Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/GAMESS/gamess.Jun272005R2.x /Users/instructor/webmo/gutow/4/input ****************************************************** * GAMESS VERSION = 27 JUN 2005 (R2) * * 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) * ******************* APPLE 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI UNIVERSITY OF SOUTHERN DENMARK: 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, 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 EXECUTION OF GAMESS BEGUN Fri Aug 12 09:02:48 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INPUT CARD> ICHARG=0 MULT=1 COORD=ZMTMPC $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>form-RHF-3-21G INPUT CARD>C1 1 INPUT CARD>C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0 INPUT CARD>O 1.2750000 1 0.0000000 0 0.0000000 0 1 0 0 INPUT CARD>H 1.0900000 1 120.00000 1 0.0000000 0 1 2 0 INPUT CARD>H 1.0900000 1 120.00000 1 -180.00000 1 1 2 3 INPUT CARD> $END INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- form-RHF-3-21G THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 YOUR FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2750000 H 1 1.0900000 2 120.0000 H 1 1.0900000 2 120.0000 3 -180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 14.195 IYY= 15.991 IZZ= 1.796 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 .0000000000 .0000000000 -1.2149798947 O 8.0 .0000000000 .0000000000 1.1944207397 H 1.0 1.7838402756 .0000000000 -2.2448805580 H 1.0 -1.7838402756 .0000000000 -2.2448805580 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2750000 * 1.0900000 * 1.0900000 * 2 O 1.2750000 * .0000000 2.0502378 * 2.0502378 * 3 H 1.0900000 * 2.0502378 * .0000000 1.8879354 * 4 H 1.0900000 * 2.0502378 * 1.8879354 * .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 COEFFICIENTS C 1 S 1 172.2560000 .061766907377 1 S 2 25.9109000 .358794042852 1 S 3 5.5333500 .700713083689 2 L 4 3.6649800 -.395895162119 .236459946619 2 L 5 .7705450 1.215834355681 .860618805716 3 L 6 .1958570 1.000000000000 1.000000000000 O 4 S 7 322.0370000 .059239393389 4 S 8 48.4308000 .351499960776 4 S 9 10.4206000 .707657921031 5 L 10 7.4029400 -.404453583190 .244586106967 5 L 11 1.5762000 1.221561761397 .853955373466 6 L 12 .3736840 1.000000000000 1.000000000000 H 7 S 13 5.4471780 .156284978695 7 S 14 .8245472 .904690876670 8 S 15 .1831916 1.000000000000 H 9 S 16 5.4471780 .156284978695 9 S 17 .8245472 .904690876670 10 S 18 .1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 22 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 30.1577506335 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMTMPC ECP =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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 4 1 4 1 5 2 4 1 2 6 3 4 1 2 3 THE DETERMINANT OF THE G MATRIX IS 10**( -2) ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 22 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .08 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 16.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= .3333 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 ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6429397186 O 8.0 .0000000000 .0000000000 .6320602814 H 1.0 .9439676901 .0000000000 -1.1879397186 H 1.0 -.9439676901 .0000000000 -1.1879397186 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2750000 H 1 1.0900000 2 120.0000000 H 1 1.0900000 2 120.0000000 3 180.0000000 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 20.00% ------------- 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 7000 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 22.00% ---------------------- 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 -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59711 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 380 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1620 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 4276 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 6332 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 8782 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =11613 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14941 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .26 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 24.67% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 30.1577506335 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 112 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF STEP= 34144 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -112.9150492098 -112.9150492098 .573661157 .000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -113.1805211038 -.2654718940 .109269516 .085006309 3 2 0 -113.1939544551 -.0134333512 .044518447 .061905050 4 3 0 -113.2144840052 -.0205295502 .009480380 .004161307 5 4 0 -113.2145963761 -.0001123708 .003040558 .001060968 6 5 0 -113.2146056475 -.0000092715 .000734317 .000446621 7 6 0 -113.2146069122 -.0000012646 .000365538 .000152541 8 7 0 -113.2146071761 -.0000002640 .000117105 .000047208 9 8 0 -113.2146071972 -.0000000211 .000027918 .000013340 10 9 0 -113.2146071988 -.0000000016 .000005860 .000003092 11 10 0 -113.2146071989 -.0000000001 .000001216 .000000723 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .1 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2146071989 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.4841 -11.2884 -1.3718 -.8730 -.6893 A A A A A 1 C 1 S -.000121 .986461 -.110654 -.176316 .000000 2 C 1 S -.000150 .092759 .124259 .205152 .000000 3 C 1 X .000000 .000000 .000000 .000000 .361756 4 C 1 Y .000000 .000000 .000000 .000000 .000000 5 C 1 Z .002427 .000661 .134672 -.147598 .000000 6 C 1 S .016051 -.045950 .146847 .505204 .000000 7 C 1 X .000000 .000000 .000000 .000000 .290961 8 C 1 Y .000000 .000000 .000000 .000000 .000000 9 C 1 Z .012418 .006466 -.028327 -.120909 .000000 10 O 2 S .983479 .000063 -.216257 .096391 .000000 11 O 2 S .096962 .000743 .208256 -.094830 .000000 12 O 2 X .000000 .000000 .000000 .000000 .250123 13 O 2 Y .000000 .000000 .000000 .000000 .000000 14 O 2 Z -.004293 .000022 -.111238 -.098825 .000000 15 O 2 S -.044141 .001092 .670951 -.366824 .000000 16 O 2 X .000000 .000000 .000000 .000000 .224545 17 O 2 Y .000000 .000000 .000000 .000000 .000000 18 O 2 Z .012095 .003455 -.124481 -.079349 .000000 19 H 3 S -.000818 -.002033 .028212 .171116 .181278 20 H 3 S .000350 .013247 -.013738 .056952 .110703 21 H 4 S -.000818 -.002033 .028212 .171116 -.181278 22 H 4 S .000350 .013247 -.013738 .056952 -.110703 6 7 8 9 10 -.6132 -.4975 -.4412 .1277 .2698 A A A A A 1 C 1 S .024895 .000000 .000000 .000000 -.143320 2 C 1 S -.051930 .000000 .000000 .000000 .067822 3 C 1 X .000000 .000000 -.176885 .000000 .000000 4 C 1 Y .000000 .284770 .000000 .360016 .000000 5 C 1 Z -.335204 .000000 .000000 .000000 -.173798 6 C 1 S .019792 .000000 .000000 .000000 1.845891 7 C 1 X .000000 .000000 -.005844 .000000 .000000 8 C 1 Y .000000 .333211 .000000 .667450 .000000 9 C 1 Z -.117328 .000000 .000000 .000000 -.703724 10 O 2 S -.081658 .000000 .000000 .000000 .001457 11 O 2 S .076481 .000000 .000000 .000000 -.010621 12 O 2 X .000000 .000000 .468083 .000000 .000000 13 O 2 Y .000000 .382076 .000000 -.334426 .000000 14 O 2 Z .409143 .000000 .000000 .000000 .054566 15 O 2 S .347685 .000000 .000000 .000000 .050981 16 O 2 X .000000 .000000 .548074 .000000 .000000 17 O 2 Y .000000 .440178 .000000 -.553858 .000000 18 O 2 Z .424334 .000000 .000000 .000000 .074431 19 H 3 S .082558 .000000 -.169014 .000000 -.056486 20 H 3 S .090504 .000000 -.252518 .000000 -1.336016 21 H 4 S .082558 .000000 .169014 .000000 -.056486 22 H 4 S .090504 .000000 .252518 .000000 -1.336016 11 12 13 14 15 .3593 .4380 .9377 .9801 1.0238 A A A A A 1 C 1 S .000000 -.085389 .000000 .073214 .000000 2 C 1 S .000000 -.005445 .000000 -.004389 .000000 3 C 1 X -.390480 .000000 .000000 .000000 -.758836 4 C 1 Y .000000 .000000 1.087144 .000000 .000000 5 C 1 Z .000000 .101639 .000000 -.915913 .000000 6 C 1 S .000000 1.051156 .000000 -.584901 .000000 7 C 1 X -1.475489 .000000 .000000 .000000 1.952259 8 C 1 Y .000000 .000000 -1.011491 .000000 .000000 9 C 1 Z .000000 1.552880 .000000 .924889 .000000 10 O 2 S .000000 .118488 .000000 -.043898 .000000 11 O 2 S .000000 -.029889 .000000 .090985 .000000 12 O 2 X .124090 .000000 .000000 .000000 -.243398 13 O 2 Y .000000 .000000 .015209 .000000 .000000 14 O 2 Z .000000 .220725 .000000 -.274259 .000000 15 O 2 S .000000 -1.415521 .000000 -.115013 .000000 16 O 2 X .325378 .000000 .000000 .000000 -.251749 17 O 2 Y .000000 .000000 .127213 .000000 .000000 18 O 2 Z .000000 .776864 .000000 -.272421 .000000 19 H 3 S -.012563 .016306 .000000 .471922 -.489332 20 H 3 S 1.571112 .096243 .000000 .002550 -.555377 21 H 4 S .012563 .016306 .000000 .471922 .489332 22 H 4 S -1.571112 .096243 .000000 .002550 .555377 16 17 18 19 20 1.1176 1.2807 1.5683 1.8656 1.9388 A A A A A 1 C 1 S .021428 .000000 .053899 .000000 .009880 2 C 1 S .450348 .000000 -1.635916 .000000 .523754 3 C 1 X .000000 .824737 .000000 .000000 .000000 4 C 1 Y .000000 .000000 .000000 .008424 .000000 5 C 1 Z .669209 .000000 .293750 .000000 .194271 6 C 1 S -.298187 .000000 2.761321 .000000 -.086882 7 C 1 X .000000 -1.026140 .000000 .000000 .000000 8 C 1 Y .000000 .000000 .000000 -.275561 .000000 9 C 1 Z -.360712 .000000 -.419532 .000000 .163256 10 O 2 S .007386 .000000 .016893 .000000 .054805 11 O 2 S .012424 .000000 -.032085 .000000 -.249699 12 O 2 X .000000 -.118228 .000000 .000000 .000000 13 O 2 Y .000000 .000000 .000000 -1.047867 .000000 14 O 2 Z .141332 .000000 -.242181 .000000 -.974287 15 O 2 S .139013 .000000 -.325939 .000000 -.041450 16 O 2 X .000000 .149905 .000000 .000000 .000000 17 O 2 Y .000000 .000000 .000000 1.054572 .000000 18 O 2 Z .120685 .000000 .329303 .000000 1.233282 19 H 3 S .756925 -.778167 .205495 .000000 -.069412 20 H 3 S -.519669 1.181452 -.977593 .000000 .141949 21 H 4 S .756925 .778167 .205495 .000000 -.069412 22 H 4 S -.519669 -1.181452 -.977593 .000000 .141949 21 22 1.9737 3.2648 A A 1 C 1 S .000000 .021002 2 C 1 S .000000 -.033308 3 C 1 X .096428 .000000 4 C 1 Y .000000 .000000 5 C 1 Z .000000 -.259110 6 C 1 S .000000 -1.048793 7 C 1 X -1.024829 .000000 8 C 1 Y .000000 .000000 9 C 1 Z .000000 -.700609 10 O 2 S .000000 .070122 11 O 2 S .000000 -1.672296 12 O 2 X -1.005884 .000000 13 O 2 Y .000000 .000000 14 O 2 Z .000000 .280163 15 O 2 S .000000 2.331217 16 O 2 X 1.249717 .000000 17 O 2 Y .000000 .000000 18 O 2 Z .000000 -.898986 19 H 3 S .248699 .077913 20 H 3 S .346191 -.007649 21 H 4 S -.248699 .077913 22 H 4 S -.346191 -.007649 ...... END OF RHF CALCULATION ...... STEP CPU TIME = .08 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 30.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -214.2275732369 TWO ELECTRON ENERGY = 70.8552154045 NUCLEAR REPULSION ENERGY = 30.1577506335 ------------------ TOTAL ENERGY = -113.2146071989 ELECTRON-ELECTRON POTENTIAL ENERGY = 70.8552154045 NUCLEUS-ELECTRON POTENTIAL ENERGY = -326.8797040958 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.1577506335 ------------------ TOTAL POTENTIAL ENERGY = -225.8667380578 TOTAL KINETIC ENERGY = 112.6521308590 VIRIAL RATIO (V/T) = 2.0049930377 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -72.5171425515 BARE H ENERGY= -214.2275732369 ELECTRONIC ENERGY = -143.3723578942 KINETIC ENERGY= 112.6521308590 N-N REPULSION= 30.1577506335 TOTAL ENERGY= -113.2146072607 SIGMA PART(1+2)= -134.5607375155 (K,V1,2)= 109.3546726714 -306.9539594616 63.0385492747 PI PART(1+2)= -8.8116203787 (K,V1,2)= 3.2974581875 -19.9257446342 7.8166660680 SIGMA SKELETON, ERROR= -104.4029868820 .0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .004072 1.995688 .368307 1.198004 1.014853 2 1.995915 -.000746 1.635621 .337401 .458580 3 .000007 .002529 -.001964 .232298 .263284 4 .000007 .002529 -.001964 .232298 .263284 6 7 8 2.000000 2.000000 2.000000 1 .453257 .785003 .093092 2 1.403759 1.214997 1.432694 3 .071492 .000000 .237107 4 .071492 .000000 .237107 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98651 1.97762 2 C 1 S .42113 .44682 3 C 1 X .59764 .54531 4 C 1 Y .31439 .30998 5 C 1 Z .57664 .55345 6 C 1 S .86516 .61514 7 C 1 X .51031 .56686 8 C 1 Y .47062 .48332 9 C 1 Z .16989 .40318 10 O 2 S 1.98667 1.98207 11 O 2 S .43816 .59475 12 O 2 X .88381 .89132 13 O 2 Y .49257 .48465 14 O 2 Z .64493 .63232 15 O 2 S 1.53342 1.09059 16 O 2 X 1.00747 1.02259 17 O 2 Y .72243 .72205 18 O 2 Z .76877 .82188 19 H 3 S .48550 .47555 20 H 3 S .31926 .45250 21 H 4 S .48550 .47555 22 H 4 S .31926 .45250 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 4.7884487 2 .4595442 8.1138900 3 .3321411 -.0476073 .5778113 4 .3321411 -.0476073 -.0575924 .5778113 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.912275 .087725 5.901670 .098330 2 O 8.478220 -.478220 8.242219 -.242219 3 H .804753 .195247 .928056 .071944 4 H .804753 .195247 .928056 .071944 ------------------------------- 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 1.275 1.867 1 3 1.090 .868 1 4 1.090 .868 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.602 3.602 .000 2 O 1.929 1.929 .000 3 H .909 .909 .000 4 H .909 .909 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 -2.884493 2.884493 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 33.33% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 34.67% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1486 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 28.00% NSERCH= 0 ENERGY= -113.2146072 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 -.0953029 2 O 8.0 .0000000 .0000000 .0949392 3 H 1.0 .0107708 .0000000 .0001818 4 H 1.0 -.0107708 .0000000 .0001818 MAXIMUM GRADIENT = .0953029 RMS GRADIENT = .0390813 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .406061 TRIM/QA LAMBDA FOR NON-TS MODES = -.11786967 TRIM/QA STEP HAS LENGTH = .300000 RADIUS OF STEP TAKEN= .30000 CURRENT TRUST RADIUS= .30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.5311831961 O 8.0 .0000000000 .0000000000 .5207327098 H 1.0 .9313357865 .0000000000 -1.1881541940 H 1.0 -.9313357865 .0000000000 -1.1881541940 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.0519159 H 1 1.1397356 2 125.1994196 H 1 1.1397356 2 125.1994196 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.0519159 * 1.1397356 * 1.1397356 * 2 O 1.0519159 * .0000000 1.9461965 * 1.9461965 * 3 H 1.1397356 * 1.9461965 * .0000000 1.8626716 * 4 H 1.1397356 * 1.9461965 * 1.8626716 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 28.