----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-new.novalocal under operating system Linux at Wed Sep 25 15:27:01 UTC 2019 SLURM has assigned the following compute nodes to this run: chemcompute-node-new Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 20960236 8763368 12196868 42% / GAMESS temporary binary files will be written to /scratch/106544 GAMESS supplementary output files will be written to /data/slurm/123304 Copying input file 123304.inp to your run's scratch directory... The generated host list is chemcompute-node-new.novalocal Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /data/gamess-2019R1-ddi/gamess.00.x 123304 ****************************************************** * GAMESS VERSION = 30 JUN 2019 (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 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, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, COLLEEN BERTONI, BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, ANASTASIA GUNINA, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, BUU PHAM, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, TONY SMITH, SAROM SOK LEANG, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, AARON WEST, 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 NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, JUN SHEN, J. EMILIANO DEUSTUA, PIOTR PIECUCH UNIVERSITY OF MINNESOTA: YINAN SHU 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: ANNA POMOGAEVA, 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, JUNJI SEINO, YUYA NAKAJIMA, 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 UNIVERSITY OF COPENHAGEN: Jimmy Kromann, CASPER STEINMANN TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE MOSCOW STATE UNIVERSITY: VLADIMIR MIRONOV A.N.NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES: IGOR S. GERASIMOV EXECUTION OF GAMESS BEGUN Wed Sep 25 15:27:02 2019 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>!RuddickMOTheory.xml INPUT CARD>!1 INPUT CARD>! INPUT CARD>! GAMESS Calculation input file INPUT CARD>! INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF MAXIT=200 RUNTYP=OPTIMIZE INPUT CARD> COORD=UNIQUE MULT=1 INPUT CARD> ICHARG=0 INPUT CARD> DFTTYP=B3LYP INPUT CARD> MOLPLT=.FALSE. PLTORB=.FALSE. $END INPUT CARD> $SYSTEM TIMLIM=2879 MWORDS=300 $END INPUT CARD> INPUT CARD> $FORCE METHOD=SEMINUM NVIB=2 $END INPUT CARD> $STATPT OPTTOL=0.0005 NSTEP=999 $END INPUT CARD> $STATPT IHREP=20 HSSEND=.TRUE. $END INPUT CARD> INPUT CARD> $DFT METHOD=GRID NLEB=590 $END INPUT CARD> INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 INPUT CARD> NDFUNC=1 NPFUNC=0 $END INPUT CARD> INPUT CARD> $SCF DIRSCF=.T. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> INPUT CARD> $DATA INPUT CARD> INPUT CARD> Dnh 4 INPUT CARD> INPUT CARD>H 1.0 -0.00 0.00 -0.35 INPUT CARD> $END 300000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- THE POINT GROUP OF THE MOLECULE IS DNH THE ORDER OF THE PRINCIPAL AXIS IS 4 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 0.0000000000 0.0000000000 0.6614040957 H 1.0 -0.0000000000 0.0000000000 -0.6614040957 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 H 1 H 0.0000000 0.7000000 * 2 H 0.7000000 * 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) H 3 S 1 18.7311370 0.033494604338 3 S 2 2.8253944 0.234726953484 3 S 3 0.6401217 0.813757326146 4 S 4 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 4 NUMBER OF ELECTRONS = 2 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1 NUMBER OF OCCUPIED ORBITALS (BETA ) = 1 TOTAL NUMBER OF ATOMS = 2 THE NUCLEAR REPULSION ENERGY IS 0.7559674989 THIS MOLECULE IS RECOGNIZED AS BEING LINEAR, ORBITAL LZ DEGENERACY TOLERANCE ETOLLZ= 1.00E-06 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=B3LYP NRAD = 96 NLEB = 590 NRAD0 = 24 NLEB0 = 110 SWOFF = 5.00E-03 (PURE SCF -> DFT) SWITCH= 3.00E-04 (COARSE -> TIGHT GRID) THRESH= 0.00E+00 GTHRE= 1.00E+00 GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=B3LYP TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 200 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= 300000000 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= 300000000 WORDS. TIMLIM= 2879.00 MINUTES, OR 2.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 ---------------- 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 4 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS DNH, NAXIS= 4, ORDER=16 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1G = 2 A1U = 0 B1G = 0 B1U = 0 A2G = 0 A2U = 2 B2G = 0 B2U = 0 EG = 0 EU = 0 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 999 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 20 HSSEND = T NPRT = 0 NPUN = 0 OPTTOL = 5.000E-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 SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.0000000000 0.0000000000 -0.3500000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 0.3500000000 H 1.0 -0.0000000000 0.0000000000 -0.3500000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 80.00% ------------- 