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/10/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 09:19:01 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=UHF 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-UHF-3-21G INPUT CARD>C1 1 INPUT CARD>C 0.0000000 0 0.0000000 0 0.0000000 0 0 0 0 INPUT CARD>O 1.2069120 1 0.0000000 0 0.0000000 0 1 0 0 INPUT CARD>H 1.0832532 1 122.52888 1 0.0000000 0 1 2 0 INPUT CARD>H 1.0832532 1 122.52888 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-UHF-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 1.2069120 H 1 1.0832532 2 122.5289 H 1 1.0832532 2 122.5289 3 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 13.030 IYY= 14.711 IZZ= 1.681 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 .0000000000 .0000000000 -1.1416445250 O 8.0 .0000000000 .0000000000 1.1390884463 H 1.0 1.7259112975 .0000000000 -2.2423947015 H 1.0 -1.7259112975 .0000000000 -2.2423947015 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069120 * 1.0832532 * 1.0832532 * 2 O 1.2069120 * .0000000 2.0090065 * 2.0090065 * 3 H 1.0832532 * 2.0090065 * .0000000 1.8266260 * 4 H 1.0832532 * 2.0090065 * 1.8266260 * .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 31.4120964251 $CONTRL OPTIONS --------------- SCFTYP=UHF 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 DIIS 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 = .07 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 14.00% ----------------------------- 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 -.6041323094 O 8.0 .0000000000 .0000000000 .6027796906 H 1.0 .9133129929 .0000000000 -1.1866242598 H 1.0 -.9133129929 .0000000000 -1.1866242598 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069120 H 1 1.0832532 2 122.5288800 H 1 1.0832532 2 122.5288800 3 180.0000000 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .01 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 16.00% ------------- 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. ALPHA 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 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA 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 = .02 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 20.00% ---------------------- 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 = 392 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1639 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 4310 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 6371 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 8822 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =11662 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 = .24 TOTAL CPU TIME = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 34.00% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 31.4120964251 MAXIT = 30 NPUNCH= 2 MULT= 1 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR UHF/ROHF STEP= 35857 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -112.9196462126 -112.9196462126 .578482465 .698769203 * * * INITIATING DIIS PROCEDURE * * * 2 1 -113.1987714890 -.2791252764 .081592914 .160061278 3 2 -113.2129065593 -.0141350702 .031384644 .089777052 4 3 -113.2215299992 -.0086234399 .011616807 .015735255 5 4 -113.2217996698 -.0002696706 .002069466 .002348007 6 5 -113.2218156333 -.0000159634 .000835276 .001132640 7 6 -113.2218193508 -.0000037175 .000556404 .000438876 8 7 -113.2218200050 -.0000006542 .000042586 .000029005 9 8 -113.2218200085 -.0000000035 .000004781 .000003896 10 9 -113.2218200085 .0000000000 .000000521 .000000488 ----------------- DENSITY CONVERGED ----------------- FINAL UHF ENERGY IS -113.2218200085 AFTER 10 ITERATIONS -------------------- SPIN SZ = .000 S-SQUARED = .000 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 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 -.171963 .000000 2 C 1 S .000594 .093565 .132951 .200943 .000000 3 C 1 X .000000 .000000 .000000 .000000 .356540 4 C 1 Y .000000 .000000 .000000 .000000 .000000 5 C 1 Z .002486 .001364 .154963 -.162385 .000000 6 C 1 S .017840 -.045546 .130894 .495199 .000000 7 C 1 X .000000 .000000 .000000 .000000 .281815 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 .279242 13 O 2 Y .000000 .000000 .000000 .000000 .000000 14 O 2 Z -.004499 .000613 -.129563 -.100031 .000000 15 O 2 S -.047678 -.000563 .660778 -.361314 .000000 16 O 2 X .000000 .000000 .000000 .000000 .250704 17 O 2 Y .000000 .000000 .000000 .000000 .000000 18 O 2 Z .013178 .004570 -.132258 -.079947 .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 -.186875 .000000 .000000 4 C 1 Y .000000 .293617 .000000 .355216 .000000 5 C 1 Z -.335209 .000000 .000000 .000000 -.182794 6 C 1 S .042351 .000000 .000000 .000000 1.906740 7 C 1 X .000000 .000000 -.025449 .000000 .000000 8 C 1 Y .000000 .314505 .000000 .696984 .000000 9 C 1 Z -.084680 .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 .385003 .000000 -.334577 .000000 14 O 2 Z .418276 .000000 .000000 .000000 .056049 15 O 2 S .365158 .000000 .000000 .000000 .048197 16 O 2 X .000000 .000000 .534244 .000000 .000000 17 O 2 Y .000000 .434244 .000000 -.576716 .000000 18 O 2 Z .418879 .000000 .000000 .000000 .085410 19 H 3 S .080382 .000000 -.186058 .000000 -.044810 20 H 3 S .087690 .000000 -.278409 .000000 -1.376396 21 H 4 S .080382 .000000 .186058 .000000 -.044810 22 H 4 S .087690 .000000 .278409 .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 -.101191 3 C 1 X .399140 .000000 .000000 -.749322 .000000 4 C 1 Y .000000 .000000 1.085490 .000000 .000000 5 C 1 Z .000000 .054938 .000000 .000000 .793982 6 C 1 S .000000 1.125290 .000000 .000000 .903345 7 C 1 X 1.466024 .000000 .000000 1.914444 .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 -.024183 .000000 .000000 -.091741 12 O 2 X -.139192 .000000 .000000 -.234038 .000000 13 O 2 Y .000000 .000000 .006504 .000000 .000000 14 O 2 Z .000000 .177773 .000000 .000000 .238657 15 O 2 S .000000 -1.594025 .000000 .000000 -.037659 16 O 2 X -.370137 .000000 .000000 -.276411 .000000 17 O 2 Y .000000 .000000 .116908 .000000 .000000 18 O 2 Z .000000 .735852 .000000 .000000 .362472 19 H 3 S .016240 .004190 .000000 -.481510 -.613689 20 H 3 S -1.569306 .160258 .000000 -.525065 .000026 21 H 4 S -.016240 .004190 .000000 .481510 -.613689 22 H 4 S 1.569306 .160258 .000000 .525065 .000026 16 17 18 19 20 1.1673 1.2814 1.5789 1.8671 1.9036 A A A A A 1 C 1 S .005983 .000000 .061142 .000000 .026281 2 C 1 S .428642 .000000 -1.638911 .000000 .551554 3 C 1 X .000000 -.821300 .000000 .000000 .000000 4 C 1 Y .000000 .000000 .000000 .004639 .000000 5 C 1 Z .877742 .000000 .259532 .000000 .147667 6 C 1 S .021636 .000000 2.743854 .000000 -.045393 7 C 1 X .000000 1.017537 .000000 .000000 .000000 8 C 1 Y .000000 .000000 .000000 -.297819 .000000 9 C 1 Z -.373802 .000000 -.502478 .000000 .211081 10 O 2 S .033725 .000000 .006397 .000000 .056392 11 O 2 S -.013123 .000000 -.018343 .000000 -.213839 12 O 2 X .000000 .119193 .000000 .000000 .000000 13 O 2 Y .000000 .000000 .000000 -1.048613 .000000 14 O 2 Z .192434 .000000 -.274840 .000000 -.973469 15 O 2 S -.057071 .000000 -.280664 .000000 -.142688 16 O 2 X .000000 -.139737 .000000 .000000 .000000 17 O 2 Y .000000 .000000 .000000 1.073472 .000000 18 O 2 Z .345924 .000000 .272348 .000000 1.276160 19 H 3 S .659764 .781607 .197989 .000000 -.078498 20 H 3 S -.513513 -1.193950 -.990256 .000000 .150803 21 H 4 S .659764 -.781607 .197989 .000000 -.078498 22 H 4 S -.513513 1.193950 -.990256 .000000 .150803 21 22 1.9809 3.3222 A A 1 C 1 S .000000 .002607 2 C 1 S .000000 -.106601 3 C 1 X .086510 .000000 4 C 1 Y .000000 .000000 5 C 1 Z .000000 -.273020 6 C 1 S .000000 -1.127339 7 C 1 X -1.047918 .000000 8 C 1 Y .000000 .000000 9 C 1 Z .000000 -.780643 10 O 2 S .000000 .063064 11 O 2 S .000000 -1.709157 12 O 2 X -1.010161 .000000 13 O 2 Y .000000 .000000 14 O 2 Z .000000 .255381 15 O 2 S .000000 2.529430 16 O 2 X 1.285639 .000000 17 O 2 Y .000000 .000000 18 O 2 Z .000000 -.948033 19 H 3 S .237838 .071485 20 H 3 S .362033 -.022080 21 H 4 S -.237838 .071485 22 H 4 S -.362033 -.022080 ----- BETA SET ----- ------------ EIGENVECTORS ------------ 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 -.171963 .000000 2 C 1 S .000594 .093565 .132951 .200943 .000000 3 C 1 X .000000 .000000 .000000 .000000 .356540 4 C 1 Y .000000 .000000 .000000 .000000 .000000 5 C 1 Z .002486 .001364 .154963 -.162385 .000000 6 C 1 S .017840 -.045546 .130894 .495199 .000000 7 C 1 X .000000 .000000 .000000 .000000 .281815 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 .279242 13 O 2 Y .000000 .000000 .000000 .000000 .000000 14 O 2 Z -.004499 .000613 -.129563 -.100031 .000000 15 O 2 S -.047678 -.000563 .660778 -.361314 .000000 16 O 2 X .000000 .000000 .000000 .000000 .250704 17 O 2 Y .000000 .000000 .000000 .000000 .000000 18 O 2 Z .013178 .004570 -.132258 -.079947 .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 -.186875 .000000 .000000 4 C 1 Y .000000 .293617 .000000 .355216 .000000 5 C 1 Z -.335209 .000000 .000000 .000000 -.182794 6 C 1 S .042351 .000000 .000000 .000000 1.906740 7 C 1 X .000000 .000000 -.025449 .000000 .000000 8 C 1 Y .000000 .314505 .000000 .696984 .000000 9 C 1 Z -.084680 .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 .385003 .000000 -.334577 .000000 14 O 2 Z .418276 .000000 .000000 .000000 .056049 15 O 2 S .365158 .000000 .000000 .000000 .048197 16 O 2 X .000000 .000000 .534244 .000000 .000000 17 O 2 Y .000000 .434244 .000000 -.576716 .000000 18 O 2 Z .418879 .000000 .000000 .000000 .085410 19 H 3 S .080382 .000000 -.186058 .000000 -.044810 20 H 3 S .087690 .000000 -.278409 .000000 -1.376396 21 H 4 S .080382 .000000 .186058 .000000 -.044810 22 H 4 S .087690 .000000 .278409 .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 -.101191 3 C 1 X .399140 .000000 .000000 -.749322 .000000 4 C 1 Y .000000 .000000 1.085490 .000000 .000000 5 C 1 Z .000000 .054938 .000000 .000000 .793982 6 C 1 S .000000 1.125290 .000000 .000000 .903345 7 C 1 X 1.466024 .000000 .000000 1.914444 .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 -.024183 .000000 .000000 -.091741 12 O 2 X -.139192 .000000 .000000 -.234038 .000000 13 O 2 Y .000000 .000000 .006504 .000000 .000000 14 O 2 Z .000000 .177773 .000000 .000000 .238657 15 O 2 S .000000 -1.594025 .000000 .000000 -.037659 16 O 2 X -.370137 .000000 .000000 -.276411 .000000 17 O 2 Y .000000 .000000 .116908 .000000 .000000 18 O 2 Z .000000 .735852 .000000 .000000 .362472 19 H 3 S .016240 .004190 .000000 -.481510 -.613689 20 H 3 S -1.569306 .160258 .000000 -.525065 .000026 21 H 4 S -.016240 .004190 .000000 .481510 -.613689 22 H 4 S 1.569306 .160258 .000000 .525065 .000026 16 17 18 19 20 1.1673 1.2814 1.5789 1.8671 1.9036 A A A A A 1 C 1 S .005983 .000000 .061142 .000000 .026281 2 C 1 S .428642 .000000 -1.638911 .000000 .551554 3 C 1 X .000000 -.821300 .000000 .000000 .000000 4 C 1 Y .000000 .000000 .000000 .004639 .000000 5 C 1 Z .877742 .000000 .259532 .000000 .147667 6 C 1 S .021636 .000000 2.743854 .000000 -.045393 7 C 1 X .000000 1.017537 .000000 .000000 .000000 8 C 1 Y .000000 .000000 .000000 -.297819 .000000 9 C 1 Z -.373802 .000000 -.502478 .000000 .211081 10 O 2 S .033725 .000000 .006397 .000000 .056392 11 O 2 S -.013123 .000000 -.018343 .000000 -.213839 12 O 2 X .000000 .119193 .000000 .000000 .000000 13 O 2 Y .000000 .000000 .000000 -1.048613 .000000 14 O 2 Z .192434 .000000 -.274840 .000000 -.973469 15 O 2 S -.057071 .000000 -.280664 .000000 -.142688 16 O 2 X .000000 -.139737 .000000 .000000 .000000 17 O 2 Y .000000 .000000 .000000 1.073472 .000000 18 O 2 Z .345924 .000000 .272348 .000000 1.276160 19 H 3 S .659764 .781607 .197989 .000000 -.078498 20 H 3 S -.513513 -1.193950 -.990256 .000000 .150803 21 H 4 S .659764 -.781607 .197989 .000000 -.078498 22 H 4 S -.513513 1.193950 -.990256 .000000 .150803 21 22 1.9809 3.3222 A A 1 C 1 S .000000 .002607 2 C 1 S .000000 -.106601 3 C 1 X .086510 .000000 4 C 1 Y .000000 .000000 5 C 1 Z .000000 -.273020 6 C 1 S .000000 -1.127339 7 C 1 X -1.047918 .000000 8 C 1 Y .000000 .000000 9 C 1 Z .000000 -.780643 10 O 2 S .000000 .063064 11 O 2 S .000000 -1.709157 12 O 2 X -1.010161 .000000 13 O 2 Y .000000 .000000 14 O 2 Z .000000 .255381 15 O 2 S .000000 2.529430 16 O 2 X 1.285639 .000000 17 O 2 Y .000000 .000000 18 O 2 Z .000000 -.948033 19 H 3 S .237838 .071485 20 H 3 S .362033 -.022080 21 H 4 S -.237838 .071485 22 H 4 S -.362033 -.022080 ...... END OF UHF CALCULATION ...... STEP CPU TIME = .15 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 32.67% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -216.5720272963 TWO ELECTRON ENERGY = 71.9381108628 NUCLEAR REPULSION ENERGY = 31.4120964251 ------------------ TOTAL ENERGY = -113.2218200085 ELECTRON-ELECTRON POTENTIAL ENERGY = 71.9381108628 NUCLEUS-ELECTRON POTENTIAL ENERGY = -329.4931921159 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.4120964251 ------------------ TOTAL POTENTIAL ENERGY = -226.1429848280 TOTAL KINETIC ENERGY = 112.9211648195 VIRIAL RATIO (V/T) = 2.0026625229 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -72.6958070717 BARE H ENERGY= -216.5720272963 ELECTRONIC ENERGY = -144.6339171840 KINETIC ENERGY= 112.9211648195 N-N REPULSION= 31.4120964251 TOTAL ENERGY= -113.2218207589 SIGMA PART(1+2)= -135.6135856768 (K,V1,2)= 109.5734484970 -309.1581426594 63.9711084856 PI PART(1+2)= -9.0203315072 (K,V1,2)= 3.3477163225 -20.3350494565 7.9670016268 SIGMA SKELETON, ERROR= -104.2014892517 .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 ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 .002489 .998064 .190840 .597841 .489214 2 .997499 -.000690 .813722 .163818 .283340 3 .000006 .001313 -.002281 .119171 .113723 4 .000006 .001313 -.002281 .119171 .113723 6 7 8 1.000000 1.000000 1.000000 1 .208462 .389625 .057823 2 .720984 .610375 .651902 3 .035277 .000000 .145137 4 .035277 .000000 .145137 MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 .002489 .998064 .190840 .597841 .489214 2 .997499 -.000690 .813722 .163818 .283340 3 .000006 .001313 -.002281 .119171 .113723 4 .000006 .001313 -.002281 .119171 .113723 6 7 8 1.000000 