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 15088 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 30.50% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.1071532716 -113.1071532716 .077102446 .080233620 2 1 0 -113.1579545809 -.0508013092 .051988104 .030874008 3 2 0 -113.1621591372 -.0042045563 .020857226 .018923560 4 3 0 -113.1638795523 -.0017204151 .004071928 .003875928 5 4 0 -113.1639619177 -.0000823654 .002128401 .001048673 6 5 0 -113.1639679030 -.0000059853 .000714889 .000180402 7 6 0 -113.1639683145 -.0000004114 .000092644 .000034097 8 7 0 -113.1639683259 -.0000000115 .000015208 .000009821 9 8 0 -113.1639683265 -.0000000006 .000002759 .000001342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.1639683265 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .07 TOTAL CPU TIME = .7 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 34.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .01 TOTAL CPU TIME = .7 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 34.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .06 TOTAL CPU TIME = .7 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 37.50% NSERCH= 1 ENERGY= -113.1639683 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 .4693679 2 O 8.0 .0000000 .0000000 -.4493570 3 H 1.0 .0151812 .0000000 -.0100055 4 H 1.0 -.0151812 .0000000 -.0100055 MAXIMUM GRADIENT = .4693679 RMS GRADIENT = .1877252 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS .0506388723 PREDICTED ENERGY CHANGE WAS -.0256113848 RATIO= -1.977 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .246787 TRIM/QA LAMBDA FOR NON-TS MODES = -1.69539328 TRIM/QA STEP HAS LENGTH = .150000 RADIUS OF STEP TAKEN= .15000 CURRENT TRUST RADIUS= .15000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.5885211036 O 8.0 .0000000000 .0000000000 .5754920336 H 1.0 .9289800600 .0000000000 -1.1868649021 H 1.0 -.9289800600 .0000000000 -1.1868649021 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.1640131 H 1 1.1049974 2 122.7850506 H 1 1.1049974 2 122.7850506 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.1640131 * 1.1049974 * 1.1049974 * 2 O 1.1640131 * .0000000 1.9922113 * 1.9922113 * 3 H 1.1049974 * 1.9922113 * .0000000 1.8579601 * 4 H 1.1049974 * 1.9922113 * 1.8579601 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .8 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 38.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 15043 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = .8 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 40.50% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.1999206248 -113.1999206248 .051662363 .043158513 2 1 0 -113.2162362129 -.0163155881 .026472644 .016228897 3 2 0 -113.2179098078 -.0016735949 .006480229 .005083332 4 3 0 -113.2180451866 -.0001353788 .002503639 .001141784 5 4 0 -113.2180556067 -.0000104201 .001142054 .000320646 6 5 0 -113.2180567210 -.0000011142 .000226670 .000083605 7 6 0 -113.2180568280 -.0000001071 .000070679 .000037544 8 7 0 -113.2180568431 -.0000000151 .000027311 .000014292 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2180568431 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = .9 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 43.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = .9 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 44.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .05 TOTAL CPU TIME = .9 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 37.60% NSERCH= 2 ENERGY= -113.2180568 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 .0938109 2 O 8.0 .0000000 .0000000 -.0854330 3 H 1.0 .0105203 .0000000 -.0041889 4 H 1.0 -.0105203 .0000000 -.0041889 MAXIMUM GRADIENT = .0938109 RMS GRADIENT = .0369185 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0540885166 PREDICTED ENERGY CHANGE WAS -.0678435840 RATIO= .797 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .058029 RADIUS OF STEP TAKEN= .05803 CURRENT TRUST RADIUS= .21213 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6066150286 O 8.0 .0000000000 .0000000000 .5840651142 H 1.0 .9132202689 .0000000000 -1.1821044799 H 1.0 -.9132202689 .0000000000 -1.1821044799 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.1906801 H 1 1.0794255 2 122.2181440 H 1 1.0794255 2 122.2181440 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.1906801 * 1.0794255 * 1.0794255 * 2 O 1.1906801 * .0000000 1.9882973 * 1.9882973 * 3 H 1.0794255 * 1.9882973 * .0000000 1.8264405 * 4 H 1.0794255 * 1.9882973 * 1.8264405 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.0 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 38.