shared/HNF2_DZV_dipole_2.F12 setenv CASINTS /Users/Shared/HNF2_DZV_dipole_2.F13 setenv CIINTS /Users/Shared/HNF2_DZV_dipole_2.F14 setenv WORK15 /Users/Shared/HNF2_DZV_dipole_2.F15 setenv WORK16 /Users/Shared/HNF2_DZV_dipole_2.F16 setenv CSFSAVE /Users/Shared/HNF2_DZV_dipole_2.F17 setenv FOCKDER /Users/Shared/HNF2_DZV_dipole_2.F18 setenv WORK19 /Users/Shared/HNF2_DZV_dipole_2.F19 setenv DASORT /Users/Shared/HNF2_DZV_dipole_2.F20 setenv DFTINTS /Users/Shared/HNF2_DZV_dipole_2.F21 setenv DFTGRID /Users/Shared/HNF2_DZV_dipole_2.F22 setenv JKFILE /Users/Shared/HNF2_DZV_dipole_2.F23 setenv ORDINT /Users/Shared/HNF2_DZV_dipole_2.F24 setenv EFPIND /Users/Shared/HNF2_DZV_dipole_2.F25 setenv PCMDATA /Users/Shared/HNF2_DZV_dipole_2.F26 setenv PCMINTS /Users/Shared/HNF2_DZV_dipole_2.F27 setenv SVPWRK1 /Users/Shared/HNF2_DZV_dipole_2.F26 setenv SVPWRK2 /Users/Shared/HNF2_DZV_dipole_2.F27 setenv MLTPL /Users/Shared/HNF2_DZV_dipole_2.F28 setenv MLTPLT /Users/Shared/HNF2_DZV_dipole_2.F29 setenv DAFL30 /Users/Shared/HNF2_DZV_dipole_2.F30 setenv SOINTX /Users/Shared/HNF2_DZV_dipole_2.F31 setenv SOINTY /Users/Shared/HNF2_DZV_dipole_2.F32 setenv SOINTZ /Users/Shared/HNF2_DZV_dipole_2.F33 setenv SORESC /Users/Shared/HNF2_DZV_dipole_2.F34 setenv SIMEN /Users/Shared/DATIRC/HNF2_DZV_dipole_2.simen setenv SIMCOR /Users/Shared/DATIRC/HNF2_DZV_dipole_2.simcor setenv GCILIST /Users/Shared/HNF2_DZV_dipole_2.F37 setenv HESSIAN /Users/Shared/HNF2_DZV_dipole_2.F38 setenv SOCCDAT /Users/Shared/HNF2_DZV_dipole_2.F40 setenv AABB41 /Users/Shared/HNF2_DZV_dipole_2.F41 setenv BBAA42 /Users/Shared/HNF2_DZV_dipole_2.F42 setenv BBBB43 /Users/Shared/HNF2_DZV_dipole_2.F43 setenv MCQD50 /Users/Shared/HNF2_DZV_dipole_2.F50 setenv MCQD51 /Users/Shared/HNF2_DZV_dipole_2.F51 setenv MCQD52 /Users/Shared/HNF2_DZV_dipole_2.F52 setenv MCQD53 /Users/Shared/HNF2_DZV_dipole_2.F53 setenv MCQD54 /Users/Shared/HNF2_DZV_dipole_2.F54 setenv MCQD55 /Users/Shared/HNF2_DZV_dipole_2.F55 setenv MCQD56 /Users/Shared/HNF2_DZV_dipole_2.F56 setenv MCQD57 /Users/Shared/HNF2_DZV_dipole_2.F57 setenv MCQD58 /Users/Shared/HNF2_DZV_dipole_2.F58 setenv MCQD59 /Users/Shared/HNF2_DZV_dipole_2.F59 setenv MCQD60 /Users/Shared/HNF2_DZV_dipole_2.F60 setenv MCQD61 /Users/Shared/HNF2_DZV_dipole_2.F61 setenv MCQD62 /Users/Shared/HNF2_DZV_dipole_2.F62 setenv MCQD63 /Users/Shared/HNF2_DZV_dipole_2.F63 setenv MCQD64 /Users/Shared/HNF2_DZV_dipole_2.F64 setenv NMRINT1 /Users/Shared/HNF2_DZV_dipole_2.F61 setenv NMRINT2 /Users/Shared/HNF2_DZV_dipole_2.F62 setenv NMRINT3 /Users/Shared/HNF2_DZV_dipole_2.F63 setenv NMRINT4 /Users/Shared/HNF2_DZV_dipole_2.F64 setenv NMRINT5 /Users/Shared/HNF2_DZV_dipole_2.F65 setenv NMRINT6 /Users/Shared/HNF2_DZV_dipole_2.F66 setenv DCPHFH2 /Users/Shared/HNF2_DZV_dipole_2.F67 setenv DCPHF21 /Users/Shared/HNF2_DZV_dipole_2.F68 setenv ELNUINT /Users/Shared/HNF2_DZV_dipole_2.F67 setenv NUNUINT /Users/Shared/HNF2_DZV_dipole_2.F68 setenv GVVPT /Users/Shared/HNF2_DZV_dipole_2.F69 setenv NUMOIN /Users/Shared/HNF2_DZV_dipole_2.F69 setenv NUMOCAS /Users/Shared/HNF2_DZV_dipole_2.F70 setenv NUELMO /Users/Shared/HNF2_DZV_dipole_2.F71 setenv NUELCAS /Users/Shared/HNF2_DZV_dipole_2.F72 setenv GMCREF /Users/Shared/HNF2_DZV_dipole_2.F70 setenv GMCO2R /Users/Shared/HNF2_DZV_dipole_2.F71 setenv GMCROC /Users/Shared/HNF2_DZV_dipole_2.F72 setenv GMCOOC /Users/Shared/HNF2_DZV_dipole_2.F73 setenv GMCCC0 /Users/Shared/HNF2_DZV_dipole_2.F74 setenv GMCHMA /Users/Shared/HNF2_DZV_dipole_2.F75 setenv GMCEI1 /Users/Shared/HNF2_DZV_dipole_2.F76 setenv GMCEI2 /Users/Shared/HNF2_DZV_dipole_2.F77 setenv GMCEOB /Users/Shared/HNF2_DZV_dipole_2.F78 setenv GMCEDT /Users/Shared/HNF2_DZV_dipole_2.F79 setenv GMCERF /Users/Shared/HNF2_DZV_dipole_2.F80 setenv GMCHCR /Users/Shared/HNF2_DZV_dipole_2.F81 setenv GMCGJK /Users/Shared/HNF2_DZV_dipole_2.F82 setenv GMCGAI /Users/Shared/HNF2_DZV_dipole_2.F83 setenv GMCGEO /Users/Shared/HNF2_DZV_dipole_2.F84 setenv GMCTE1 /Users/Shared/HNF2_DZV_dipole_2.F85 setenv GMCTE2 /Users/Shared/HNF2_DZV_dipole_2.F86 setenv GMCHEF /Users/Shared/HNF2_DZV_dipole_2.F87 setenv GMCMOL /Users/Shared/HNF2_DZV_dipole_2.F88 setenv GMCMOS /Users/Shared/HNF2_DZV_dipole_2.F89 setenv GMCWGT /Users/Shared/HNF2_DZV_dipole_2.F90 setenv GMCRM2 /Users/Shared/HNF2_DZV_dipole_2.F91 setenv GMCRM1 /Users/Shared/HNF2_DZV_dipole_2.F92 setenv GMCR00 /Users/Shared/HNF2_DZV_dipole_2.F93 setenv GMCRP1 /Users/Shared/HNF2_DZV_dipole_2.F94 setenv GMCRP2 /Users/Shared/HNF2_DZV_dipole_2.F95 setenv GMCVEF /Users/Shared/HNF2_DZV_dipole_2.F96 setenv GMCDIN /Users/Shared/HNF2_DZV_dipole_2.F97 setenv GMC2SZ /Users/Shared/HNF2_DZV_dipole_2.F98 setenv GMCCCS /Users/Shared/HNF2_DZV_dipole_2.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_2 -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x HNF2_DZV_dipole_2 ****************************************************** * GAMESS VERSION = 11 APR 2008 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Wed Mar 10 15:03:17 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DZV NDFUNC=1 NFFUNC=1 NPFUNC=1 DIFFS=.TRUE. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $STATPT OPTTOL=0.0001 NSTEP=20 $END INPUT CARD> $DATA INPUT CARD>HNF2 INPUT CARD>C1 INPUT CARD>N 7.0 0.00000 -0.61405 -0.16146 INPUT CARD>F 9.0 -1.10210 0.22924 0.04949 INPUT CARD>F 9.0 1.10210 0.22924 0.04949 INPUT CARD>H 1.0 0.00000 -1.19364 0.66470 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DZV IGAUSS= 0 POLAR=DUNNING NDFUNC= 1 NFFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= T RUN TITLE --------- HNF2 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z N 7.0 .0000000000 -1.1603862428 -.3051151580 F 9.0 -2.0826670111 .4332007854 .0935225391 F 9.0 2.0826670111 .4332007854 .0935225391 H 1.0 .0000000000 -2.2556525280 1.2561008640 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.4036603 * 1.4036603 * 1.0091902 * 2 F 1.4036603 * .0000000 2.2042000 * 1.9020240 * 3 F 1.4036603 * 2.2042000 * .0000000 1.9020240 * 4 H 1.0091902 * 1.9020240 * 1.9020240 * .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) N 1 S 1 5909.0000000 .001189999548 1 S 2 887.5000000 .009098996542 1 S 3 204.7000000 .044144983225 1 S 4 59.8400000 .150463942825 1 S 5 20.0000000 .356740864442 1 S 6 7.1930000 .446532830321 1 S 7 2.6860000 .145602944672 2 S 8 7.1930000 -.160405033446 2 S 9 .7000000 1.058215220651 3 S 10 .2133000 1.000000000000 4 P 11 26.7900000 .018253998243 4 P 12 5.9560000 .116460988791 4 P 13 1.7070000 .390177962446 4 P 14 .5314000 .637101938680 5 P 15 .1654000 1.000000000000 6 D 16 .8000000 1.000000000000 7 F 17 1.0000000 1.000000000000 F 8 S 18 9995.0000000 .001165998577 8 S 19 1506.0000000 .008875989168 8 S 20 350.3000000 .042379948279 8 S 21 104.1000000 .142928825569 8 S 22 34.8400000 .355371566302 8 S 23 12.2200000 .462084436069 8 S 24 4.3690000 .140847828108 9 S 25 12.2200000 -.148451921450 9 S 26 1.2080000 1.055269441626 10 S 27 .3634000 1.000000000000 11 P 28 44.3600000 .020876002398 11 P 29 10.0800000 .130107014946 11 P 30 2.9960000 .396166045508 11 P 31 .9383000 .620404071267 12 P 32 .2733000 1.000000000000 13 D 33 .9000000 1.000000000000 14 F 34 1.8500000 1.000000000000 F 15 S 35 9995.0000000 .001165998577 15 S 36 1506.0000000 .008875989168 15 S 37 350.3000000 .042379948279 15 S 38 104.1000000 .142928825569 15 S 39 34.8400000 .355371566302 15 S 40 12.2200000 .462084436069 15 S 41 4.3690000 .140847828108 16 S 42 12.2200000 -.148451921450 16 S 43 1.2080000 1.055269441626 17 S 44 .3634000 1.000000000000 18 P 45 44.3600000 .020876002398 18 P 46 10.0800000 .130107014946 18 P 47 2.9960000 .396166045508 18 P 48 .9383000 .620404071267 19 P 49 .2733000 1.000000000000 20 D 50 .9000000 1.000000000000 21 F 51 1.8500000 1.000000000000 H 22 S 52 19.2384000 .032827991019 22 S 53 2.8987200 .231203936751 22 S 54 .6534720 .817225776436 23 S 55 .1630642 1.000000000000 24 S 56 .0360000 1.000000000000 25 P 57 1.0000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 25 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 81 NUMBER OF ELECTRONS = 26 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 13 NUMBER OF OCCUPIED ORBITALS (BETA ) = 13 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 75.6264088392 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 81 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 = 81 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .05 TOTAL CPU TIME = .0 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.6140500000 -.1614600000 F 9.0 -1.1021000000 .2292400000 .0494900000 F 9.0 1.1021000000 .2292400000 .0494900000 H 1.0 .0000000000 -1.1936400000 .6647000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 51781 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 13 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .10 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .10 TOTAL CPU TIME = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 75.6264088392 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 884 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 105347 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 3320 INTEGRALS, T= .03 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -253.2284515976 -253.2284515976 .166669824 .000000000 4727487 984 ---------------START SECOND ORDER SCF--------------- 2 1 0 -253.7838498462 -.5553982486 .141728146 .070657703 4728081 1080 3 2 0 -253.8137853958 -.0299355496 .051246384 .030789757 4725214 1470 4 3 0 -253.8246050834 -.0108196876 .012006069 .005258727 4723021 1761 5 4 0 -253.8249552764 -.0003501930 .008709814 .002938464 4712758 2126 6 5 0 -253.8250343016 -.0000790251 .002046586 .000828459 4705068 2364 7 6 0 -253.8250424528 -.0000081513 .000508929 .000225926 4700594 2776 8 7 0 -253.8250434099 -.0000009570 .000185159 .000070881 4666770 3222 9 8 0 -253.8250434854 -.0000000755 .000044020 .000021699 4588207 4034 10 9 0 -253.8250434928 -.0000000074 .000008054 .000004970 4511457 4727 11 10 0 -253.8250434933 -.0000000005 .000004639 .000001148 4367738 6103 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 34.9 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 3.0 TIME TO SOLVE SCF EQUATIONS= .2 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8250434933 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.3468 -26.3468 -15.7812 -1.6863 -1.6031 A A A A A 1 N 1 S .000000 -.000004 .999662 -.088888 .000000 2 N 1 S .000000 -.000020 .000800 .184565 .000000 3 N 1 S .000000 .000487 -.000147 .108221 .000000 4 N 1 X .000066 .000000 .000000 .000000 -.117347 5 N 1 Y .000000 .000068 .002928 .075787 .000000 6 N 1 Z .000000 .000018 .003518 .036185 .000000 7 N 1 X .000159 .000000 .000000 .000000 -.010477 8 N 1 Y .000000 .000146 -.000187 .004035 .000000 9 N 1 Z .000000 .000071 -.000260 .007849 .000000 10 N 1 XX .000000 .000066 .000022 .017045 .000000 11 N 1 YY .000000 .000015 .000275 .008566 .000000 12 N 1 ZZ .000000 -.000061 .000848 -.006799 .000000 13 N 1 XY .000101 .000000 .000000 .000000 -.028381 14 N 1 XZ .000023 .000000 .000000 .000000 -.010195 15 N 1 YZ .000000 .000023 -.000015 .006528 .000000 16 N 1 XXX .000079 .000000 .000000 .000000 -.004162 17 N 1 YYY .000000 .000028 -.001522 .001161 .000000 18 N 1 ZZZ .000000 -.000012 -.001702 -.001667 .000000 19 N 1 XXY .000000 .000103 -.000746 .010490 .000000 20 N 1 XXZ .000000 .000027 -.000845 .003224 .000000 21 N 1 YYX .000076 .000000 .000000 .000000 -.006600 22 N 1 YYZ .000000 .000016 -.000774 .001434 .000000 23 N 1 ZZX -.000007 .000000 .000000 .000000 .003725 24 N 1 ZZY .000000 -.000004 -.000744 -.002593 .000000 25 N 1 XYZ .000031 .000000 .000000 .000000 -.003456 26 F 2 S -.707108 .707214 -.000055 -.156899 -.175577 27 F 2 S -.000128 .000116 .000014 .354499 .394095 28 F 2 S .000974 -.001010 .000091 .279485 .338758 29 F 2 X -.001006 .000986 .000125 .050122 .019666 30 F 2 Y .000776 -.000778 -.000108 -.031733 -.024214 31 F 2 Z .000128 -.000128 -.000036 -.004503 -.003429 32 F 2 X .000180 -.000187 .000135 .010276 .003314 33 F 2 Y -.000132 .000138 -.000098 -.006959 -.006096 34 F 2 Z -.000029 .000021 -.000004 .000128 .001308 35 F 2 XX -.000654 .000670 .000228 .008535 .002407 36 F 2 YY -.000732 .000722 .000112 .004727 .002873 37 F 2 ZZ -.000823 .000809 -.000056 .001026 .000551 38 F 2 XY -.000122 .000131 -.000240 -.005592 -.002458 39 F 2 XZ -.000031 .000032 -.000049 -.000819 -.000176 40 F 2 YZ .000025 -.000022 .000038 .000180 -.000173 41 F 2 XXX .000455 -.000451 .000130 .003101 .001911 42 F 2 YYY -.000355 .000360 -.000036 -.001560 -.001593 43 F 2 ZZZ -.000061 .000064 -.000002 -.000084 -.000100 44 F 2 XXY -.000154 .000154 -.000169 -.002005 -.001128 45 F 2 XXZ -.000025 .000026 -.000033 -.000373 -.000222 46 F 2 YYX .000198 -.000206 .000105 .001569 .001341 47 F 2 YYZ -.000027 .000027 -.000017 -.000099 -.000149 48 F 2 ZZX .000204 -.000213 -.000030 .000532 .000625 49 F 2 ZZY -.000163 .000165 .000018 -.000410 -.000413 50 F 2 XYZ -.000001 .000001 .000025 .000160 .000124 51 F 3 S .707212 .707110 -.000055 -.156899 .175577 52 F 3 S .000128 .000115 .000014 .354499 -.394095 53 F 3 S -.000974 -.001010 .000091 .279485 -.338758 54 F 3 X -.001006 -.000986 -.000125 -.050122 .019666 55 F 3 Y -.000777 -.000778 -.000108 -.031733 .024214 56 F 3 Z -.000128 -.000128 -.000036 -.004503 .003429 57 F 3 X .000180 .000187 -.000135 -.010276 .003314 58 F 3 Y .000132 .000138 -.000098 -.006959 .006096 59 F 3 Z .000029 .000021 -.000004 .000128 -.001308 60 F 3 XX .000654 .000670 .000228 .008535 -.002407 61 F 3 YY .000732 .000722 .000112 .004727 -.002873 62 F 3 ZZ .000823 .000809 -.000056 .001026 -.000551 63 F 3 XY -.000122 -.000131 .000240 .005592 -.002458 64 F 3 XZ -.000031 -.000032 .000049 .000819 -.000176 65 F 3 YZ -.000025 -.000022 .000038 .000180 .000173 66 F 3 XXX .000455 .000451 -.000130 -.003101 .001911 67 F 3 YYY .000356 .000360 -.000036 -.001560 .001593 68 F 3 ZZZ .000061 .000064 -.000002 -.000084 .000100 69 F 3 XXY .000154 .000154 -.000169 -.002005 .001128 70 F 3 XXZ .000025 .000026 -.000033 -.000373 .000222 71 F 3 YYX .000198 .000206 -.000105 -.001569 .001341 72 F 3 YYZ .000027 .000027 -.000017 -.000099 .000149 73 F 3 ZZX .000205 .000213 .000030 -.000532 .000625 74 F 3 ZZY .000163 .000165 .000018 -.000410 .000413 75 F 3 XYZ -.000001 -.000001 -.000025 -.000160 .000124 76 H 4 S .000000 -.000030 .000355 .035753 .000000 77 H 4 S .000000 -.000030 .000050 -.007916 .000000 78 H 4 S .000000 .000035 .000020 .005494 .000000 79 H 4 X .000020 .000000 .000000 .000000 -.001953 80 H 4 Y .000000 .000019 .000100 .004569 .000000 81 H 4 Z .000000 -.000010 -.000121 -.004486 .000000 6 7 8 9 10 -1.1332 -.8107 -.7592 -.7567 -.6853 A A A A A 1 N 1 S -.186604 .022721 .000000 .035907 .000000 2 N 1 S .433258 -.064783 .000000 -.089234 .000000 3 N 1 S .323632 -.026493 .000000 -.104884 .000000 4 N 1 X .000000 .000000 .363459 .000000 .008913 5 N 1 Y -.080880 -.288343 .000000 .189461 .000000 6 N 1 Z .114829 .295623 .000000 .226058 .000000 7 N 1 X .000000 .000000 .054089 .000000 -.005409 8 N 1 Y -.026111 -.032278 .000000 .057042 .000000 9 N 1 Z .020067 .073021 .000000 .069170 .000000 10 N 1 XX -.000721 -.013374 .000000 -.014504 .000000 11 N 1 YY .003028 -.023598 .000000 .014382 .000000 12 N 1 ZZ .015731 .026646 .000000 .007600 .000000 13 N 1 XY .000000 .000000 .032569 .000000 .006570 14 N 1 XZ .000000 .000000 .018868 .000000 -.022409 15 N 1 YZ -.010128 -.013597 .000000 .021784 .000000 16 N 1 XXX .000000 .000000 .010938 .000000 .001447 17 N 1 YYY .005198 -.004799 .000000 .004749 .000000 18 N 1 ZZZ .002380 -.002926 .000000 -.004165 .000000 19 N 1 XXY .002533 -.003225 .000000 -.000840 .000000 20 N 1 XXZ -.000180 .001600 .000000 .002296 .000000 21 N 1 YYX .000000 .000000 .002294 .000000 .003527 22 N 1 YYZ .002128 .001321 .000000 .002596 .000000 23 N 1 ZZX .000000 .000000 -.001752 .000000 -.004354 24 N 1 ZZY -.001017 -.001429 .000000 .000041 .000000 25 N 1 XYZ .000000 .000000 .000514 .000000 -.006265 26 F 2 S .081409 -.022382 -.035256 .010772 .000498 27 F 2 S -.176521 .051246 .078259 -.021007 -.004781 28 F 2 S -.232680 .064367 .120759 -.044471 .004454 29 F 2 X .131576 -.253239 -.166201 .305589 .005112 30 F 2 Y -.118024 -.064203 .398003 .163755 -.108918 31 F 2 Z -.005741 .268584 .082342 .305053 .534981 32 F 2 X .041254 -.112465 -.076437 .134532 .004162 33 F 2 Y -.037131 -.027703 .176089 .073532 -.052964 34 F 2 Z -.003180 .111223 .033564 .134637 .251343 35 F 2 XX .012461 -.012913 -.006427 .014269 -.001704 36 F 2 YY .009152 .005128 -.013045 -.005265 .001297 37 F 2 ZZ .000182 .001183 .003628 -.000866 -.003056 38 F 2 XY -.013200 .004458 .015757 -.002591 -.002329 39 F 2 XZ -.001393 .009829 .002842 .007221 .008975 40 F 2 YZ .000785 -.006848 -.002882 -.006016 -.008012 41 F 2 XXX .000943 -.002700 -.000486 .002941 -.000151 42 F 2 YYY -.000316 -.000671 .001678 .001294 -.000329 43 F 2 ZZZ -.000015 -.000563 -.000106 -.000506 -.000873 44 F 2 XXY -.002210 .001661 .002829 -.001783 -.000392 45 F 2 XXZ -.000226 .002158 .000713 .000982 .001824 46 F 2 YYX .001779 .000398 -.003317 -.000547 .000669 47 F 2 YYZ -.000059 .000878 .000679 .000886 .000932 48 F 2 ZZX -.000498 -.000162 .000478 -.001018 -.000804 49 F 2 ZZY .000449 .000370 -.000549 .000413 .000570 50 F 2 XYZ .000166 -.001749 -.000925 -.001328 -.001852 51 F 3 S .081409 -.022382 .035256 .010772 -.000498 52 F 3 S -.176521 .051246 -.078259 -.021007 .004781 53 F 3 S -.232680 .064367 -.120759 -.044471 -.004454 54 F 3 X -.131576 .253239 -.166201 -.305589 .005112 55 F 3 Y -.118024 -.064203 -.398003 .163755 .108918 56 F 3 Z -.005741 .268584 -.082342 .305053 -.534981 57 F 3 X -.041254 .112465 -.076437 -.134532 .004162 58 F 3 Y -.037131 -.027703 -.176089 .073532 .052964 59 F 3 Z -.003180 .111223 -.033564 .134637 -.251343 60 F 3 XX .012461 -.012913 .006427 .014269 .001704 61 F 3 YY .009152 .005128 .013045 -.005265 -.001297 62 F 3 ZZ .000182 .001183 -.003628 -.000866 .003056 63 F 3 XY .013200 -.004458 .015757 .002591 -.002329 64 F 3 XZ .001393 -.009829 .002842 -.007221 .008975 65 F 3 YZ .000785 -.006848 .002882 -.006016 .008012 66 F 3 XXX -.000943 .002700 -.000486 -.002941 -.000151 67 F 3 YYY -.000316 -.000671 -.001678 .001294 .000329 68 F 3 ZZZ -.000015 -.000563 .000106 -.000506 .000873 69 F 3 XXY -.002210 .001661 -.002829 -.001783 .000392 70 F 3 XXZ -.000226 .002158 -.000713 .000982 -.001824 71 F 3 YYX -.001779 -.000398 -.003317 .000547 .000669 72 F 3 YYZ -.000059 .000878 -.000679 .000886 -.000932 73 F 3 ZZX .000498 .000162 .000478 .001018 -.000804 74 F 3 ZZY .000449 .000370 .000549 .000413 -.000570 75 F 3 XYZ -.000166 .001749 -.000925 .001328 -.001852 76 H 4 S .173082 .166388 .000000 -.004392 .000000 77 H 4 S .032498 .096207 .000000 -.002578 .000000 78 H 4 S -.010133 .005384 .000000 -.007725 .000000 79 H 4 X .000000 .000000 .006662 .000000 -.002260 80 H 4 Y .009575 .004806 .000000 .004579 .000000 81 H 4 Z -.014626 -.007241 .000000 .003931 .000000 11 12 13 14 15 -.6432 -.6430 -.5076 .0650 .2327 A A A A A 1 N 1 S -.027332 .000000 .076646 .048097 .000000 2 N 1 S .061294 .000000 -.184099 -.071524 .000000 3 N 1 S .113794 .000000 -.313546 -.452235 .000000 4 N 1 X .000000 -.124489 .000000 .000000 .574628 5 N 1 Y -.291150 .000000 .165499 .086267 .000000 6 N 1 Z .072058 .000000 .580926 -.070018 .000000 7 N 1 X .000000 .012635 .000000 .000000 .995704 8 N 1 Y -.051217 .000000 .089078 -.015010 .000000 9 N 1 Z .009111 .000000 .217568 .045520 .000000 10 N 1 XX -.037833 .000000 .005593 .010133 .000000 11 N 1 YY .009881 .000000 -.000868 .017573 .000000 12 N 1 ZZ .018500 .000000 .016958 .020123 .000000 13 N 1 XY .000000 -.028572 .000000 .000000 -.029928 14 N 1 XZ .000000 -.008747 .000000 .000000 .013362 15 N 1 YZ -.028392 .000000 -.007276 -.002371 .000000 16 N 1 XXX .000000 .004043 .000000 .000000 .006086 17 N 1 YYY .002290 .000000 .001482 -.001304 .000000 18 N 1 ZZZ .004924 .000000 -.000121 -.004596 .000000 19 N 1 XXY -.005862 .000000 .004452 -.004057 .000000 20 N 1 XXZ -.006190 .000000 .000171 -.003332 .000000 21 N 1 YYX .000000 -.011650 .000000 .000000 -.000002 22 N 1 YYZ .003400 .000000 -.000470 -.002889 .000000 23 N 1 ZZX .000000 -.001335 .000000 .000000 -.000771 24 N 1 ZZY -.004757 .000000 -.007846 -.000860 .000000 25 N 1 XYZ .000000 -.003475 .000000 .000000 -.007184 26 F 2 S -.006349 .004602 -.002247 .018670 -.060538 27 F 2 S .016887 -.012393 .014573 -.000504 .057900 28 F 2 S .011745 -.007616 -.014442 -.182285 .608276 29 F 2 X .006291 .480612 .032327 .043965 .141465 30 F 2 Y .451898 .260564 -.101634 -.030509 -.253932 31 F 2 Z -.161400 .050869 -.325136 -.018330 -.051535 32 F 2 X .001585 .234530 .009782 .069638 .216285 33 F 2 Y .228419 .119454 -.058094 -.045454 -.317490 34 F 2 Z -.079838 .022046 -.182408 -.040829 -.085395 35 F 2 XX -.000392 .013387 .006062 .022377 -.027449 36 F 2 YY -.006778 -.007693 .005027 .019652 -.039532 37 F 2 ZZ .003773 -.002588 .001121 .022317 -.028726 38 F 2 XY .009824 -.005685 -.003641 .000195 .003312 39 F 2 XZ -.001279 -.000524 .001104 -.002975 .000745 40 F 2 YZ .000240 -.000496 -.002124 .001290 -.002410 41 F 2 XXX -.000681 .004073 .001179 -.001080 .000099 42 F 2 YYY .001295 .001383 -.000138 .000815 .001572 43 F 2 ZZZ .000263 .000048 .000483 .001523 .001525 44 F 2 XXY .001631 -.001891 -.001028 .000215 -.000099 45 F 2 XXZ -.000328 -.000390 -.000257 .000303 .000621 46 F 2 YYX -.002387 -.000576 .001018 -.000700 -.000646 47 F 2 YYZ .000254 .000367 .000170 .000565 .000930 48 F 2 ZZX .000125 -.000176 .000083 -.000406 -.000173 49 F 2 ZZY -.000497 -.000054 .000242 .000202 .000371 50 F 2 XYZ -.000028 -.000176 .000102 .000239 -.000128 51 F 3 S -.006349 -.004602 -.002247 .018670 .060538 52 F 3 S .016887 .012393 .014573 -.000504 -.057900 53 F 3 S .011745 .007616 -.014442 -.182285 -.608276 54 F 3 X -.006292 .480612 -.032327 -.043965 .141465 55 F 3 Y .451898 -.260563 -.101634 -.030509 .253932 56 F 3 Z -.161400 -.050869 -.325136 -.018330 .051535 57 F 3 X -.001585 .234530 -.009782 -.069638 .216285 58 F 3 Y .228419 -.119453 -.058094 -.045454 .317490 59 F 3 Z -.079838 -.022046 -.182408 -.040829 .085395 60 F 3 XX -.000392 -.013387 .006062 .022377 .027449 61 F 3 YY -.006778 .007693 .005027 .019652 .039532 62 F 3 ZZ .003773 .002588 .001121 .022317 .028726 63 F 3 XY -.009824 -.005685 .003641 -.000195 .003312 64 F 3 XZ .001279 -.000524 -.001104 .002975 .000745 65 F 3 YZ .000240 .000496 -.002124 .001290 .002410 66 F 3 XXX .000681 .004073 -.001179 .001080 .000099 67 F 3 YYY .001295 -.001383 -.000138 .000815 -.001572 68 F 3 ZZZ .000263 -.000048 .000483 .001523 -.001525 69 F 3 XXY .001631 .001891 -.001028 .000215 .000099 70 F 3 XXZ -.000328 .000390 -.000257 .000303 -.000621 71 F 3 YYX .002387 -.000576 -.001018 .000700 -.000646 72 F 3 YYZ .000254 -.000367 .000170 .000565 -.000930 73 F 3 ZZX -.000125 -.000176 -.000083 .000406 -.000173 74 F 3 ZZY -.000497 .000054 .000242 .000202 -.000371 75 F 3 XYZ .000028 -.000176 -.000102 -.000239 -.000128 76 H 4 S .158433 .000000 .126403 .016426 .000000 77 H 4 S .113804 .000000 .117907 -.160393 .000000 78 H 4 S .003064 .000000 -.039434 1.260377 .000000 79 H 4 X .000000 -.001783 .000000 .000000 .022659 80 H 4 Y -.001905 .000000 .008574 -.012008 .000000 81 H 4 Z -.006500 .000000 .004934 .016189 .000000 16 17 18 19 20 .2370 .2929 .5809 .6072 .6354 A A A A A 1 N 1 S -.125586 .054123 -.009277 .000000 -.039718 2 N 1 S .258079 -.022603 -.235426 .000000 .243658 3 N 1 S 1.148870 -1.209519 1.011890 .000000 .235319 4 N 1 X .000000 .000000 .000000 -.772559 .000000 5 N 1 Y .454648 .284360 -.635051 .000000 .233792 6 N 1 Z .146464 -.318995 -.318714 .000000 -.537097 7 N 1 X .000000 .000000 .000000 1.511039 .000000 8 N 1 Y .717660 .811259 1.431485 .000000 -.910190 9 N 1 Z .324459 -.850376 .690872 .000000 1.624729 10 N 1 XX -.026556 .013180 .036111 .000000 .042587 11 N 1 YY -.010375 .025768 -.033918 .000000 .052006 12 N 1 ZZ .026475 .025374 -.049775 .000000 -.003816 13 N 1 XY .000000 .000000 .000000 .059313 .000000 14 N 1 XZ .000000 .000000 .000000 .007058 .000000 15 N 1 YZ .001974 -.005011 -.023635 .000000 .007372 16 N 1 XXX .000000 .000000 .000000 -.105862 .000000 17 N 1 YYY .007790 .001764 -.096743 .000000 .063685 18 N 1 ZZZ .015015 -.006508 -.040547 .000000 -.134662 19 N 1 XXY .003975 -.003820 -.007456 .000000 .019341 20 N 1 XXZ .001617 -.008630 -.016050 .000000 -.064669 21 N 1 YYX .000000 .000000 .000000 -.031788 .000000 22 N 1 YYZ .002767 -.011218 -.014260 .000000 -.061658 23 N 1 ZZX .000000 .000000 .000000 -.056090 .000000 24 N 1 ZZY -.004437 .001159 -.062265 .000000 .027731 25 N 1 XYZ .000000 .000000 .000000 .004516 .000000 26 F 2 S .067033 .008211 .025863 -.017038 -.004087 27 F 2 S -.057161 -.018062 .122103 -.091777 .021543 28 F 2 S -.671304 -.056841 -.833432 .662321 .101560 29 F 2 X -.307718 -.065708 .142704 -.211311 -.033359 30 F 2 Y .129791 .003767 -.135441 .075064 .070861 31 F 2 Z .029856 .043673 -.059445 .027730 -.108366 32 F 2 X -.437097 -.086401 -.357218 .088856 .053221 33 F 2 Y .179040 -.031701 .070001 -.174743 .056439 34 F 2 Z .042383 .099136 -.004015 -.059235 -.170075 35 F 2 XX .042776 .000775 -.000249 -.034270 .025508 36 F 2 YY .031133 -.003341 .071439 -.021004 .004137 37 F 2 ZZ .038005 .005920 .087659 -.059970 -.002539 38 F 2 XY -.005834 -.000795 .035698 -.048375 -.009607 39 F 2 XZ -.001331 -.005951 .003735 -.011802 -.018967 40 F 2 YZ -.001167 -.001220 -.001125 .012178 .017784 41 F 2 XXX .002273 .001954 .004837 -.011413 .001543 42 F 2 YYY .001871 .001134 -.005243 .001278 .000348 43 F 2 ZZZ -.000439 -.002741 -.003035 .002654 -.002800 44 F 2 XXY .000080 .000644 .001015 -.000430 .000336 45 F 2 XXZ -.000053 -.001994 -.001115 .000670 -.003556 46 F 2 YYX .000425 .000218 .004532 -.001362 -.000780 47 F 2 YYZ .000177 -.001014 -.001566 .000352 -.002785 48 F 2 ZZX .001273 .001653 .005739 -.004515 .000454 49 F 2 ZZY .000220 -.000290 -.002438 .001513 -.000348 50 F 2 XYZ -.000270 .000317 .000061 .000950 .002004 51 F 3 S .067033 .008211 .025863 .017038 -.004087 52 F 3 S -.057161 -.018062 .122103 .091777 .021543 53 F 3 S -.671304 -.056841 -.833432 -.662321 .101561 54 F 3 X .307718 .065708 -.142704 -.211311 .033359 55 F 3 Y .129791 .003767 -.135441 -.075064 .070861 56 F 3 Z .029856 .043673 -.059445 -.027730 -.108366 57 F 3 X .437097 .086401 .357218 .088856 -.053221 58 F 3 Y .179040 -.031701 .070001 .174743 .056439 59 F 3 Z .042383 .099136 -.004015 .059235 -.170075 60 F 3 XX .042776 .000775 -.000249 .034270 .025508 61 F 3 YY .031133 -.003341 .071439 .021004 .004137 62 F 3 ZZ .038005 .005920 .087659 .059970 -.002539 63 F 3 XY .005834 .000795 -.035698 -.048375 .009607 64 F 3 XZ .001331 .005951 -.003735 -.011802 .018967 65 F 3 YZ -.001167 -.001220 -.001125 -.012178 .017784 66 F 3 XXX -.002273 -.001954 -.004837 -.011413 -.001543 67 F 3 YYY .001871 .001134 -.005243 -.001278 .000348 68 F 3 ZZZ -.000439 -.002741 -.003035 -.002654 -.002800 69 F 3 XXY .000080 .000644 .001015 .000430 .000336 70 F 3 XXZ -.000053 -.001994 -.001115 -.000670 -.003556 71 F 3 YYX -.000425 -.000218 -.004532 -.001362 .000780 72 F 3 YYZ .000177 -.001014 -.001566 -.000352 -.002785 73 F 3 ZZX -.001273 -.001653 -.005739 -.004515 -.000454 74 F 3 ZZY .000220 -.000290 -.002438 -.001513 -.000348 75 F 3 XYZ .000270 -.000317 -.000061 .000950 -.002004 76 H 4 S -.013017 .110299 .027043 .000000 -.145696 77 H 4 S -.531597 2.547277 -.222799 .000000 -1.016131 78 H 4 S .260471 -.845153 .158580 .000000 .156313 79 H 4 X .000000 .000000 .000000 -.022553 .000000 80 H 4 Y .010304 .007022 -.027675 .000000 -.006363 81 H 4 Z .018996 .002437 .012626 .000000 -.016897 21 22 23 24 25 .9763 .9893 .9947 1.0071 1.0389 A A A A A 1 N 1 S -.002811 -.002330 .000000 -.029180 .000000 2 N 1 S -.269450 -.729479 .000000 -.197375 .000000 3 N 1 S .623929 2.619154 .000000 .094604 .000000 4 N 1 X .000000 .000000 .144850 .000000 -.008319 5 N 1 Y .029273 .261957 .000000 -.129541 .000000 6 N 1 Z -.005672 -.033227 .000000 .186212 .000000 7 N 1 X .000000 .000000 .027668 .000000 .080756 8 N 1 Y -.507133 -.168970 .000000 .366854 .000000 9 N 1 Z .077720 .484494 .000000 -.610037 .000000 10 N 1 XX -.050168 -.006212 .000000 -.052700 .000000 11 N 1 YY -.032940 -.050097 .000000 -.141468 .000000 12 N 1 ZZ -.075296 -.160993 .000000 -.109868 .000000 13 N 1 XY .000000 .000000 .207499 .000000 -.027801 14 N 1 XZ .000000 .000000 .033481 .000000 -.052013 15 N 1 YZ .026615 .007783 .000000 .172776 .000000 16 N 1 XXX .000000 .000000 .160532 .000000 -.031183 17 N 1 YYY -.004911 .124756 .000000 -.012505 .000000 18 N 1 ZZZ .001231 .032550 .000000 -.032145 .000000 19 N 1 XXY .027227 .115721 .000000 -.021930 .000000 20 N 1 XXZ -.002769 .017170 .000000 -.020013 .000000 21 N 1 YYX .000000 .000000 .083996 .000000 -.026106 22 N 1 YYZ -.010834 .031821 .000000 -.029444 .000000 23 N 1 ZZX .000000 .000000 .055024 .000000 .007116 24 N 1 ZZY .010551 .016493 .000000 .036088 .000000 25 N 1 XYZ .000000 .000000 .014903 .000000 .024481 26 F 2 S -.000107 .022619 -.021945 .003800 .000002 27 F 2 S -.174951 -.229186 .281378 -.179791 -.080803 28 F 2 S .335647 -.029060 -.287717 .210087 .155873 29 F 2 X -.289521 .349962 -.267064 -.019938 .042922 30 F 2 Y -.379801 -.122517 .303838 .203596 .057959 31 F 2 Z -.144955 -.055496 -.015117 -.355758 -.497789 32 F 2 X .410939 -.877846 .726192 -.014789 -.106265 33 F 2 Y .624831 .528364 -.642480 -.301913 -.091044 34 F 2 Z .202273 .115940 -.020132 .604823 .805240 35 F 2 XX -.047946 -.122309 .103421 -.072678 -.035034 36 F 2 YY -.074648 -.093380 .114732 -.057174 -.030380 37 F 2 ZZ -.073141 -.066770 .090348 -.049256 -.035794 38 F 2 XY .033765 .042549 -.019296 .000301 .004243 39 F 2 XZ .013861 .011826 -.004367 .034972 -.011356 40 F 2 YZ .001556 -.004268 -.000153 -.007353 -.017871 41 F 2 XXX -.041316 .055016 -.059661 -.005156 .008681 42 F 2 YYY -.057985 -.027996 .059725 .032858 .007943 43 F 2 ZZZ -.020773 -.010535 .002466 -.054190 -.078150 44 F 2 XXY -.022300 -.003332 .016165 .013351 .006000 45 F 2 XXZ -.007991 -.001764 -.002573 -.021520 -.036011 46 F 2 YYX -.020807 .019702 -.022096 -.001794 .003509 47 F 2 YYZ -.009442 -.003019 -.000574 -.024889 -.033548 48 F 2 ZZX -.019058 .028811 -.032423 -.002419 .004786 49 F 2 ZZY -.026006 -.014655 .029100 .014566 .003608 50 F 2 XYZ -.000386 -.002629 .002878 -.000110 -.001418 51 F 3 S -.000107 .022619 .021945 .003800 -.000002 52 F 3 S -.174951 -.229186 -.281378 -.179791 .080803 53 F 3 S .335647 -.029060 .287717 .210087 -.155873 54 F 3 X .289521 -.349962 -.267064 .019938 .042922 55 F 3 Y -.379801 -.122517 -.303838 .203596 -.057959 56 F 3 Z -.144955 -.055496 .015117 -.355758 .497789 57 F 3 X -.410939 .877847 .726192 .014789 -.106265 58 F 3 Y .624831 .528364 .642480 -.301913 .091044 59 F 3 Z .202273 .115940 .020132 .604823 -.805239 60 F 3 XX -.047946 -.122309 -.103421 -.072678 .035034 61 F 3 YY -.074648 -.093380 -.114732 -.057174 .030380 62 F 3 ZZ -.073141 -.066770 -.090348 -.049256 .035794 63 F 3 XY -.033765 -.042549 -.019296 -.000301 .004243 64 F 3 XZ -.013861 -.011826 -.004367 -.034972 -.011356 65 F 3 YZ .001556 -.004268 .000153 -.007353 .017871 66 F 3 XXX .041316 -.055016 -.059661 .005156 .008681 67 F 3 YYY -.057985 -.027996 -.059725 .032858 -.007943 68 F 3 ZZZ -.020773 -.010535 -.002466 -.054190 .078150 69 F 3 XXY -.022300 -.003332 -.016165 .013351 -.006000 70 F 3 XXZ -.007991 -.001764 .002573 -.021520 .036011 71 F 3 YYX .020807 -.019702 -.022096 .001794 .003509 72 F 3 YYZ -.009442 -.003019 .000574 -.024889 .033548 73 F 3 ZZX .019058 -.028811 -.032423 .002419 .004786 74 F 3 ZZY -.026006 -.014655 -.029100 .014566 -.003608 75 F 3 XYZ .000386 .002629 .002878 .000110 -.001418 76 H 4 S -.075567 .004848 .000000 -.540547 .000000 77 H 4 S -.244383 -.737538 .000000 1.024204 .000000 78 H 4 S -.092658 -.238092 .000000 -.384628 .000000 79 H 4 X .000000 .000000 -.066335 .000000 -.088345 80 H 4 Y -.017154 -.056238 .000000 .168853 .000000 81 H 4 Z -.016523 .046350 .000000 -.088480 .000000 26 27 28 29 30 1.1075 1.1960 1.2258 1.6205 1.6285 A A A A A 1 N 1 S -.022364 .000000 -.047096 -.010294 .000000 2 N 1 S .644471 .000000 -.981619 -.263528 .000000 3 N 1 S -1.404473 .000000 2.044098 1.131577 .000000 4 N 1 X .000000 -.086479 .000000 .000000 -.087181 5 N 1 Y -.193250 .000000 .033417 .098788 .000000 6 N 1 Z .270452 .000000 -.122553 -.110881 .000000 7 N 1 X .000000 .703135 .000000 .000000 -.253745 8 N 1 Y .311593 .000000 -.561879 -.066066 .000000 9 N 1 Z -.289530 .000000 1.311382 .361222 .000000 10 N 1 XX .248869 .000000 -.304557 .198238 .000000 11 N 1 YY .081954 .000000 -.237265 -.555915 .000000 12 N 1 ZZ -.117104 .000000 -.189267 .321377 .000000 13 N 1 XY .000000 -.041845 .000000 .000000 -.152084 14 N 1 XZ .000000 -.004586 .000000 .000000 .626390 15 N 1 YZ .233023 .000000 .057992 .201400 .000000 16 N 1 XXX .000000 .011487 .000000 .000000 .005981 17 N 