Linux Setting environment to Bamako ----- GAMESS execution script ----- This job is running on host lome.ks.uiuc.edu under operating system Linux at Thu Dec 17 17:25:38 CST 2009 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda3 62222464 6632884 52428792 12% / johanstr h2o Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/saam/local/gamess64/gamess.01.x h2o ****************************************************** * GAMESS VERSION = 24 MAR 2007 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, 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, GRANT MERRILL, TAKESHI NAGATA, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, 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, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI 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, 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: FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Thu Dec 17 17:25:38 2009 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=ENERGY SCFTYP=RHF INPUT CARD> COORD=UNIQUE INPUT CARD> ICHARG=0 MULT=1 $END INPUT CARD> $SYSTEM MWORDS=1000 $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=1 NFFUNC=1 $END INPUT CARD> $DATA INPUT CARD>ammonia inversion INPUT CARD>C1 INPUT CARD> O 8 0.005 0.008 0.000 INPUT CARD> H 1 0.945 0.034 0.000 INPUT CARD> H 1 -0.276 0.905 0.000 INPUT CARD> $END INPUT CARD> $ZMAT INPUT CARD> DLC=.true. AUTO=.true. INPUT CARD> $END INPUT CARD> $GUESS GUESS=HUCKEL $END 1000000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPN311 NDFUNC= 1 NFFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- ammonia inversion THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0094486299 0.0151178079 0.0000000000 H 1.0 1.7857910584 0.0642506836 0.0000000000 H 1.0 -0.5215643726 1.7102020189 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9403595 * 0.9399840 * 2 H 0.9403595 * 0.0000000 1.4998273 * 3 H 0.9399840 * 1.4998273 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) O 1 S 1 8588.5000000 0.001895150083 1 S 2 1297.2300000 0.014385900631 1 S 3 299.2960000 0.070732003103 1 S 4 87.3771000 0.240001010530 1 S 5 25.6789000 0.594797026097 1 S 6 3.7400400 0.280802012320 2 L 7 42.1175000 0.113889012440 0.036511397380 2 L 8 9.6283700 0.920811100576 0.237152982984 2 L 9 2.8533200 -0.003274470358 0.819701941186 3 L 10 0.9056610 1.000000000000 1.000000000000 4 L 11 0.2556110 1.000000000000 1.000000000000 5 D 12 1.2920000 1.000000000000 6 F 13 1.4000000 1.000000000000 H 7 S 14 33.8650000 0.025493814541 7 S 15 5.0947900 0.190373108582 7 S 16 1.1587900 0.852161486043 8 S 17 0.3258400 1.000000000000 9 S 18 0.1027410 1.000000000000 10 P 19 0.7500000 1.000000000000 H 11 S 20 33.8650000 0.025493814541 11 S 21 5.0947900 0.190373108582 11 S 22 1.1587900 0.852161486043 12 S 23 0.3258400 1.000000000000 13 S 24 0.1027410 1.000000000000 14 P 25 0.7500000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 41 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.3584524623 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY 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= 1000000000 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= 1000000000 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 41 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 41 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 25.00% ------------- 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 14707 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 99205 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 = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC =13331 II,JST,KST,LST = 8 1 1 1 NREC = 2 INTLOC = 5582 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13653 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 7610 II,JST,KST,LST = 11 1 1 1 NREC = 5 INTLOC = 8081 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 5867 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 4862 II,JST,KST,LST = 14 1 1 1 NREC = 8 INTLOC = 5147 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 160091 11 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 60.