----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:22 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 192360760 480638040 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 exam10.inp to your run's scratch directory... cp tests/standard/exam10.inp /mnt/disk2/nikita/scr/exam10.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam10 -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 exam10 ****************************************************** * 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 13:27:22 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 10. INPUT CARD>! This run duplicates the first column of table 6 in INPUT CARD>! Y.Yamaguchi, M.Frisch, J.Gaw, H.F.Schaefer, and INPUT CARD>! J.S.Binkley J.Chem. Phys. 1986, 84, 2262-2278. INPUT CARD>! INPUT CARD>! FINAL energy at the VIB 0 geometry is -74.9659012171. INPUT CARD>! INPUT CARD>! If run with METHOD=ANALYTIC, INPUT CARD>! the FREQuencies are 2170.04, 4140.00, and 4391.07 INPUT CARD>! the INTENSities are 0.17128, 1.04807, and 0.70926 INPUT CARD>! the mean POLARIZABILITY is 0.40079 INPUT CARD>! INPUT CARD>! If run with METHOD=SEMINUM and NVIB=2, INPUT CARD>! the FREQuencies are 2170.14, 4140.18, and 4391.12 INPUT CARD>! the INTENSities are 0.17169, 1.04703, and 0.70909 INPUT CARD>! INPUT CARD>! If run with METHOD=FULLNUM, INPUT CARD>! the FREQuencies are 2169.66, 4140.11, and 4391.16 INPUT CARD>! the INTENSities are not evaluated. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN UNITS=BOHR NZVAR=3 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $FORCE METHOD=ANALYTIC $END INPUT CARD> $CPHF POLAR=.TRUE. $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $DATA INPUT CARD>Water at the RHF/STO-3G equilibrium geometry INPUT CARD>CNV 2 INPUT CARD> INPUT CARD>OXYGEN 8. 0.0 0.0 0.0702816679 INPUT CARD>HYDROGEN 1. 0.0 1.4325665478 -1.1312080153 INPUT CARD> $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Water at the RHF/STO-3G equilibrium geometry THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0702816679 HYDROGEN 1.0 0.0000000000 -1.4325665478 -1.1312080153 HYDROGEN 1.0 0.0000000000 1.4325665478 -1.1312080153 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9894093 * 0.9894093 * 2 HYDR 0.9894093 * 0.0000000 1.5161633 * 3 HYDR 0.9894093 * 1.5161633 * 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 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 HYDROGEN 4 S 7 3.4252509 0.154328967295 4 S 8 0.6239137 0.535328142282 4 S 9 0.1688554 0.444634542185 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 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 8.9064898741 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 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 = 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 ORBITAL PRINTING OPTION: NPREO= 1 7 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 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 1 B2 = 2 ..... 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 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.8697124 0.9894093 2 STRETCH 1 3 1.8697124 0.9894093 3 BEND 2 1 3 1.7458016 100.0270607 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = T NWORD = 0 CPHF =AO ******************** 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= 1.8 SECONDS, CPU UTILIZATION IS 0.55% ------------- 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 2569 WORDS. 