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 15013 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .03 TOTAL CPU TIME = 1.0 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 39.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.2200796033 -113.2200796033 .012329977 .011247172 2 1 0 -113.2211415896 -.0010619863 .006840881 .004551988 3 2 0 -113.2212684217 -.0001268322 .001549018 .001746493 4 3 0 -113.2212864437 -.0000180219 .000385727 .000158622 5 4 0 -113.2212867869 -.0000003432 .000199369 .000059432 6 5 0 -113.2212868218 -.0000000350 .000020982 .000010868 7 6 0 -113.2212868227 -.0000000009 .000005202 .000002404 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2212868227 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .06 TOTAL CPU TIME = 1.0 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 41.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.1 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 42.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.1 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 44.00% NSERCH= 3 ENERGY= -113.2212868 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 .0248400 2 O 8.0 .0000000 .0000000 -.0321685 3 H 1.0 -.0018451 .0000000 .0036642 4 H 1.0 .0018451 .0000000 .0036642 MAXIMUM GRADIENT = .0321685 RMS GRADIENT = .0118515 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0032299796 PREDICTED ENERGY CHANGE WAS -.0026468529 RATIO= 1.220 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .036003 RADIUS OF STEP TAKEN= .03600 CURRENT TRUST RADIUS= .08207 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6065453142 O 8.0 .0000000000 .0000000000 .5993658267 H 1.0 .9155362801 .0000000000 -1.1897896934 H 1.0 -.9155362801 .0000000000 -1.1897896934 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2059111 H 1 1.0855324 2 122.4992629 H 1 1.0855324 2 122.4992629 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2059111 * 1.0855324 * 1.0855324 * 2 O 1.2059111 * .0000000 2.0097970 * 2.0097970 * 3 H 1.0855324 * 2.0097970 * .0000000 1.8310726 * 4 H 1.0855324 * 2.0097970 * 1.8310726 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.1 ( .0 MIN) TOTAL WALL CLOCK TIME= 2.5 SECONDS, CPU UTILIZATION IS 44.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14991 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1.2 ( .0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 38.67% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.2215943241 -113.2215943241 .005040847 .004980550 2 1 0 -113.2217946573 -.0002003331 .001882771 .001512039 3 2 0 -113.2218104540 -.0000157967 .000874394 .000449374 4 3 0 -113.2218113301 -.0000008761 .000233387 .000212056 5 4 0 -113.2218115770 -.0000002469 .000058477 .000037056 6 5 0 -113.2218115867 -.0000000097 .000021934 .000011507 7 6 0 -113.2218115882 -.0000000015 .000011291 .000003225 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2218115882 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .04 TOTAL CPU TIME = 1.2 ( .0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 40.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.2 ( .0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 40.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.3 ( .0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 42.00% NSERCH= 4 ENERGY= -113.2218116 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 .0028527 2 O 8.0 .0000000 .0000000 -.0016055 3 H 1.0 .0014210 .0000000 -.0006236 4 H 1.0 -.0014210 .0000000 -.0006236 MAXIMUM GRADIENT = .0028527 RMS GRADIENT = .0011377 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0005247655 PREDICTED ENERGY CHANGE WAS -.0005247168 RATIO= 1.000 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .005623 RADIUS OF STEP TAKEN= .00562 CURRENT TRUST RADIUS= .07201 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6075313370 O 8.0 .0000000000 .0000000000 .5994627640 H 1.0 .9136025531 .0000000000 -1.1893451506 H 1.0 -.9136025531 .0000000000 -1.1893451506 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069941 H 1 1.0831329 2 122.4903990 H 1 1.0831329 2 122.4903990 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069941 * 1.0831329 * 1.0831329 * 2 O 1.2069941 * .0000000 2.0086073 * 2.0086073 * 3 H 1.0831329 * 2.0086073 * .0000000 1.8272051 * 4 H 1.0831329 * 2.0086073 * 1.8272051 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.3 ( .0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 42.