1 YYY .029214 .000000 -.039044 -.024821 .000000 18 N 1 ZZZ -.077854 .000000 -.059029 .035978 .000000 19 N 1 XXY -.004546 .000000 -.065423 .053182 .000000 20 N 1 XXZ .025980 .000000 -.017728 .019820 .000000 21 N 1 YYX .000000 -.045207 .000000 .000000 -.006440 22 N 1 YYZ -.044791 .000000 -.022992 .019880 .000000 23 N 1 ZZX .000000 -.015432 .000000 .000000 .022305 24 N 1 ZZY .090821 .000000 .005046 .005069 .000000 25 N 1 XYZ .000000 -.008734 .000000 .000000 .019039 26 F 2 S .007643 -.003962 -.005027 .015759 .009559 27 F 2 S -.129661 -.076032 -.484768 .454229 .113159 28 F 2 S .233063 .331157 .722072 -1.024487 -.333562 29 F 2 X .066368 .312568 -.140108 .012467 -.027523 30 F 2 Y -.106497 .363953 .124516 -.043969 .024281 31 F 2 Z .171984 .078352 .246200 .040302 -.033613 32 F 2 X -.176260 -.666746 .238806 -.114029 .014439 33 F 2 Y .287537 -.773027 -.193538 .338596 -.003920 34 F 2 Z -.357730 -.170218 -.672823 -.152115 .252814 35 F 2 XX -.042039 .036049 -.163950 -.017710 .044557 36 F 2 YY -.010001 -.066291 -.173938 .298447 -.015015 37 F 2 ZZ -.065499 -.052189 -.173564 .184940 .116891 38 F 2 XY -.027843 .024388 .062606 -.122245 .041876 39 F 2 XZ .018313 .003252 .047255 .115902 -.163983 40 F 2 YZ -.022564 -.003695 -.029030 -.026490 .194097 41 F 2 XXX .021780 .063966 -.031635 -.014932 -.001629 42 F 2 YYY -.033895 .061982 .031374 -.020585 .006632 43 F 2 ZZZ .031548 .013006 .053066 .009502 -.018861 44 F 2 XXY -.011278 .030402 .012230 -.008826 .001950 45 F 2 XXZ .015830 .006640 .022837 .012301 -.012985 46 F 2 YYX .009631 .026261 -.015369 .004960 -.004568 47 F 2 YYZ .014301 .006125 .022571 .004903 -.017312 48 F 2 ZZX .009683 .027939 -.017119 .002436 .001469 49 F 2 ZZY -.014042 .027194 .015041 -.010943 -.002078 50 F 2 XYZ -.001539 -.000383 .000337 -.003165 .008858 51 F 3 S .007643 .003962 -.005027 .015759 -.009559 52 F 3 S -.129661 .076032 -.484768 .454229 -.113159 53 F 3 S .233063 -.331157 .722072 -1.024487 .333562 54 F 3 X -.066368 .312568 .140108 -.012467 -.027523 55 F 3 Y -.106497 -.363953 .124516 -.043969 -.024281 56 F 3 Z .171984 -.078352 .246200 .040302 .033613 57 F 3 X .176260 -.666746 -.238806 .114029 .014439 58 F 3 Y .287537 .773027 -.193538 .338596 .003920 59 F 3 Z -.357730 .170218 -.672823 -.152115 -.252814 60 F 3 XX -.042039 -.036049 -.163950 -.017710 -.044557 61 F 3 YY -.010001 .066291 -.173938 .298447 .015015 62 F 3 ZZ -.065499 .052189 -.173564 .184940 -.116891 63 F 3 XY .027843 .024388 -.062606 .122245 .041876 64 F 3 XZ -.018313 .003252 -.047255 -.115902 -.163983 65 F 3 YZ -.022564 .003695 -.029030 -.026490 -.194097 66 F 3 XXX -.021780 .063966 .031635 .014932 -.001629 67 F 3 YYY -.033895 -.061982 .031374 -.020585 -.006632 68 F 3 ZZZ .031548 -.013006 .053066 .009502 .018861 69 F 3 XXY -.011278 -.030402 .012230 -.008826 -.001950 70 F 3 XXZ .015830 -.006640 .022837 .012301 .012985 71 F 3 YYX -.009631 .026261 .015369 -.004960 -.004568 72 F 3 YYZ .014301 -.006125 .022571 .004903 .017312 73 F 3 ZZX -.009683 .027939 .017119 -.002436 .001469 74 F 3 ZZY -.014042 -.027194 .015041 -.010943 .002078 75 F 3 XYZ .001539 -.000383 -.000337 .003165 .008858 76 H 4 S -.763347 .000000 -.223384 -.040019 .000000 77 H 4 S 1.867622 .000000 -1.350645 -.390159 .000000 78 H 4 S -.382328 .000000 .053889 .098715 .000000 79 H 4 X .000000 .015319 .000000 .000000 .385463 80 H 4 Y .104671 .000000 .045815 .270700 .000000 81 H 4 Z -.244536 .000000 -.004782 .265560 .000000 31 32 33 34 35 1.7489 1.7871 2.1232 2.1853 2.2220 A A A A A 1 N 1 S .001357 .000000 -.047061 .000000 -.016846 2 N 1 S .126536 .000000 -1.035155 .000000 -.838578 3 N 1 S -.698045 .000000 3.181461 .000000 2.500401 4 N 1 X .000000 .074942 .000000 .033307 .000000 5 N 1 Y .126414 .000000 .118104 .000000 .119436 6 N 1 Z .098487 .000000 .097066 .000000 .077577 7 N 1 X .000000 1.075897 .000000 .537609 .000000 8 N 1 Y -.311694 .000000 .484304 .000000 1.033418 9 N 1 Z -.162893 .000000 .905082 .000000 .394096 10 N 1 XX .509655 .000000 -.146914 .000000 .339970 11 N 1 YY -.343217 .000000 .026431 .000000 .081682 12 N 1 ZZ -.229076 .000000 -.272630 .000000 -.490236 13 N 1 XY .000000 .061391 .000000 .654047 .000000 14 N 1 XZ .000000 .057104 .000000 .114989 .000000 15 N 1 YZ -.434649 .000000 -.256133 .000000 .175286 16 N 1 XXX .000000 .125211 .000000 -.227532 .000000 17 N 1 YYY -.041652 .000000 .015794 .000000 -.102752 18 N 1 ZZZ -.040219 .000000 -.141377 .000000 .037353 19 N 1 XXY -.067140 .000000 .059178 .000000 -.063176 20 N 1 XXZ -.007146 .000000 .046406 .000000 -.035404 21 N 1 YYX .000000 .110131 .000000 -.036765 .000000 22 N 1 YYZ -.051569 .000000 -.172417 .000000 .120544 23 N 1 ZZX .000000 -.011289 .000000 .062541 .000000 24 N 1 ZZY -.022971 .000000 .154671 .000000 -.051897 25 N 1 XYZ .000000 .032235 .000000 -.018488 .000000 26 F 2 S -.008754 -.047180 .040515 -.030094 .051647 27 F 2 S -.458631 -1.406549 .860935 -.067005 .717847 28 F 2 S .990947 3.036055 -2.277766 .505843 -2.147494 29 F 2 X -.055180 -.105656 -.024234 .191922 -.112420 30 F 2 Y .075692 .092634 -.012669 -.075384 .109984 31 F 2 Z .009572 .026654 .033692 -.026905 .011583 32 F 2 X .314773 .583413 -.495498 -.070816 -.440355 33 F 2 Y -.074094 -.552663 .358576 -.077670 .145722 34 F 2 Z .086191 -.137589 -.071026 -.013044 .041430 35 F 2 XX -.378040 -.603187 .160592 -.234187 .313271 36 F 2 YY .090477 -.497149 .182565 .293641 .288907 37 F 2 ZZ -.138833 -.310743 .469860 -.226815 .130452 38 F 2 XY -.014610 .063107 -.173927 .275713 -.165699 39 F 2 XZ -.145983 .006775 -.223676 .080981 .182297 40 F 2 YZ .111373 -.044866 -.201505 .121863 .233793 41 F 2 XXX -.025823 -.038931 -.004371 .000952 -.000233 42 F 2 YYY -.010587 .030007 -.001230 -.012723 -.005325 43 F 2 ZZZ -.006771 .006877 .002678 .002752 .001013 44 F 2 XXY .002303 .005603 .002579 .004166 .007964 45 F 2 XXZ -.010817 .000825 -.008212 .001221 .008877 46 F 2 YYX .001307 -.011429 -.002516 .005575 .000380 47 F 2 YYZ -.006043 .003330 .008211 -.005893 -.006182 48 F 2 ZZX -.006495 -.013475 .012563 -.004784 .001806 49 F 2 ZZY .000661 .011826 -.004903 .004285 .001311 50 F 2 XYZ .005506 .001460 -.001254 .002696 -.000311 51 F 3 S -.008754 .047180 .040515 .030094 .051647 52 F 3 S -.458631 1.406549 .860935 .067005 .717847 53 F 3 S .990947 -3.036055 -2.277766 -.505843 -2.147494 54 F 3 X .055180 -.105656 .024234 .191922 .112420 55 F 3 Y .075692 -.092634 -.012669 .075384 .109984 56 F 3 Z .009572 -.026654 .033692 .026905 .011583 57 F 3 X -.314773 .583413 .495498 -.070816 .440355 58 F 3 Y -.074094 .552663 .358576 .077670 .145722 59 F 3 Z .086191 .137589 -.071026 .013044 .041430 60 F 3 XX -.378040 .603187 .160592 .234187 .313271 61 F 3 YY .090477 .497149 .182565 -.293641 .288907 62 F 3 ZZ -.138833 .310743 .469860 .226815 .130452 63 F 3 XY .014610 .063107 .173927 .275713 .165699 64 F 3 XZ .145983 .006775 .223676 .080981 -.182297 65 F 3 YZ .111373 .044866 -.201505 -.121863 .233793 66 F 3 XXX .025823 -.038931 .004371 .000952 .000233 67 F 3 YYY -.010587 -.030007 -.001230 .012723 -.005325 68 F 3 ZZZ -.006771 -.006877 .002678 -.002752 .001013 69 F 3 XXY .002303 -.005603 .002579 -.004166 .007964 70 F 3 XXZ -.010817 -.000825 -.008212 -.001221 .008877 71 F 3 YYX -.001307 -.011429 .002516 .005575 -.000380 72 F 3 YYZ -.006043 -.003330 .008211 .005893 -.006182 73 F 3 ZZX .006495 -.013475 -.012563 -.004784 -.001806 74 F 3 ZZY .000661 -.011826 -.004903 -.004285 .001311 75 F 3 XYZ -.005506 .001460 .001254 .002696 .000311 76 H 4 S .042570 .000000 -.427953 .000000 -.045880 77 H 4 S .036808 .000000 -.568714 .000000 -.410249 78 H 4 S -.046890 .000000 .088893 .000000 .139826 79 H 4 X .000000 .013004 .000000 .078423 .000000 80 H 4 Y -.042443 .000000 .156369 .000000 -.431332 81 H 4 Z -.083766 .000000 -.329149 .000000 .022147 36 37 38 39 40 2.2759 2.2920 2.3467 2.3791 2.4404 A A A A A 1 N 1 S .003867 .000000 .000000 -.006244 .000000 2 N 1 S -.272414 .000000 .000000 -.191047 .000000 3 N 1 S .757736 .000000 .000000 .512292 .000000 4 N 1 X .000000 -.055494 -.006451 .000000 .187033 5 N 1 Y -.088332 .000000 .000000 -.203701 .000000 6 N 1 Z .000036 .000000 .000000 .196733 .000000 7 N 1 X .000000 -.426843 .096811 .000000 .085872 8 N 1 Y .263153 .000000 .000000 -.190447 .000000 9 N 1 Z .038235 .000000 .000000 .317165 .000000 10 N 1 XX .133380 .000000 .000000 -.057011 .000000 11 N 1 YY .130690 .000000 .000000 .106513 .000000 12 N 1 ZZ -.239275 .000000 .000000 -.146037 .000000 13 N 1 XY .000000 -.273851 .103156 .000000 -.415244 14 N 1 XZ .000000 -.211520 .056348 .000000 -.116423 15 N 1 YZ .055929 .000000 .000000 -.085181 .000000 16 N 1 XXX .000000 -.002899 .005914 .000000 -.031883 17 N 1 YYY .106381 .000000 .000000 .109910 .000000 18 N 1 ZZZ .021625 .000000 .000000 -.041838 .000000 19 N 1 XXY -.068277 .000000 .000000 .040147 .000000 20 N 1 XXZ .074644 .000000 .000000 -.177838 .000000 21 N 1 YYX .000000 .140283 -.015783 .000000 .089147 22 N 1 YYZ -.024141 .000000 .000000 -.093469 .000000 23 N 1 ZZX .000000 .009914 -.029743 .000000 .023157 24 N 1 ZZY -.104277 .000000 .000000 .053673 .000000 25 N 1 XYZ .000000 -.091869 -.043317 .000000 .085390 26 F 2 S .011196 .023212 -.006558 -.003074 .013786 27 F 2 S .261095 -.004612 .012785 .123728 -.252644 28 F 2 S -.673727 -.292933 .056892 -.215275 .340464 29 F 2 X -.018756 -.101272 .028759 .020477 -.109799 30 F 2 Y .018383 .116057 -.025048 -.055566 .063514 31 F 2 Z .000662 -.064643 -.030177 .085930 .062351 32 F 2 X -.154918 .067885 -.020153 -.067250 .141181 33 F 2 Y .068354 -.007704 -.003048 .139624 -.083978 34 F 2 Z .039241 .093561 .032212 -.155451 -.083065 35 F 2 XX .286496 -.020576 .013892 .148507 .085997 36 F 2 YY .343809 .301195 -.281475 -.183689 .210646 37 F 2 ZZ -.410798 -.171450 .244538 .092007 -.394324 38 F 2 XY .151899 -.120710 -.091956 .050727 .108775 39 F 2 XZ -.286807 .307227 .468484 -.144551 -.081729 40 F 2 YZ -.183217 -.045654 .403571 .491571 .418373 41 F 2 XXX .005305 -.003164 .000791 .002743 -.003026 42 F 2 YYY -.009024 -.004502 .003512 .000829 .003229 43 F 2 ZZZ .000332 .002183 .000355 .000421 -.002202 44 F 2 XXY .007319 -.001611 -.001357 .002277 .002273 45 F 2 XXZ -.005327 .005800 .005154 -.003843 -.001043 46 F 2 YYX .000206 -.001121 .000605 -.003596 -.004082 47 F 2 YYZ .001893 .001267 -.004288 -.004159 .000845 48 F 2 ZZX -.003300 -.003764 .001231 .002813 -.000020 49 F 2 ZZY .003944 .000158 -.001613 -.003385 .000487 50 F 2 XYZ -.001687 -.003795 .000350 .003321 -.000204 51 F 3 S .011196 -.023212 .006558 -.003074 -.013786 52 F 3 S .261095 .004612 -.012785 .123728 .252644 53 F 3 S -.673727 .292933 -.056892 -.215275 -.340464 54 F 3 X .018756 -.101272 .028759 -.020477 -.109799 55 F 3 Y .018383 -.116057 .025048 -.055566 -.063514 56 F 3 Z .000662 .064643 .030177 .085930 -.062351 57 F 3 X .154918 .067885 -.020153 .067250 .141181 58 F 3 Y .068354 .007704 .003048 .139624 .083978 59 F 3 Z .039241 -.093561 -.032212 -.155451 .083065 60 F 3 XX .286496 .020576 -.013892 .148507 -.085997 61 F 3 YY .343809 -.301195 .281475 -.183689 -.210646 62 F 3 ZZ -.410798 .171450 -.244538 .092007 .394324 63 F 3 XY -.151899 -.120710 -.091956 -.050727 .108775 64 F 3 XZ .286807 .307227 .468484 .144551 -.081729 65 F 3 YZ -.183217 .045654 -.403571 .491571 -.418373 66 F 3 XXX -.005305 -.003164 .000791 -.002743 -.003026 67 F 3 YYY -.009024 .004502 -.003512 .000829 -.003229 68 F 3 ZZZ .000332 -.002183 -.000355 .000421 .002202 69 F 3 XXY .007319 .001611 .001357 .002277 -.002273 70 F 3 XXZ -.005327 -.005800 -.005154 -.003843 .001043 71 F 3 YYX -.000206 -.001121 .000605 .003596 -.004082 72 F 3 YYZ .001893 -.001267 .004288 -.004159 -.000845 73 F 3 ZZX .003300 -.003764 .001231 -.002813 -.000020 74 F 3 ZZY .003944 -.000158 .001613 -.003385 -.000487 75 F 3 XYZ .001687 -.003795 .000350 -.003321 -.000204 76 H 4 S -.011321 .000000 .000000 -.227810 .000000 77 H 4 S -.107913 .000000 .000000 -.033075 .000000 78 H 4 S .034227 .000000 .000000 -.043423 .000000 79 H 4 X .000000 .657851 -.126307 .000000 -.365589 80 H 4 Y .188294 .000000 .000000 .524369 .000000 81 H 4 Z .288135 .000000 .000000 .217699 .000000 41 42 43 44 45 2.4755 2.5051 2.8391 2.9485 2.9664 A A A A A 1 N 1 S .000000 -.017292 -.057995 -.040829 .000000 2 N 1 S .000000 -.277452 -.130521 .291489 .000000 3 N 1 S .000000 .730586 1.474787 -.132752 .000000 4 N 1 X .312491 .000000 .000000 .000000 .481775 5 N 1 Y .000000 .117513 .515620 .309507 .000000 6 N 1 Z .000000 -.042103 .437052 -.281842 .000000 7 N 1 X .255663 .000000 .000000 .000000 .470757 8 N 1 Y .000000 .201708 .502521 .245165 .000000 9 N 1 Z .000000 .199514 .577368 -.485426 .000000 10 N 1 XX .000000 -.232001 -.346925 -.232826 .000000 11 N 1 YY .000000 -.236942 .207169 .708275 .000000 12 N 1 ZZ .000000 .253961 .109321 -.708078 .000000 13 N 1 XY .011783 .000000 .000000 .000000 .003856 14 N 1 XZ -.015162 .000000 .000000 .000000 .867212 15 N 1 YZ .000000 -.272188 .447436 -.210894 .000000 16 N 1 XXX -.228903 .000000 .000000 .000000 -.130823 17 N 1 YYY .000000 .061429 -.319171 -.199802 .000000 18 N 1 ZZZ .000000 -.234393 -.136840 .169378 .000000 19 N 1 XXY .000000 .031375 .078685 -.022126 .000000 20 N 1 XXZ .000000 .049505 -.149102 .199548 .000000 21 N 1 YYX .091249 .000000 .000000 .000000 .011594 22 N 1 YYZ .000000 -.030507 -.096399 -.028400 .000000 23 N 1 ZZX -.053667 .000000 .000000 .000000 -.264336 24 N 1 ZZY .000000 .173810 -.111550 -.041215 .000000 25 N 1 XYZ .077771 .000000 .000000 .000000 -.074669 26 F 2 S -.014025 -.006951 .011588 .001593 -.011524 27 F 2 S .073761 .366136 .433182 .071242 -.217445 28 F 2 S .061384 -.706080 -1.139178 -.163675 .612592 29 F 2 X .131222 .086349 -.004230 -.010626 .040098 30 F 2 Y .064832 -.050815 .009798 -.007057 -.022944 31 F 2 Z .034211 -.013810 .023894 -.015381 .000640 32 F 2 X -.184124 -.237565 -.404673 -.119304 .102781 33 F 2 Y -.157153 .147739 .128707 -.039077 -.186035 34 F 2 Z -.066376 .001443 -.129072 .189260 .072505 35 F 2 XX -.517809 .184370 -.360738 -.304922 .055401 36 F 2 YY .250854 .274033 .399147 .279983 .131789 37 F 2 ZZ .228688 -.278968 .219080 .051324 -.335771 38 F 2 XY -.401431 .189900 .301247 .006275 -.218843 39 F 2 XZ -.143657 .236069 -.228328 .369667 .244807 40 F 2 YZ .113432 .172869 .163352 -.053914 -.246766 41 F 2 XXX -.001578 -.001371 .014032 .019521 -.009042 42 F 2 YYY -.007309 .000084 .012848 .009187 .014065 43 F 2 ZZZ -.001918 -.000115 .003163 -.000888 -.004059 44 F 2 XXY .002745 -.001614 -.010815 -.002390 .008368 45 F 2 XXZ -.000445 -.003014 .009095 -.021106 -.007638 46 F 2 YYX .004385 -.000569 -.002623 -.007008 -.008418 47 F 2 YYZ -.000683 .003305 .001390 .004809 -.013044 48 F 2 ZZX .001426 .006226 .002056 -.001238 .009834 49 F 2 ZZY -.002807 -.002878 .000152 .006824 -.010596 50 F 2 XYZ .000725 .001580 -.003881 .002967 .013090 51 F 3 S .014025 -.006951 .011588 .001593 .011524 52 F 3 S -.073761 .366136 .433182 .071242 .217445 53 F 3 S -.061384 -.706080 -1.139178 -.163675 -.612592 54 F 3 X .131222 -.086349 .004230 .010626 .040098 55 F 3 Y -.064832 -.050815 .009798 -.007057 .022944 56 F 3 Z -.034211 -.013810 .023894 -.015381 -.000640 57 F 3 X -.184124 .237565 .404673 .119304 .102781 58 F 3 Y .157153 .147739 .128707 -.039077 .186035 59 F 3 Z .066376 .001443 -.129072 .189260 -.072505 60 F 3 XX .517809 .184370 -.360738 -.304922 -.055401 61 F 3 YY -.250854 .274033 .399147 .279983 -.131789 62 F 3 ZZ -.228689 -.278968 .219080 .051324 .335771 63 F 3 XY -.401431 -.189900 -.301247 -.006275 -.218843 64 F 3 XZ -.143657 -.236069 .228328 -.369667 .244807 65 F 3 YZ -.113432 .172869 .163352 -.053914 .246766 66 F 3 XXX -.001578 .001371 -.014032 -.019521 -.009042 67 F 3 YYY .007309 .000084 .012848 .009187 -.014065 68 F 3 ZZZ .001918 -.000115 .003163 -.000888 .004059 69 F 3 XXY -.002745 -.001614 -.010815 -.002390 -.008368 70 F 3 XXZ .000445 -.003014 .009095 -.021106 .007638 71 F 3 YYX .004385 .000569 .002623 .007008 -.008418 72 F 3 YYZ .000683 .003305 .001390 .004809 .013044 73 F 3 ZZX .001426 -.006226 -.002056 .001238 .009834 74 F 3 ZZY .002807 -.002878 .000152 .006824 .010596 75 F 3 XYZ .000725 -.001580 .003881 -.002967 .013090 76 H 4 S .000000 -.211623 -.155548 .130729 .000000 77 H 4 S .000000 .287831 -.347250 .340873 .000000 78 H 4 S .000000 -.078315 .068947 -.064870 .000000 79 H 4 X -.144682 .000000 .000000 .000000 -.558699 80 H 4 Y .000000 .126290 -.314956 .502919 .000000 81 H 4 Z .000000 -.568780 -.048803 .280756 .000000 46 47 48 49 50 3.1209 3.1633 3.3991 3.7982 