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.0 SECONDS, CPU UTILIZATION IS 0.33% ---------------------- 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 89366 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 = 34 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 0.86% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.9064898741 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.7936151096 -74.7936151096 0.595010038 0.000000000 2 1 0 -74.9519661838 -0.1583510742 0.180249713 0.000000000 3 2 0 -74.9644558679 -0.0124896841 0.057135873 0.000000000 4 3 0 -74.9656991771 -0.0012433092 0.018960604 0.000000000 5 0 0 -74.9658666449 -0.0001674678 0.010837158 0.000000000 6 1 0 -74.9658995794 -0.0000329345 0.001110439 0.000000000 7 2 0 -74.9659009604 -0.0000013810 0.000470165 0.000000000 8 3 0 -74.9659011704 -0.0000002100 0.000208693 0.000000000 9 4 0 -74.9659012081 -0.0000000377 0.000093699 0.000000000 10 5 0 -74.9659012153 -0.0000000072 0.000041704 0.000000000 11 6 0 -74.9659012167 -0.0000000014 0.000018538 0.000000000 12 7 0 -74.9659012170 -0.0000000003 0.000008228 0.000000000 13 8 0 -74.9659012171 -0.0000000001 0.000003650 0.000000000 ----------------- 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 -74.9659012171 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2516 -1.2575 -0.5939 -0.4597 -0.3926 A1 A1 B2 A1 B1 1 O 1 S 0.994216 -0.233766 0.000000 -0.104036 0.000000 2 O 1 S 0.025847 0.844449 0.000000 0.538166 0.000000 3 O 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 O 1 Y 0.000000 0.000000 0.612695 0.000000 0.000000 5 O 1 Z -0.004164 -0.122838 0.000000 0.755878 0.000000 6 H 2 S -0.005584 0.155595 -0.449222 -0.295101 0.000000 7 H 3 S -0.005584 0.155595 0.449222 -0.295101 0.000000 6 7 0.5818 0.6927 A1 B2 1 O 1 S -0.125820 0.000000 2 O 1 S 0.820146 0.000000 3 O 1 X 0.000000 0.000000 4 O 1 Y 0.000000 0.959804 5 O 1 Z -0.763550 0.000000 6 H 2 S -0.769165 0.814647 7 H 3 S -0.769165 -0.814647 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 0.68% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -121.8341277873 TWO ELECTRON ENERGY = 37.9617366961 NUCLEAR REPULSION ENERGY = 8.9064898741 ------------------ TOTAL ENERGY = -74.9659012171 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9617366961 NUCLEUS-ELECTRON POTENTIAL ENERGY = -196.3527364179 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.9064898741 ------------------ TOTAL POTENTIAL ENERGY = -149.4845098477 TOTAL KINETIC ENERGY = 74.5186086307 VIRIAL RATIO (V/T) = 2.0060024280 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9106535679 BARE H ENERGY= -121.8341277873 ELECTRONIC ENERGY = -83.8723906776 KINETIC ENERGY= 74.5186086307 N-N REPULSION= 8.9064898741 TOTAL ENERGY= -74.9659008034 SIGMA PART(1+2)= -76.0490472157 (K,V1,2)= 69.4611461786 -176.4338204462 30.9236270519 PI PART(1+2)= -7.8233434618 (K,V1,2)= 5.0574624520 -19.9189159717 7.0381100578 SIGMA SKELETON, ERROR= -67.1425573416 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 2.001239 1.628810 1.073058 1.627424 2.000000 2 -0.000620 0.185595 0.463471 0.186288 0.000000 3 -0.000620 0.185595 0.463471 0.186288 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99784 1.99629 2 O 1 S 1.84893 1.71139 3 O 1 X 2.00000 2.00000 4 O 1 Y 1.07306 1.10075 5 O 1 Z 1.41071 1.42312 6 H 2 S 0.83473 0.88422 7 H 3 S 0.83473 0.88422 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8227660 2 0.2538822 0.6262529 3 0.2538822 -0.0454003 0.6262529 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 OXYGEN 8.330530 -0.330530 8.231553 -0.231553 2 HYDROGEN 0.834735 0.165265 0.884224 0.115776 3 HYDROGEN 0.834735 0.165265 0.884224 0.115776 ------------------------------- 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 0.989 0.964 1 3 0.989 0.964 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 OXYGEN 1.928 1.928 0.000 2 HYDROGEN 0.973 0.973 0.000 3 HYDROGEN 0.973 0.973 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.064183 