----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:46 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192661508 480337292 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam13.inp to your run's scratch directory... cp tests/standard/exam13.inp /mnt/disk2/nikita/scr/exam13.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam13 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam13 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:27:46 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 13. INPUT CARD>! This run duplicates the POLYATOM calculation of INPUT CARD>! D.Neumann + J.W.Moskowitz, J.Chem.Phys. 49,2056(1968) INPUT CARD>! SCF convergence is a bit better today, so some of the INPUT CARD>! results are not precisely the same. INPUT CARD>! INPUT CARD>! V(NE) = -199.1343308944 INPUT CARD>! V(EE) = 37.8955191906 T = 75.9557605127 INPUT CARD>! V(NN) = 9.2390200836 E(TOT)= -76.0440311075 INPUT CARD>! Mulliken charge(O)=-0.647398 Bond Order=0.905 INPUT CARD>! Density: O=286.491825 H=0.404989 INPUT CARD>! Moments: DZ= 2.093292 INPUT CARD>! QXX=-2.388660 QYY= 2.495390 QZZ=-0.106730 INPUT CARD>! OXXZ=-0.890363 OYYZ= 2.186855 OZZZ=-1.296492 INPUT CARD>! The XXYY component of the Cumulative Atomic INPUT CARD>! Multipole Moments is -4.123862, for oxygen. INPUT CARD>! Electric field/gradient: H(YZ)=+/-0.365168 INPUT CARD>! O(Z)=-0.060033 H(Y)=+/-0.006572 H(Z)=0.001233 INPUT CARD>! O(XX)=1.904862 O(YY)=-1.735887 O(ZZ)=-0.168975 INPUT CARD>! H(XX)=0.301208 H(YY)=-0.258153 H(ZZ)=-0.043055 INPUT CARD>! Potential: V(O)=-22.330374 V(H)=-1.006648 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=BOHR ISPHER=1 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $ELMOM IEMOM=3 IAMM=4 CUM=.TRUE. $END INPUT CARD> $ELFLDG IEFLD=2 $END INPUT CARD> $ELPOT IEPOT=1 $END INPUT CARD> $ELDENS IEDEN=1 $END INPUT CARD> $DATA INPUT CARD>Water...properties test...(10,5,2/4,1)/[5,3,2/2,1] basis INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>Oxygen 8.0 INPUT CARD> S 2 INPUT CARD> 1 31.3166 0.243991 INPUT CARD> 2 76.232 0.152763 INPUT CARD> S 3 INPUT CARD> 1 290.785 0.904785 INPUT CARD> 2 1424.0643 0.121603 INPUT CARD> 3 4643.4485 0.029225 INPUT CARD> S 2 INPUT CARD> 1 4.6037 0.264438 INPUT CARD> 2 12.8607 0.458240 INPUT CARD> S 2 INPUT CARD> 1 0.9311 1.051534 INPUT CARD> 2 9.7044 -0.140314 INPUT CARD> S 1 INPUT CARD> 1 0.2825 1.0 INPUT CARD> P 3 1000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Water...properties test...(10,5,2/4,1)/[5,3,2/2,1] basis THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 *** WARNING! ATOM 1 SHELL 1 TYPE S HAS NORMALIZATION 2.60437297 *** WARNING! ATOM 1 SHELL 2 TYPE S HAS NORMALIZATION 1.00000523 *** WARNING! ATOM 1 SHELL 3 TYPE S HAS NORMALIZATION 1.44280911 *** WARNING! ATOM 1 SHELL 6 TYPE P HAS NORMALIZATION 2.04403348 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.4280360000 1.0957706000 HYDROGEN 1.0 0.0000000000 1.4280360000 