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.3584524623 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 180 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 43061 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7712512299 -75.7712512299 0.185987929 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0345260047 -0.2632747748 0.064861958 0.039618187 3 2 0 -76.0470040292 -0.0124780244 0.037945169 0.012654454 4 3 0 -76.0481497287 -0.0011456995 0.005990236 0.004237546 5 4 0 -76.0482383315 -0.0000886028 0.001314796 0.001069577 6 5 0 -76.0482463531 -0.0000080216 0.000299387 0.000308495 7 6 0 -76.0482471008 -0.0000007478 0.000115991 0.000055741 8 7 0 -76.0482471232 -0.0000000224 0.000014602 0.000011051 9 8 0 -76.0482471242 -0.0000000010 0.000008010 0.000004205 10 9 0 -76.0482471243 -0.0000000001 0.000001111 0.000000750 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0482471243 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5407 -1.3492 -0.7177 -0.5722 -0.5019 A A A A A 1 O 1 S 0.551447 -0.113367 -0.000025 -0.038090 0.000000 2 O 1 S 0.471413 -0.188540 -0.000044 -0.066283 0.000000 3 O 1 X 0.001963 0.022625 0.187597 -0.149920 0.000000 4 O 1 Y 0.002751 0.031778 -0.133972 -0.210003 0.000000 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.294073 6 O 1 S 0.006250 0.535312 0.000131 0.200183 0.000000 7 O 1 X -0.003994 0.034355 0.273244 -0.215210 0.000000 8 O 1 Y -0.005597 0.048241 -0.195131 -0.301449 0.000000 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.426885 10 O 1 S 0.000053 0.378168 0.000237 0.330425 0.000000 11 O 1 X 0.000232 0.013985 0.173989 -0.200101 0.000000 12 O 1 Y 0.000326 0.019625 -0.124249 -0.280299 0.000000 13 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.466901 14 O 1 XX -0.000515 0.007416 0.024808 -0.007750 0.000000 15 O 1 YY -0.000490 0.006169 -0.024819 -0.014286 0.000000 16 O 1 ZZ -0.000344 -0.007236 0.000008 0.010121 0.000000 17 O 1 XY 0.000040 -0.002133 0.009855 -0.010982 0.000000 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.010087 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.014144 20 O 1 XXX 0.002090 0.006275 0.009281 -0.006676 0.000000 21 O 1 YYY 0.002857 0.005142 -0.006336 -0.007258 0.000000 22 O 1 ZZZ 0.000000 0.000000 0.000000 0.000000 0.000746 23 O 1 XXY 0.001243 0.000539 -0.003495 -0.002239 0.000000 24 O 1 XXZ 0.000000 0.000000 0.000000 0.000000 0.006569 25 O 1 YYX 0.000818 -0.003119 0.004353 0.000403 0.000000 26 O 1 YYZ 0.000000 0.000000 0.000000 0.000000 0.005612 27 O 1 ZZX 0.000878 -0.000753 -0.001379 0.000615 0.000000 28 O 1 ZZY 0.001230 -0.001059 0.000987 0.000865 0.000000 29 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 -0.001609 30 H 2 S 0.000188 0.094886 0.150448 -0.086116 0.000000 31 H 2 S 0.000061 0.077005 0.210455 -0.140526 0.000000 32 H 2 S 0.000008 -0.002582 0.053905 -0.028207 0.000000 33 H 2 X -0.000088 -0.024592 -0.028278 0.014820 0.000000 34 H 2 Y 0.000031 0.002314 -0.009085 -0.024920 0.000000 35 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.029906 36 H 3 S 0.000188 0.094987 -0.150506 -0.086040 0.000000 37 H 3 S 0.000061 0.077053 -0.210493 -0.140384 0.000000 38 H 3 S 0.000008 -0.002592 -0.053874 -0.028105 0.000000 39 H 3 X 0.000058 0.010186 -0.000605 -0.028392 0.000000 40 H 3 Y -0.000073 -0.022507 0.029676 0.005882 0.000000 41 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.029920 6 7 8 9 10 0.1512 0.2186 0.5783 0.6194 0.9938 A A A A A 1 O 1 S -0.033557 0.000013 0.000091 0.033391 -0.013438 2 O 1 S -0.063647 0.000026 0.000156 0.057026 -0.017739 3 O 1 X 0.043052 0.096283 -0.100024 -0.058041 -0.148260 4 O 1 Y 0.060199 -0.068705 0.071006 -0.081876 -0.207817 5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 S 0.120485 -0.000030 -0.000372 -0.128162 0.041963 7 O 1 X 0.058730 0.109472 -0.143375 -0.092721 -0.372475 8 O 1 Y 0.082120 -0.078106 0.101755 -0.130792 -0.522025 