----- GAMESS execution script 'rungms' ----- This job is running on host chemcompute-node-0.novalocal under operating system Linux at Sat May 22 09:10:04 UTC 2021 SLURM has assigned the following compute nodes to this run: chemcompute-node-0 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sda1 62903276 15533548 47369728 25% / GAMESS temporary binary files will be written to /scratch/257634 GAMESS supplementary output files will be written to /data/slurm/286506 Copying input file 286506.inp to your run's scratch directory... The generated host list is chemcompute-node-0.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 286506 ****************************************************** * 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 Sat May 22 09:10:04 2021 ECHO OF THE FIRST FEW INPUT CARDS - 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=250 $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> Cnv 3 INPUT CARD> INPUT CARD>Br 35.0 0.00 0.00 0.32 INPUT CARD>C 6.0 -0.00 -0.00 -1.63 INPUT CARD>H 1.0 -1.04 -0.00 -1.97 INPUT CARD> $END 250000000 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 CNV THE ORDER OF THE PRINCIPAL AXIS IS 3 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z BR 35.0 0.0000000000 0.0000000000 0.6047123161 C 6.0 -0.0000000000 -0.0000000000 -3.0802533600 H 1.0 0.9826575136 -1.7020127400 -3.7227601958 H 1.0 0.9826575136 1.7020127400 -3.7227601958 H 1.0 -1.9653150272 -0.0000000000 -3.7227601958 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9500000 * 2.5150944 * 2.5150944 * 2.5150944 * 2 C 1.9500000 * 0.0000000 1.0941663 * 1.0941663 * 1.0941663 * 3 H 2.5150944 * 1.0941663 * 0.0000000 1.8013328 * 1.8013328 * 4 H 2.5150944 * 1.0941663 * 1.8013328 * 0.0000000 1.8013328 * 5 H 2.5150944 * 1.0941663 * 1.8013328 * 1.8013328 * 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) BR 1 S 1 113718.2000000 0.001717696020 1 S 2 17074.4400000 0.013167440157 1 S 3 3889.5760000 0.065045530775 1 S 4 1097.0960000 0.226950502703 1 S 5 352.0624000 0.476835705678 1 S 6 120.7002000 0.358367704268 2 L 7 2471.1380000 0.002243686934 0.003790181843 2 L 8 589.3838000 0.029948529125 0.029959788758 2 L 9 191.8738000 0.125600896330 0.131822794533 2 L 10 72.9533900 -0.000983278571 0.343270785764 2 L 11 30.0583900 -0.601314082428 0.464234480747 2 L 12 12.5292700 -0.491398285640 0.207938691376 3 L 13 109.6411000 -0.005975683203 -0.006907482641 3 L 14 38.5894800 0.055421221885 -0.030414318419 3 L 15 16.3781800 0.268120009121 0.046027247607 3 L 16 7.2218360 -0.154360605251 0.365068881019 3 L 17 3.2636970 -0.720630624515 0.494923174267 3 L 18 1.4654990 -0.331643711282 0.209039389131 4 L 19 2.1036510 0.302902925312 -0.028267138833 4 L 20 0.7547050 -0.215265917988 0.350306485538 4 L 21 0.3005140 -0.963394180505 0.718244570349 5 L 22 0.1090710 1.000000000000 1.000000000000 6 D 23 62.2551400 0.077042284602 6 D 24 17.3128400 0.370738374024 6 D 25 5.6079150 0.709762750271 7 D 26 1.7464860 1.000000000000 8 D 27 0.4366000 1.000000000000 C 9 S 28 3047.5248800 0.001834737132 9 S 29 457.3695180 0.014037322813 9 S 30 103.9486850 0.068842622264 9 S 31 29.2101553 0.232184443216 9 S 32 9.2866630 0.467941348435 9 S 33 3.1639270 0.362311985337 10 L 34 7.8682723 -0.119332419775 0.068999066591 10 L 35 1.8812885 -0.160854151696 0.316423960957 10 L 36 0.5442493 1.143456437840 0.744308290898 11 L 37 0.1687145 1.000000000000 1.000000000000 12 D 38 0.8000000 1.000000000000 H 17 S 39 18.7311370 0.033494604338 17 S 40 2.8253944 0.234726953484 17 S 41 0.6401217 0.813757326146 18 S 42 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 56 NUMBER OF ELECTRONS = 44 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 88.6671180557 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= 