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 1478 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A1G 2=A2U 3=A1G 4=A2U ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 66.67% ---------------------- 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 -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.71% -------------------------- R-B3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 0.7559674989 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 207009 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 10 INTEGRALS, T= 0.00 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88&VWN5 DFT THRESHOLD =.353E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 18.7311369600 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1224597009 -1.1224597009 0.035105443 0.000000000 31 0 2 1 0 -1.1260401981 -0.0035804971 0.005111479 0.000000000 31 0 3 2 0 -1.1261213253 -0.0000811273 0.000755377 0.000000000 31 0 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. 4 3 0 -1.1671733140 -0.0410519887 0.007263442 0.000000000 31 0 5 4 0 -1.1672605651 -0.0000872511 0.001244642 0.000000000 31 0 6 5 0 -1.1672630974 -0.0000025323 0.000212121 0.000000000 31 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 7 6 0 -1.1673385812 -0.0000754838 0.000039150 0.000000000 31 0 8 7 0 -1.1673385837 -0.0000000025 0.000006680 0.000000000 31 0 9 8 0 -1.1673385838 -0.0000000001 0.000001140 0.000000000 31 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1673385838 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5772482448 TOTAL ELECTRON NUMBER = 1.9999999788 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ------------ EIGENVECTORS ------------ 1 2 3 4 -0.4393 0.1155 0.5665 1.1649 A1G A2U A1G A2U 1 H 1 S 0.338186 0.169893 0.746246 -1.151307 2 H 1 S 0.257363 1.753670 -0.685348 1.468068 3 H 2 S 0.338186 -0.169893 0.746246 1.151307 4 H 2 S 0.257363 -1.753670 -0.685348 -1.468068 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.27 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 94.29% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2.5519231922 TWO ELECTRON ENERGY = 0.6286171095 NUCLEAR REPULSION ENERGY = 0.7559674989 ------------------ TOTAL ENERGY = -1.1673385838 ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6286171095 NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.7351010789 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7559674989 ------------------ TOTAL POTENTIAL ENERGY = -2.3505164704 TOTAL KINETIC ENERGY = 1.1831778867 VIRIAL RATIO (V/T) = 1.9866129150 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2.000000 1 1.000000 2 1.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.54686 0.50983 2 H 1 S 0.45314 0.49017 3 H 2 S 0.54686 0.50983 4 H 2 S 0.45314 0.49017 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 0.5903932 2 0.4096068 0.5903932 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 1.000000 0.000000 1.000000 0.000000 2 H 1.000000 0.000000 1.000000 0.000000 ------------------------------- 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 0.700 1.000 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 1.000 1.000 0.000 2 H 1.000 1.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.22% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.22% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162599 WORDS. STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.45% THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 25 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.45% NSERCH= 0 ENERGY= -1.1673386 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000000 0.0000000 -0.0354745 2 H 1.0 0.0000000 0.0000000 0.0354745 MAXIMUM GRADIENT = 0.0354745 RMS GRADIENT = 0.0204812 NSERCH: 0 E= -1.1673385838 GRAD. MAX= 0.0354745 R.M.S.= 0.0204812 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.084607 RADIUS OF STEP TAKEN= 0.08461 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 -0.3816585696 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 0.3816585696 H 1.0 0.0000000000 0.0000000000 -0.3816585696 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 H 1 H 0.0000000 0.7633171 * 2 H 0.7633171 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.56% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.56% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 4.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 6.00E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1678538853 -1.1678538853 0.019325249 0.000000000 31 0 2 1 0 -1.1684542920 -0.0006004068 0.002964428 0.000000000 31 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3 2 0 -1.1684524269 0.0000018652 0.000527085 0.000000000 31 0 4 3 0 -1.1684528851 -0.0000004583 0.000081924 0.000000000 31 0 5 4 0 -1.1684528963 -0.0000000112 0.000012738 0.000000000 31 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1684528963 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5603852161 TOTAL ELECTRON NUMBER = 1.9999999846 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 97.14% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 97.14% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162599 WORDS. STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 97.