3.9861 A A A A A 1 N 1 S -.141689 .000000 -.057974 -.185265 -.053891 2 N 1 S .158459 .000000 .212802 .430231 .020901 3 N 1 S 2.150015 .000000 1.000712 1.517083 .784487 4 N 1 X .000000 .987154 .000000 .000000 .000000 5 N 1 Y .536479 .000000 -.825456 -.464467 -.228048 6 N 1 Z .319024 .000000 .999218 -.908956 -.502700 7 N 1 X .000000 .368781 .000000 .000000 .000000 8 N 1 Y .263627 .000000 -.309942 -.005520 .044656 9 N 1 Z .366024 .000000 .468334 .128652 .268302 10 N 1 XX .453991 .000000 -.445564 -.448387 -.199087 11 N 1 YY -.433799 .000000 .068298 -.508764 -.159084 12 N 1 ZZ -.503564 .000000 .363488 -.394995 .063880 13 N 1 XY .000000 .775877 .000000 .000000 .000000 14 N 1 XZ .000000 -.139574 .000000 .000000 .000000 15 N 1 YZ -.175661 .000000 -.675080 -.095107 .105851 16 N 1 XXX .000000 -.366223 .000000 .000000 .000000 17 N 1 YYY -.095767 .000000 .309460 -.018372 .693581 18 N 1 ZZZ -.156325 .000000 -.371067 1.070511 .162075 19 N 1 XXY -.087510 .000000 .169201 .218962 -.226940 20 N 1 XXZ .001353 .000000 -.101133 .149163 1.015251 21 N 1 YYX .000000 -.237811 .000000 .000000 .000000 22 N 1 YYZ .006848 .000000 -.186963 .449617 -.062772 23 N 1 ZZX .000000 -.145551 .000000 .000000 .000000 24 N 1 ZZY -.168192 .000000 .145277 .657021 -.246027 25 N 1 XYZ .000000 .011052 .000000 .000000 .000000 26 F 2 S -.003492 .007015 .004451 -.036520 -.019185 27 F 2 S .645248 -.528955 .012670 .233397 .140337 28 F 2 S -1.405709 1.013676 -.072268 -.258048 -.186154 29 F 2 X .012209 -.012309 .009025 .010942 -.034795 30 F 2 Y .000519 -.013921 -.006088 .011604 .003710 31 F 2 Z .007679 -.018857 -.005764 -.018472 -.055784 32 F 2 X -.471157 .446066 -.009218 -.175513 -.128820 33 F 2 Y .463006 -.271045 .001884 .134769 .072073 34 F 2 Z .075929 -.098393 -.011255 .000765 -.108150 35 F 2 XX .134171 .340236 -.007502 -.114659 -.178698 36 F 2 YY -.271514 -.168645 .103250 -.086763 -.093566 37 F 2 ZZ .309926 -.265547 -.033002 -.103047 .096853 38 F 2 XY .524380 -.407522 -.057844 .116220 .031354 39 F 2 XZ .156535 -.197015 .098180 -.121028 -.113766 40 F 2 YZ -.168422 .146089 -.016181 .020262 .241323 41 F 2 XXX -.010689 -.022557 .003008 -.001080 .043099 42 F 2 YYY -.027789 -.007462 .006187 .004903 -.030785 43 F 2 ZZZ .002526 .002574 .000002 -.007366 .012725 44 F 2 XXY -.010331 .023074 .002691 -.021244 .002553 45 F 2 XXZ -.008370 .011824 -.017269 .035522 .000664 46 F 2 YYX .025460 -.007767 -.011261 .005704 .006535 47 F 2 YYZ -.009214 .005355 .007386 -.000165 .058511 48 F 2 ZZX -.000194 -.001354 .013768 .011878 -.020366 49 F 2 ZZY .000641 .005088 -.004820 -.009692 .031871 50 F 2 XYZ .010491 -.011259 .004584 -.014438 -.047588 51 F 3 S -.003492 -.007015 .004451 -.036520 -.019185 52 F 3 S .645248 .528955 .012670 .233397 .140337 53 F 3 S -1.405709 -1.013676 -.072268 -.258048 -.186154 54 F 3 X -.012209 -.012309 -.009025 -.010942 .034795 55 F 3 Y .000519 .013921 -.006088 .011604 .003710 56 F 3 Z .007679 .018857 -.005764 -.018472 -.055784 57 F 3 X .471157 .446066 .009218 .175513 .128820 58 F 3 Y .463006 .271045 .001884 .134769 .072073 59 F 3 Z .075929 .098393 -.011255 .000765 -.108150 60 F 3 XX .134171 -.340236 -.007502 -.114659 -.178698 61 F 3 YY -.271514 .168645 .103250 -.086763 -.093566 62 F 3 ZZ .309926 .265547 -.033002 -.103047 .096853 63 F 3 XY -.524380 -.407522 .057844 -.116220 -.031354 64 F 3 XZ -.156535 -.197015 -.098180 .121028 .113766 65 F 3 YZ -.168422 -.146089 -.016181 .020262 .241323 66 F 3 XXX .010689 -.022557 -.003008 .001080 -.043099 67 F 3 YYY -.027789 .007462 .006187 .004903 -.030785 68 F 3 ZZZ .002526 -.002574 .000002 -.007366 .012725 69 F 3 XXY -.010331 -.023074 .002691 -.021244 .002553 70 F 3 XXZ -.008370 -.011824 -.017269 .035522 .000664 71 F 3 YYX -.025460 -.007767 .011261 -.005704 -.006535 72 F 3 YYZ -.009214 -.005355 .007386 -.000165 .058511 73 F 3 ZZX .000194 -.001354 -.013768 -.011878 .020366 74 F 3 ZZY .000641 -.005088 -.004820 -.009692 .031871 75 F 3 XYZ -.010491 -.011259 -.004584 .014438 .047588 76 H 4 S -.246585 .000000 -.735947 -.226965 -.158437 77 H 4 S -.374891 .000000 -.886071 -.397119 -.274187 78 H 4 S -.005703 .000000 .122709 -.015515 .025184 79 H 4 X .000000 .340175 .000000 .000000 .000000 80 H 4 Y -.069613 .000000 -.631834 -.254653 -.280672 81 H 4 Z .207111 .000000 .949420 .196184 .003690 51 52 53 54 55 4.0079 4.0596 4.0636 4.2684 4.3453 A A A A A 1 N 1 S -.130455 -.344691 .000000 .000000 -.052071 2 N 1 S .137504 .768652 .000000 .000000 .328835 3 N 1 S 1.095500 1.562787 .000000 .000000 -.305896 4 N 1 X .000000 .000000 -.412009 -.833616 .000000 5 N 1 Y -.566801 .200321 .000000 .000000 .477195 6 N 1 Z .077743 .108155 .000000 .000000 .040303 7 N 1 X .000000 .000000 .035789 .325459 .000000 8 N 1 Y .038206 -.144424 .000000 .000000 -.310136 9 N 1 Z .212095 .429095 .000000 .000000 .109086 10 N 1 XX -.366933 -1.139945 .000000 .000000 -.490092 11 N 1 YY -.179408 -1.156714 .000000 .000000 -.077806 12 N 1 ZZ -.574446 -.997564 .000000 .000000 -.090943 13 N 1 XY .000000 .000000 .012735 .438128 .000000 14 N 1 XZ .000000 .000000 .273564 .078577 .000000 15 N 1 YZ .141354 -.033365 .000000 .000000 -.193878 16 N 1 XXX .000000 .000000 .195136 1.530069 .000000 17 N 1 YYY 1.181009 -.415255 .000000 .000000 -.807152 18 N 1 ZZZ -.330200 -.160795 .000000 .000000 -.824028 19 N 1 XXY -.026704 .435562 .000000 .000000 -.451012 20 N 1 XXZ -.483161 -.006992 .000000 .000000 .252226 21 N 1 YYX .000000 .000000 -.272126 .185941 .000000 22 N 1 YYZ .481145 -.227523 .000000 .000000 .864123 23 N 1 ZZX .000000 .000000 1.120447 .131678 .000000 24 N 1 ZZY -.065665 -.556125 .000000 .000000 .021693 25 N 1 XYZ .000000 .000000 .269055 -.472341 .000000 26 F 2 S -.052504 -.091220 .050735 -.000799 -.006636 27 F 2 S .223809 -.220718 -.237164 -.379763 -.245660 28 F 2 S -.101315 .887743 .006999 .732898 .569967 29 F 2 X -.056811 .030625 -.032381 .135689 .109169 30 F 2 Y -.083827 .026922 -.013774 -.176960 -.109433 31 F 2 Z .026791 .047607 .099500 -.097949 -.086215 32 F 2 X -.203121 .222338 .154609 .292098 .275785 33 F 2 Y .089474 -.182131 -.147366 -.370090 -.158038 34 F 2 Z .005401 -.109752 .040599 -.146137 -.141393 35 F 2 XX -.423804 -.133192 .140715 .006817 .076018 36 F 2 YY .022329 -.362875 .212580 .236328 -.024811 37 F 2 ZZ -.076207 -.487350 .072194 -.150601 -.041046 38 F 2 XY -.050660 -.261336 -.193257 -.358032 -.206424 39 F 2 XZ .032506 -.034308 .179935 -.215726 -.226052 40 F 2 YZ -.074599 .028422 -.126961 .204538 .103140 41 F 2 XXX .105540 -.075064 .011625 -.012855 -.032777 42 F 2 YYY .036271 .015079 .019841 .123945 .033515 43 F 2 ZZZ .002685 -.001446 -.004107 .019915 .013838 44 F 2 XXY .015288 .024160 .027895 .014973 .022159 45 F 2 XXZ -.006427 -.016719 -.053842 .044854 .073712 46 F 2 YYX -.044566 -.007617 -.039815 -.078782 -.021273 47 F 2 YYZ -.026584 -.001782 -.033750 .046196 .014145 48 F 2 ZZX -.011507 -.009387 -.003135 -.037786 -.051804 49 F 2 ZZY .003278 .001841 .011881 .029765 .035260 50 F 2 XYZ .016179 .010083 .041575 -.046807 -.024192 51 F 3 S -.052504 -.091220 -.050735 .000799 -.006636 52 F 3 S .223809 -.220718 .237163 .379763 -.245661 53 F 3 S -.101315 .887743 -.006999 -.732898 .569967 54 F 3 X .056811 -.030625 -.032381 .135689 -.109169 55 F 3 Y -.083827 .026922 .013774 .176960 -.109433 56 F 3 Z .026791 .047607 -.099500 .097949 -.086215 57 F 3 X .203121 -.222338 .154609 .292098 -.275785 58 F 3 Y .089474 -.182131 .147366 .370090 -.158038 59 F 3 Z .005401 -.109752 -.040599 .146137 -.141393 60 F 3 XX -.423804 -.133192 -.140715 -.006817 .076018 61 F 3 YY .022329 -.362875 -.212580 -.236328 -.024811 62 F 3 ZZ -.076207 -.487350 -.072194 .150601 -.041046 63 F 3 XY .050660 .261336 -.193257 -.358032 .206424 64 F 3 XZ -.032506 .034308 .179935 -.215726 .226052 65 F 3 YZ -.074599 .028422 .126961 -.204538 .103140 66 F 3 XXX -.105540 .075064 .011625 -.012855 .032777 67 F 3 YYY .036271 .015079 -.019841 -.123945 .033515 68 F 3 ZZZ .002685 -.001446 .004107 -.019915 .013838 69 F 3 XXY .015288 .024160 -.027895 -.014973 .022159 70 F 3 XXZ -.006427 -.016719 .053842 -.044854 .073712 71 F 3 YYX .044566 .007617 -.039815 -.078782 .021273 72 F 3 YYZ -.026584 -.001782 .033750 -.046196 .014145 73 F 3 ZZX .011507 .009387 -.003135 -.037786 .051804 74 F 3 ZZY .003278 .001841 -.011881 -.029765 .035260 75 F 3 XYZ -.016179 -.010083 .041575 -.046807 .024192 76 H 4 S .100366 -.012507 .000000 .000000 -.158864 77 H 4 S -.108920 -.583927 .000000 .000000 -.239935 78 H 4 S -.070593 -.026533 .000000 .000000 .054004 79 H 4 X .000000 .000000 -.225322 -.138571 .000000 80 H 4 Y .239179 -.017294 .000000 .000000 .298137 81 H 4 Z -.235445 -.106451 .000000 .000000 .505882 56 57 58 59 60 4.3501 4.3879 4.4484 4.8840 5.1184 A A A A A 1 N 1 S .000000 .000000 -.008275 .000000 .251214 2 N 1 S .000000 .000000 .583196 .000000 -.016609 3 N 1 S .000000 .000000 -1.728275 .000000 -3.994883 4 N 1 X -.585217 .118751 .000000 -.128313 .000000 5 N 1 Y .000000 .000000 .529564 .000000 -.061264 6 N 1 Z .000000 .000000 .091020 .000000 .071242 7 N 1 X .093267 -.113854 .000000 -.850863 .000000 8 N 1 Y .000000 .000000 -.262296 .000000 -.886909 9 N 1 Z .000000 .000000 -.370927 .000000 -.763291 10 N 1 XX .000000 .000000 -.585405 .000000 .747831 11 N 1 YY .000000 .000000 -.218595 .000000 .777079 12 N 1 ZZ .000000 .000000 .340403 .000000 .747415 13 N 1 XY .504182 -.254207 .000000 .073169 .000000 14 N 1 XZ .136426 .044548 .000000 -.046736 .000000 15 N 1 YZ .000000 .000000 -.219698 .000000 -.021452 16 N 1 XXX .227272 -.822876 .000000 .023123 .000000 17 N 1 YYY .000000 .000000 -.371674 .000000 -.301262 18 N 1 ZZZ .000000 .000000 .504801 .000000 -.210878 19 N 1 XXY .000000 .000000 -1.154254 .000000 .219966 20 N 1 XXZ .000000 .000000 -.344851 .000000 .108460 21 N 1 YYX 1.215664 .279713 .000000 .295935 .000000 22 N 1 YYZ .000000 .000000 -.332876 .000000 .061767 23 N 1 ZZX .353335 .405094 .000000 -.370439 .000000 24 N 1 ZZY .000000 .000000 -.191929 .000000 .029127 25 N 1 XYZ .241049 -.827757 .000000 .323065 .000000 26 F 2 S -.103109 .094525 -.123296 .367641 -.378771 27 F 2 S -.272503 .080802 -.312043 .682414 -.830726 28 F 2 S 1.284047 -.892741 1.769075 -4.069250 4.852463 29 F 2 X .282947 -.083029 .343078 .276027 -.216484 30 F 2 Y -.130014 .135909 -.294067 -.163201 .208275 31 F 2 Z -.031299 -.032274 -.077236 -.042910 -.004768 32 F 2 X .477609 -.123575 .471639 -.421339 .654847 33 F 2 Y -.155796 .166096 -.378979 .396826 -.397285 34 F 2 Z -.042848 -.043325 .002458 .113128 .006932 35 F 2 XX .167879 .268410 -.157129 1.376984 -1.414674 36 F 2 YY -.504030 .119426 -.259264 1.347702 -1.471413 37 F 2 ZZ -.522047 .475654 -.543043 1.455954 -1.414843 38 F 2 XY -.321971 .185223 -.456135 .063922 -.041715 39 F 2 XZ -.084957 -.126492 -.046119 .033128 .004664 40 F 2 YZ .007780 -.003322 .046023 -.040511 -.029147 41 F 2 XXX -.177852 .020679 -.106088 -.095628 .097121 42 F 2 YYY -.006338 -.090863 .094613 .028548 -.089040 43 F 2 ZZZ .014252 .017460 .028438 .009353 -.001015 44 F 2 XXY .073566 -.018905 .071917 .036896 -.056410 45 F 2 XXZ .019550 .058208 .000326 .000859 .009595 46 F 2 YYX -.009306 .058127 -.078025 -.020482 .066162 47 F 2 YYZ -.017167 -.026001 .009948 .007665 -.003211 48 F 2 ZZX -.037379 -.033229 -.044202 -.035134 .004558 49 F 2 ZZY .022971 .011182 .039418 .010629 -.027518 50 F 2 XYZ .007596 -.021691 -.003013 .011149 .010168 51 F 3 S .103109 -.094525 -.123296 -.367641 -.378771 52 F 3 S .272503 -.080802 -.312043 -.682414 -.830726 53 F 3 S -1.284047 .892741 1.769075 4.069250 4.852463 54 F 3 X .282947 -.083029 -.343078 .276027 .216484 55 F 3 Y .130014 -.135909 -.294067 .163201 .208275 56 F 3 Z .031299 .032274 -.077236 .042910 -.004768 57 F 3 X .477609 -.123575 -.471639 -.421339 -.654847 58 F 3 Y .155796 -.166096 -.378979 -.396826 -.397285 59 F 3 Z .042847 .043325 .002458 -.113128 .006932 60 F 3 XX -.167879 -.268410 -.157129 -1.376984 -1.414674 61 F 3 YY .504030 -.119426 -.259264 -1.347702 -1.471413 62 F 3 ZZ .522047 -.475654 -.543043 -1.455954 -1.414843 63 F 3 XY -.321971 .185223 .456135 .063922 .041715 64 F 3 XZ -.084957 -.126492 .046119 .033128 -.004664 65 F 3 YZ -.007780 .003322 .046023 .040511 -.029147 66 F 3 XXX -.177852 .020679 .106088 -.095628 -.097121 67 F 3 YYY .006338 .090863 .094613 -.028548 -.089040 68 F 3 ZZZ -.014252 -.017460 .028438 -.009353 -.001015 69 F 3 XXY -.073566 .018905 .071917 -.036896 -.056410 70 F 3 XXZ -.019550 -.058208 .000326 -.000859 .009595 71 F 3 YYX -.009306 .058127 .078025 -.020482 -.066162 72 F 3 YYZ .017167 .026001 .009948 -.007665 -.003211 73 F 3 ZZX -.037379 -.033229 .044202 -.035134 -.004558 74 F 3 ZZY -.022971 -.011182 .039418 -.010629 -.027518 75 F 3 XYZ .007596 -.021691 .003013 .011149 -.010168 76 H 4 S .000000 .000000 -.116102 .000000 .193595 77 H 4 S .000000 .000000 .223123 .000000 .628490 78 H 4 S .000000 .000000 -.014030 .000000 -.192813 79 H 4 X -.036812 -.528953 .000000 .183279 .000000 80 H 4 Y .000000 .000000 -.353315 .000000 .101686 81 H 4 Z .000000 .000000 .133216 .000000 .191512 61 62 63 64 65 5.7879 6.6365 6.6734 6.6801 6.7101 A A A A A 1 N 1 S -.121252 .006860 .000000 .010192 .000000 2 N 1 S .425790 -.028781 .000000 .064695 .000000 3 N 1 S -.908223 .032526 .000000 -.462716 .000000 4 N 1 X .000000 .000000 -.007503 .000000 -.041560 5 N 1 Y -.177822 -.034552 .000000 -.011956 .000000 6 N 1 Z .283903 -.017843 .000000 -.004578 .000000 7 N 1 X .000000 .000000 .005950 .000000 -.119262 8 N 1 Y -.120057 -.045518 .000000 .000538 .000000 9 N 1 Z -.268673 -.016419 .000000 -.248070 .000000 10 N 1 XX -.031236 .020424 .000000 .049331 .000000 11 N 1 YY -.741174 .051571 .000000 -.004000 .000000 12 N 1 ZZ -1.445071 .035737 .000000 -.072174 .000000 13 N 1 XY .000000 .000000 -.000151 .000000 .028768 14 N 1 XZ .000000 .000000 .005764 .000000 .001465 15 N 1 YZ 1.220098 -.022410 .000000 .101356 .000000 16 N 1 XXX .000000 .000000 .006696 .000000 .117535 17 N 1 YYY .372202 .070602 .000000 -.014278 .000000 18 N 1 ZZZ -1.378558 .008129 .000000 -.138330 .000000 19 N 1 XXY -.115094 -.013709 .000000 -.027238 .000000 20 N 1 XXZ .023814 .005922 .000000 .076044 .000000 21 N 1 YYX .000000 .000000 -.032578 .000000 -.043126 22 N 1 YYZ -.944682 .064886 .000000 -.062505 .000000 23 N 1 ZZX .000000 .000000 .048200 .000000 -.000910 24 N 1 ZZY 1.358413 -.020850 .000000 .148036 .000000 25 N 1 XYZ .000000 .000000 .071529 .000000 -.012931 26 F 2 S -.036343 .003936 -.001327 -.019732 -.000012 27 F 2 S -.148369 .032257 -.006875 -.077244 -.013765 28 F 2 S .678484 -.077860 .022992 .340702 -.007126 29 F 2 X .146747 .760264 .016691 -.040360 .619171 30 F 2 Y -.041833 .794060 .326193 -.392499 .906754 31 F 2 Z -.144324 .324453 -1.094133 1.064514 .279339 32 F 2 X .179305 .074675 .007754 .060510 .145282 33 F 2 Y -.106309 .122948 .045415 -.110995 .168220 34 F 2 Z -.014446 .048468 -.162772 .192814 .050586 35 F 2 XX -.078299 -.008667 -.003697 -.066574 .024438 36 F 2 YY -.142288 .022443 -.001527 -.074567 -.004954 37 F 2 ZZ -.130784 .034910 -.010936 -.081364 -.021993 38 F 2 XY -.038830 .003558 -.003442 -.009970 -.004568 39 F 2 XZ -.041409 .000506 .005501 -.001006 -.001171 40 F 2 YZ .030582 -.003822 -.007509 -.002952 .006197 41 F 2 XXX -.105729 -.537754 -.013044 .023572 -.512728 42 F 2 YYY .007056 -.656373 -.261616 .309086 -.696916 43 F 2 ZZZ .059776 -.257128 .912431 -.906121 -.250253 44 F 2 XXY -.014847 -.274223 -.108380 .115443 -.368924 45 F 2 XXZ .078448 -.112026 .366740 -.350673 -.112417 46 F 2 YYX .000187 -.314232 -.034557 .051648 -.277978 47 F 2 YYZ .047903 -.126915 .393539 -.372787 -.063386 48 F 2 ZZX -.060495 -.326852 .020648 -.010935 -.177032 49 F 2 ZZY .055421 -.275295 -.131658 .184509 -.356827 50 F 2 XYZ -.035550 .004520 .054696 -.025139 -.034822 51 F 3 S -.036343 .003936 .001327 -.019732 .000012 52 F 3 S -.148369 .032257 .006875 -.077244 .013765 53 F 3 S .678484 -.077860 -.022992 .340702 .007126 54 F 3 X -.146747 -.760264 .016691 .040360 .619171 55 F 3 Y -.041833 .794060 -.326193 -.392499 -.906754 56 F 3 Z -.144324 .324453 1.094134 1.064514 -.279339 57 F 3 X -.179305 -.074675 .007754 -.060510 .145282 58 F 3 Y -.106309 .122948 -.045415 -.110995 -.168220 59 F 3 Z -.014446 .048468 .162772 .192814 -.050586 60 F 3 XX -.078299 -.008667 .003697 -.066574 -.024438 61 F 3 YY -.142288 .022443 .001527 -.074567 .004954 62 F 3 ZZ -.130784 .034910 .010936 -.081364 .021993 63 F 3 XY .038830 -.003558 -.003442 .009970 -.004568 64 F 3 XZ .041409 -.000506 .005501 .001006 -.001171 65 F 3 YZ .030582 -.003822 .007509 -.002952 -.006197 66 F 3 XXX .105729 .537754 -.013044 -.023572 -.512728 67 F 3 YYY .007056 -.656373 .261616 .309086 .696916 68 F 3 ZZZ .059776 -.257128 -.912431 -.906120 .250253 69 F 3 XXY -.014847 -.274223 .108380 .115443 .368924 70 F 3 XXZ .078448 -.112026 -.366740 -.350673 .112417 71 F 3 YYX -.000187 .314232 -.034557 -.051648 -.277978 72 F 3 YYZ .047903 -.126915 -.393539 -.372787 .063386 73 F 3 ZZX .060495 .326852 .020648 .010935 -.177032 74 F 3 ZZY .055421 -.275295 .131658 .184509 .356827 75 F 3 XYZ .035550 -.004520 .054696 .025139 -.034822 76 H 4 S 2.505624 -.057015 .000000 .266214 .000000 77 H 4 S .162634 .002709 .000000 .136847 .000000 78 H 4 S -.018794 .001051 .000000 -.032459 .000000 79 H 4 X .000000 .000000 -.022943 .000000 .015164 80 H 4 Y 1.076107 -.002910 .000000 .075175 .000000 81 H 4 Z -1.488862 .037597 .000000 -.107121 .000000 66 67 68 69 70 6.9712 7.0115 7.1086 7.1307 7.1313 A A A A A 1 N 1 S .000000 .033842 .000000 .000000 -.000612 2 N 1 S .000000 -.344332 .000000 .000000 .009699 3 N 1 S .000000 .180717 .000000 .000000 -.030159 4 N 1 X -.216886 .000000 .003779 .010190 .000000 5 N 1 Y .000000 -.159399 .000000 .000000 -.001338 6 N 1 Z .000000 -.061972 .000000 .000000 .010887 7 N 1 X -.143199 .000000 .022973 .011002 .000000 8 N 1 Y .000000 -.014283 .000000 .000000 -.008150 9 N 1 Z .000000 .138313 .000000 .000000 -.013022 10 N 1 XX .000000 .137667 .000000 .000000 -.001311 11 N 1 YY .000000 .174009 .000000 .000000 .000300 12 N 1 ZZ .000000 .171502 .000000 .000000 -.019547 13 N 1 XY .093282 .000000 -.016112 -.008683 .000000 14 N 1 XZ .019844 .000000 .051335 .012895 .000000 15 N 1 YZ .000000 -.097595 .000000 .000000 .000818 16 N 1 XXX .141342 .000000 .000135 -.001517 .000000 17 N 1 YYY .000000 .006226 .000000 .000000 -.001625 18 N 1 ZZZ .000000 .116382 .000000 .000000 -.036009 19 N 1 XXY .000000 .251547 .000000 .000000 -.003642 20 N 1 XXZ .000000 .068373 .000000 .000000 .000346 21 N 1 YYX .139520 .000000 .017381 .005835 .000000 22 N 1 YYZ .000000 .125823 .000000 .000000 -.005025 23 N 1 ZZX -.084544 .000000 -.007766 -.019555 .000000 24 N 1 ZZY .000000 -.158168 .000000 .000000 .021785 25 N 1 XYZ .070734 .000000 -.043405 -.004374 .000000 26 F 2 S .057440 -.023393 -.004113 -.004248 -.001413 27 F 2 S .195734 -.041759 -.016329 -.011459 -.006953 28 F 2 S -.785582 .201860 .063758 .054037 .028421 29 F 2 X -.701146 .589747 .018696 .027767 -.004102 30 F 2 Y .434480 -.505025 -.005930 -.006799 .001134 31 F 2 Z .120949 -.179421 -.010079 .018962 .023622 32 F 2 X -.246454 .094394 .013596 .015220 .006064 33 F 2 Y .157576 -.097118 -.008893 -.005029 -.005261 34 F 2 Z .042295 -.059559 -.007313 .007495 .011328 35 F 2 XX .231395 -.143146 -.014762 -.014039 -.003958 36 F 2 YY .245202 -.113949 -.016897 -.018015 -.004265 37 F 2 ZZ .250104 -.090112 -.017744 -.018148 -.006735 38 F 2 XY -.009475 .031453 -.002101 -.000271 -.002045 39 F 2 XZ -.002387 .002381 .001583 .001589 .001955 40 F 2 YZ -.000968 -.003766 .001358 -.000589 -.001047 41 F 2 XXX .648233 -.498096 .026393 .078313 -.002370 42 F 2 YYY -.579614 .595120 -.286946 -.308041 .219459 43 F 2 ZZZ -.212809 .273698 .143877 -.444074 .417485 44 F 2 XXY .258673 -.117956 .166317 -.010309 .051504 45 F 2 XXZ .051170 -.037899 -.590687 .229938 -.245898 46 F 2 YYX .135765 -.007144 .082775 -.194713 .171247 47 F 2 YYZ -.004275 .027695 .419886 .327107 -.362917 48 F 2 ZZX .380575 -.495735 -.157232 .032999 -.159874 49 F 2 ZZY -.341155 .321523 .231287 .437419 -.347758 50 F 2 XYZ -.080943 .176595 -.183259 .347410 -.404885 51 F 3 S -.057440 -.023393 .004113 .004248 -.001413 52 F 3 S -.195734 -.041759 .016329 .011459 -.006953 53 F 3 S .785582 .201860 -.063758 -.054037 .028421 54 F 3 X -.701146 -.589747 .018696 .027767 .004102 55 F 3 Y -.434480 -.505025 .005930 .006799 .001134 56 F 3 Z -.120949 -.179421 .010079 -.018962 .023622 57 F 3 X -.246454 -.094394 .013596 .015220 -.006064 58 F 3 Y -.157576 -.097118 .008893 .005029 -.005261 59 F 3 Z -.042295 -.059559 .007313 -.007495 .011328 60 F 3 XX -.231395 -.143146 .014762 .014039 -.003959 61 F 3 YY -.245202 -.113949 .016897 .018015 -.004265 62 F 3 ZZ -.250104 -.090112 .017744 .018148 -.006735 63 F 3 XY -.009475 -.031453 -.002101 -.000271 .002045 64 F 3 XZ -.002387 -.002381 .001583 .001589 -.001955 65 F 3 YZ .000968 -.003766 -.001358 .000589 -.001047 66 F 3 XXX .648233 .498096 .026393 .078313 .002370 67 F 3 YYY .579614 .595120 .286946 .308041 .219458 68 F 3 ZZZ .212809 .273698 -.143877 .444076 .417484 69 F 3 XXY -.258673 -.117956 -.166317 .010309 .051504 70 F 3 XXZ -.051170 -.037899 .590687 -.229939 -.245897 71 F 3 YYX .135765 .007144 .082775 -.194713 -.171246 72 F 3 YYZ .004275 .027695 -.419886 -.327108 -.362916 73 F 3 ZZX .380575 .495735 -.157232 .032999 .159874 74 F 3 ZZY .341155 .321523 -.231287 -.437420 -.347756 75 F 3 XYZ -.080943 -.176595 -.183259 .347411 .404884 76 H 4 S .000000 -.280319 .000000 .000000 .031593 77 H 4 S .000000 -.170670 .000000 .000000 .000401 78 H 4 S .000000 .029420 .000000 .000000 -.000401 79 H 4 X .013922 .000000 -.032229 -.002978 .000000 80 H 4 Y .000000 -.131912 .000000 .000000 .017383 81 H 4 Z .000000 .164487 .000000 .000000 -.009630 71 72 73 74 75 7.1323 7.1354 7.1455 7.1645 7.2207 A A A A A 1 N 1 S .007799 .000000 .000000 -.010012 .000109 2 N 1 S -.014833 .000000 .000000 -.005660 -.008199 3 N 1 S -.076332 .000000 .000000 .270034 .045549 4 N 1 X .000000 -.025623 -.053539 .000000 .000000 5 N 1 Y -.011067 .000000 .000000 -.017245 -.004467 6 N 1 Z -.009420 .000000 .000000 -.013572 -.000130 7 N 1 X .000000 -.040996 -.013576 .000000 .000000 8 N 1 Y -.022058 .000000 .000000 .096424 .023985 9 N 1 Z -.010409 .000000 .000000 .038341 .011538 10 N 1 XX -.012465 .000000 .000000 -.083019 -.005415 11 N 1 YY .030340 .000000 .000000 -.001622 .022907 12 N 1 ZZ .068498 .000000 .000000 .034448 .002871 13 N 1 XY .000000 -.004574 .023022 .000000 .000000 14 N 1 XZ .000000 .001160 .031460 .000000 .000000 15 N 1 YZ -.035700 .000000 .000000 .001999 -.053902 16 N 1 XXX .000000 .004603 .010600 .000000 .000000 17 N 1 YYY -.025842 .000000 .000000 -.010076 .091418 18 N 1 ZZZ .035356 .000000 .000000 .086854 .017090 19 N 1 XXY .031205 .000000 .000000 .052213 -.029711 20 N 1 XXZ .013318 .000000 .000000 .004690 .147581 21 N 1 YYX .000000 .014946 -.005040 .000000 .000000 22 N 1 YYZ .017712 .000000 .000000 -.053999 -.142470 23 N 1 ZZX .000000 -.027548 .116486 .000000 .000000 24 N 1 ZZY -.032816 .000000 .000000 .077620 -.084681 25 N 1 XYZ .000000 .011723 -.054884 .000000 .000000 26 F 2 S -.006450 .016374 .015402 .023454 .003264 27 F 2 S -.027022 .059717 .027407 .085941 .015003 28 F 2 S .105933 -.232369 -.166646 -.368790 -.060312 29 F 2 X .024849 -.097380 -.126247 -.086477 -.002671 30 F 2 Y -.026119 .018026 -.006893 -.011478 -.003763 31 F 2 Z -.011601 .004928 -.002422 -.006626 -.002375 32 F 2 X .023937 -.067158 -.056034 -.101037 -.015700 33 F 2 Y -.018639 .027071 -.007039 .031930 .005139 34 F 2 Z -.005334 .007309 -.002690 .003692 -.001813 35 F 2 XX -.025523 .054634 .047336 .075718 .009300 36 F 2 YY -.025373 .068399 .067471 .102723 .009392 37 F 2 ZZ -.029107 .074876 .065778 .093006 .018109 38 F 2 XY -.004317 .007727 -.008624 .019609 .000333 39 F 2 XZ -.001257 .001786 -.002149 .003136 .013115 40 F 2 YZ .000801 -.002699 .000009 .003489 .012171 41 F 2 XXX -.070203 -.086890 -.402613 .338992 .023779 42 F 2 YYY -.271649 -.213273 .282280 -.447275 .264025 43 F 2 ZZZ .344359 .244557 -.259856 .117284 -.095337 44 F 2 XXY -.128473 -.182022 -.191797 .488967 -.107789 45 F 2 XXZ -.017340 -.057254 -.049070 .062231 .607516 46 F 2 YYX -.221575 -.204237 .295854 .156722 -.053734 47 F 2 YYZ -.421137 -.282006 .404056 -.207031 -.473145 48 F 2 ZZX .262982 .524962 .498581 -.429165 .028532 49 F 2 ZZY .547309 .427355 -.170372 .130591 -.239168 50 F 2 XYZ -.114166 -.213509 -.011898 .172853 .159288 51 F 3 S -.006450 -.016374 -.015402 .023454 .003264 52 F 3 S -.027022 -.059717 -.027407 .085941 .015003 53 F 3 S .105933 .232369 .166646 -.368790 -.060312 54 F 3 X -.024849 -.097380 -.126247 .086477 .002671 55 F 3 Y -.026119 -.018026 .006893 -.011478 -.003763 56 F 3 Z -.011601 -.004928 .002422 -.006626 -.002375 57 F 3 X -.023937 -.067158 -.056034 .101037 .015700 58 F 3 Y -.018639 -.027071 .007039 .031930 .005139 59 F 3 Z -.005334 -.007309 .002690 .003692 -.001813 60 F 3 XX -.025523 -.054634 -.047335 .075718 .009300 61 F 3 YY -.025373 -.068399 -.067471 .102723 .009392 62 F 3 ZZ -.029107 -.074876 -.065778 .093006 .018109 63 F 3 XY .004317 .007727 -.008624 -.019609 -.000333 64 F 3 XZ .001257 .001786 -.002149 -.003136 -.013115 65 F 3 YZ .000801 .002699 -.000009 .003489 .012171 66 F 3 XXX .070203 -.086890 -.402613 -.338992 -.023779 67 F 3 YYY -.271649 .213273 -.282280 -.447275 .264025 68 F 3 ZZZ .344359 -.244557 .259856 .117284 -.095337 69 F 3 XXY -.128473 .182022 .191797 .488967 -.107789 70 F 3 XXZ -.017340 .057254 .049070 .062231 .607516 71 F 3 YYX .221575 -.204237 .295854 -.156722 .053734 72 F 3 YYZ -.421137 .282005 -.404056 -.207031 -.473145 73 F 3 ZZX -.262982 .524962 .498581 .429164 -.028532 74 F 3 ZZY .547309 -.427355 .170372 .130591 -.239168 75 F 3 XYZ .114166 -.213509 -.011898 -.172853 -.159288 76 H 4 S -.067308 .000000 .000000 -.027903 -.030046 77 H 4 S .015632 .000000 .000000 -.006073 .004815 78 H 4 S -.006468 .000000 .000000 .004937 -.000448 79 H 4 X .000000 .001604 -.048119 .000000 .000000 80 H 4 Y -.029330 .000000 .000000 -.036162 -.038695 81 H 4 Z .041615 .000000 .000000 -.017939 -.002167 76 77 78 79 80 7.5239 7.5445 7.5861 7.5964 8.3817 A A A A A 1 N 1 S .016807 .011317 .000000 .000000 .000000 2 N 1 S -.019933 -.097554 .000000 .000000 .000000 3 N 1 S -.147974 .298772 .000000 .000000 .000000 4 N 1 X .000000 .000000 .013059 -.127582 -.320022 5 N 1 Y -.127427 -.065042 .000000 .000000 .000000 6 N 1 Z -.069809 .112130 .000000 .000000 .000000 7 N 1 X .000000 .000000 -.004207 .075879 .009598 8 N 1 Y -.027558 .042910 .000000 .000000 .000000 9 N 1 Z -.030305 .074159 .000000 .000000 .000000 10 N 1 XX -.102443 -.048272 .000000 .000000 .000000 11 N 1 YY .302809 .233181 .000000 .000000 .000000 12 N 1 ZZ .038706 .122036 .000000 .000000 .000000 13 N 1 XY .000000 .000000 .054955 .050351 .759590 14 N 1 XZ .000000 .000000 -.234063 -.029257 .155794 15 N 1 YZ .121969 -.317528 .000000 .000000 .000000 16 N 1 XXX .000000 .000000 -.066908 .632043 .638705 17 N 1 YYY .329786 .156852 .000000 .000000 .000000 18 N 1 ZZZ -.063640 .236868 .000000 .000000 .000000 19 N 1 XXY -.037196 .105400 .000000 .000000 .000000 20 N 1 XXZ .085441 -.343482 .000000 .000000 .000000 21 N 1 YYX .000000 .000000 .175168 -.245729 .718622 22 N 1 YYZ .208017 .016249 .000000 .000000 .000000 23 N 1 ZZX .000000 .000000 -.136148 -.091578 -.038747 24 N 1 ZZY .021882 -.300831 .000000 .000000 .000000 25 N 1 XYZ .000000 .000000 -.325603 -.078905 .256747 26 F 2 S -.011058 .008803 .000906 -.009233 .026354 27 F 2 S .007484 .057869 .008102 -.089823 -.103501 28 F 2 S .097161 -.210166 -.021367 .236451 .047505 29 F 2 X .108094 .048215 -.001555 -.000765 -.484665 30 F 2 Y .008112 .010847 -.034753 .111929 .316656 31 F 2 Z .020075 -.084143 .092015 .041085 .083264 32 F 2 X -.036812 -.061742 -.003959 .033755 .193394 33 F 2 Y -.017485 .013798 .025908 -.109475 -.108896 34 F 2 Z -.017072 .046713 -.059100 -.031889 -.022791 35 F 2 XX -.167072 -.008943 .010054 -.105676 .435224 36 F 2 YY .024584 .084360 -.043488 .083547 .164587 37 F 2 ZZ .002444 .013297 .041869 -.068263 -.009879 38 F 2 XY .011961 -.010399 .034695 -.076042 -.341595 39 F 2 XZ -.020761 .092325 -.105718 -.030449 -.084897 40 F 2 YZ .028190 -.064188 .069763 .056992 .054873 41 F 2 XXX -.735467 -.202092 .040762 -.429946 .645464 42 F 2 YYY -.150962 -.159151 .133129 -.398781 -.069916 43 F 2 ZZZ .081766 -.301946 .264917 .148384 .035407 44 F 2 XXY .262308 -.048846 .091102 .184169 -.734391 45 F 2 XXZ -.045237 .425545 -.440200 .002310 -.183756 46 F 2 YYX .441007 .340726 -.290922 .580714 .377186 47 F 2 YYZ -.101319 .142878 -.091833 -.280165 -.068644 48 F 2 ZZX .335443 -.167663 .239402 -.005699 -.075976 49 F 2 ZZY -.073703 .245628 -.203194 .141839 .053658 50 F 2 XYZ .182881 -.425280 .476505 .248249 .141960 51 F 3 S -.011058 .008803 -.000906 .009233 -.026354 52 F 3 S .007484 .057869 -.008102 .089823 .103501 53 F 3 S .097161 -.210166 .021367 -.236451 -.047505 54 F 3 X -.108094 -.048215 -.001555 -.000765 -.484665 55 F 3 Y .008112 .010847 .034753 -.111929 -.316656 56 F 3 Z .020075 -.084143 -.092015 -.041085 -.083264 57 F 3 X .036812 .061742 -.003959 .033755 .193394 58 F 3 Y -.017485 .013798 -.025908 .109475 .108896 59 F 3 Z -.017072 .046713 .059100 .031889 .022791 60 F 3 XX -.167072 -.008943 -.010054 .105676 -.435224 61 F 3 YY .024584 .084360 .043488 -.083547 -.164587 62 F 3 ZZ .002444 .013297 -.041869 .068263 .009879 63 F 3 XY -.011961 .010399 .034695 -.076042 -.341595 64 F 3 XZ .020761 -.092325 -.105718 -.030449 -.084897 65 F 3 YZ .028190 -.064188 -.069763 -.056992 -.054873 66 F 3 XXX .735467 .202092 .040762 -.429946 .645464 67 F 3 YYY -.150962 -.159151 -.133129 .398781 .069916 68 F 3 ZZZ .081766 -.301946 -.264917 -.148384 -.035407 69 F 3 XXY .262308 -.048846 -.091102 -.184169 .734391 70 F 3 XXZ -.045237 .425545 .440200 -.002310 .183756 71 F 3 YYX -.441007 -.340726 -.290922 .580714 .377186 72 F 3 YYZ -.101319 .142878 .091833 .280165 .068644 73 F 3 ZZX -.335443 .167663 .239402 -.005699 -.075976 74 F 3 ZZY -.073703 .245628 .203194 -.141839 -.053658 75 F 3 XYZ -.182881 .425280 .476505 .248249 .141960 76 H 4 S .010020 -.423533 .000000 .000000 .000000 77 H 4 S .039970 -.032719 .000000 .000000 .000000 78 H 4 S -.007949 -.004395 .000000 .000000 .000000 79 H 4 X .000000 .000000 -.012813 .040317 .088658 80 H 4 Y .044621 -.158924 .000000 .000000 .000000 81 H 4 Z .022067 .202891 .000000 .000000 .000000 81 8.4481 A 1 N 1 S .105986 2 N 1 S -.410826 3 N 1 S -.268193 4 N 1 X .000000 5 N 1 Y -.247241 6 N 1 Z -.059794 7 N 1 X .000000 8 N 1 Y -.004387 9 N 1 Z -.081074 10 N 1 XX 1.030493 11 N 1 YY .591207 12 N 1 ZZ .158858 13 N 1 XY .000000 14 N 1 XZ .000000 15 N 1 YZ .087579 16 N 1 XXX .000000 17 N 1 YYY .190034 18 N 1 ZZZ -.018924 19 N 1 XXY .938774 20 N 1 XXZ .229461 21 N 1 YYX .000000 22 N 1 YYZ .142088 23 N 1 ZZX .000000 24 N 1 ZZY -.041642 25 N 1 XYZ .000000 26 F 2 S -.038365 27 F 2 S .050725 28 F 2 S .156333 29 F 2 X .437922 30 F 2 Y -.391369 31 F 2 Z -.098529 32 F 2 X -.136629 33 F 2 Y .128846 34 F 2 Z .044332 35 F 2 XX -.396537 36 F 2 YY -.313554 37 F 2 ZZ -.047397 38 F 2 XY .386132 39 F 2 XZ .100961 40 F 2 YZ -.085346 41 F 2 XXX -.407241 42 F 2 YYY .242662 43 F 2 ZZZ -.029469 44 F 2 XXY .663749 45 F 2 XXZ .167298 46 F 2 YYX -.585082 47 F 2 YYZ .113561 48 F 2 ZZX .040671 49 F 2 ZZY -.023980 50 F 2 XYZ -.198798 51 F 3 S -.038365 52 F 3 S .050725 53 F 3 S .156333 54 F 3 X -.437922 55 F 3 Y -.391369 56 F 3 Z -.098529 57 F 3 X .136629 58 F 3 Y .128846 59 F 3 Z .044332 60 F 3 XX -.396537 61 F 3 YY -.313554 62 F 3 ZZ -.047397 63 F 3 XY -.386132 64 F 3 XZ -.100961 65 F 3 YZ -.085346 66 F 3 XXX .407241 67 F 3 YYY .242662 68 F 3 ZZZ -.029469 69 F 3 XXY .663749 70 F 3 XXZ .167298 71 F 3 YYX .585082 72 F 3 YYZ .113561 73 F 3 ZZX -.040671 74 F 3 ZZY -.023980 75 F 3 XYZ .198798 76 H 4 S -.063935 77 H 4 S .133579 78 H 4 S -.031401 79 H 4 X .000000 80 H 4 Y .040449 81 H 4 Z .066704 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 35.20 TOTAL CPU TIME = 35.5 ( .6 MIN) TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 70.92% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -503.4968527732 TWO ELECTRON ENERGY = 174.0454004407 NUCLEAR REPULSION ENERGY = 75.6264088392 ------------------ TOTAL ENERGY = -253.8250434933 ELECTRON-ELECTRON POTENTIAL ENERGY = 174.0454004407 NUCLEUS-ELECTRON POTENTIAL ENERGY = -756.9952972238 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 75.6264088392 ------------------ TOTAL POTENTIAL ENERGY = -507.3234879439 TOTAL KINETIC ENERGY = 253.4984444506 VIRIAL RATIO (V/T) = 2.0012883670 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000038 .000070 1.999829 .366022 .116892 2 .999834 1.000112 .000055 .811795 .941460 3 1.000129 .999817 .000055 .811795 .941460 4 .000000 .000001 .000060 .010388 .000188 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.138966 .664657 .476248 .420915 .011040 2 .320170 .564494 .761036 .788146 .994381 3 .320170 .564494 .761036 .788146 .994381 4 .220695 .206356 .001679 .002793 .000199 11 12 13 2.000000 2.000000 2.000000 1 .315004 .055490 1.281445 2 .762421 .972226 .317911 3 .762422 .972225 .317911 4 .160152 .000060 .082733 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 2.00012 1.97421 2 N 1 S .90347 .57940 3 N 1 S .72689 .38608 4 N 1 X .53882 .33805 5 N 1 Y .74566 .47420 6 N 1 Z 1.28571 .84030 7 N 1 X .04978 .15410 8 N 1 Y .11366 .19999 9 N 1 Z .31283 .33150 10 N 1 XX .02822 .17745 11 N 1 YY .01843 .18031 12 N 1 ZZ .01258 .18455 13 N 1 XY .03324 .04702 14 N 1 XZ .01214 .01905 15 N 1 YZ .01726 .03081 16 N 1 XXX .01420 .13987 17 N 1 YYY .00488 .15979 18 N 1 ZZZ -.00328 .26181 19 N 1 XXY .01247 .11204 20 N 1 XXZ .00313 .11159 21 N 1 YYX .01131 .08460 22 N 1 YYZ .00298 .13092 23 N 1 ZZX -.00209 .04707 24 N 1 ZZY .00191 .08406 25 N 1 XYZ .00231 .00710 26 F 2 S 2.00069 1.97717 27 F 2 S 1.02500 .85014 28 F 2 S .89250 .50555 29 F 2 X 1.15018 .75308 30 F 2 Y 1.27429 .84400 31 F 2 Z 1.45865 .97740 32 F 2 X .41573 .37594 33 F 2 Y .46286 .41097 34 F 2 Z .50842 .43972 35 F 2 XX .00837 .16633 36 F 2 YY .00499 .16743 37 F 2 ZZ .00225 .16936 38 F 2 XY .00724 .00778 39 F 2 XZ .00223 .00361 40 F 2 YZ .00157 .00283 41 F 2 XXX .00903 .22685 42 F 2 YYY .00443 .24925 43 F 2 ZZZ -.00199 .28248 44 F 2 XXY .00305 .11850 45 F 2 XXZ .00324 .13178 46 F 2 YYX .00119 .10580 47 F 2 YYZ .00158 .13108 48 F 2 ZZX -.00073 .10186 49 F 2 ZZY -.00083 .11320 50 F 2 XYZ .00011 .00019 51 F 3 S 2.00069 1.97717 52 F 3 S 1.02500 .85014 53 F 3 S .89250 .50555 54 F 3 X 1.15018 .75308 55 F 3 Y 1.27429 .84400 56 F 3 Z 1.45865 .97740 57 F 3 X .41573 .37594 58 F 3 Y .46286 .41097 59 F 3 Z .50842 .43972 60 F 3 XX .00837 .16633 61 F 3 YY .00499 .16743 62 F 3 ZZ .00225 .16936 63 F 3 XY .00724 .00778 64 F 3 XZ .00223 .00361 65 F 3 YZ .00157 .00283 66 F 3 XXX .00903 .22685 67 F 3 YYY .00443 .24925 68 F 3 ZZZ -.00199 .28248 69 F 3 XXY .00305 .11850 70 F 3 XXZ .00324 .13178 71 F 3 YYX .00119 .10580 72 F 3 YYZ .00158 .13108 73 F 3 ZZX -.00073 .10186 74 F 3 ZZY -.00083 .11320 75 F 3 XYZ .00011 .00019 76 H 4 S .49801 .39010 77 H 4 S .15382 .21945 78 H 4 S .01128 .05965 79 H 4 X .00213 .00491 80 H 4 Y .00788 .01769 81 H 4 Z .01219 .02772 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.2023888 2 .1510956 9.1518888 3 .1510956 -.0379266 9.1518888 4 .3420363 -.0310176 -.0310176 .4053021 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.846616 .153384 7.055899 -.055899 2 F 9.234040 -.234040 9.112287 -.112287 3 F 9.234040 -.234040 9.112287 -.112287 4 H .685303 .314697 .719527 .280473 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.404 .910 1 3 1.404 .910 1 4 1.009 .880 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.700 2.700 .000 2 F .924 .924 .000 3 F .924 .924 .000 4 H .889 .889 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.038901 .010318 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.886019 1.350214 2.319515 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .09 TOTAL CPU TIME = 35.5 ( .6 MIN) TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 71.10% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .08 TOTAL CPU TIME = 35.6 ( .6 MIN) TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 71.26% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 285392 WORDS. USING 967907 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 1077/ 3592 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47033 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.57 TOTAL CPU TIME = 44.2 ( .7 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 71.29% NSERCH= 0 ENERGY= -253.8250435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0473180 -.0038879 2 F 9.0 -.0376871 .0274668 .0026528 3 F 9.0 .0376871 .0274668 .0026528 4 H 1.0 .0000000 -.0076156 -.0014177 MAXIMUM GRADIENT = .0473180 RMS GRADIENT = .0235897 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .187806 RADIUS OF STEP TAKEN= .18781 CURRENT TRUST RADIUS= .30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000006 -.5753760590 -.1840970624 F 9.0 -1.0736796135 .1861695313 .0614952704 F 9.0 1.0736796143 .1861695327 .0614952696 H 1.0 -.0000000014 -1.1461730050 .6633265224 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3390501 * 1.3390501 * 1.0217318 * 2 F 1.3390501 * .0000000 2.1473592 * 1.8138703 * 3 F 1.3390501 * 2.1473592 * .0000000 1.8138703 * 4 H 1.0217318 * 1.8138703 * 1.8138703 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 44.2 ( .7 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 71.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 44.2 ( .7 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 71.35% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8226349075 -253.8226349075 .020715418 .018567213 4755416 764 2 1 0 -253.8280097983 -.0053748908 .009230911 .007019218 4750122 1474 3 2 0 -253.8285225630 -.0005127646 .003952457 .001006514 4747175 1734 4 3 0 -253.8285481233 -.0000255603 .000984201 .000558579 4734205 2238 5 4 0 -253.8285525439 -.0000044206 .000467352 .000204410 4723174 2593 6 5 0 -253.8285530748 -.0000005309 .000130048 .000086433 4706711 2912 7 6 0 -253.8285531742 -.0000000994 .000056572 .000025578 4672742 3531 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 22.7 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 3.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8285531742 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 22.87 TOTAL CPU TIME = 67.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 100.0 SECONDS, CPU UTILIZATION IS 67.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .09 TOTAL CPU TIME = 67.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 100.0 SECONDS, CPU UTILIZATION IS 67.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.93 TOTAL CPU TIME = 76.1 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 66.78% NSERCH= 1 ENERGY= -253.8285532 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0306105 -.0214574 2 F 9.0 .0036407 -.0156916 .0019437 3 F 9.0 -.0036407 -.0156916 .0019437 4 H 1.0 .0000000 .0007727 .0175700 MAXIMUM GRADIENT = .0306105 RMS GRADIENT = .0136420 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0035096809 PREDICTED ENERGY CHANGE WAS -.0061850731 RATIO= .567 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .258222 TRIM/QA LAMBDA FOR NON-TS MODES = -.02552831 TRIM/QA STEP HAS LENGTH = .187806 RADIUS OF STEP TAKEN= .18781 CURRENT TRUST RADIUS= .18781 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000002 -.5994740229 -.1447825680 F 9.0 -1.0371373540 .2209811656 .0450126962 F 9.0 1.0371373544 .2209811662 .0450126958 H 1.0 -.0000000006 -1.1916983089 .6569771760 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3359726 * 1.3359726 * .9967689 * 2 F 1.3359726 * .0000000 2.0742747 * 1.8562914 * 3 F 1.3359726 * 2.0742747 * .0000000 1.8562914 * 4 H .9967689 * 1.8562914 * 1.8562914 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 76.2 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 66.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 76.2 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 114.0 SECONDS, CPU UTILIZATION IS 66.82% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8243396481 -253.8243396481 .018417620 .013877710 4763120 597 2 1 0 -253.8284497701 -.0041101220 .012953956 .006033446 4754984 1261 3 2 0 -253.8292037190 -.0007539489 .005191828 .001870736 4751708 1457 4 3 0 -253.8292509625 -.0000472435 .001253697 .000760948 4745055 1962 5 4 0 -253.8292611242 -.0000101618 .000358133 .000117377 4733403 2360 6 5 0 -253.8292616251 -.0000005008 .000147186 .000059398 4707422 2945 7 6 0 -253.8292616654 -.0000000403 .000045526 .000018238 4653712 3432 8 7 0 -253.8292616708 -.0000000054 .000019404 .000005274 4620699 4076 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 25.7 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 3.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8292616708 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 25.87 TOTAL CPU TIME = 102.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 146.0 SECONDS, CPU UTILIZATION IS 69.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .08 TOTAL CPU TIME = 102.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 146.0 SECONDS, CPU UTILIZATION IS 69.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 9.01 TOTAL CPU TIME = 111.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 156.0 SECONDS, CPU UTILIZATION IS 71.24% NSERCH= 2 ENERGY= -253.8292617 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0004165 .0181164 2 F 9.0 .0144190 .0000484 -.0036995 3 F 9.0 -.0144190 .0000484 -.0036995 4 H 1.0 .0000000 .0003197 -.0107173 MAXIMUM GRADIENT = .0181164 RMS GRADIENT = .0085952 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0007084966 PREDICTED ENERGY CHANGE WAS -.0029243052 RATIO= .242 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .102899 RADIUS OF STEP TAKEN= .10290 CURRENT TRUST RADIUS= .18781 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000003 -.6002724049 -.1658574019 F 9.0 -1.0664567271 .2109997336 .0539806551 F 9.0 1.0664567276 .2109997344 .0539806545 H 1.0 -.0000000008 -1.1709370631 .6601160923 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3578738 * 1.3578738 * 1.0039374 * 2 F 1.3578738 * .0000000 2.1329135 * 1.8478310 * 3 F 1.3578738 * 2.1329135 * .0000000 1.8478310 * 4 H 1.0039374 * 1.8478310 * 1.8478310 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 111.2 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 156.0 SECONDS, CPU UTILIZATION IS 71.26% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 111.2 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 156.0 SECONDS, CPU UTILIZATION IS 71.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8286666184 -253.8286666184 .012741239 .006765432 4753420 740 2 1 0 -253.8298990301 -.0012324117 .007182993 .002786800 4745430 1679 3 2 0 -253.8301006391 -.0002016090 .002409353 .000797967 4743188 1818 4 3 0 -253.8301146428 -.0000140037 .000656427 .000368428 4728564 2406 5 4 0 -253.8301170097 -.0000023669 .000287990 .000133417 4716710 2722 6 5 0 -253.8301171742 -.0000001645 .000040487 .000036628 4682070 3405 7 6 0 -253.8301171918 -.0000000176 .000020794 .000009487 4626152 4040 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 22.7 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8301171918 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 22.82 TOTAL CPU TIME = 134.0 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 190.0 SECONDS, CPU UTILIZATION IS 70.54% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .09 TOTAL CPU TIME = 134.1 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 190.0 SECONDS, CPU UTILIZATION IS 70.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.92 TOTAL CPU TIME = 143.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 70.81% NSERCH= 3 ENERGY= -253.8301172 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0112477 -.0020946 2 F 9.0 -.0064242 .0049345 .0016271 3 F 9.0 .0064242 .0049345 .0016271 4 H 1.0 .0000000 .0013788 -.0011597 MAXIMUM GRADIENT = .0112477 RMS GRADIENT = .0047494 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0008555210 PREDICTED ENERGY CHANGE WAS -.0012484522 RATIO= .685 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .042500 RADIUS OF STEP TAKEN= .04250 CURRENT TRUST RADIUS= .10290 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000000 -.5846640373 -.1550394891 F 9.0 -1.0693167992 .2061194445 .0492231052 F 9.0 1.0693167994 .2061194448 .0492231051 H 1.0 -.0000000003 -1.1767848520 .6588132788 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3455483 * 1.3455483 * 1.0064608 * 2 F 1.3455483 * .0000000 2.1386336 * 1.8513408 * 3 F 1.3455483 * 2.1386336 * .0000000 1.8513408 * 4 H 1.0064608 * 1.8513408 * 1.8513408 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 143.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 70.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 143.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 70.83% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8295761012 -253.8295761012 .005244591 .005144813 4745852 746 2 1 0 -253.8300145509 -.0004384497 .002726526 .002376140 4735732 1857 3 2 0 -253.8300731566 -.0000586057 .000909346 .000404420 4727524 2082 4 3 0 -253.8300759662 -.0000028096 .000553872 .000130163 4710245 2753 5 4 0 -253.8300764219 -.0000004556 .000107585 .000040622 4692059 3065 6 5 0 -253.8300764445 -.0000000227 .000040747 .000016695 4647695 3853 7 6 0 -253.8300764487 -.0000000042 .000011771 .000004046 4549356 4631 8 7 0 -253.8300764490 -.0000000003 .000005421 .000001970 4391901 5715 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 25.6 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8300764490 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 25.73 TOTAL CPU TIME = 168.8 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 238.0 SECONDS, CPU UTILIZATION IS 70.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .09 TOTAL CPU TIME = 168.9 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 238.0 SECONDS, CPU UTILIZATION IS 70.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.85 TOTAL CPU TIME = 177.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 248.0 SECONDS, CPU UTILIZATION IS 71.67% NSERCH= 4 ENERGY= -253.8300764 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0090633 .0049939 2 F 9.0 -.0022655 -.0033260 -.0022697 3 F 9.0 .0022655 -.0033260 -.0022697 4 H 1.0 .0000000 -.0024113 -.0004546 MAXIMUM GRADIENT = .0090633 RMS GRADIENT = .0036032 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS .0000407428 PREDICTED ENERGY CHANGE WAS -.0002188948 RATIO= -.186 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .062743 TRIM/QA LAMBDA FOR NON-TS MODES = -.03231090 TRIM/QA STEP HAS LENGTH = .050000 RADIUS OF STEP TAKEN= .05000 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 -.0000000003 -.5945641945 -.1658879458 F 9.0 -1.0550388886 .2086778624 .0533310158 F 9.0 1.0550388884 .2086778620 .0533310161 H 1.0 .0000000004 -1.1720015300 .6614459140 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3440096 * 1.3440096 * 1.0089178 * 2 F 1.3440096 * .0000000 2.1100778 * 1.8409743 * 3 F 1.3440096 * 2.1100778 * .0000000 1.8409743 * 4 H 1.0089178 * 1.8409743 * 1.8409743 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 177.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 248.0 SECONDS, CPU UTILIZATION IS 71.68% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 177.8 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 248.0 SECONDS, CPU UTILIZATION IS 71.70% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8298533335 -253.8298533335 .004270228 .004632733 4755344 667 2 1 0 -253.8301468452 -.0002935118 .003762080 .002165297 4742133 1918 3 2 0 -253.8302007877 -.0000539425 .000846003 .000349873 4733233 2174 4 3 0 -253.8302035583 -.0000027705 .000472985 .000120296 4720077 2668 5 4 0 -253.8302039383 -.0000003800 .000125538 .000061808 4707683 2918 6 5 0 -253.8302039847 -.0000000464 .000040070 .000016323 4664634 3676 7 6 0 -253.8302039881 -.0000000034 .000019234 .000006639 4583018 4383 8 7 0 -253.8302039885 -.0000000005 .000004821 .000001690 4494978 4956 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 25.5 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8302039885 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 25.60 TOTAL CPU TIME = 203.4 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 72.13% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .08 TOTAL CPU TIME = 203.5 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 282.0 SECONDS, CPU UTILIZATION IS 72.