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.709222 1.709222 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 0.87% REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP FOR AO-DRIVEN CPHF -------------------- 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 89366 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 = 109 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 228 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 0.83% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 0.83% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 7909 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 27 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.9 SECONDS, CPU UTILIZATION IS 1.02% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 1.01% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 10 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 6 NUCLEAR RESPONSES AND 3 ELECTRIC FIELD RESPONSES -FA- WILL USE 583 WORDS, -TA- WILL USE 1127 WORDS, -FCK- WILL USE 31286 WORDS, -WXY- AND -YA- WILL USE 31347 WORDS, THERE ARE 1000000 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 4.97702E-01 9 2 6.92841E-02 9 3 1.01931E-02 7 4 1.22497E-03 6 5 2.65792E-04 5 6 3.58107E-05 2 THE CPHF HAS CONVERGED AFTER 6 ITERATIONS. IT REQUIRED 38 FOCK-LIKE BUILDS TO FIND THE 9 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 0.88% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 OXYGEN 0.000000000 0.000000000 0.000000021 2 HYDROGEN 0.000000000 -0.000000252 -0.000000010 3 HYDROGEN 0.000000000 0.000000252 -0.000000010 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 OXYGEN HYDROGEN X Y Z X Y Z 1 OXYGEN X-0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 Y 0.000000 0.803953 0.000000 0.000000-0.401977-0.337137 Z 0.000000 0.000000 0.634898 0.000000-0.216312-0.317449 2 HYDROGEN X 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 Y 0.000000-0.401977-0.216312 0.000000 0.438912 0.276725 Z 0.000000-0.337137-0.317449 0.000000 0.276725 0.300103 3 HYDROGEN X 0.000001 0.000000 0.000000-0.000001 0.000000 0.000000 Y 0.000000-0.401977 0.216312 0.000000-0.036936 0.060413 Z 0.000000 0.337137-0.317449 0.000000-0.060413 0.017347 3 HYDROGEN X Y Z 3 HYDROGEN X 0.000000 0.000000 0.000000 Y 0.000000 0.438912-0.276725 Z 0.000000-0.276725 0.300103 ------------------------------------------ ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3) ------------------------------------------ X Y Z X 0.00594 Y 0.00000 0.81621 Z 0.00000 0.00000 0.38023 MEAN ALPHA POLARIZABILITY = 0.40079 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z OXYGEN D/DX -2.688299613 0.000000000 0.000000000 D/DY 0.000000000 -0.149612845 0.000000000 D/DZ 0.000000000 0.000000000 0.401214015 HYDROGEN D/DX 1.344149806 0.000000000 0.000000000 D/DY 0.000000000 0.074820421 -0.754407241 D/DZ 0.000000000 -1.064572278 -0.200610985 HYDROGEN D/DX 1.344149806 0.000000000 0.000000000 D/DY 0.000000000 0.074820421 0.754407241 D/DZ 0.000000000 1.064572278 -0.200610985 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 OXYGEN 15.99491 2 HYDROGEN 1.00782 3 HYDROGEN 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 3*A1 1*A2 2*B1 3*B2 EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 2*A1 0*A2 0*B1 1*B2 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 3.97 0.99 0.00 0.00 1.36 SYMMETRY: B1 B2 A1 B1 B2 REDUCED MASS: 1.12589 1.64016 6.00352 6.00353 1.96424 IR INTENSITY: 4.03725 0.53431 0.00000 0.00000 1.01797 1 OXYGEN X -0.08364742 0.00000000 -0.00000657 0.23563319 0.00000000 Y 0.00000000 0.16038815 0.00000000 0.00000000 0.18024685 Z 0.00000000 0.00000000 0.23563315 0.00000657 0.00000000 2 