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 97.44% NSERCH= 1 ENERGY= -1.1684529 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000000 0.0000000 0.0135092 2 H 1.0 0.0000000 0.0000000 -0.0135092 MAXIMUM GRADIENT = 0.0135092 RMS GRADIENT = 0.0077995 NSERCH: 1 E= -1.1684528963 GRAD. MAX= 0.0135092 R.M.S.= 0.0077995 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0011143125 PREDICTED ENERGY CHANGE WAS -0.0021222987 RATIO= 0.525 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.023334 RADIUS OF STEP TAKEN= 0.02333 CURRENT TRUST RADIUS= 0.08461 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 -0.3729274771 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.0000000000 -0.0000000000 0.3729274771 H 1.0 0.0000000000 0.0000000000 -0.3729274771 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 H 1 H 0.0000000 0.7458550 * 2 H 0.7458550 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 97.47% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 97.47% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-04 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 1.50E-03 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686533291 -1.1686533291 0.005200130 0.000000000 31 0 2 1 0 -1.1686982285 -0.0000448994 0.000832986 0.000000000 31 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3 2 0 -1.1687113924 -0.0000131639 0.000086218 0.000000000 31 0 4 3 0 -1.1687114047 -0.0000000124 0.000013774 0.000000000 31 0 5 4 0 -1.1687114050 -0.0000000003 0.000002200 0.000000000 31 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687114050 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5648771185 TOTAL ELECTRON NUMBER = 1.9999999812 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.08% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 98.08% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162599 WORDS. STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 99.11% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 99.11% NSERCH= 2 ENERGY= -1.1687114 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000000 0.0000000 0.0019398 2 H 1.0 0.0000000 0.0000000 -0.0019398 MAXIMUM GRADIENT = 0.0019398 RMS GRADIENT = 0.0011200 NSERCH: 2 E= -1.1687114050 GRAD. MAX= 0.0019398 R.M.S.= 0.0011200 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002585087 PREDICTED ENERGY CHANGE WAS -0.0002228928 RATIO= 1.160 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003912 RADIUS OF STEP TAKEN= 0.00391 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 -0.3714635281 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.0000000000 -0.0000000000 0.3714635281 H 1.0 0.0000000000 0.0000000000 -0.3714635281 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 H 1 H 0.0000000 0.7429271 * 2 H 0.7429271 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 98.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 98.23% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686979018 -1.1686979018 0.000918805 0.000000000 31 0 2 1 0 -1.1686992941 -0.0000013924 0.000147419 0.000000000 31 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3 2 0 -1.1687164295 -0.0000171354 0.000019607 0.000000000 31 0 4 3 0 -1.1687164301 -0.0000000006 0.000003146 0.000000000 31 0 5 4 0 -1.1687164301 -0.0000000000 0.000000505 0.000000000 31 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687164301 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5656440652 TOTAL ELECTRON NUMBER = 1.9999999813 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 99.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 98.55% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162599 WORDS. STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 99.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 99.31% NSERCH= 3 ENERGY= -1.1687164 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000000 0.0000000 -0.0001312 2 H 1.0 0.0000000 0.0000000 0.0001312 MAXIMUM GRADIENT = 0.0001312 RMS GRADIENT = 0.0000757 NSERCH: 3 E= -1.1687164301 GRAD. MAX= 0.0001312 R.M.S.= 0.0000757 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 0.0000000000 0.0000000000 -0.3714635281 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -0.0000000000 -0.0000000000 0.3714635281 H 1.0 0.0000000000 0.0000000000 -0.3714635281 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 H 2 H 1 H 0.0000000 0.7429271 * 2 H 0.7429271 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 0.7122869530 ELECTRONIC ENERGY = -1.8810033832 TOTAL ENERGY = -1.1687164301 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 -0.4305 0.1032 0.5846 1.1104 A1G A2U A1G A2U 1 H 1 S 0.332452 -0.179937 0.765037 1.112532 2 H 1 S 0.267162 -1.636917 -0.688545 -1.432124 3 H 2 S 0.332452 0.179937 0.765037 -1.112532 4 H 2 S 0.267162 1.636917 -0.688545 1.432124 --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -2.4932174192 TWO ELECTRON ENERGY = 0.6122140360 NUCLEAR REPULSION ENERGY = 0.7122869530 ------------------ TOTAL ENERGY = -1.1687164301 ELECTRON-ELECTRON POTENTIAL ENERGY = 0.6122140360 NUCLEUS-ELECTRON POTENTIAL ENERGY = -3.6357480752 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.7122869530 ------------------ TOTAL POTENTIAL ENERGY = -2.3112470862 TOTAL KINETIC ENERGY = 1.1425306560 VIRIAL RATIO (V/T) = 2.0229190998 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2.000000 1 1.000000 2 1.