1.0957706000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9525191 * 0.9525191 * 2 HYDR 0.9525191 * 0.0000000 1.5113683 * 3 HYDR 0.9525191 * 1.5113683 * 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) OXYGEN 1 S 1 31.3166000 0.635443566289 1 S 2 76.2320000 0.397851828621 2 S 3 290.7850000 0.904789732847 2 S 4 1424.0643000 0.121603636094 2 S 5 4643.4485000 0.029225152873 3 S 6 4.6037000 0.381533555398 3 S 7 12.8607000 0.661152846511 4 S 8 0.9311000 1.051533681894 4 S 9 9.7044000 -0.140313957553 5 S 10 0.2825000 1.000000000000 6 P 11 7.9040300 0.253848517842 6 P 12 35.1832000 0.040022175532 6 P 13 2.3051200 0.806841335437 7 P 14 0.2137300 1.000000000000 8 P 15 0.7170600 1.000000000000 9 D 16 1.5000000 1.000000000000 10 D 17 0.5000000 1.000000000000 HYDROGEN 14 S 18 0.6534100 0.817238273435 14 S 19 2.8991500 0.231208077359 14 S 20 19.2406000 0.032828010984 15 S 21 0.1775800 1.000000000000 16 P 22 1.0000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 36 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. 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 9.2390200836 $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 =BOHR 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 3 IEFLD = 2 IEPOT = 1 IEDEN = 1 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 36 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 CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 34 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 16 A2 = 3 B1 = 6 B2 = 9 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ******************** 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= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- 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 11907 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 36 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 34 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% ---------------------- 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 90532 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 220 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 496 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1057 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 3607 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 9538 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 9538 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 9538 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 9538 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 481 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 7963 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 53427 4 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.2390200836 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 145 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 40156 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7724098535 -75.7724098535 0.156691266 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0297320502 -0.2573221967 0.048586494 0.047705798 3 2 0 -76.0427353539 -0.0130033037 0.028055303 0.015064745 4 3 0 -76.0439669899 -0.0012316359 0.004496197 0.003637145 5 4 0 -76.0440201168 -0.0000531270 0.001068918 0.001404864 6 5 0 -76.0440305092 -0.0000103924 0.000285947 0.000316580 7 6 0 -76.0440310945 -0.0000005853 0.000089271 0.000038797 8 7 0 -76.0440311067 -0.0000000123 0.000021850 0.000009495 9 8 0 -76.0440311074 -0.0000000007 0.000005923 0.000003108 10 9 0 -76.0440311075 -0.0000000001 0.000001341 0.000000744 ----------------- 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 -76.0440311075 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5518 -1.3474 -0.7142 -0.5774 -0.5030 A1 A1 B2 A1 B1 1 O 1 S 0.375354 -0.086406 0.000000 0.028847 0.000000 2 O 1 S 0.051165 -0.010383 0.000000 0.003404 0.000000 3 O 1 S 0.679520 -0.158546 0.000000 0.051335 0.000000 4 O 1 S 0.003177 0.491680 0.000000 -0.175705 0.000000 5 O 1 S 0.001520 0.396331 0.000000 -0.267244 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.354939 7 O 1 Y 0.000000 0.000000 0.279631 0.000000 0.000000 8 O 1 Z 0.001850 0.045958 0.000000 0.311632 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.403092 10 O 1 Y 0.000000 0.000000 0.187000 0.000000 0.000000 11 O 1 Z 0.000655 0.010370 0.000000 0.321482 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.450577 13 O 1 Y 0.000000 0.000000 0.356098 0.000000 0.000000 14 O 1 Z -0.001496 0.055646 0.000000 0.387746 0.000000 15 O 1 XX 0.000247 -0.007135 0.000000 -0.008014 0.000000 16 O 1 YY -0.000234 0.005365 0.000000 0.000419 0.000000 17 O 1 ZZ -0.000013 0.001770 0.000000 0.007595 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.007512 20 O 1 YZ 0.000000 0.000000 0.023679 0.000000 0.000000 21 O 1 XX 0.000120 0.004352 0.000000 -0.015329 0.000000 22 O 1 YY -0.000064 -0.006117 0.000000 -0.015110 0.000000 23 O 1 ZZ -0.000056 0.001765 0.000000 0.030438 0.000000 24 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 1 XZ 0.000000 0.000000 0.000000 0.000000 0.028218 26 O 1 YZ 0.000000 0.000000 0.013106 0.000000 0.000000 27 H 2 S 0.000590 0.144843 -0.237473 0.141931 0.000000 28 H 2 S -0.000357 0.028560 -0.131311 0.064680 0.000000 29 H 2 X 0.000000 0.000000 0.000000 0.000000 0.020593 30 H 2 Y 0.000557 0.021858 -0.011290 0.015350 0.000000 31 H 2 Z -0.000365 -0.014490 0.018716 0.002886 0.000000 32 H 3 S 0.000590 0.144843 0.237473 0.141931 0.000000 33 H 3 S -0.000357 0.028560 0.131311 0.064680 0.000000 34 H 3 X 0.000000 0.000000 0.000000 0.000000 0.020593 35 H 3 Y -0.000557 -0.021858 -0.011290 -0.015350 0.000000 36 H 3 Z -0.000365 -0.014490 -0.018716 0.002886 0.000000 6 7 8 9 10 0.2310 0.3149 0.7882 0.7975 0.8253 A1 B2 B1 A1 B2 1 O 1 S -0.033301 0.000000 0.000000 -0.014957 0.000000 2 O 1 S -0.003884 0.000000 0.000000 -0.001735 0.000000 3 O 1 S -0.072634 0.000000 0.000000 -0.026533 0.000000 4 O 1 S 0.087883 0.000000 0.000000 0.092158 0.000000 5 O 1 S 1.369570 0.000000 0.000000 0.370281 0.000000 6 O 1 X 0.000000 