250000000 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= 250000000 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 DIIS IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 56 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 CNV, NAXIS= 3, ORDER= 6 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 24 A2 = 0 E = 16 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ----------------------------- 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 ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3200000000 C 6.0 -0.0000000000 -0.0000000000 -1.6300000000 H 1.0 -1.0400000000 -0.0000000000 -1.9700000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3200000000 C 6.0 -0.0000000000 -0.0000000000 -1.6300000000 H 1.0 0.5200000000 -0.9006664199 -1.9700000000 H 1.0 0.5200000000 0.9006664199 -1.9700000000 H 1.0 -1.0400000000 -0.0000000000 -1.9700000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 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 29924 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 22 ORBITALS ARE OCCUPIED ( 15 CORE ORBITALS). 16=?A1 17=?A1 18=E 19=E 20=?A1 21=?E 22=E 23=A1 24=?E 25=?E 26=?A1 27=A1 28=A1 29=A1 30=A1 31=A1 32=A1 ...... 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 = 88.6671180557 MAXIT = 200 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T 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= 431127 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= 0.00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 1595 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 =.141E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1090710000 OF TYPE -P- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 113718.2000000000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000010 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 -2610.9937705402 -2610.9937705402 0.747308279 10.974198860 272764 351 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -2611.6975658986 -0.7037953585 0.100606249 0.100026920 272724 372 3 2 0 -2611.7136738006 -0.0161079019 0.026986150 0.025734431 272507 414 4 3 0 -2611.7169802422 -0.0033064416 0.017231266 0.008054930 272097 456 5 4 0 -2611.7173057312 -0.0003254890 0.004585582 0.001309831 271412 512 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -2613.6125748839 -1.8952691527 0.120487049 0.347633644 272744 357 7 6 0 -2613.6234783220 -0.0109034381 0.054362094 0.025781269 272564 407 8 7 0 -2613.6220218741 0.0014564479 0.048222382 0.031343523 272267 440 9 8 0 -2613.6256720523 -0.0036501782 0.010611132 0.004802234 272122 455 10 9 0 -2613.6258049083 -0.0001328559 0.000300980 0.000097964 270814 557 11 10 0 -2613.6258049559 -0.0000000476 0.000062629 0.000025064 264099 850 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -2613.6230901367 0.0027148192 0.006818037 0.007613905 272753 355 13 12 0 -2613.6231390720 -0.0000489353 0.004726781 0.001217877 270858 553 14 13 0 -2613.6231358903 0.0000031817 0.002527907 0.001458171 269749 599 15 14 0 -2613.6231458064 -0.0000099161 0.000171390 0.000151378 268546 653 16 15 0 -2613.6231458334 -0.0000000270 0.000023933 0.000008422 261870 938 17 16 0 -2613.6231458337 -0.0000000003 0.000006313 0.000002386 255441 1141 18 17 0 -2613.6231458338 -0.0000000001 0.000002525 0.000001047 247673 1329 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 8.1 SECONDS ( 0.