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.52829 0.49454 2 H 1 S 0.47171 0.50546 3 H 2 S 0.52829 0.49454 4 H 2 S 0.47171 0.50546 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 1 0.5976742 2 0.4023258 0.5976742 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 1.000000 0.000000 1.000000 -0.000000 2 H 1.000000 0.000000 1.000000 -0.000000 ------------------------------- 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 0.743 1.000 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 1.000 1.000 0.000 2 H 1.000 1.000 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 98.64% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1.1687164301 0.000000000E+00 0.000000000E+00-1.311888521E-04 0.000000000E+00 0.000000000E+00 1.311888521E-04 3.396771233E-51 0.000000000E+00 0.000000000E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 98.64% ********************************************************* THE HESSIAN WILL NOW BE COMPUTED AT THE STATIONARY POINT. ********************************************************* --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= F DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. THE VIB 0 GEOMETRY GRADIENT IS UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000000 -0.000131189 2 H 0.000000000 0.000000000 0.000131189 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -1.1687164301 0.000000000E+00 0.000000000E+00-1.311888521E-04 0.000000000E+00 0.000000000E+00 1.311888521E-04 3.396771233E-51 0.000000000E+00 0.000000000E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H 0.010000 0.000000 -0.701964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 98.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 98.67% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686993609 -1.1686993609 0.000037791 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2 1 0 -1.1687164305 -0.0000170696 0.000050089 0.000000000 55 0 3 2 0 -1.1687164344 -0.0000000039 0.000008313 0.000000000 55 0 4 3 0 -1.1687164345 -0.0000000001 0.000001410 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687164345 AFTER 4 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5656394319 TOTAL ELECTRON NUMBER = 1.9999999812 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.44 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 98.97% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 98.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.16 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.05% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000836 0.000000000 -0.000117377 2 H -0.000000836 0.000000000 0.000117377 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -1.1687164345 8.360615582E-07 0.000000000E+00-1.173770704E-04-8.360615582E-07 0.000000000E+00 1.173770704E-04 -1.111768438E-07-1.637618634E-40 1.560843468E-05 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H 0.000000 0.010000 -0.701964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.05% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.1 SECONDS, CPU UTILIZATION IS 99.05% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686993609 -1.1686993609 0.000037791 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2 1 0 -1.1687164305 -0.0000170696 0.000050089 0.000000000 55 0 3 2 0 -1.1687164344 -0.0000000039 0.000008313 0.000000000 55 0 4 3 0 -1.1687164345 -0.0000000001 0.000001410 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687164345 AFTER 4 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5656394319 TOTAL ELECTRON NUMBER = 1.9999999812 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.44 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 98.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.15 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 98.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 98.89% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000836 -0.000117377 2 H 0.000000000 -0.000000836 0.000117377 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -1.1687164345 0.000000000E+00 8.360615582E-07-1.173770704E-04 0.000000000E+00-8.360615582E-07 1.173770704E-04 -2.993760547E-41-1.111768438E-07 1.560843468E-05 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H 0.000000 0.000000 -0.691964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 99.26% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.7 SECONDS, CPU UTILIZATION IS 99.26% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686652079 -1.1686652079 0.001627645 0.000000000 55 0 2 1 0 -1.1686695771 -0.0000043692 0.000263422 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3 