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.75 TOTAL CPU TIME = 212.2 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 292.0 SECONDS, CPU UTILIZATION IS 72.68% NSERCH= 5 ENERGY= -253.8302040 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0049594 -.0037940 2 F 9.0 .0047651 -.0023122 .0003259 3 F 9.0 -.0047651 -.0023122 .0003259 4 H 1.0 .0000000 -.0003349 .0031421 MAXIMUM GRADIENT = .0049594 RMS GRADIENT = .0029622 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0001275395 PREDICTED ENERGY CHANGE WAS -.0002832134 RATIO= .450 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .020791 RADIUS OF STEP TAKEN= .02079 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000005 -.5968502630 -.1624135810 F 9.0 -1.0617621478 .2105220816 .0524771319 F 9.0 1.0617621486 .2105220828 .0524771311 H 1.0 -.0000000012 -1.1734039014 .6596793181 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3510614 * 1.3510614 * 1.0041169 * 2 F 1.3510614 * .0000000 2.1235243 * 1.8469663 * 3 F 1.3510614 * 2.1235243 * .0000000 1.8469663 * 4 H 1.0041169 * 1.8469663 * 1.8469663 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 212.3 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 292.0 SECONDS, CPU UTILIZATION IS 72.69% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 212.3 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 292.0 SECONDS, CPU UTILIZATION IS 72.71% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8301881177 -253.8301881177 .002818139 .001496848 4757835 722 2 1 0 -253.8302535245 -.0000654068 .001157812 .000594187 4738167 2148 3 2 0 -253.8302597432 -.0000062187 .000309181 .000137286 4729195 2428 4 3 0 -253.8302600772 -.0000003340 .000107287 .000052888 4700353 3100 5 4 0 -253.8302601528 -.0000000756 .000042850 .000021506 4674995 3574 6 5 0 -253.8302601627 -.0000000099 .000021959 .000007966 4607629 4116 7 6 0 -253.8302601639 -.0000000011 .000008120 .000002495 4530826 4881 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 22.3 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8302601639 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 22.43 TOTAL CPU TIME = 234.7 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 320.0 SECONDS, CPU UTILIZATION IS 73.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .09 TOTAL CPU TIME = 234.8 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 320.0 SECONDS, CPU UTILIZATION IS 73.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.80 TOTAL CPU TIME = 243.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 73.82% NSERCH= 6 ENERGY= -253.8302602 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0042830 .0006995 2 F 9.0 -.0017128 .0017824 .0003450 3 F 9.0 .0017128 .0017824 .0003450 4 H 1.0 .0000000 .0007183 -.0013895 MAXIMUM GRADIENT = .0042830 RMS GRADIENT = .0016768 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000561753 PREDICTED ENERGY CHANGE WAS -.0000970931 RATIO= .579 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .006056 RADIUS OF STEP TAKEN= .00606 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 -.0000000006 -.5943453583 -.1622324412 F 9.0 -1.0610677151 .2093648934 .0522031261 F 9.0 1.0610677147 .2093648924 .0522031268 H 1.0 .0000000010 -1.1735944275 .6600461883 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3482572 * 1.3482572 * 1.0058189 * 2 F 1.3482572 * .0000000 2.1221354 * 1.8460537 * 3 F 1.3482572 * 2.1221354 * .0000000 1.8460537 * 4 H 1.0058189 * 1.8460537 * 1.8460537 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 243.6 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 73.83% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 243.7 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 330.0 SECONDS, CPU UTILIZATION IS 73.84% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8302634116 -253.8302634116 .000888472 .000873105 4757663 714 2 1 0 -253.8302749891 -.0000115776 .000373304 .000282823 4734451 2412 3 2 0 -253.8302761272 -.0000011381 .000189042 .000063533 4711974 2769 4 3 0 -253.8302761848 -.0000000575 .000074103 .000026168 4671028 3606 5 4 0 -253.8302761987 -.0000000139 .000026064 .000008746 4626125 4137 6 5 0 -253.8302762000 -.0000000014 .000004402 .000002568 4536609 4816 7 6 0 -253.8302762003 -.0000000003 .000001667 .000000605 4405877 6019 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 22.2 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8302762003 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 22.36 TOTAL CPU TIME = 266.0 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 362.0 SECONDS, CPU UTILIZATION IS 73.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .08 TOTAL CPU TIME = 266.1 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 362.0 SECONDS, CPU UTILIZATION IS 73.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.97 TOTAL CPU TIME = 275.1 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 380.0 SECONDS, CPU UTILIZATION IS 72.39% NSERCH= 7 ENERGY= -253.8302762 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 .0003034 .0001057 2 F 9.0 -.0000636 -.0001071 -.0000653 3 F 9.0 .0000636 -.0001071 -.0000653 4 H 1.0 .0000000 -.0000892 .0000248 MAXIMUM GRADIENT = .0003034 RMS GRADIENT = .0001123 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000160364 PREDICTED ENERGY CHANGE WAS -.0000169520 RATIO= .946 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .001149 RADIUS OF STEP TAKEN= .00115 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000006 -.5946755158 -.1624455527 F 9.0 -1.0607843701 .2094742916 .0522978263 F 9.0 1.0607843709 .2094742929 .0522978254 H 1.0 -.0000000014 -1.1734830686 .6600699010 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3483453 * 1.3483453 * 1.0057583 * 2 F 1.3483453 * .0000000 2.1215687 * 1.8458660 * 3 F 1.3483453 * 2.1215687 * .0000000 1.8458660 * 4 H 1.0057583 * 1.8458660 * 1.8458660 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = 275.1 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 380.0 SECONDS, CPU UTILIZATION IS 72.39% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 275.1 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 380.0 SECONDS, CPU UTILIZATION IS 72.40% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -253.8302761459 -253.8302761459 .000123079 .000115883 4759357 714 2 1 0 -253.8302763375 -.0000001916 .000099152 .000056076 4694074 3349 3 2 0 -253.8302763724 -.0000000349 .000030266 .000010611 4667374 3790 4 3 0 -253.8302763742 -.0000000019 .000014004 .000004590 4565028 4794 5 4 0 -253.8302763746 -.0000000004 .000002638 .000001301 4499698 5351 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.8 SECONDS ( 3.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 3.1 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -253.8302763746 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.93 TOTAL CPU TIME = 291.1 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 408.0 SECONDS, CPU UTILIZATION IS 71.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 291.2 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 408.0 SECONDS, CPU UTILIZATION IS 71.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 8.97 TOTAL CPU TIME = 300.1 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 424.0 SECONDS, CPU UTILIZATION IS 70.79% NSERCH= 8 ENERGY= -253.8302764 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 N 7.0 .0000000 -.0000076 -.0000178 2 F 9.0 .0000181 .0000011 .0000054 3 F 9.0 -.0000181 .0000011 .0000054 4 H 1.0 .0000000 .0000054 .0000071 MAXIMUM GRADIENT = .0000181 RMS GRADIENT = .0000099 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ N 7.0 .0000000006 -.5946755158 -.1624455527 F 9.0 -1.0607843701 .2094742916 .0522978263 F 9.0 1.0607843709 .2094742929 .0522978254 H 1.0 -.0000000014 -1.1734830686 .6600699010 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 N 2 F 3 F 4 H 1 N .0000000 1.3483453 * 1.3483453 * 1.0057583 * 2 F 1.3483453 * .0000000 2.1215687 * 1.8458660 * 3 F 1.3483453 * 2.1215687 * .0000000 1.8458660 * 4 H 1.0057583 * 1.8458660 * 1.8458660 * .0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 78.4974171600 ELECTRONIC ENERGY = -332.3276935346 TOTAL ENERGY = -253.8302763746 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -26.3467 -26.3467 -15.7672 -1.7215 -1.6194 A A A A A 1 N 1 S .000000 -.000002 -.999574 .096104 .000000 2 N 1 S .000000 -.000013 -.001072 -.198643 .000000 3 N 1 S .000000 .000474 -.000022 -.108222 .000000 4 N 1 X -.000062 .000000 .000000 .000000 -.136009 5 N 1 Y .000000 .000066 -.003115 -.087219 .000000 6 N 1 Z .000000 .000017 -.003517 -.040850 .000000 7 N 1 X -.000155 .000000 .000000 .000000 -.009584 8 N 1 Y .000000 .000140 .000177 -.002632 .000000 9 N 1 Z .000000 .000061 .000231 -.007266 .000000 10 N 1 XX .000000 .000114 .000170 -.018764 .000000 11 N 1 YY .000000 .000036 -.000117 -.009196 .000000 12 N 1 ZZ .000000 -.000063 -.000714 .008153 .000000 13 N 1 XY -.000141 .000000 .000000 .000000 -.032772 14 N 1 XZ -.000032 .000000 .000000 .000000 -.012093 15 N 1 YZ .000000 .000032 .000017 -.007892 .000000 16 N 1 XXX -.000110 .000000 .000000 .000000 -.004237 17 N 1 YYY .000000 .000030 .001637 -.000742 .000000 18 N 1 ZZZ .000000 -.000020 .001709 .002186 .000000 19 N 1 XXY .000000 .000147 .000855 -.010850 .000000 20 N 1 XXZ .000000 .000041 .000872 -.003462 .000000 21 N 1 YYX -.000111 .000000 .000000 .000000 -.007003 22 N 1 YYZ .000000 .000020 .000794 -.001385 .000000 23 N 1 ZZX .000015 .000000 .000000 .000000 .004281 24 N 1 ZZY .000000 -.000004 .000785 .002860 .000000 25 N 1 XYZ -.000048 .000000 .000000 .000000 -.003937 26 F 2 S .707168 .707121 .000066 .153730 -.174694 27 F 2 S .000169 .000151 -.000080 -.347579 .392296 28 F 2 S -.000956 -.000979 .000006 -.265182 .331115 29 F 2 X .001081 .001057 -.000143 -.059792 .024685 30 F 2 Y -.000823 -.000825 .000125 .036636 -.029677 31 F 2 Z -.000159 -.000159 .000046 .006007 -.005006 32 F 2 X -.000197 -.000198 -.000131 -.010998 .002928 33 F 2 Y .000141 .000146 .000099 .006918 -.005953 34 F 2 Z .000033 .000027 .000011 -.000077 .001316 35 F 2 XX .000619 .000644 -.000307 -.009439 .002526 36 F 2 YY .000707 .000690 -.000157 -.004981 .003233 37 F 2 ZZ .000801 .000784 .000044 -.001167 .000835 38 F 2 XY .000129 .000138 .000292 .006035 -.002351 39 F 2 XZ .000036 .000038 .000065 .001029 -.000218 40 F 2 YZ -.000028 -.000027 -.000049 -.000249 -.000140 41 F 2 XXX -.000502 -.000488 -.000186 -.002920 .001447 42 F 2 YYY .000381 .000387 .000063 .001240 -.001292 43 F 2 ZZZ .000077 .000080 .000007 .000016 .000019 44 F 2 XXY .000170 .000169 .000202 .002065 -.001000 45 F 2 XXZ .000033 .000033 .000041 .000437 -.000229 46 F 2 YYX -.000218 -.000228 -.000129 -.001432 .001278 47 F 2 YYZ .000034 .000035 .000020 .000076 -.000170 48 F 2 ZZX -.000222 -.000229 .000020 -.000336 .000417 49 F 2 ZZY .000174 .000176 -.000009 .000266 -.000218 50 F 2 XYZ .000001 -.000001 -.000028 -.000199 .000202 51 F 3 S -.707119 .707170 .000066 .153730 .174694 52 F 3 S -.000169 .000151 -.000080 -.347579 -.392296 53 F 3 S .000956 -.000979 .000006 -.265182 -.331115 54 F 3 X .001081 -.001057 .000143 .059792 .024685 55 F 3 Y .000823 -.000825 .000125 .036636 .029677 56 F 3 Z .000159 -.000159 .000046 .006007 .005006 57 F 3 X -.000197 .000198 .000131 .010998 .002928 58 F 3 Y -.000141 .000147 .000099 .006918 .005953 59 F 3 Z -.000033 .000027 .000011 -.000077 -.001316 60 F 3 XX -.000619 .000644 -.000307 -.009439 -.002526 61 F 3 YY -.000707 .000691 -.000157 -.004981 -.003233 62 F 3 ZZ -.000801 .000784 .000044 -.001167 -.000835 63 F 3 XY .000129 -.000138 -.000292 -.006035 -.002351 64 F 3 XZ .000036 -.000038 -.000065 -.001029 -.000218 65 F 3 YZ .000028 -.000027 -.000049 -.000249 .000140 66 F 3 XXX -.000502 .000488 .000186 .002920 .001447 67 F 3 YYY -.000380 .000387 .000063 .001240 .001292 68 F 3 ZZZ -.000077 .000080 .000007 .000016 -.000019 69 F 3 XXY -.000170 .000169 .000202 .002065 .001000 70 F 3 XXZ -.000033 .000033 .000041 .000437 .000229 71 F 3 YYX -.000218 .000228 .000129 .001432 .001278 72 F 3 YYZ -.000034 .000035 .000020 .000076 .000170 73 F 3 ZZX -.000222 .000229 -.000020 .000336 .000417 74 F 3 ZZY -.000174 .000176 -.000009 .000266 .000218 75 F 3 XYZ .000001 .000001 .000028 .000199 .000202 76 H 4 S .000000 -.000021 -.000374 -.037266 .000000 77 H 4 S .000000 -.000015 -.000010 .008112 .000000 78 H 4 S .000000 .000026 -.000025 -.004752 .000000 79 H 4 X -.000028 .000000 .000000 .000000 -.001984 80 H 4 Y .000000 .000028 -.000102 -.004855 .000000 81 H 4 Z .000000 -.000011 .000135 .004880 .000000 6 7 8 9 10 -1.1255 -.8310 -.7827 -.7766 -.6917 A A A A A 1 N 1 S .180083 .018801 .000000 .039642 .000000 2 N 1 S -.419624 -.056801 .000000 -.096342 .000000 3 N 1 S -.304050 -.008016 .000000 -.116446 .000000 4 N 1 X .000000 .000000 -.372776 .000000 -.009578 5 N 1 Y .076169 -.294795 .000000 .189546 .000000 6 N 1 Z -.114830 .279425 .000000 .239545 .000000 7 N 1 X .000000 .000000 -.042042 .000000 .005898 8 N 1 Y .028336 -.028325 .000000 .052748 .000000 9 N 1 Z -.018713 .065441 .000000 .067241 .000000 10 N 1 XX .001163 -.010656 .000000 -.017704 .000000 11 N 1 YY -.002190 -.025393 .000000 .014775 .000000 12 N 1 ZZ -.015922 .027068 .000000 .008724 .000000 13 N 1 XY .000000 .000000 -.033300 .000000 -.007688 14 N 1 XZ .000000 .000000 -.019245 .000000 .025087 15 N 1 YZ .009517 -.012616 .000000 .023675 .000000 16 N 1 XXX .000000 .000000 -.009224 .000000 -.001464 17 N 1 YYY -.004858 -.004315 .000000 .004159 .000000 18 N 1 ZZZ -.002179 -.002519 .000000 -.004573 .000000 19 N 1 XXY -.001556 -.002649 .000000 -.001875 .000000 20 N 1 XXZ .000387 .002070 .000000 .002128 .000000 21 N 1 YYX .000000 .000000 -.001540 .000000 -.003899 22 N 1 YYZ -.001861 .001271 .000000 .002693 .000000 23 N 1 ZZX .000000 .000000 .002360 .000000 .004918 24 N 1 ZZY .000826 -.000742 .000000 .000129 .000000 25 N 1 XYZ .000000 .000000 -.000489 .000000 .006514 26 F 2 S -.086118 -.023429 .038839 .010618 -.000472 27 F 2 S .187152 .053531 -.086645 -.021439 .004738 28 F 2 S .247216 .067836 -.132482 -.042581 -.004687 29 F 2 X -.146044 -.257798 .188391 .295750 -.006513 30 F 2 Y .132404 -.077136 -.386378 .158350 .117227 31 F 2 Z .006068 .267550 -.086552 .308131 -.533652 32 F 2 X -.046393 -.111507 .082740 .128177 -.005033 33 F 2 Y .042212 -.033550 -.166740 .069525 .056798 34 F 2 Z .003479 .109208 -.034883 .133687 -.249990 35 F 2 XX -.013161 -.013691 .006751 .014774 .001671 36 F 2 YY -.009497 .006338 .012824 -.005851 -.001709 37 F 2 ZZ .000381 .001100 -.004186 -.001628 .003438 38 F 2 XY .014597 .003889 -.016747 -.002611 .002686 39 F 2 XZ .001600 .010784 -.003428 .007931 -.009712 40 F 2 YZ -.000936 -.007149 .003464 -.006485 .008344 41 F 2 XXX -.000808 -.002613 .000031 .003012 .000113 42 F 2 YYY .000286 -.001162 -.001199 .001527 .000468 43 F 2 ZZZ -.000005 -.000607 .000341 -.000318 .000521 44 F 2 XXY .002357 .001613 -.003112 -.001886 .000478 45 F 2 XXZ .000212 .002417 -.000853 .001070 -.002006 46 F 2 YYX -.001851 .000687 .003333 -.000476 -.000732 47 F 2 YYZ .000061 .000909 -.000747 .000993 -.001061 48 F 2 ZZX .000670 -.000031 -.000841 -.001248 .000869 49 F 2 ZZY -.000535 .000273 .000808 .000616 -.000559 50 F 2 XYZ -.000179 -.001897 .001174 -.001338 .001826 51 F 3 S -.086118 -.023429 -.038839 .010618 .000472 52 F 3 S .187152 .053531 .086645 -.021439 -.004738 53 F 3 S .247216 .067836 .132482 -.042581 .004687 54 F 3 X .146044 .257798 .188391 -.295750 -.006513 55 F 3 Y .132404 -.077136 .386378 .158350 -.117227 56 F 3 Z .006068 .267550 .086552 .308131 .533652 57 F 3 X .046393 .111507 .082740 -.128177 -.005033 58 F 3 Y .042212 -.033550 .166740 .069525 -.056798 59 F 3 Z .003479 .109208 .034883 .133687 .249990 60 F 3 XX -.013161 -.013691 -.006751 .014774 -.001671 61 F 3 YY -.009497 .006338 -.012824 -.005851 .001709 62 F 3 ZZ .000381 .001100 .004186 -.001628 -.003438 63 F 3 XY -.014597 -.003889 -.016747 .002611 .002686 64 F 3 XZ -.001600 -.010784 -.003428 -.007931 -.009712 65 F 3 YZ -.000936 -.007149 -.003464 -.006485 -.008344 66 F 3 XXX .000808 .002613 .000031 -.003012 .000113 67 F 3 YYY .000286 -.001162 .001199 .001527 -.000468 68 F 3 ZZZ -.000005 -.000607 -.000341 -.000318 -.000521 69 F 3 XXY .002357 .001613 .003112 -.001886 -.000478 70 F 3 XXZ .000212 .002417 .000853 .001070 .002006 71 F 3 YYX .001851 -.000687 .003333 .000476 -.000732 72 F 3 YYZ .000061 .000909 .000747 .000993 .001061 73 F 3 ZZX -.000670 .000031 -.000841 .001248 .000869 74 F 3 ZZY -.000535 .000273 -.000808 .000616 .000559 75 F 3 XYZ .000179 .001897 .001174 .001338 .001826 76 H 4 S -.168570 .162620 .000000 -.003591 .000000 77 H 4 S -.032049 .092499 .000000 -.001929 .000000 78 H 4 S .011038 .005737 .000000 -.007851 .000000 79 H 4 X .000000 .000000 -.006437 .000000 .002376 80 H 4 Y -.009468 .004994 .000000 .004654 .000000 81 H 4 Z .014131 -.007461 .000000 .003856 .000000 11 12 13 14 15 -.6468 -.6418 -.4921 .0670 .2711 A A A A A 1 N 1 S .000000 .033879 .075590 -.044639 .000000 2 N 1 S .000000 -.073604 -.178454 .063751 .000000 3 N 1 S .000000 -.147756 -.320679 .439762 .000000 4 N 1 X .108290 .000000 .000000 .000000 .534712 5 N 1 Y .000000 .305930 .156111 -.099914 .000000 6 N 1 Z .000000 -.056615 .587299 .061702 .000000 7 N 1 X -.019042 .000000 .000000 .000000 1.132735 8 N 1 Y .000000 .053003 .085893 .006862 .000000 9 N 1 Z .000000 -.007591 .227523 -.060186 .000000 10 N 1 XX .000000 .040046 .003781 -.006803 .000000 11 N 1 YY .000000 -.011839 -.000947 -.016087 .000000 12 N 1 ZZ .000000 -.019698 .016879 -.020408 .000000 13 N 1 XY .029673 .000000 .000000 .000000 -.029451 14 N 1 XZ .008562 .000000 .000000 .000000 .012143 15 N 1 YZ .000000 .029664 -.008853 .002529 .000000 16 N 1 XXX -.005436 .000000 .000000 .000000 .008385 17 N 1 YYY .000000 -.003266 .000895 .002745 .000000 18 N 1 ZZZ .000000 -.005795 .000868 .004814 .000000 19 N 1 XXY .000000 .005841 .003544 .005773 .000000 20 N 1 XXZ .000000 .006279 .000288 .003690 .000000 21 N 1 YYX .011914 .000000 .000000 .000000 .000294 22 N 1 YYZ .000000 -.004025 -.000266 .003181 .000000 23 N 1 ZZX .001192 .000000 .000000 .000000 .000040 24 N 1 ZZY .000000 .004721 -.008451 .001453 .000000 25 N 1 XYZ .003912 .000000 .000000 .000000 -.007938 26 F 2 S -.002751 .004131 -.003254 -.019426 -.065578 27 F 2 S .008151 -.011481 .017338 .003676 .053447 28 F 2 S .001013 -.004100 -.012216 .181793 .715398 29 F 2 X -.476615 -.004926 .018230 -.037725 .118864 30 F 2 Y -.275553 -.452738 -.082289 .030976 -.248482 31 F 2 Z -.057616 .140647 -.332832 .017888 -.053195 32 F 2 X -.230862 -.002394 .001935 -.068848 .219126 33 F 2 Y -.127980 -.229316 -.048631 .050365 -.344076 34 F 2 Z -.024986 .070326 -.192181 .042945 -.099914 35 F 2 XX -.013527 .000154 .006289 -.022853 -.032408 36 F 2 YY .009135 .006420 .005076 -.019193 -.045218 37 F 2 ZZ .002571 -.003909 .001049 -.021755 -.034740 38 F 2 XY .004693 -.009915 -.003692 .000737 .001763 39 F 2 XZ .000520 .001044 .001226 .003509 .000279 40 F 2 YZ .000812 .000195 -.002657 -.001493 -.002296 41 F 2 XXX -.004128 .000488 .001118 .001014 -.000219 42 F 2 YYY -.001984 -.001158 -.000030 -.000967 .001576 43 F 2 ZZZ -.000203 -.000026 .000301 -.001568 .001796 44 F 2 XXY .001573 -.001835 -.001203 .000021 -.000171 45 F 2 XXZ .000375 .000230 -.000321 -.000204 .000672 46 F 2 YYX .000643 .002121 .001005 .000602 -.000692 47 F 2 YYZ -.000473 -.000271 .000158 -.000530 .001039 48 F 2 ZZX .000112 -.000342 -.000098 .000520 -.000292 49 F 2 ZZY -.000173 .000500 .000335 -.000303 .000396 50 F 2 XYZ .000208 .000221 .000011 -.000334 -.000081 51 F 3 S .002751 .004131 -.003254 -.019426 .065578 52 F 3 S -.008151 -.011481 .017338 .003676 -.053447 53 F 3 S -.001013 -.004100 -.012216 .181793 -.715398 54 F 3 X -.476615 .004926 -.018230 .037725 .118864 55 F 3 Y .275553 -.452738 -.082289 .030976 .248482 56 F 3 Z .057616 .140647 -.332832 .017888 .053195 57 F 3 X -.230862 .002394 -.001935 .068848 .219126 58 F 3 Y .127980 -.229316 -.048631 .050365 .344076 59 F 3 Z .024986 .070326 -.192181 .042945 .099914 60 F 3 XX .013527 .000154 .006289 -.022853 .032408 61 F 3 YY -.009135 .006420 .005076 -.019193 .045218 62 F 3 ZZ -.002571 -.003909 .001049 -.021755 .034740 63 F 3 XY .004693 .009915 .003692 -.000737 .001763 64 F 3 XZ .000520 -.001044 -.001226 -.003509 .000279 65 F 3 YZ -.000812 .000195 -.002657 -.001493 .002296 66 F 3 XXX -.004128 -.000488 -.001118 -.001014 -.000219 67 F 3 YYY .001984 -.001158 -.000030 -.000967 -.001576 68 F 3 ZZZ .000203 -.000026 .000301 -.001568 -.001796 69 F 3 XXY -.001573 -.001835 -.001203 .000021 .000171 70 F 3 XXZ -.000375 .000230 -.000321 -.000204 -.000672 71 F 3 YYX .000643 -.002121 -.001005 -.000602 -.000692 72 F 3 YYZ .000473 -.000271 .000158 -.000530 -.001039 73 F 3 ZZX .000112 .000342 .000098 -.000520 -.000292 74 F 3 ZZY .000173 .000500 .000335 -.000303 -.000396 75 F 3 XYZ .000208 -.000221 -.000011 .000334 -.000081 76 H 4 S .000000 -.166002 .134913 -.014311 .000000 77 H 4 S .000000 -.119429 .125160 .186046 .000000 78 H 4 S .000000 -.005717 -.041667 -1.271423 .000000 79 H 4 X .001267 .000000 .000000 .000000 .021444 80 H 4 Y .000000 .001989 .008482 .011771 .000000 81 H 4 Z .000000 .006650 .004789 -.016523 .000000 16 17 18 19 20 .2860 .2993 .5877 .6241 .6339 A A A A A 1 N 1 S .140278 -.009810 .000517 .000000 -.044088 2 N 1 S -.243042 -.056346 .264601 .000000 .274662 3 N 1 S -1.714513 .692667 -1.063982 .000000 .217717 4 N 1 X .000000 .000000 .000000 -.808459 .000000 5 N 1 Y -.295624 -.393974 .644657 .000000 .294342 6 N 1 Z -.230784 .258661 .354494 .000000 -.509200 7 N 1 X .000000 .000000 .000000 1.450448 .000000 8 N 1 Y -.557233 -1.083231 -1.301094 .000000 -.987371 9 N 1 Z -.622678 .699665 -.830343 .000000 1.606599 10 N 1 XX .029587 -.002549 -.051634 .000000 .034993 11 N 1 YY .018311 -.021638 .029301 .000000 .055193 12 N 1 ZZ -.018032 -.032133 .062373 .000000 .004148 13 N 1 XY .000000 .000000 .000000 .075931 .000000 14 N 1 XZ .000000 .000000 .000000 .010669 .000000 15 N 1 YZ .000058 .006368 .017936 .000000 .003415 16 N 1 XXX .000000 .000000 .000000 -.097557 .000000 17 N 1 YYY -.008808 -.004499 .081661 .000000 .069506 18 N 1 ZZZ -.020631 .000307 .049833 .000000 -.131704 19 N 1 XXY -.008077 .001738 .000912 .000000 .019226 20 N 1 XXZ -.005562 .007998 .018450 .000000 -.062712 21 N 1 YYX .000000 .000000 .000000 -.029122 .000000 22 N 1 YYZ -.008496 .009775 .017011 .000000 -.060100 23 N 1 ZZX .000000 .000000 .000000 -.051985 .000000 24 N 1 ZZY .005558 .000734 .055505 .000000 .030929 25 N 1 XYZ .000000 .000000 .000000 .005195 .000000 26 F 2 S -.066839 -.032776 -.019426 -.011609 -.002488 27 F 2 S .040919 .032366 -.142503 -.111540 .010265 28 F 2 S .758400 .338484 .829831 .652130 .128063 29 F 2 X .256630 .151689 -.169409 -.227936 -.055015 30 F 2 Y -.107796 -.033895 .141276 .096417 .082374 31 F 2 Z -.015451 -.052971 .072032 .033856 -.092890 32 F 2 X .443409 .244021 .309231 .053920 .045017 33 F 2 Y -.193920 -.021224 -.053771 -.137187 .078233 34 F 2 Z -.018558 -.120442 .026984 -.052145 -.184175 35 F 2 XX -.044036 -.016453 .004280 -.036223 .028561 36 F 2 YY -.037109 -.010086 -.074054 -.019545 -.001137 37 F 2 ZZ -.042202 -.023310 -.088249 -.063147 -.006142 38 F 2 XY .004527 .001598 -.038211 -.051700 -.010824 39 F 2 XZ -.001138 .006277 -.003711 -.013423 -.023197 40 F 2 YZ .001469 .002035 -.000225 .014375 .019841 41 F 2 XXX -.001147 -.002617 -.002297 -.011407 .001685 42 F 2 YYY -.001804 -.001818 .004722 .000758 .000349 43 F 2 ZZZ -.000322 .003036 .003160 .002649 -.002216 44 F 2 XXY -.000162 -.000809 -.001916 -.001651 .000219 45 F 2 XXZ -.000663 .002022 .000884 .000267 -.003105 46 F 2 YYX -.000223 -.000310 -.002758 -.001140 -.000711 47 F 2 YYZ -.000545 .000917 .001488 .000130 -.002358 48 F 2 ZZX -.000699 -.002220 -.004594 -.005131 .000261 49 F 2 ZZY -.000425 .000251 .002280 .001429 -.000221 50 F 2 XYZ .000491 -.000140 .000211 .001316 .001752 51 F 3 S -.066839 -.032776 -.019426 .011609 -.002488 52 F 3 S .040919 .032366 -.142503 .111540 .010265 53 F 3 S .758400 .338484 .829831 -.652130 .128063 54 F 3 X -.256630 -.151689 .169409 -.227936 .055015 55 F 3 Y -.107796 -.033895 .141277 -.096417 .082374 56 F 3 Z -.015451 -.052971 .072032 -.033856 -.092890 57 F 3 X -.443409 -.244021 -.309231 .053920 -.045017 58 F 3 Y -.193920 -.021224 -.053771 .137187 .078233 59 F 3 Z -.018558 -.120442 .026984 .052145 -.184175 60 F 3 XX -.044036 -.016453 .004280 .036223 .028561 61 F 3 YY -.037109 -.010086 -.074054 .019545 -.001137 62 F 3 ZZ -.042202 -.023310 -.088249 .063147 -.006142 63 F 3 XY -.004527 -.001598 .038211 -.051700 .010824 64 F 3 XZ .001138 -.006277 .003711 -.013423 .023197 65 F 3 YZ .001469 .002035 -.000225 -.014375 .019841 66 F 3 XXX .001147 .002617 .002297 -.011407 -.001685 67 F 3 YYY -.001804 -.001818 .004722 -.000758 .000349 68 F 3 ZZZ -.000322 .003036 .003160 -.002649 -.002216 69 F 3 XXY -.000162 -.000809 -.001916 .001651 .000219 70 F 3 XXZ -.000663 .002022 .000884 -.000267 -.003105 71 F 3 YYX .000223 .000310 .002758 -.001140 .000711 72 F 3 YYZ -.000545 .000917 .001488 -.000130 -.002358 73 F 3 ZZX .000699 .002220 .004594 -.005131 -.000261 74 F 3 ZZY -.000425 .000251 .002280 -.001429 -.000221 75 F 3 XYZ -.000491 .000140 -.000211 .001316 -.001752 76 H 4 S .033144 -.101744 .001962 .000000 -.130478 77 H 4 S 1.352209 -2.250466 .310590 .000000 -1.029013 78 H 4 S -.491529 .720198 -.161505 .000000 .153250 79 H 4 X .000000 .000000 .000000 -.026959 .000000 80 H 4 Y -.004934 -.010165 .029792 .000000 -.006626 81 H 4 Z -.019392 -.008856 -.006864 .000000 -.016544 21 22 23 .9720 .9735 .9896 A A A 1 N 1 S -.001546 .000000 -.005088 2 N 1 S .685166 .000000 .202508 3 N 1 S -2.496047 .000001 -1.072976 4 N 1 X .000000 -.148563 .000000 5 N 1 Y -.223845 .000000 -.112726 6 N 1 Z .001664 .000000 .008248 7 N 1 X .000000 -.028433 .000000 8 N 1 Y .412817 .000000 -.335695 9 N 1 Z -.404419 .000000 -.232774 10 N 1 XX -.022773 .000000 -.032563 11 N 1 YY .045323 .000000 -.021327 12 N 1 ZZ .180058 .000000 .039281 13 N 1 XY .000000 -.229316 .000000 14 N 1 XZ .000000 -.047582 .000000 15 N 1 YZ -.039580 .000000 .001902 16 N 1 XXX .000000 -.190097 .000000 17 N 1 YYY -.116753 .000000 -.091896 18 N 1 ZZZ -.026625 .000000 -.019010 19 N 1 XXY -.125911 .000000 -.050377 20 N 1 XXZ -.019491 .000000 -.014709 21 N 1 YYX .000000 -.098976 .000000 22 N 1 YYZ -.019577 .000000 -.030548 23 N 1 ZZX .000000 -.065780 .000000 24 N 1 ZZY -.032393 .000000 -.008739 25 N 1 XYZ .000000 -.016499 .000000 26 F 2 S -.020272 .024888 -.011982 27 F 2 S .256424 -.234006 -.010945 28 F 2 S -.056696 .158194 .314699 29 F 2 X -.119949 .270187 -.443400 30 F 2 Y .325298 -.289717 -.238292 31 F 2 Z .127968 -.012668 -.088153 32 F 2 X .514071 -.797098 .859119 33 F 2 Y -.839261 .645730 .198995 34 F 2 Z -.217334 .073534 .101800 35 F 2 XX .128353 -.104155 .038328 36 F 2 YY .111230 -.105905 .001092 37 F 2 ZZ .084086 -.067955 -.018188 38 F 2 XY -.069379 .040116 -.004453 39 F 2 XZ -.023145 .009764 .002183 40 F 2 YZ .005773 -.005248 .006473 41 F 2 XXX -.016559 .055215 -.062487 42 F 2 YYY .055627 -.054576 -.032677 43 F 2 ZZZ .020157 -.006910 -.011596 44 F 2 XXY .011770 -.008654 -.018679 45 F 2 XXZ .004430 .002393 -.006440 46 F 2 YYX -.000747 .018116 -.026713 47 F 2 YYZ .007045 -.000340 -.006509 48 F 2 ZZX -.011731 .032976 -.031465 49 F 2 ZZY .027012 -.027698 -.013348 50 F 2 XYZ .003563 -.004592 .001647 51 F 3 S -.020272 -.024888 -.011982 52 F 3 S .256424 .234006 -.010945 53 F 3 S -.056696 -.158194 .314699 54 F 3 X .119949 .270186 .443400 55 F 3 Y .325298 .289717 -.238292 56 F 3 Z .127968 .012668 -.088153 57 F 3 X -.514072 -.797098 -.859119 58 F 3 Y -.839261 -.645729 .198995 59 F 3 Z -.217334 -.073534 .101800 60 F 3 XX .128354 .104155 .038328 61 F 3 YY .111230 .105905 .001092 62 F 3 ZZ .084086 .067955 -.018188 63 F 3 XY .069379 .040116 .004453 64 F 3 XZ .023145 .009764 -.002183 65 F 3 YZ .005773 .005248 .006473 66 F 3 XXX .016559 .055215 .062487 67 F 3 YYY .055627 .054576 -.032677 68 F 3 ZZZ .020157 .006910 -.011596 69 F 3 XXY .011770 .008654 -.018679 70 F 3 XXZ .004430 -.002393 -.006440 71 F 3 YYX .000747 .018116 .026713 72 F 3 YYZ .007045 .000340 -.006509 73 F 3 ZZX .011731 .032976 .031465 74 F 3 ZZY .027012 .027698 -.013348 75 F 3 XYZ -.003563 -.004592 -.001647 76 H 4 S .093872 .000000 -.040860 77 H 4 S .598461 .000000 .200314 78 H 4 S .286167 .000000 .081814 79 H 4 X .000000 .060307 .000000 80 H 4 Y .045123 .000000 .018496 81 H 4 Z -.010277 .000000 -.031324 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -509.0759061114 TWO ELECTRON ENERGY = 176.7482125768 NUCLEAR REPULSION ENERGY = 78.4974171600 ------------------ TOTAL ENERGY = -253.8302763746 ELECTRON-ELECTRON POTENTIAL ENERGY = 176.7482125768 NUCLEUS-ELECTRON POTENTIAL ENERGY = -762.8272105245 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 78.4974171600 ------------------ TOTAL POTENTIAL ENERGY = -507.5815807877 TOTAL KINETIC ENERGY = 253.7513044131 VIRIAL RATIO (V/T) = 2.0003112180 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000048 .000084 1.999802 .413316 .146691 2 1.000044 .999889 .000070 .787962 .926544 3 .999907 1.000026 .000070 .787962 .926544 4 .000000 .000001 .000057 .010761 .000220 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.040199 .637521 .475202 .454231 .014114 2 .375826 .579507 .761587 .771417 .992821 3 .375826 .579507 .761587 .771417 .992821 4 .208149 .203465 .001625 .002934 .000244 11 12 13 2.000000 2.000000 2.000000 1 .047337 .357123 1.284986 2 .976322 .730412 .311598 3 .976322 .730412 .311598 4 .000018 .182053 .091819 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 N 1 S 2.00001 1.97339 2 N 1 S .89020 .56241 3 N 1 S .71133 .37664 4 N 1 X .56512 .35216 5 N 1 Y .77570 .49286 6 N 1 Z 1.28929 .84279 7 N 1 X .03986 .15079 8 N 1 Y .10504 .19615 9 N 1 Z .30904 .32687 10 N 1 XX .03251 .17775 11 N 1 YY .01986 .17847 12 N 1 ZZ .01260 .18036 13 N 1 XY .03867 .05587 14 N 1 XZ .01514 .02423 15 N 1 YZ .01953 .03560 16 N 1 XXX .01308 .14799 17 N 1 YYY .00334 .16579 18 N 1 ZZZ -.00236 .26281 19 N 1 XXY .01253 .12107 20 N 1 XXZ .00383 .11296 21 N 1 YYX .01161 .09127 22 N 1 YYZ .00321 .13130 23 N 1 ZZX -.00292 .04850 24 N 1 ZZY .00159 .08719 25 N 1 XYZ .00284 .00930 26 F 2 S 2.00066 1.97710 27 F 2 S 1.02275 .84272 28 F 2 S .87763 .49504 29 F 2 X 1.16604 .76056 30 F 2 Y 1.28212 .84767 31 F 2 Z 1.45881 .97709 32 F 2 X .40220 .36684 33 F 2 Y .45262 .40344 34 F 2 Z .50065 .43222 35 F 2 XX .00900 .16288 36 F 2 YY .00550 .16448 37 F 2 ZZ .00303 .16704 38 F 2 XY .00801 .00937 39 F 2 XZ .00278 .00468 40 F 2 YZ .00195 .00369 41 F 2 XXX .00881 .22862 42 F 2 YYY .00438 .24991 43 F 2 ZZZ -.00137 .28271 44 F 2 XXY .00355 .12039 45 F 2 XXZ .00361 .13166 46 F 2 YYX .00128 .10767 47 F 2 YYZ .00180 .13099 48 F 2 ZZX -.00106 .10224 49 F 2 ZZY -.00090 .11343 50 F 2 XYZ .00015 .00027 51 F 3 S 2.00066 1.97710 52 F 3 S 1.02275 .84272 53 F 3 S .87763 .49504 54 F 3 X 1.16604 .76056 55 F 3 Y 1.28212 .84767 56 F 3 Z 1.45881 .97709 57 F 3 X .40220 .36684 58 F 3 Y .45262 .40344 59 F 3 Z .50065 .43222 60 F 3 XX .00900 .16288 61 F 3 YY .00550 .16448 62 F 3 ZZ .00303 .16704 63 F 3 XY .00801 .00937 64 F 3 XZ .00278 .00468 65 F 3 YZ .00195 .00369 66 F 3 XXX .00881 .22862 67 F 3 YYY .00438 .24991 68 F 3 ZZZ -.00137 .28271 69 F 3 XXY .00355 .12039 70 F 3 XXZ .00361 .13166 71 F 3 YYX .00128 .10767 72 F 3 YYZ .00180 .13099 73 F 3 ZZX -.00106 .10224 74 F 3 ZZY -.00090 .11343 75 F 3 XYZ .00015 .00027 76 H 4 S .50540 .39629 77 H 4 S .16101 .22144 78 H 4 S .01287 .06210 79 H 4 X .00211 .00521 80 H 4 Y .00793 .01755 81 H 4 Z .01202 .02744 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.2129951 2 .1511072 9.1454297 3 .1511072 -.0453780 9.1454297 4 .3554445 -.0371589 -.0371589 .4202190 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 6.870654 .129346 7.104532 -.104532 2 F 9.214000 -.214000 9.082715 -.082715 3 F 9.214000 -.214000 9.082715 -.082715 4 H .701346 .298654 .730038 .269962 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.348 .922 1 3 1.348 .922 1 4 1.006 .896 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 N 2.740 2.740 .000 2 F .930 .930 .000 3 F .930 .930 .000 4 H .902 .902 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 -.055279 .013463 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 -1.655368 1.332828 2.125246 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .12 TOTAL CPU TIME = 300.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 424.0 SECONDS, CPU UTILIZATION IS 70.81% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -253.8302763746 0.000000000E+00-7.605674142E-06-1.780433261E-05 1.810827104E-05 1.100704095E-06 5.357024097E-06-1.810763649E-05 1.101755082E-06 5.356549073E-06 0.000000000E+00 5.403212691E-06 7.090758445E-06 -1.707929635E-09-1.655367605E+00 1.332827874E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .00 TOTAL CPU TIME = 300.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 424.0 SECONDS, CPU UTILIZATION IS 70.81% 967955 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Mar 10 15:10:19 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 293.459105 + 6.805761 = 300.264866 1: 0.002437 + 0.006522 = 0.008959 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Wed Mar 10 15:10:22 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 505 Mar 10 15:03 /Users/Shared/HNF2_DZV_dipole_2.F05 -rw-r--r-- 1 student wheel 1210640 Mar 10 15:10 /Users/Shared/HNF2_DZV_dipole_2.F10 0.103u 0.162s 7:06.22 0.0% 0+0k 0+15io 0pf+0w