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6231458338 AFTER 18 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4984373359 TOTAL ELECTRON NUMBER = 44.0000042102 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -482.8501 -62.5086 -56.3298 -56.3259 -56.3259 A1 A1 A1 E E 1 BR 1 S 0.994958 0.311905 -0.000271 0.000000 0.000000 2 BR 1 S -0.020282 1.027674 -0.000904 0.000000 0.000000 3 BR 1 X -0.000000 0.000000 -0.000000 0.996164 0.000000 4 BR 1 Y -0.000000 0.000000 -0.000000 0.000000 0.996164 5 BR 1 Z -0.000006 0.000865 0.996132 0.000000 0.000000 6 BR 1 S -0.030450 -0.024021 0.000176 0.000000 0.000000 7 BR 1 X -0.000000 0.000000 -0.000000 0.010339 0.000000 8 BR 1 Y -0.000000 0.000000 -0.000000 0.000000 0.010339 9 BR 1 Z 0.000004 0.000042 0.010436 0.000000 0.000000 10 BR 1 S -0.000695 -0.000110 0.000766 0.000000 0.000000 11 BR 1 X -0.000000 0.000000 -0.000000 -0.001923 0.000000 12 BR 1 Y -0.000000 0.000000 -0.000000 0.000000 -0.001923 13 BR 1 Z -0.000009 -0.000019 -0.002156 0.000000 0.000000 14 BR 1 S -0.000094 -0.000106 0.000109 0.000000 0.000000 15 BR 1 X -0.000000 0.000000 -0.000000 0.000854 0.000000 16 BR 1 Y -0.000000 0.000000 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A1 1 BR 1 S 0.000000 0.000000 0.000000 -0.001924 -0.076396 2 BR 1 S 0.000000 0.000000 0.000000 -0.015230 -0.350971 3 BR 1 X 0.000000 -0.000102 0.000000 0.000000 0.000000 4 BR 1 Y 0.000191 0.000000 -0.000102 0.000000 0.000000 5 BR 1 Z 0.000000 0.000000 0.000000 0.007300 -0.003833 6 BR 1 S 0.000000 0.000000 0.000000 0.018052 1.354062 7 BR 1 X 0.000000 0.000271 0.000000 0.000000 0.000000 8 BR 1 Y -0.000669 0.000000 0.000271 0.000000 0.000000 9 BR 1 Z 0.000000 0.000000 0.000000 -0.025490 0.013349 10 BR 1 S 0.000000 0.000000 0.000000 0.067324 10.672568 11 BR 1 X 0.000000 -0.006810 0.000000 0.000000 0.000000 12 BR 1 Y 0.003017 0.000000 -0.006810 0.000000 0.000000 13 BR 1 Z 0.000000 0.000000 0.000000 0.064734 -0.044745 14 BR 1 S 0.000000 0.000000 0.000000 -0.495987 -0.342503 15 BR 1 X 0.000000 0.067896 0.000000 0.000000 0.000000 16 BR 1 Y -0.003214 0.000000 0.067896 0.000000 0.000000 17 BR 1 Z 0.000000 0.000000 0.000000 0.399718 0.018612 18 BR 1 XX 0.000000 0.039890 0.000000 0.410100 0.125795 19 BR 1 YY 0.000000 -0.039890 0.000000 0.410100 0.125795 20 BR 1 ZZ 0.000000 0.000000 0.000000 -0.813700 0.162832 21 BR 1 XY -0.825278 0.000000 -0.046061 0.000000 0.000000 22 BR 1 XZ 0.000000 -0.823065 0.000000 0.000000 0.000000 23 BR 1 YZ 0.045923 0.000000 -0.823065 0.000000 0.000000 24 BR 1 XX 0.000000 -0.059371 0.000000 -0.574985 2.529025 25 BR 1 YY 0.000000 0.059371 0.000000 -0.574985 2.529025 26 BR 1 ZZ 0.000000 0.000000 0.000000 1.317823 2.460326 27 BR 1 XY 1.217145 0.000000 0.068555 0.000000 0.000000 28 BR 1 XZ 0.000000 1.227685 0.000000 0.000000 0.000000 29 BR 1 YZ -0.067799 0.000000 1.227685 0.000000 0.000000 30 BR 1 XX 0.000000 0.027434 0.000000 0.427023 3.444861 31 BR 1 YY 0.000000 -0.027434 0.000000 0.427023 3.444861 32 BR 1 ZZ 0.000000 0.000000 0.000000 -0.711333 3.521212 33 BR 1 XY -0.527295 0.000000 -0.031678 0.000000 0.000000 34 BR 1 XZ 0.000000 -0.580517 0.000000 0.000000 0.000000 35 BR 1 YZ 0.029249 0.000000 -0.580517 0.000000 0.000000 36 C 2 S 0.000000 0.000000 0.000000 0.016987 0.009970 37 C 2 S 0.000000 0.000000 0.000000 -0.418358 0.048411 38 C 2 X 0.000000 0.026340 0.000000 0.000000 0.000000 39 C 2 Y 0.010296 0.000000 0.026340 0.000000 0.000000 40 C 2 Z 0.000000 0.000000 0.000000 0.069474 -0.058440 41 C 2 S 0.000000 0.000000 0.000000 0.412341 -0.133286 42 C 2 X 0.000000 -0.242805 0.000000 0.000000 0.000000 43 C 2 Y -0.027440 0.000000 -0.242805 0.000000 0.000000 44 C 2 Z 0.000000 0.000000 0.000000 0.376297 0.011607 45 C 2 XX 0.000000 0.033367 0.000000 0.098685 0.014232 46 C 2 YY 0.000000 -0.033367 0.000000 0.098685 0.014232 47 C 2 ZZ 0.000000 0.000000 0.000000 0.347724 -0.069291 48 C 2 XY 0.019273 0.000000 -0.038529 0.000000 0.000000 49 C 2 XZ 0.000000 -0.074974 0.000000 0.000000 0.000000 50 C 2 YZ 0.002389 0.000000 -0.074974 0.000000 0.000000 51 H 3 S 0.016210 0.022101 -0.038280 -0.040985 