HYDROGEN X 0.66377333 0.00000000 -0.00000657 0.23563287 0.00000000 Y 0.00000000 0.43229527 -0.00000004 0.00000000 -0.19506901 Z 0.00000000 -0.32420150 0.23563320 0.00000657 0.44749816 3 HYDROGEN X 0.66377333 0.00000000 -0.00000657 0.23563287 0.00000000 Y 0.00000000 0.43229527 0.00000004 0.00000000 -0.19506901 Z 0.00000000 0.32420150 0.23563319 0.00000657 -0.44749816 TRANS. SAYVETZ X 0.00000183 0.00000000 -0.00011831 4.24388501 0.00000000 Y 0.00000000 3.43674998 0.00000000 0.00000000 2.48984128 Z 0.00000000 0.00000000 4.24388501 0.00011831 0.00000000 TOTAL 0.00000183 3.43674998 4.24388501 4.24388501 2.48984128 ROT. SAYVETZ X 0.00000000 1.52095293 0.00000000 0.00000000 -2.09938480 Y -1.60751450 0.00000000 0.00000000 0.00000069 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 1.60751450 1.52095293 0.00000000 0.00000069 2.09938480 6 7 8 9 FREQUENCY: 3.53 2170.04 4140.00 4391.07 SYMMETRY: A2 A1 A1 B2 REDUCED MASS: 1.00782 1.07849 1.04909 1.07736 IR INTENSITY: 0.00000 0.17128 1.04807 0.70926 1 OXYGEN X 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 -0.06562472 Z 0.00000000 -0.06612198 -0.05123274 0.00000000 2 HYDROGEN X 0.70435636 0.00000000 0.00000000 0.00000000 Y 0.00000000 -0.43140678 0.55678188 0.52075595 Z 0.00000000 0.52470158 0.40655028 0.43675698 3 HYDROGEN X -0.70435636 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.43140678 -0.55678188 0.52075595 Z 0.00000000 0.52470158 0.40655028 -0.43675698 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000023 Z 0.00000000 -0.00000037 0.00000002 0.00000000 TOTAL 0.00000000 0.00000037 0.00000002 0.00000023 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000111 Y 0.00000000 0.00000000 0.00000000 0.00000000 Z 2.03386614 0.00000000 0.00000000 0.00000000 TOTAL 2.03386614 0.00000000 0.00000000 0.00000111 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 3.972 B1 1.125889 4.037250 2 0.986 B2 1.640162 0.534309 3 0.003 A1 6.003519 0.000000 4 0.004 B1 6.003529 0.000000 5 1.361 B2 1.964243 1.017972 6 3.535 A2 1.007825 0.000000 7 2170.044 A1 1.078494 0.171282 8 4140.002 A1 1.049094 1.048070 9 4391.070 B2 1.077362 0.709257 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 2.58410 4.13661 6.72071 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 697.76179 435.88532 268.28818 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.024379 HARTREE/MOLECULE 5350.558113 CM**-1/MOLECULE 15.298029 KCAL/MOL 64.006952 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.79729E+01 3.870637 VIB. 1.00003E+00 0.000028 TOT. 1.44130E+08 18.786224 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.595 12.472 12.472 44.654 VIB. 64.008 64.008 64.007 0.026 0.026 0.003 TOTAL 71.445 73.923 17.437 24.969 33.283 189.456 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 0.735 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.293 2.981 2.981 10.672 VIB. 15.298 15.298 15.298 0.006 0.006 0.001 TOTAL 17.076 17.668 4.168 5.968 7.955 45.281 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 0.176 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 0.88% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:28 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.38 + 0.27 = 0.66 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 5800 Jun 20 13:27 /mnt/disk2/nikita/scr/exam10.dat -rw-r--r-- 1 nikita 1121 Jun 20 13:27 /mnt/disk2/nikita/scr/exam10.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam10.F08 -rw-r--r-- 1 nikita 2159520 Jun 20 13:27 /mnt/disk2/nikita/scr/exam10.F10 -rw-r--r-- 1 nikita 2088 Jun 20 13:27 /mnt/disk2/nikita/scr/exam10.F18 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:31 EDT 2013 0.257u 0.146s 0:09.11 4.2% 0+0k 0+0io 0pf+0w