9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 1 S 0.899737 -0.000481 -0.002897 -1.519548 0.918022 11 O 1 X 0.120492 0.404764 -0.963886 -0.635688 0.905489 12 O 1 Y 0.168365 -0.288768 0.684745 -0.897831 1.269011 13 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XX -0.021168 0.004998 0.010166 -0.001862 0.034132 15 O 1 YY -0.019925 -0.004977 -0.010175 -0.008738 0.025315 16 O 1 ZZ -0.028015 0.000021 -0.000021 -0.003353 0.004051 17 O 1 XY 0.002069 0.001988 0.003993 -0.011569 -0.014838 18 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 1 XXX 0.008548 -0.000968 -0.006775 -0.020201 -0.008508 21 O 1 YYY 0.007283 0.000749 0.002037 -0.018894 -0.029744 22 O 1 ZZZ 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 1 XXY 0.000988 0.000171 0.007098 -0.003916 -0.021883 24 O 1 XXZ 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 1 YYX -0.003809 -0.000375 -0.004825 0.006304 -0.032691 26 O 1 YYZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 O 1 ZZX -0.000638 -0.005462 0.001996 -0.000731 -0.019252 28 O 1 ZZY -0.000889 0.003897 -0.001424 -0.001028 -0.026957 29 O 1 XYZ 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 2 S -0.036263 -0.024118 0.079723 0.065435 -0.036957 31 H 2 S 0.065141 0.129326 1.498301 1.862026 -0.576154 32 H 2 S -0.852367 -1.579119 -0.720832 -0.596939 -0.110565 33 H 2 X -0.005147 -0.011005 -0.021643 -0.067240 0.195544 34 H 2 Y 0.006002 -0.001022 0.015624 -0.015027 -0.007500 35 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 3 S -0.036206 0.024095 -0.079306 0.065836 -0.037037 37 H 3 S 0.065154 -0.129525 -1.489156 1.871519 -0.576041 38 H 3 S -0.851528 1.579922 0.717138 -0.600277 -0.110890 39 H 3 X 0.007357 -0.002614 -0.021805 0.007831 -0.070784 40 H 3 Y -0.002903 0.010752 0.015158 -0.068701 0.182424 41 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 1.0003 1.1101 1.2341 1.4968 1.5100 A A A A A 1 O 1 S 0.000000 0.000010 0.093621 0.021458 0.000000 2 O 1 S 0.000000 0.000009 0.126936 0.029984 0.000000 3 O 1 X 0.000000 -0.211263 -0.003136 0.016762 0.000000 4 O 1 Y 0.000000 0.150737 -0.004449 0.023448 0.000000 5 O 1 Z -0.270419 0.000000 0.000000 0.000000 0.000053 6 O 1 S 0.000000 -0.000259 -1.286113 -0.380820 0.000000 7 O 1 X 0.000000 -0.506016 0.018482 0.022616 0.000000 8 O 1 Y 0.000000 0.361013 0.025939 0.031702 0.000000 9 O 1 Z -0.697953 0.000000 0.000000 0.000000 0.000169 10 O 1 S 0.000000 0.000723 3.427375 1.757688 0.000000 11 O 1 X 0.000000 1.468152 0.405442 0.686611 0.000000 12 O 1 Y 0.000000 -1.046980 0.568983 0.963010 0.000000 13 O 1 Z 1.153906 0.000000 0.000000 0.000000 -0.000220 14 O 1 XX 0.000000 0.026854 -0.166064 -0.012162 0.000000 15 O 1 YY 0.000000 -0.026928 -0.165173 -0.085067 0.000000 16 O 1 ZZ 0.000000 -0.000041 -0.209939 -0.028940 0.000000 17 O 1 XY 0.000000 0.010675 0.001309 -0.122556 0.000000 18 O 1 XZ -0.004886 0.000000 0.000000 0.000000 0.097192 19 O 1 YZ -0.006855 0.000000 0.000000 0.000000 -0.069284 20 O 1 XXX 0.000000 -0.029445 0.067864 0.026731 0.000000 21 O 1 YYY 0.000000 0.017710 0.061526 0.033686 0.000000 22 O 1 ZZZ -0.081052 0.000000 0.000000 0.000000 0.000029 23 O 1 XXY 0.000000 0.015460 0.011336 0.013160 0.000000 24 O 1 XXZ 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-1.797139 -2.523960 28 O 1 ZZY -0.204603 -0.016887 0.000000 -2.521295 1.799033 29 O 1 XYZ 0.000000 0.000000 -0.003420 0.000000 0.000000 30 H 2 S 0.449828 0.501495 0.000000 -0.046326 -0.036254 31 H 2 S 0.049960 0.340330 0.000000 0.018734 -0.032760 32 H 2 S 0.033417 -0.048804 0.000000 0.040013 0.203571 33 H 2 X -0.445127 -0.592857 0.000000 0.014616 0.016667 34 H 2 Y 0.081888 -0.005161 0.000000 -0.014504 0.010070 35 H 2 Z 0.000000 0.000000 -0.024091 0.000000 0.000000 36 H 3 S -0.738665 0.503540 0.000000 -0.046284 0.036073 37 H 3 S 0.043796 0.340972 0.000000 0.018717 0.032724 38 H 3 S -0.147423 -0.048724 0.000000 0.040284 -0.203603 39 H 3 X -0.228912 0.188449 0.000000 -0.018450 -0.004192 40 H 3 Y 0.439099 -0.563775 0.000000 0.008996 -0.018865 41 H 3 Z 0.000000 0.000000 -0.024117 0.000000 