0.000000 -0.254966 0.000000 0.000000 7 O 1 Y 0.000000 0.187085 0.000000 0.000000 -0.075140 8 O 1 Z 0.111801 0.000000 0.000000 -0.238480 0.000000 9 O 1 X 0.000000 0.000000 1.193948 0.000000 0.000000 10 O 1 Y 0.000000 1.159318 0.000000 0.000000 1.519198 11 O 1 Z 0.565390 0.000000 0.000000 1.413024 0.000000 12 O 1 X 0.000000 0.000000 -0.791232 0.000000 0.000000 13 O 1 Y 0.000000 0.243649 0.000000 0.000000 -0.585791 14 O 1 Z 0.175450 0.000000 0.000000 -0.777462 0.000000 15 O 1 XX 0.001594 0.000000 0.000000 0.017898 0.000000 16 O 1 YY -0.003982 0.000000 0.000000 0.004657 0.000000 17 O 1 ZZ 0.002388 0.000000 0.000000 -0.022554 0.000000 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 -0.017929 0.000000 0.000000 20 O 1 YZ 0.000000 -0.017774 0.000000 0.000000 -0.045509 21 O 1 XX -0.044895 0.000000 0.000000 -0.028901 0.000000 22 O 1 YY 0.027218 0.000000 0.000000 -0.052683 0.000000 23 O 1 ZZ 0.017677 0.000000 0.000000 0.081584 0.000000 24 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 1 XZ 0.000000 0.000000 0.055286 0.000000 0.000000 26 O 1 YZ 0.000000 0.112789 0.000000 0.000000 -0.214365 27 H 2 S -0.064462 0.080270 0.000000 -0.109067 0.387656 28 H 2 S -1.105145 1.686082 0.000000 -0.295482 0.294263 29 H 2 X 0.000000 0.000000 -0.020794 0.000000 0.000000 30 H 2 Y -0.019465 0.020800 0.000000 -0.016501 -0.044977 31 H 2 Z 0.015281 -0.008217 0.000000 -0.008638 0.061096 32 H 3 S -0.064462 -0.080270 0.000000 -0.109067 -0.387656 33 H 3 S -1.105145 -1.686082 0.000000 -0.295482 -0.294263 34 H 3 X 0.000000 0.000000 -0.020794 0.000000 0.000000 35 H 3 Y 0.019465 0.020800 0.000000 0.016501 -0.044977 36 H 3 Z 0.015281 0.008217 0.000000 -0.008638 -0.061096 11 12 13 14 15 1.0114 1.0544 1.2946 1.2993 1.3481 A1 B2 A1 A2 B1 1 O 1 S 0.021226 0.000000 0.014583 0.000000 0.000000 2 O 1 S 0.002358 0.000000 0.001726 0.000000 0.000000 3 O 1 S 0.018054 0.000000 0.009114 0.000000 0.000000 4 O 1 S -0.253406 0.000000 -0.233079 0.000000 0.000000 5 O 1 S 0.622526 0.000000 0.391177 0.000000 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.026695 7 O 1 Y 0.000000 -0.295952 0.000000 0.000000 0.000000 8 O 1 Z -0.137152 0.000000 -0.059371 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.102719 10 O 1 Y 0.000000 1.717901 0.000000 0.000000 0.000000 11 O 1 Z 0.120529 0.000000 -0.080976 0.000000 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 0.006661 13 O 1 Y 0.000000 -0.514808 0.000000 0.000000 0.000000 14 O 1 Z -0.068849 0.000000 0.029924 0.000000 0.000000 15 O 1 XX -0.005622 0.000000 0.017310 0.000000 0.000000 16 O 1 YY 0.003115 0.000000 0.033347 0.000000 0.000000 17 O 1 ZZ 0.002508 0.000000 -0.050657 0.000000 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H 3 Y 0.145482 -0.112961 0.311283 -0.497052 0.000000 36 H 3 Z 0.126555 -0.042428 -0.598296 0.098978 0.000000 21 22 23 24 25 2.6645 3.0576 3.3020 3.3402 4.1831 B1 A1 B2 A1 B1 1 O 1 S 0.000000 -0.009681 0.000000 -0.031326 0.000000 2 O 1 S 0.000000 -0.001132 0.000000 -0.003919 