1.000000 1.000000 1 .208462 .389625 .057823 2 .720984 .610375 .651902 3 .035277 .000000 .145137 4 .035277 .000000 .145137 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C .000000 .000000 2 O .000000 .000000 3 H .000000 .000000 4 H .000000 .000000 ********* ALL ELECTRONS ******** ----- 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 .61365 .59151 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 .87770 .88498 13 O 2 Y .50056 .49059 14 O 2 Z .68543 .67342 15 O 2 S 1.52702 1.05218 16 O 2 X .99278 1.00962 17 O 2 Y .72019 .71911 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 4.7138869 2 .4872539 8.1009743 3 .3337866 -.0531645 .6177482 4 .3337866 -.0531645 -.0736769 .6177482 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.868714 .131286 5.896051 .103949 2 O 8.481899 -.481899 8.210637 -.210637 3 H .824693 .175307 .946656 .053344 4 H .824693 .175307 .946656 .053344 ------------------------------- 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 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 .0000000 46.98934 46.98934 2 O 8.0 .0000000 116.90747 116.90747 3 H 1.0 .0000000 .19207 .19207 4 H 1.0 .0000000 .19207 .19207 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .000000 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 -2.658206 2.658206 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .05 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 36.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .01 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 36.67% ---------------------- 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 = .05 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 40.00% NSERCH= 0 ENERGY= -113.2218200 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 .0000000 .0000000 -.0000023 2 O 8.0 .0000000 .0000000 .0000073 3 H 1.0 .0000077 .0000000 -.0000025 4 H 1.0 -.0000077 .0000000 -.0000025 MAXIMUM GRADIENT = .0000077 RMS GRADIENT = .0000040 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 .0000000000 .0000000000 -.6041323094 O 8.0 .0000000000 .0000000000 .6027796906 H 1.0 .9133129929 .0000000000 -1.1866242598 H 1.0 -.9133129929 .0000000000 -1.1866242598 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C O 1 1.2069120 H 1 1.0832532 2 122.5288800 H 1 1.0832532 2 122.5288800 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C O H H 1 C .0000000 1.2069120 * 1.0832532 * 1.0832532 * 2 O 1.2069120 * .0000000 2.0090065 * 2.0090065 * 3 H 1.0832532 * 2.0090065 * .0000000 1.8266260 * 4 H 1.0832532 * 2.0090065 * 1.8266260 * .0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 31.4120964251 ELECTRONIC ENERGY = -144.6339164336 TOTAL ENERGY = -113.2218200085 SPIN SZ = .000 S-SQUARED = .000 THE INITIAL GEOMETRY IS ALREADY CONVERGED, SO ORBITALS/PROPERTY OUTPUT IS ALREADY PRINTED ABOVE $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -113.2218200085 0.000000000E+00 0.000000000E+00-2.328172203E-06 0.000000000E+00 0.000000000E+00 7.263560548E-06 7.679721719E-06 0.000000000E+00-2.467695185E-06-7.679721717E-06 0.000000000E+00-2.467695185E-06 4.581475036E-14-2.784899816E-17-2.658205955E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .02 TOTAL CPU TIME = .6 ( .0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 41.33% 400000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Aug 12 09:19:03 2005 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.460000 + 0.190000 = 0.650000 1: 0.020000 + 0.000000 = 0.020000 ---------------------------------------- ddikick.x: exited gracefully.