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14991 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1.3 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 32.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.2218155066 -113.2218155066 .000777603 .000745849 2 1 0 -113.2218192351 -.0000037285 .000336404 .000273286 3 2 0 -113.2218197245 -.0000004894 .000081431 .000111978 4 3 0 -113.2218197928 -.0000000683 .000017779 .000009141 5 4 0 -113.2218197938 -.0000000010 .000006980 .000003296 6 5 0 -113.2218197939 -.0000000001 .000001296 .000000826 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2218197939 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .04 TOTAL CPU TIME = 1.3 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 33.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1.4 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 34.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.4 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 35.50% NSERCH= 5 ENERGY= -113.2218198 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 -.0003512 2 O 8.0 .0000000 .0000000 .0000547 3 H 1.0 .0000339 .0000000 .0001482 4 H 1.0 -.0000339 .0000000 .0001482 MAXIMUM GRADIENT = .0003512 RMS GRADIENT = .0001199 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000082058 PREDICTED ENERGY CHANGE WAS -.0000085214 RATIO= .963 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .000762 RADIUS OF STEP TAKEN= .00076 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6073267843 O 8.0 .0000000000 .0000000000 .5996269719 H 1.0 .9134890363 .0000000000 -1.1895295309 H 1.0 -.9134890363 .0000000000 -1.1895295309 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069538 H 1 1.0832462 2 122.5109760 H 1 1.0832462 2 122.5109760 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069538 * 1.0832462 * 1.0832462 * 2 O 1.2069538 * .0000000 2.0088662 * 2.0088662 * 3 H 1.0832462 * 2.0088662 * .0000000 1.8269781 * 4 H 1.0832462 * 2.0088662 * 1.8269781 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .00 TOTAL CPU TIME = 1.4 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 35.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14991 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .02 TOTAL CPU TIME = 1.4 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 36.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.2218199357 -113.2218199357 .000066963 .000057504 2 1 0 -113.2218199584 -.0000000227 .000034608 .000018929 3 2 0 -113.2218199609 -.0000000024 .000008303 .000010153 4 3 0 -113.2218199614 -.0000000005 .000002536 .000001392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2218199614 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .03 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 32.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 33.11% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .04 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 34.00% NSERCH= 6 ENERGY= -113.2218200 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 -.0001421 2 O 8.0 .0000000 .0000000 .0000419 3 H 1.0 .0000493 .0000000 .0000501 4 H 1.0 -.0000493 .0000000 .0000501 MAXIMUM GRADIENT = .0001421 RMS GRADIENT = .0000515 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000001675 PREDICTED ENERGY CHANGE WAS -.0000001183 RATIO= 1.416 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .000694 RADIUS OF STEP TAKEN= .00069 CURRENT TRUST RADIUS= .05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6071715572 O 8.0 .0000000000 .0000000000 .5997403123 H 1.0 .9133132142 .0000000000 -1.1896638146 H 1.0 -.9133132142 .0000000000 -1.1896638147 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069119 H 1 1.0832536 2 122.5288874 H 1 1.0832536 2 122.5288874 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069119 * 1.0832536 * 1.0832536 * 2 O 1.2069119 * .0000000 2.0090068 * 2.0090068 * 3 H 1.0832536 * 2.0090068 * .0000000 1.8266264 * 4 H 1.0832536 * 2.0090068 * 1.8266264 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.5 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 34.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 14991 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 35.