0.000000 3 O 1 S 0.000000 -0.005185 0.000000 -0.077916 0.000000 4 O 1 S 0.000000 0.169912 0.000000 0.149777 0.000000 5 O 1 S 0.000000 -0.153278 0.000000 1.936003 0.000000 6 O 1 X -0.160930 0.000000 0.000000 0.000000 -1.228261 7 O 1 Y 0.000000 0.000000 0.486460 0.000000 0.000000 8 O 1 Z 0.000000 -0.185917 0.000000 0.425548 0.000000 9 O 1 X -0.426767 0.000000 0.000000 0.000000 -0.490497 10 O 1 Y 0.000000 0.000000 1.336266 0.000000 0.000000 11 O 1 Z 0.000000 -0.485301 0.000000 0.611859 0.000000 12 O 1 X -0.011866 0.000000 0.000000 0.000000 1.445036 13 O 1 Y 0.000000 0.000000 0.555869 0.000000 0.000000 14 O 1 Z 0.000000 0.136087 0.000000 0.409879 0.000000 15 O 1 XX 0.000000 0.017370 0.000000 0.166479 0.000000 16 O 1 YY 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0.854079 0.000000 0.000000 0.000000 -0.181056 35 H 3 Y 0.000000 -0.534447 0.734323 0.791996 0.000000 36 H 3 Z 0.000000 0.840138 0.616175 0.591336 0.000000 26 27 28 29 30 4.4715 4.6865 4.6984 4.7036 4.7072 A1 A2 A1 B2 B1 1 O 1 S -0.008828 0.000000 0.001395 0.000000 0.000000 2 O 1 S -0.001000 0.000000 0.000163 0.000000 0.000000 3 O 1 S -0.028801 0.000000 0.007002 0.000000 0.000000 4 O 1 S -0.034582 0.000000 0.023090 0.000000 0.000000 5 O 1 S 0.777834 0.000000 -0.211198 0.000000 0.000000 6 O 1 X 0.000000 0.000000 0.000000 0.000000 0.042720 7 O 1 Y 0.000000 0.000000 0.000000 -0.932468 0.000000 8 O 1 Z -1.025948 0.000000 0.224149 0.000000 0.000000 9 O 1 X 0.000000 0.000000 0.000000 0.000000 0.011999 10 O 1 Y 0.000000 0.000000 0.000000 0.126081 0.000000 11 O 1 Z -0.168699 0.000000 0.002109 0.000000 0.000000 12 O 1 X 0.000000 0.000000 0.000000 0.000000 -0.077059 13 O 1 Y 0.000000 0.000000 0.000000 1.444790 0.000000 14 O 1 Z 1.513936 0.000000 -0.370629 0.000000 0.000000 15 O 1 XX 0.413971 0.000000 -0.671181 0.000000 0.000000 16 O 1 YY -0.639842 0.000000 -0.571493 0.000000 0.000000 17 O 1 ZZ 0.225871 0.000000 1.242674 0.000000 0.000000 18 O 1 XY 0.000000 1.259343 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 1.256655 20 O 1 YZ 0.000000 0.000000 0.000000 -0.867990 0.000000 21 O 1 XX -0.539472 0.000000 0.456411 0.000000 0.000000 22 O 1 YY 0.478188 0.000000 0.375576 0.000000 0.000000 23 O 1 ZZ 0.061284 0.000000 -0.831987 0.000000 0.000000 24 O 1 XY 0.000000 -0.752855 0.000000 0.000000 0.000000 25 O 1 XZ 0.000000 0.000000 0.000000 0.000000 -0.740362 26 O 1 YZ 0.000000 0.000000 0.000000 1.203663 0.000000 27 H 2 S -0.570751 0.000000 0.140145 0.825616 0.000000 28 H 2 S -0.074111 0.000000 0.026642 0.061463 0.000000 29 H 2 X 0.000000 -0.050296 0.000000 0.000000 0.048271 30 H 2 Y -0.331493 0.000000 0.135025 0.091137 0.000000 31 H 2 Z 0.022368 0.000000 0.074026 -0.156071 0.000000 32 H 3 S -0.570751 0.000000 0.140145 -0.825616 0.000000 33 H 3 S -0.074111 0.000000 0.026642 -0.061463 0.000000 34 H 3 X 0.000000 0.050296 0.000000 0.000000 0.048271 35 H 3 Y 0.331493 0.000000 -0.135025 0.091137 0.000000 36 H 3 Z 0.022368 0.000000 0.074026 0.156071 0.000000 31 