0.005144 52 H 3 S -0.041369 0.052225 -0.090457 0.072283 0.057295 53 H 4 S -0.016210 0.022101 0.038280 -0.040985 0.005144 54 H 4 S 0.041369 0.052225 0.090457 0.072283 0.057295 55 H 5 S 0.000000 -0.044202 0.000000 -0.040985 0.005144 56 H 5 S 0.000000 -0.104450 0.000000 0.072283 0.057295 56 90.3087 A1 1 BR 1 S 0.558224 2 BR 1 S 4.159196 3 BR 1 X 0.000000 4 BR 1 Y 0.000000 5 BR 1 Z -0.001554 6 BR 1 S 27.730275 7 BR 1 X 0.000000 8 BR 1 Y 0.000000 9 BR 1 Z 0.005488 10 BR 1 S 8.648705 11 BR 1 X 0.000000 12 BR 1 Y 0.000000 13 BR 1 Z -0.018842 14 BR 1 S -0.085427 15 BR 1 X 0.000000 16 BR 1 Y 0.000000 17 BR 1 Z 0.013927 18 BR 1 XX 11.512305 19 BR 1 YY 11.512305 20 BR 1 ZZ 11.514935 21 BR 1 XY 0.000000 22 BR 1 XZ 0.000000 23 BR 1 YZ 0.000000 24 BR 1 XX 4.676175 25 BR 1 YY 4.676175 26 BR 1 ZZ 4.667415 27 BR 1 XY 0.000000 28 BR 1 XZ 0.000000 29 BR 1 YZ 0.000000 30 BR 1 XX 2.591319 31 BR 1 YY 2.591319 32 BR 1 ZZ 2.612008 33 BR 1 XY 0.000000 34 BR 1 XZ 0.000000 35 BR 1 YZ 0.000000 36 C 2 S 0.003855 37 C 2 S 0.023509 38 C 2 X 0.000000 39 C 2 Y 0.000000 40 C 2 Z -0.025663 41 C 2 S -0.042831 42 C 2 X 0.000000 43 C 2 Y 0.000000 44 C 2 Z 0.009154 45 C 2 XX 0.004657 46 C 2 YY 0.004657 47 C 2 ZZ -0.034916 48 C 2 XY 0.000000 49 C 2 XZ 0.000000 50 C 2 YZ 0.000000 51 H 3 S 0.001249 52 H 3 S 0.023756 53 H 4 S 0.001249 54 H 4 S 0.023756 55 H 5 S 0.001249 56 H 5 S 0.023756 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 8.24 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.64% --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3811.1044026039 TWO ELECTRON ENERGY = 1108.8141387144 NUCLEAR REPULSION ENERGY = 88.6671180557 ------------------ TOTAL ENERGY = -2613.6231458338 ELECTRON-ELECTRON POTENTIAL ENERGY = 1108.8141387144 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6417.6569553629 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 88.6671180557 ------------------ TOTAL POTENTIAL ENERGY = -5220.1756985928 TOTAL KINETIC ENERGY = 2606.5525527590 VIRIAL RATIO (V/T) = 2.0027126225 --------------------------------------- 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 2.000000 2.000001 1.999995 2.000000 2.000000 2 -0.000000 -0.000000 0.000006 0.000000 0.000000 3 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 5 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000408 2.000000 2.000278 2.000002 2.000002 2 1.998241 -0.000016 -0.000336 -0.000011 -0.000011 3 0.000451 0.000006 0.000019 0.000001 0.000004 4 0.000451 0.000006 0.000019 0.000001 0.000004 5 0.000451 0.000006 0.000019 0.000006 0.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000742 2.000178 2.000178 2.000004 2.000004 2 -0.000710 -0.000219 -0.000219 -0.000000 -0.000000 3 -0.000011 0.000007 0.000020 -0.000001 -0.000002 4 -0.000011 0.000007 0.000020 -0.000001 -0.000002 5 -0.000011 0.000027 0.000000 -0.000003 0.000000 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.264521 0.704584 0.122181 0.122181 1.151056 2 0.616613 0.876935 1.094623 1.094623 0.731478 3 0.039622 0.139494 0.130533 0.391598 0.039156 4 0.039622 0.139494 0.130533 0.391598 0.039156 5 0.039622 0.139494 0.522130 0.000000 0.039156 21 22 2.000000 2.000000 1 1.865447 1.865447 2 0.046338 0.046338 3 0.014703 0.044108 4 0.014703 0.044108 5 0.058810 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 BR 1 S 1.99821 1.99772 2 BR 1 S 1.98662 1.91020 3 BR 1 X 1.99980 1.99858 4 BR 1 Y 1.99980 1.99858 5 BR 1 Z 1.99968 1.99758 6 BR 1 S 1.93265 0.77659 7 BR 1 X 1.99622 1.97408 8 BR 1 Y 1.99622 1.97408 9 BR 1 Z 1.99333 1.95222 10 BR 1 S 1.62184 0.56861 11 BR 1 X 1.40491 1.29847 12 BR 1 Y 1.40491 1.29848 13 BR 1 Z 0.96925 0.85851 14 BR 1 S 0.36320 0.34274 15 BR 1 X 0.58064 0.70344 16 BR 1 Y 0.58064 0.70344 17 BR 1 Z 0.17649 0.35589 