2 0 -1.1686960081 -0.0000264310 0.000006159 0.000000000 55 0 4 3 0 -1.1686960081 -0.0000000001 0.000001279 0.000000000 55 0 5 4 0 -1.1686960081 -0.0000000000 0.000000293 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1686960081 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5670357550 TOTAL ELECTRON NUMBER = 1.9999999814 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.44 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.05% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 99.37% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.40% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000000 -0.003975947 2 H 0.000000000 0.000000000 0.003975947 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -1.1686960081 0.000000000E+00 0.000000000E+00-3.975947026E-03 0.000000000E+00 0.000000000E+00 3.975947026E-03 -3.035030112E-41-1.356690510E-40 1.571089052E-05 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H -0.010000 0.000000 -0.701964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.40% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 99.10% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686993609 -1.1686993609 0.000037791 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2 1 0 -1.1687164305 -0.0000170696 0.000050089 0.000000000 55 0 3 2 0 -1.1687164344 -0.0000000039 0.000008313 0.000000000 55 0 4 3 0 -1.1687164345 -0.0000000001 0.000001410 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687164345 AFTER 4 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5656394319 TOTAL ELECTRON NUMBER = 1.9999999812 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 99.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 99.47% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.24% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H -0.000000836 0.000000000 -0.000117377 2 H 0.000000836 0.000000000 0.000117377 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -1.1687164345 -8.360615582E-07 0.000000000E+00-1.173770704E-04 8.360615582E-07 0.000000000E+00 1.173770704E-04 1.111768438E-07-1.338242579E-40 1.560843468E-05 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H 0.000000 -0.010000 -0.701964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 99.50% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686993609 -1.1686993609 0.000037791 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 2 1 0 -1.1687164305 -0.0000170696 0.000050089 0.000000000 55 0 3 2 0 -1.1687164344 -0.0000000039 0.000008313 0.000000000 55 0 4 3 0 -1.1687164345 -0.0000000001 0.000001410 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1687164345 AFTER 4 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5656394319 TOTAL ELECTRON NUMBER = 1.9999999812 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.44 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 99.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.4 SECONDS, CPU UTILIZATION IS 99.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.16 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 99.56% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 99.56% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 -0.000000836 -0.000117377 2 H 0.000000000 0.000000836 0.000117377 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -1.1687164345 0.000000000E+00-8.360615582E-07-1.173770704E-04 0.000000000E+00 8.360615582E-07 1.173770704E-04 -2.993760547E-41 1.111768438E-07 1.560843468E-05 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 H -0.000000 -0.000000 0.701964 2 H 0.000000 0.000000 -0.711964 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 99.56% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 99.35% -------------------------- R-B3LYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 2.00E-05 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 590 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR INTEGRALS SKIPPED 1 0 0 -1.1686871670 -1.1686871670 0.001532847 0.000000000 55 0 2 1 0 -1.1686910314 -0.0000038644 0.000243613 0.000000000 55 0 DFT CODE IS SWITCHING BACK TO THE FINE GRID 3 2 0 -1.1686990422 -0.0000080107 0.000089074 0.000000000 55 0 4 3 0 -1.1686990549 -0.0000000127 0.000014468 0.000000000 55 0 5 4 0 -1.1686990552 -0.0000000004 0.000002387 0.000000000 55 0 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.0, LAST ITERATION= 0.1 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -1.1686990552 AFTER 5 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -0.5642634043 TOTAL ELECTRON NUMBER = 1.9999999811 LZ VALUE ANALYSIS FOR THE MOS ---------------------------------------- MO 1 ( 1) HAS LZ(WEIGHT)= 0.00(100.0%) MO 2 ( 2) HAS LZ(WEIGHT)= 0.00(100.0%) MO 3 ( 3) HAS LZ(WEIGHT)= 0.00(100.0%) MO 4 ( 4) HAS LZ(WEIGHT)= 0.00(100.0%) ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.45 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 99.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 99.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 162593 WORDS. STEP CPU TIME = 0.16 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 99.