32 33 34 5.1051 5.7644 38.5697 498.9573 A1 B2 A1 A1 1 O 1 S -0.026202 0.000000 -1.393481 -1.129287 2 O 1 S -0.002729 0.000000 -0.017799 1.273211 3 O 1 S -0.040120 0.000000 1.442601 0.555042 4 O 1 S 0.191281 0.000000 -0.835059 -0.252090 5 O 1 S 0.988321 0.000000 0.470404 0.143388 6 O 1 X 0.000000 0.000000 0.000000 0.000000 7 O 1 Y 0.000000 -0.789001 0.000000 0.000000 8 O 1 Z -0.547017 0.000000 0.031203 0.008453 9 O 1 X 0.000000 0.000000 0.000000 0.000000 10 O 1 Y 0.000000 -0.136422 0.000000 0.000000 11 O 1 Z -0.040815 0.000000 0.119456 0.036003 12 O 1 X 0.000000 0.000000 0.000000 0.000000 13 O 1 Y 0.000000 2.086379 0.000000 0.000000 14 O 1 Z 1.251703 0.000000 -0.151773 -0.042760 15 O 1 XX -1.022049 0.000000 0.045658 0.012558 16 O 1 YY 0.964987 0.000000 -0.040610 -0.011138 17 O 1 ZZ 0.057062 0.000000 -0.005048 -0.001421 18 O 1 XY 0.000000 0.000000 0.000000 0.000000 19 O 1 XZ 0.000000 0.000000 0.000000 0.000000 20 O 1 YZ 0.000000 1.105062 0.000000 0.000000 21 O 1 XX 0.252046 0.000000 -0.010654 -0.003387 22 O 1 YY -0.389094 0.000000 0.009499 0.002904 23 O 1 ZZ 0.137048 0.000000 0.001154 0.000484 24 O 1 XY 0.000000 0.000000 0.000000 0.000000 25 O 1 XZ 0.000000 0.000000 0.000000 0.000000 26 O 1 YZ 0.000000 0.231268 0.000000 0.000000 27 H 2 S -0.586617 1.024603 0.055683 0.014867 28 H 2 S -0.183732 0.032832 -0.106053 -0.032353 29 H 2 X 0.000000 0.000000 0.000000 0.000000 30 H 2 Y -0.621366 0.692265 0.090899 0.025663 31 H 2 Z 0.277651 -0.615672 -0.069702 -0.019834 32 H 3 S -0.586617 -1.024603 0.055683 0.014867 33 H 3 S -0.183732 -0.032832 -0.106053 -0.032353 34 H 3 X 0.000000 0.000000 0.000000 0.000000 35 H 3 Y 0.621366 0.692265 -0.090899 -0.025663 36 H 3 Z 0.277651 0.615672 -0.069702 -0.019834 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 53.85% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.1785703817 TWO ELECTRON ENERGY = 37.8955191906 NUCLEAR REPULSION ENERGY = 9.2390200836 ------------------ TOTAL ENERGY = -76.0440311075 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8955191906 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.1343308944 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2390200836 ------------------ TOTAL POTENTIAL ENERGY = -151.9997916201 TOTAL KINETIC ENERGY = 75.9557605127 VIRIAL RATIO (V/T) = 2.0011621317 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.3875367025 BARE H ENERGY= -123.1785703817 ELECTRONIC ENERGY = -85.2830535421 KINETIC ENERGY= 75.9557605127 N-N REPULSION= 9.2390200836 TOTAL ENERGY= -76.0440334585 SIGMA PART(1+2)= -77.7209147630 (K,V1,2)= 71.4361181734 -180.4964933654 31.3394604290 PI PART(1+2)= -7.5621387791 (K,V1,2)= 4.5196423392 -18.6378375289 6.5560564106 SIGMA SKELETON, ERROR= -68.4818946794 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999817 1.608898 1.285030 1.777073 1.976579 2 0.000092 0.195551 0.357485 0.111463 0.011710 3 0.000092 0.195551 0.357485 0.111463 0.011710 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 0.68546 