18 BR 1 XX 0.95016 1.24600 19 BR 1 YY 0.95016 1.24600 20 BR 1 ZZ 0.94979 1.24625 21 BR 1 XY 1.39055 1.34252 22 BR 1 XZ 1.38901 1.34110 23 BR 1 YZ 1.38901 1.34110 24 BR 1 XX 0.39826 0.57835 25 BR 1 YY 0.39826 0.57835 26 BR 1 ZZ 0.39959 0.58096 27 BR 1 XY 0.58283 0.61494 28 BR 1 XZ 0.58398 0.61624 29 BR 1 YZ 0.58398 0.61624 30 BR 1 XX -0.00420 0.28134 31 BR 1 YY -0.00420 0.28134 32 BR 1 ZZ 0.04252 0.30140 33 BR 1 XY 0.02666 0.04258 34 BR 1 XZ 0.03321 0.04987 35 BR 1 YZ 0.03321 0.04987 36 C 2 S 1.99181 1.97961 37 C 2 S 0.68847 0.37313 38 C 2 X 0.75641 0.67901 39 C 2 Y 0.75641 0.67937 40 C 2 Z 0.53863 0.49335 41 C 2 S 0.70077 0.35726 42 C 2 X 0.37136 0.49217 43 C 2 Y 0.37136 0.49289 44 C 2 Z 0.29730 0.42515 45 C 2 XX 0.00814 0.16255 46 C 2 YY 0.00814 0.16255 47 C 2 ZZ -0.00409 0.14171 48 C 2 XY 0.00696 0.01196 49 C 2 XZ 0.00600 0.01114 50 C 2 YZ 0.00600 0.01117 51 H 3 S 0.52142 0.48174 52 H 3 S 0.27829 0.33888 53 H 4 S 0.52142 0.48174 54 H 4 S 0.27829 0.33888 55 H 5 S 0.52142 0.48310 56 H 5 S 0.27829 0.33901 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 34.9836494 2 0.2398698 5.1402400 3 -0.0421031 0.3745210 0.5242716 4 -0.0421031 0.3745210 -0.0284919 0.5242716 5 -0.0421031 0.3745210 -0.0284919 -0.0284919 0.5242716 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 BR 35.097210 -0.097210 35.063655 -0.063655 2 C 6.503673 -0.503673 6.473007 -0.473007 3 H 0.799706 0.200294 0.820614 0.179386 4 H 0.799706 0.200294 0.820614 0.179386 5 H 0.799706 0.200294 0.822111 0.177889 ------------------------------- 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 1.950 1.000 2 3 1.094 0.934 2 4 1.094 0.934 2 5 1.094 0.934 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 BR 0.987 0.987 -0.000 2 C 3.804 3.804 -0.000 3 H 0.912 0.912 -0.000 4 H 0.912 0.912 -0.000 5 H 0.912 0.912 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 -0.005278 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 -2.029650 2.029650 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.76% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.4 SECONDS, CPU UTILIZATION IS 99.76% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356624 WORDS. STEP CPU TIME = 1.32 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.7 SECONDS, CPU UTILIZATION IS 99.69% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 89855 WORDS. USING 1065375 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 409/ 388 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 4859 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 99.40% NSERCH= 0 ENERGY= -2613.6231458 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BR 35.0 0.0000000 0.0000000 -0.0054470 2 C 6.0 0.0000000 0.0000000 0.0081951 3 H 1.0 0.0016046 -0.0027792 -0.0009160 4 H 1.0 0.0016046 0.0027792 -0.0009160 5 H 1.0 -0.0032092 0.0000000 -0.0009160 MAXIMUM GRADIENT = 0.0081951 RMS GRADIENT = 0.0029467 NSERCH: 0 E= -2613.6231458338 GRAD. MAX= 0.0081951 R.M.S.= 0.0029467 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.015409 RADIUS OF STEP TAKEN= 0.01541 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 -0.0000000000 0.3222575252 C 6.0 -0.0000000000 -0.0000000000 -1.6364348680 H 1.0 -1.0378264579 0.0000000000 -1.9686075524 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 -0.0000000000 0.3222575252 C 6.0 -0.0000000000 -0.0000000000 -1.6364348680 H 1.0 0.5189132289 -0.8987840772 -1.9686075524 H 1.0 0.5189132289 0.8987840772 -1.9686075524 H 1.0 -1.0378264579 0.0000000000 -1.9686075524 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9586924 * 2.5149844 * 2.5149844 * 2.5149844 * 2 C 1.9586924 * 0.0000000 1.0896892 * 1.0896892 * 1.0896892 * 3 H 2.5149844 * 1.0896892 * 0.0000000 1.7975682 * 1.7975682 * 4 H 2.5149844 * 1.0896892 * 