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 99.61% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000000 0.003584439 2 H 0.000000000 0.000000000 -0.003584439 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -1.1686990552 0.000000000E+00 0.000000000E+00 3.584438617E-03 0.000000000E+00 0.000000000E+00 -3.584438617E-03 -2.972403660E-41-1.328695825E-40 1.560747097E-05 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 99.42% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 H 0.000000000 0.000000000 -0.000131189 2 H 0.000000000 0.000000000 0.000131189 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 H H X Y Z X Y Z 1 H X-0.000084 0.000000 0.000000 0.000084 0.000000-0.000000 Y 0.000000-0.000084-0.000000 0.000000 0.000084 0.000000 Z 0.000000-0.000000 0.378019 0.000000-0.000000-0.378019 2 H X 0.000084 0.000000 0.000000-0.000084 0.000000-0.000000 Y 0.000000 0.000084-0.000000 0.000000-0.000084 0.000000 Z-0.000000 0.000000-0.378019-0.000000 0.000000 0.378019 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z H D/DX -0.000021009 0.000000000 0.000000000 D/DY 0.000000000 -0.000021009 0.000000000 D/DZ 0.000000000 0.000000000 0.000009772 H D/DX -0.000021009 -0.000000000 -0.000000000 D/DY -0.000000000 -0.000021009 0.000000000 D/DZ -0.000000000 -0.000000000 0.000009772 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 H 1.00782 2 H 1.00782 MODES 1 TO 5 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES, E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 2*A2U 0*B2G 0*B2U 2*EG 3*EU EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 1*A1G 0*A1U 0*B1G 0*B1U 0*A2G 0*A2U 0*B2G 0*B2U 0*EG 0*EU FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 66.21 66.21 0.00 0.00 0.00 SYMMETRY: EG EG EU EU EU REDUCED MASS: 1.00783 1.00782 1.00782 1.00782 1.00782 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 H X 0.01631644 0.70416735 0.00000000 0.70435636 -0.00000000 Y 0.70416735 -0.01631644 0.22057896 0.00000000 0.66892660 Z -0.00000000 -0.00000000 0.66892660 -0.00000000 -0.22057896 2 H X -0.01631644 -0.70416735 0.00000000 0.70435636 0.00000000 Y -0.70416735 0.01631644 0.22057896 0.00000000 0.66892660 Z -0.00000000 -0.00000000 0.66892660 0.00000000 -0.22057896 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 1.41973589 -0.00000000 Y 0.00000000 0.00000000 0.44460999 0.00000000 1.34832191 Z -0.00000000 -0.00000000 1.34832191 -0.00000000 -0.44460999 TOTAL 0.00000000 0.00000000 1.41973589 1.41973589 1.41973589 ROT. SAYVETZ X -0.99633645 0.02308636 -0.00000000 0.00000000 0.00000000 Y 0.02308636 0.99633645 -0.00000000 -0.00000000 -0.00000000 Z -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 TOTAL 0.99660389 0.99660389 0.00000000 0.00000000 0.00000000 6 FREQUENCY: 4452.29 SYMMETRY: A1G REDUCED MASS: 1.00783 IR INTENSITY: 0.00000 1 H X -0.00000000 Y 0.00000000 Z -0.70435636 2 H X -0.00000000 Y 0.00000000 Z 0.70435636 TRANS. SAYVETZ X -0.00000000 Y 0.00000000 Z 0.00000000 TOTAL 0.00000000 ROT. SAYVETZ X -0.00000000 Y -0.00000000 Z -0.00000000 TOTAL 0.00000000 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 66.213 EG 1.007825 0.000000 2 66.213 EG 1.007825 0.000000 3 0.000 EU 1.007825 0.000000 4 0.000 EU 1.007825 0.000000 5 0.000 EU 1.007825 0.000000 6 4452.293 A1G 1.007825 0.000000 ------------------------------- 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) 0.00000 0.99322 0.99322 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 0.00000 1815.39790 1815.39790 6 - 6 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.010143 HARTREE/MOLECULE 2226.146330 CM**-1/MOLECULE 6.364878 KCAL/MOL 26.630650 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 1.12480E+05 11.630533 ROT. 1.70946E+00 0.536179 VIB. 1.00000E+00 0.000000 TOT. 1.92281E+05 12.166712 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 -28.831 12.472 20.786 117.487 ROT. 2.479 2.479 -1.329 8.314 8.314 12.772 VIB. 26.631 26.631 26.631 0.000 0.000 0.000 TOTAL 32.828 35.307 -3.530 20.786 29.100 130.259 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 0.000 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 -6.891 2.981 4.968 28.080 ROT. 0.592 0.592 -0.318 1.987 1.987 3.053 VIB. 6.365 6.365 6.365 0.000 0.000 0.000 TOTAL 7.846 8.439 -0.844 4.968 6.955 31.133 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 0.000 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.2 SECONDS, CPU UTILIZATION IS 99.42% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Sep 25 15:27:07 2019 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.817 + 0.376 = 5.193 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-new.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 602 Sep 25 15:27 /scratch/106544/123304.F05 -rw-rw-r--. 1 chemcomp chemcomp 72089600 Sep 25 15:27 /scratch/106544/123304.F10 -rw-rw-r--. 1 chemcomp chemcomp 1299600 Sep 25 15:27 /scratch/106544/123304.F22 Wed Sep 25 15:27:10 UTC 2019 0.172u 0.067s 0:09.08 2.5% 0+0k 8+216io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 106544