0.77810 2 O 1 S 0.04257 0.07740 3 O 1 S 1.27115 1.13398 4 O 1 S 0.92644 0.49176 5 O 1 S 0.82525 0.34685 6 O 1 X 0.50320 0.49893 7 O 1 Y 0.33847 0.32183 8 O 1 Z 0.41082 0.39815 9 O 1 X 0.62807 0.59413 10 O 1 Y 0.30023 0.40129 11 O 1 Z 0.50600 0.51630 12 O 1 X 0.84230 0.83361 13 O 1 Y 0.63350 0.59829 14 O 1 Z 0.71414 0.70166 15 O 1 XX 0.00055 0.17296 16 O 1 YY 0.00106 0.18558 17 O 1 ZZ 0.00000 0.17551 18 O 1 XY 0.00046 0.00000 19 O 1 XZ 0.00628 0.00046 20 O 1 YZ 0.00000 0.00543 21 O 1 XX 0.00330 0.09866 22 O 1 YY -0.00094 0.11289 23 O 1 ZZ 0.00000 0.10168 24 O 1 XY 0.00255 0.00000 25 O 1 XZ 0.00656 0.00083 26 O 1 YZ 0.00000 0.02952 27 H 2 S 0.48034 0.39621 28 H 2 S 0.15083 0.20751 29 H 2 X 0.01171 0.03602 30 H 2 Y 0.01935 0.03854 31 H 2 Z 0.01407 0.03382 32 H 3 S 0.48034 0.39621 33 H 3 S 0.15083 0.20751 34 H 3 X 0.01171 0.03602 35 H 3 Y 0.01935 0.03854 36 H 3 Z 0.01407 0.03382 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.9690212 2 0.3391883 0.3647631 3 0.3391883 -0.0276503 0.3647631 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.647398 -0.647398 8.575795 -0.575795 2 HYDROGEN 0.676301 0.323699 0.712103 0.287897 3 HYDROGEN 0.676301 0.323699 0.712103 0.287897 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 OXYGEN 3.75 4.88 0.02 0.00 0.00 0.00 0.00 8.65 2 HYDROGEN 0.63 0.05 0.00 0.00 0.00 0.00 0.00 0.68 3 HYDROGEN 0.63 0.05 0.00 0.00 0.00 0.00 0.00 0.68 ------------------------------- 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 0.953 0.905 1 3 0.953 0.905 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 OXYGEN 1.811 1.811 0.000 2 HYDROGEN 0.904 0.904 0.000 3 HYDROGEN 0.904 0.904 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.122633 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.093292 2.093292 QXX QYY QZZ QXY QXZ QYZ (BUCKINGHAMS) -2.388660 2.495390 -0.106730 0.000000 0.000000 0.000000 OXXX OXXY OXXZ OXYY OYYY OYYZ 0.000000 0.000000 -0.890363 0.000000 0.000000 2.186855 OXZZ OYZZ OZZZ OXYZ (X10**34 ESU-CM**3) 0.000000 0.000000 -1.296492 0.000000 ---------------- ELECTRON DENSITY ---------------- POINT X Y Z DENSITY (BOHR) (A.U.) 1 0.00000 0.00000 0.00000 286.491825 2 0.00000 -1.42804 1.09577 0.404989 3 0.00000 1.42804 1.09577 0.404989 ----------------------- ELECTROSTATIC POTENTIAL ----------------------- THE CONTRIBUTION FROM EACH NUCLEUS AT ITS OWN POSITION IS NEGLECTED POINT X Y Z ELECTRONIC NUCLEAR TOTAL (BOHR) (A.U.) 1 0.00000 0.00000 0.00000 -23.441485 1.111111 -22.330374 2 0.00000 -1.42804 1.09577 -5.801224 4.794576 -1.006648 3 0.00000 1.42804 1.09577 -5.801224 4.794576 -1.006648 ----------------------- ELECTRIC FIELD/GRADIENT ----------------------- THE CONTRIBUTION FROM EACH NUCLEUS AT ITS OWN POSITION IS NEGLECTED POINT 1 X Y Z (BOHR) 0.000000 0.000000 0.000000 EFX EFY EFZ /EF/ (A.U.) 0.000000 0.000000 -0.060033 0.060033 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 1.904862 -1.735887 -0.168975 0.000000 0.000000 0.000000 POINT 2 X Y Z (BOHR) 0.000000 -1.428036 1.095771 EFX EFY EFZ /EF/ (A.U.) 0.000000 -0.006572 0.001233 0.006686 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 0.301208 -0.258153 -0.043055 0.000000 0.000000 0.365168 POINT 3 X Y Z (BOHR) 0.000000 1.428036 1.095771 EFX EFY EFZ /EF/ (A.U.) 0.000000 0.006572 0.001233 0.006686 EFGXX EFGYY EFGZZ EFGXY EFGXZ EFGYZ 0.301208 -0.258153 -0.043055 0.000000 0.000000 -0.365168 ---------------------------- CUMULATIVE ATOMIC MULTIPOLES ---------------------------- NUMBER OF CENTERS= 3 ALL VALUES ARE GIVEN IN A.U. CHARGES COORDINATES X Y Z O -0.647398E+00 0.000000E+00 0.000000E+00 0.000000E+00 H 0.323699E+00 -0.174884E-15 -0.142804E+01 0.109577E+01 H 0.323699E+00 0.000000E+00 0.142804E+01 0.109577E+01 DIPOLES X Y Z O -9.189798E-18 -4.884981E-15 -4.382785E-02 H -1.908743E-17 -7.291251E-02 7.899334E-02 H -2.197171E-18 7.291251E-02 7.899334E-02 QUADRUPOLES XX XY YY XZ YZ O -4.817527E+00 -3.761252E-17 -4.417880E+00 3.225806E-17 -1.043610E-14 H -3.255317E-01 -1.696119E-18 -1.833317E-01 4.794858E-18 -5.059945E-02 H -3.255317E-01 3.957657E-18 -1.833317E-01 1.719375E-19 5.059945E-02 ZZ O -4.681392E+00 H -2.888747E-01 H -2.888747E-01 OCTUPOLES XXX XXY XYY YYY XXZ O 4.057985E-17 2.664535E-15 3.410103E-17 -6.039613E-14 -1.816265E-02 H -4.212816E-17 1.933772E-02 9.858798E-18 3.977359E-01 6.112174E-03 H -2.987154E-18 -1.933772E-02 -9.752801E-18 -3.977359E-01 6.112174E-03 XYZ YYZ XZZ YZZ ZZZ O -3.145782E-17 -5.213963E-01 2.026016E-17 -7.105427E-15 -3.479830E-01 H -7.218504E-18 -1.421137E-01 -5.140756E-18 1.197090E-01 -5.297630E-02 H -3.106984E-19 -1.421137E-01 -1.891197E-18 -1.197090E-01 -5.297630E-02 HEXADECAPOLES XXXX XXXY XXYY XYYY YYYY O -1.385435E+01 -4.727651E-17 -4.123862E+00 -1.003870E-16 -1.150123E+01 H -6.723852E-01 2.327959E-17 -8.163845E-02 6.105047E-17 7.996918E-01 H -6.723852E-01 6.795530E-18 -8.163845E-02 2.597297E-17 7.996918E-01 XXXZ XXYZ XYYZ YYYZ XXZZ O 3.848091E-17 -6.217249E-15 5.023521E-17 -1.278977E-13 -4.433966E+00 H -5.960386E-18 -6.445459E-02 -2.092547E-17 -4.465879E-01 -1.745236E-01 H 1.873220E-19 6.445459E-02 7.461944E-19 4.465879E-01 -1.745236E-01 XYZZ YYZZ XZZZ YZZZ ZZZZ O -4.607724E-17 -4.356599E+00 7.450166E-17 7.460699E-14 -1.300077E+01 H 1.815496E-17 1.377094E-01 -1.205162E-17 -3.122542E-01 -2.911919E-01 H 3.126617E-18 1.377094E-01 2.190809E-19 3.122542E-01 -2.911919E-01 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 60.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:46 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.81 + 0.19 = 0.101 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 23846 Jun 20 13:27 /mnt/disk2/nikita/scr/exam13.dat -rw-r--r-- 1 nikita 2120 Jun 20 13:27 /mnt/disk2/nikita/scr/exam13.F05 -rw-r--r-- 1 nikita 720064 Jun 20 13:27 /mnt/disk2/nikita/scr/exam13.F08 -rw-r--r-- 1 nikita 1505120 Jun 20 13:27 /mnt/disk2/nikita/scr/exam13.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:49 EDT 2013 0.264u 0.135s 0:03.55 10.9% 0+0k 0+0io 0pf+0w