1.7975682 * 0.0000000 1.7975682 * 5 H 2.5149844 * 1.0896892 * 1.7975682 * 1.7975682 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 99.30% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 99.40% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6259136606 -2613.6259136606 0.009022717 0.007585838 272610 357 2 1 0 -2613.6259552816 -0.0000416211 0.005824530 0.002121570 271059 529 3 2 0 -2613.6259562963 -0.0000010146 0.003053811 0.001927443 269828 590 4 3 0 -2613.6259720551 -0.0000157588 0.000099746 0.000185670 268785 638 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6231955155 0.0027765396 0.006797610 0.007592034 272610 357 6 5 0 -2613.6232480085 -0.0000524930 0.004875236 0.001219080 270697 556 7 6 0 -2613.6232444990 0.0000035095 0.002618858 0.001471901 269583 602 8 7 0 -2613.6232550170 -0.0000105180 0.000164490 0.000156190 268392 655 9 8 0 -2613.6232550435 -0.0000000266 0.000018576 0.000009223 261626 947 10 9 0 -2613.6232550438 -0.0000000003 0.000003892 0.000001949 254887 1154 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.4 SECONDS ( 0.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232550438 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.5002844144 TOTAL ELECTRON NUMBER = 44.0000037334 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.52 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 99.64% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 99.58% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356624 WORDS. STEP CPU TIME = 1.28 TOTAL CPU TIME = 17.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.8 SECONDS, CPU UTILIZATION IS 99.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.61% NSERCH= 1 ENERGY= -2613.6232550 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BR 35.0 0.0000000 0.0000000 -0.0032951 2 C 6.0 0.0000000 0.0000000 0.0023953 3 H 1.0 0.0003314 -0.0005739 0.0002999 4 H 1.0 0.0003314 0.0005739 0.0002999 5 H 1.0 -0.0006627 0.0000000 0.0002999 MAXIMUM GRADIENT = 0.0032951 RMS GRADIENT = 0.0011010 NSERCH: 1 E= -2613.6232550438 GRAD. MAX= 0.0032951 R.M.S.= 0.0011010 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001092101 PREDICTED ENERGY CHANGE WAS -0.0000848332 RATIO= 1.287 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.020875 RADIUS OF STEP TAKEN= 0.02087 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3298653124 C 6.0 -0.0000000000 -0.0000000000 -1.6352794386 H 1.0 -1.0343044327 0.0000000000 -1.9715286246 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3298653124 C 6.0 -0.0000000000 -0.0000000000 -1.6352794386 H 1.0 0.5171522164 -0.8957339140 -1.9715286246 H 1.0 0.5171522164 0.8957339140 -1.9715286246 H 1.0 -1.0343044327 0.0000000000 -1.9715286246 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9651448 * 2.5231329 * 2.5231329 * 2.5231329 * 2 C 1.9651448 * 0.0000000 1.0875887 * 1.0875887 * 1.0875887 * 3 H 2.5231329 * 1.0875887 * 0.0000000 1.7914678 * 1.7914678 * 4 H 2.5231329 * 1.0875887 * 1.7914678 * 0.0000000 1.7914678 * 5 H 2.5231329 * 1.0875887 * 1.7914678 * 1.7914678 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.61% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.61% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261529229 -2613.6261529229 0.008334168 0.007537704 272468 360 2 1 0 -2613.6262035742 -0.0000506512 0.005247557 0.001393766 270776 543 3 2 0 -2613.6262006651 0.0000029091 0.002854113 0.001567915 269328 611 4 3 0 -2613.6262123713 -0.0000117062 0.000156021 0.000194569 268191 662 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232154510 0.0029969203 0.006878070 0.007526396 272468 360 6 5 0 -2613.6232694069 -0.0000539559 0.005010856 0.001217199 270579 560 7 6 0 -2613.6232656475 0.0000037594 0.002687629 0.001480248 269482 606 8 7 0 -2613.6232766813 -0.0000110337 0.000170147 0.000154234 268247 659 9 8 0 -2613.6232767067 -0.0000000255 0.000020179 0.000009467 261367 953 10 9 0 -2613.6232767071 -0.0000000003 0.000004553 0.000002043 254896 1153 11 10 0 -2613.6232767072 -0.0000000001 0.000002004 0.000000759 244909 1384 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232767072 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.5003469406 TOTAL ELECTRON NUMBER = 44.0000033675 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.60 TOTAL CPU TIME = 25.