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -113.2218199959 -113.2218199959 .000054495 .000043985 2 1 0 -113.2218200073 -.0000000114 .000026196 .000011272 3 2 0 -113.2218200082 -.0000000009 .000005868 .000008188 4 3 0 -113.2218200085 -.0000000003 .000002188 .000000937 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= .0 SECONDS ( .0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -113.2218200085 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = .03 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 35.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.6 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 36.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .06 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 37.33% NSERCH= 7 ENERGY= -113.2218200 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 -.0000019 2 O 8.0 .0000000 .0000000 .0000072 3 H 1.0 .0000078 .0000000 -.0000026 4 H 1.0 -.0000078 .0000000 -.0000026 MAXIMUM GRADIENT = .0000078 RMS GRADIENT = .0000040 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6071715572 O 8.0 .0000000000 .0000000000 .5997403123 H 1.0 .9133132142 .0000000000 -1.1896638146 H 1.0 -.9133132142 .0000000000 -1.1896638147 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069119 H 1 1.0832536 2 122.5288874 H 1 1.0832536 2 122.5288874 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069119 * 1.0832536 * 1.0832536 * 2 O 1.2069119 * .0000000 2.0090068 * 2.0090068 * 3 H 1.0832536 * 2.0090068 * .0000000 1.8266264 * 4 H 1.0832536 * 2.0090068 * 1.8266264 * .0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 31.4120961873 ELECTRONIC ENERGY = -144.6339161958 TOTAL ENERGY = -113.2218200085 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.4836 -11.2809 -1.4178 -.8698 -.6993 A A A A A 1 C 1 S -.000189 .986390 -.119709 -.171964 .000000 2 C 1 S -.000594 .093565 .132951 .200942 .000000 3 C 1 X .000000 .000000 .000000 .000000 .356539 4 C 1 Y .000000 .000000 .000000 .000000 .000000 5 C 1 Z -.002486 .001364 .154963 -.162384 .000000 6 C 1 S -.017840 -.045546 .130894 .495199 .000000 7 C 1 X .000000 .000000 .000000 .000000 .281814 8 C 1 Y .000000 .000000 .000000 .000000 .000000 9 C 1 Z -.013915 .008039 -.043168 -.132229 .000000 10 O 2 S -.983530 .000042 -.214274 .094991 .000000 11 O 2 S -.097988 .000656 .206407 -.092598 .000000 12 O 2 X .000000 .000000 .000000 .000000 .279243 13 O 2 Y .000000 .000000 .000000 .000000 .000000 14 O 2 Z .004499 .000613 -.129563 -.100032 .000000 15 O 2 S .047678 -.000563 .660778 -.361315 .000000 16 O 2 X .000000 .000000 .000000 .000000 .250705 17 O 2 Y .000000 .000000 .000000 .000000 .000000 18 O 2 Z -.013178 .004570 -.132258 -.079948 .000000 19 H 3 S .000765 -.001971 .026709 .173365 .168628 20 H 3 S -.000569 .013599 -.017662 .056622 .099620 21 H 4 S .000765 -.001971 .026709 .173365 -.168628 22 H 4 S -.000569 .013599 -.017662 .056622 -.099620 6 7 8 9 10 -.6369 -.5267 -.4329 .1475 .2788 A A A A A 1 C 1 S -.026788 .000000 .000000 .000000 .142486 2 C 1 S .059603 .000000 .000000 .000000 -.062946 3 C 1 X .000000 .000000 .186876 .000000 .000000 4 C 1 Y .000000 .293618 .000000 -.355216 .000000 5 C 1 Z .335209 .000000 .000000 .000000 .182794 6 C 1 S -.042353 .000000 .000000 .000000 -1.906740 7 C 1 X .000000 .000000 .025451 .000000 .000000 8 C 1 Y .000000 .314506 .000000 -.696983 .000000 9 C 1 Z .084679 .000000 .000000 .000000 .747702 10 O 2 S .087035 .000000 .000000 .000000 -.002852 11 O 2 S -.079060 .000000 .000000 .000000 .012400 12 O 2 X .000000 .000000 -.448979 .000000 .000000 13 O 2 Y .000000 .385002 .000000 .334578 .000000 14 O 2 Z -.418276 .000000 .000000 .000000 -.056050 15 O 2 S -.365157 .000000 .000000 .000000 -.048197 16 O 2 X .000000 .000000 -.534243 .000000 .000000 17 O 2 Y .000000 .434243 .000000 .576717 .000000 18 O 2 Z -.418879 .000000 .000000 .000000 -.085410 19 H 3 S -.080382 .000000 .186058 .000000 .044810 20 H 3 S -.087691 .000000 .278408 .000000 1.376396 21 H 4 S -.080382 .000000 -.186058 .000000 .044810 22 H 4 S -.087691 .000000 -.278408 .000000 1.376396 11 12 13 14 15 .3715 .4533 .9313 1.0033 1.0379 A A A A A 1 C 1 S .000000 -.072324 .000000 .000000 .080987 2 C 1 S .000000 -.031699 .000000 .000000 .101190 3 C 1 X .399140 .000000 .000000 .749322 .000000 4 C 1 Y .000000 .000000 -1.085490 .000000 .000000 5 C 1 Z .000000 .054939 .000000 .000000 -.793983 6 C 1 S .000000 1.125290 .000000 .000000 -.903343 7 C 1 X 1.466023 .000000 .000000 -1.914443 .000000 8 C 1 Y .000000 .000000 1.011839 .000000 .000000 9 C 1 Z .000000 1.694212 .000000 .000000 .842774 10 O 2 S .000000 .121888 .000000 .000000 -.051484 11 O 2 S .000000 -.024184 .000000 .000000 .091741 12 O 2 X -.139192 .000000 .000000 .234038 .000000 13 