0.000000 41 56.9790 A 1 O 1 S -2.321916 2 O 1 S 2.706885 3 O 1 X -0.014726 4 O 1 Y -0.020626 5 O 1 Z 0.000000 6 O 1 S -1.103320 7 O 1 X 0.053940 8 O 1 Y 0.075603 9 O 1 Z 0.000000 10 O 1 S -0.168068 11 O 1 X 0.004854 12 O 1 Y 0.006834 13 O 1 Z 0.000000 14 O 1 XX 0.583412 15 O 1 YY 0.574067 16 O 1 ZZ 0.523621 17 O 1 XY -0.015856 18 O 1 XZ 0.000000 19 O 1 YZ 0.000000 20 O 1 XXX 0.021598 21 O 1 YYY 0.013563 22 O 1 ZZZ 0.000000 23 O 1 XXY -0.002041 24 O 1 XXZ 0.000000 25 O 1 YYX -0.017620 26 O 1 YYZ 0.000000 27 O 1 ZZX -0.005334 28 O 1 ZZY -0.007439 29 O 1 XYZ 0.000000 30 H 2 S -0.041658 31 H 2 S -0.064242 32 H 2 S 0.040009 33 H 2 X 0.095837 34 H 2 Y 0.001674 35 H 2 Z 0.000000 36 H 3 S -0.041799 37 H 3 S -0.064373 38 H 3 S 0.040057 39 H 3 X -0.029629 40 H 3 Y 0.091312 41 H 3 Z 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 70.37% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.4498712315 TWO ELECTRON ENERGY = 38.0431716448 NUCLEAR REPULSION ENERGY = 9.3584524623 ------------------ TOTAL ENERGY = -76.0482471243 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.0431716448 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.5724257802 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.3584524623 ------------------ TOTAL POTENTIAL ENERGY = -152.1708016731 TOTAL KINETIC ENERGY = 76.1225545487 VIRIAL RATIO (V/T) = 1.9990238448 --------------------------------------- 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 1.999927 1.620841 1.220871 1.734419 1.957152 2 0.000036 0.189447 0.389576 0.132935 0.021411 3 0.000036 0.189713 0.389554 0.132646 0.021437 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.08346 1.03174 2 O 1 S 0.91190 0.93149 3 O 1 X 0.27399 0.25775 4 O 1 Y 0.29324 0.27699 5 O 1 Z 0.38574 0.37195 6 O 1 S 0.97837 0.53347 7 O 1 X 0.60638 0.34942 8 O 1 Y 0.63634 0.36980 9 O 1 Z 0.78856 0.45075 10 O 1 S 0.80291 0.43280 11 O 1 X 0.43231 0.41482 12 O 1 Y 0.50139 0.46052 13 O 1 Z 0.76630 0.58022 14 O 1 XX 0.01198 0.19148 15 O 1 YY 0.00821 0.18942 16 O 1 ZZ -0.00499 0.18400 17 O 1 XY 0.00118 0.00160 18 O 1 XZ 0.00033 0.00012 19 O 1 YZ 0.00065 0.00023 20 O 1 XXX 0.01881 0.22883 21 O 1 YYY 0.01604 0.23633 22 O 1 ZZZ 0.00116 0.26108 23 O 1 XXY 0.00429 0.09711 24 O 1 XXZ 0.00777 0.11955 25 O 1 YYX 0.00341 0.09020 26 O 1 YYZ 0.00662 0.11940 27 O 1 ZZX -0.00163 0.08405 28 O 1 ZZY -0.00153 0.09043 29 O 1 XYZ 0.00002 0.00000 30 H 2 S 0.27028 0.25397 31 H 2 S 0.37006 0.32157 32 H 2 S 0.02593 0.10712 33 H 2 X 0.02951 0.06157 34 H 2 Y 0.01622 0.03039 35 H 2 Z 0.02141 0.04832 36 H 3 S 0.27044 0.25181 37 H 3 S 0.36994 0.32134 38 H 3 S 0.02583 0.10711 39 H 3 X 0.01760 0.03028 40 H 3 Y 0.02813 0.06256 41 H 3 Z 0.02144 0.04838 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8807511 2 0.3261995 0.4392866 3 0.3262594 -0.0320821 0.4392086 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.533210 -0.533210 8.355567 -0.355567 2 H 0.733404 0.266596 0.822942 0.177058 3 H 0.733386 0.266614 0.821491 0.178509 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.940 0.950 1 3 0.940 0.950 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.900 1.900 0.000 2 H 0.958 0.958 0.000 3 H 0.958 0.958 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.079134 0.112720 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.243063 1.741552 0.000000 2.139675 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 71.43% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Dec 17 17:25:39 2009 DDI: 263016 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.150977 + 0.055991 = 0.206968 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Thu Dec 17 17:25:42 CST 2009 Files used on the master node lome.ks.uiuc.edu were: -rw-r--r-- 1 johanstr tbres 28559 Dec 17 17:25 /tmp/gamess/h2o.dat -rw-r--r-- 1 johanstr tbres 372 Dec 17 17:25 /tmp/gamess/h2o.F05 -rw-r--r-- 1 johanstr tbres 1980176 Dec 17 17:25 /tmp/gamess/h2o.F08 -rw-r--r-- 1 johanstr tbres 890328 Dec 17 17:25 /tmp/gamess/h2o.F10 0.184u 0.215s 0:03.97 9.8% 0+0k 0+0io 0pf+0w