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 99.57% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 25.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 99.57% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356624 WORDS. STEP CPU TIME = 1.28 TOTAL CPU TIME = 27.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.1 SECONDS, CPU UTILIZATION IS 99.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 99.60% NSERCH= 2 ENERGY= -2613.6232767 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BR 35.0 0.0000000 0.0000000 -0.0005384 2 C 6.0 0.0000000 0.0000000 0.0008285 3 H 1.0 -0.0005298 0.0009177 -0.0000967 4 H 1.0 -0.0005298 -0.0009177 -0.0000967 5 H 1.0 0.0010596 0.0000000 -0.0000967 MAXIMUM GRADIENT = 0.0010596 RMS GRADIENT = 0.0005399 NSERCH: 2 E= -2613.6232767072 GRAD. MAX= 0.0010596 R.M.S.= 0.0005399 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000216633 PREDICTED ENERGY CHANGE WAS -0.0000301712 RATIO= 0.718 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009783 RADIUS OF STEP TAKEN= 0.00978 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3291809917 C 6.0 -0.0000000000 -0.0000000000 -1.6383666728 H 1.0 -1.0363093501 0.0000000000 -1.9702714396 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3291809917 C 6.0 -0.0000000000 -0.0000000000 -1.6383666728 H 1.0 0.5181546751 -0.8974702234 -1.9702714396 H 1.0 0.5181546751 0.8974702234 -1.9702714396 H 1.0 -1.0363093501 0.0000000000 -1.9702714396 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9675477 * 2.5221853 * 2.5221853 * 2.5221853 * 2 C 1.9675477 * 0.0000000 1.0881626 * 1.0881626 * 1.0881626 * 3 H 2.5221853 * 1.0881626 * 0.0000000 1.7949404 * 1.7949404 * 4 H 2.5221853 * 1.0881626 * 1.7949404 * 0.0000000 1.7949404 * 5 H 2.5221853 * 1.0881626 * 1.7949404 * 1.7949404 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 99.56% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.4 SECONDS, CPU UTILIZATION IS 99.56% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261477782 -2613.6261477782 0.006700717 0.007571523 272430 360 2 1 0 -2613.6261998524 -0.0000520742 0.004091259 0.000937347 270606 553 3 2 0 -2613.6261972916 0.0000025609 0.002319596 0.001197444 269159 617 4 3 0 -2613.6262047180 -0.0000074265 0.000151680 0.000136701 267926 676 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232231052 0.0029816128 0.006909600 0.007580616 272430 360 6 5 0 -2613.6232781522 -0.0000550470 0.005099988 0.001232674 270520 561 7 6 0 -2613.6232742466 0.0000039056 0.002730397 0.001507459 269438 607 8 7 0 -2613.6232856123 -0.0000113657 0.000170703 0.000156541 268208 659 9 8 0 -2613.6232856380 -0.0000000257 0.000019324 0.000009547 261441 950 10 9 0 -2613.6232856384 -0.0000000003 0.000004333 0.000001939 254733 1157 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232856384 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4993976734 TOTAL ELECTRON NUMBER = 44.0000031503 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.60 TOTAL CPU TIME = 33.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.0 SECONDS, CPU UTILIZATION IS 99.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 33.