O 2 Y .000000 .000000 -.006505 .000000 .000000 14 O 2 Z .000000 .177773 .000000 .000000 -.238657 15 O 2 S .000000 -1.594026 .000000 .000000 .037658 16 O 2 X -.370136 .000000 .000000 .276410 .000000 17 O 2 Y .000000 .000000 -.116908 .000000 .000000 18 O 2 Z .000000 .735851 .000000 .000000 -.362472 19 H 3 S .016239 .004190 .000000 .481510 .613688 20 H 3 S -1.569306 .160259 .000000 .525064 -.000026 21 H 4 S -.016239 .004190 .000000 -.481510 .613688 22 H 4 S 1.569306 .160259 .000000 -.525064 -.000026 16 17 18 1.1673 1.2814 1.5789 A A A 1 C 1 S .005983 .000000 .061142 2 C 1 S .428642 .000000 -1.638911 3 C 1 X .000000 -.821300 .000000 4 C 1 Y .000000 .000000 .000000 5 C 1 Z .877741 .000000 .259532 6 C 1 S .021636 .000000 2.743853 7 C 1 X .000000 1.017536 .000000 8 C 1 Y .000000 .000000 .000000 9 C 1 Z -.373801 .000000 -.502478 10 O 2 S .033725 .000000 .006397 11 O 2 S -.013123 .000000 -.018343 12 O 2 X .000000 .119193 .000000 13 O 2 Y .000000 .000000 .000000 14 O 2 Z .192434 .000000 -.274841 15 O 2 S -.057072 .000000 -.280663 16 O 2 X .000000 -.139737 .000000 17 O 2 Y .000000 .000000 .000000 18 O 2 Z .345924 .000000 .272348 19 H 3 S .659765 .781607 .197988 20 H 3 S -.513514 -1.193950 -.990255 21 H 4 S .659765 -.781607 .197988 22 H 4 S -.513514 1.193950 -.990255 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -216.5720242790 TWO ELECTRON ENERGY = 71.9381080833 NUCLEAR REPULSION ENERGY = 31.4120961873 ------------------ TOTAL ENERGY = -113.2218200085 ELECTRON-ELECTRON POTENTIAL ENERGY = 71.9381080833 NUCLEUS-ELECTRON POTENTIAL ENERGY = -329.4931874915 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.4120961873 ------------------ TOTAL POTENTIAL ENERGY = -226.1429832209 TOTAL KINETIC ENERGY = 112.9211632125 VIRIAL RATIO (V/T) = 2.0026625372 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -72.6958116859 BARE H ENERGY= -216.5720242790 ELECTRONIC ENERGY = -144.6339179825 KINETIC ENERGY= 112.9211632125 N-N REPULSION= 31.4120961873 TOTAL ENERGY= -113.2218217952 SIGMA PART(1+2)= -135.6135908292 (K,V1,2)= 109.5734534380 -309.1581531088 63.9711088416 PI PART(1+2)= -9.0203271533 (K,V1,2)= 3.3477097744 -20.3350343827 7.9669974550 SIGMA SKELETON, ERROR= -104.2014946419 .0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .004979 1.996128 .381678 1.195680 .978425 2 1.994997 -.001381 1.627446 .327637 .566684 3 .000012 .002626 -.004562 .238341 .227446 4 .000012 .002626 -.004562 .238341 .227446 6 7 8 2.000000 2.000000 2.000000 1 .416923 .779254 .115648 2 1.441967 1.220746 1.303801 3 .070555 .000000 .290275 4 .070555 .000000 .290275 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98676 1.97749 2 C 1 S .42705 .44481 3 C 1 X .59734 .54401 4 C 1 Y .33333 .32544 5 C 1 Z .61364 .59150 6 C 1 S .82260 .59283 7 C 1 X .49673 .56045 8 C 1 Y .44592 .46486 9 C 1 Z .14534 .39466 10 O 2 S 1.98673 1.98184 11 O 2 S .43598 .58692 12 O 2 X .87771 .88498 13 O 2 Y .50056 .49059 14 O 2 Z .68543 .67343 15 O 2 S 1.52702 1.05218 16 O 2 X .99278 1.00962 17 O 2 Y .72019 .71910 18 O 2 Z .75551 .81197 19 H 3 S .49359 .48721 20 H 3 S .33110 .45945 21 H 4 S .49359 .48721 22 H 4 S .33110 .45945 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 4.7138882 2 .4872531 8.1009732 3 .3337873 -.0531644 .6177467 4 .3337873 -.0531644 -.0736764 .6177467 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.868716 .131284 5.896054 .103946 2 O 8.481898 -.481898 8.210635 -.210635 3 H .824693 .175307 .946655 .053345 4 H .824693 .175307 .946655 .053345 ------------------------------- 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 1.207 1.865 1 3 1.083 .862 1 4 1.083 .862 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.589 3.589 .000 2 O 1.939 1.939 .000 3 H .909 .909 .000 4 H .909 .909 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 -.005744 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 -2.658194 2.658194 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 34.60% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.2218200085 0.000000000E+00 0.000000000E+00-1.899769906E-06 0.000000000E+00 0.000000000E+00 7.156364722E-06 7.836439135E-06 0.000000000E+00-2.628285957E-06-7.836465083E-06 0.000000000E+00-2.628310226E-06 1.311778476E-10-1.270731258E-17-2.658193804E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .01 TOTAL CPU TIME = 1.7 ( .0 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 34.80% 400000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Aug 12 09:02:53 2005 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.400000 + 0.370000 = 1.770000 1: 0.010000 + 0.010000 = 0.020000 ---------------------------------------- ddikick.x: exited gracefully.