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.1 SECONDS, CPU UTILIZATION IS 99.59% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356624 WORDS. STEP CPU TIME = 1.26 TOTAL CPU TIME = 35.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.3 SECONDS, CPU UTILIZATION IS 99.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.6 SECONDS, CPU UTILIZATION IS 99.58% NSERCH= 3 ENERGY= -2613.6232856 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BR 35.0 0.0000000 0.0000000 -0.0003013 2 C 6.0 0.0000000 0.0000000 -0.0003232 3 H 1.0 -0.0002092 0.0003623 0.0002082 4 H 1.0 -0.0002092 -0.0003623 0.0002082 5 H 1.0 0.0004183 0.0000000 0.0002082 MAXIMUM GRADIENT = 0.0004183 RMS GRADIENT = 0.0002381 NSERCH: 3 E= -2613.6232856384 GRAD. MAX= 0.0004183 R.M.S.= 0.0002381 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000089312 PREDICTED ENERGY CHANGE WAS -0.0000084353 RATIO= 1.059 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001978 RADIUS OF STEP TAKEN= 0.00198 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3297182192 C 6.0 -0.0000000000 -0.0000000000 -1.6381688041 H 1.0 -1.0367519795 0.0000000000 -1.9705164717 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3297182192 C 6.0 -0.0000000000 -0.0000000000 -1.6381688041 H 1.0 0.5183759898 -0.8978535517 -1.9705164717 H 1.0 0.5183759898 0.8978535517 -1.9705164717 H 1.0 -1.0367519795 0.0000000000 -1.9705164717 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9678870 * 2.5230803 * 2.5230803 * 2.5230803 * 2 C 1.9678870 * 0.0000000 1.0887193 * 1.0887193 * 1.0887193 * 3 H 2.5230803 * 1.0887193 * 0.0000000 1.7957071 * 1.7957071 * 4 H 2.5230803 * 1.0887193 * 1.7957071 * 0.0000000 1.7957071 * 5 H 2.5230803 * 1.0887193 * 1.7957071 * 1.7957071 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.6 SECONDS, CPU UTILIZATION IS 99.58% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.6 SECONDS, CPU UTILIZATION IS 99.58% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261640463 -2613.6261640463 0.006679526 0.007581932 272418 360 2 1 0 -2613.6262210477 -0.0000570014 0.004602199 0.001020890 270515 561 3 2 0 -2613.6262176680 0.0000033798 0.002519652 0.001311395 269299 616 4 3 0 -2613.6262266368 -0.0000089688 0.000185239 0.000150986 267947 672 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232241701 0.0030024667 0.006910097 0.007586617 272418 360 6 5 0 -2613.6232792763 -0.0000551063 0.005098560 0.001231701 270503 562 7 6 0 -2613.6232753568 0.0000039195 0.002729472 0.001509214 269433 607 8 7 0 -2613.6232867062 -0.0000113494 0.000172634 0.000155715 268197 660 9 8 0 -2613.6232867319 -0.0000000257 0.000020378 0.000009422 261438 950 10 9 0 -2613.6232867323 -0.0000000003 0.000004756 0.000002016 254784 1154 11 10 0 -2613.6232867323 -0.0000000001 0.000002045 0.000000756 244324 1392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.1, LAST ITERATION= 1.0 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232867323 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988295135 TOTAL ELECTRON NUMBER = 44.0000031455 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.59 TOTAL CPU TIME = 43.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.3 SECONDS, CPU UTILIZATION IS 99.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 43.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.3 SECONDS, CPU UTILIZATION IS 99.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356624 WORDS. STEP CPU TIME = 1.27 TOTAL CPU TIME = 44.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.6 SECONDS, CPU UTILIZATION IS 99.55% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.30 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 99.55% NSERCH= 4 ENERGY= -2613.6232867 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 BR 35.0 0.0000000 0.0000000 -0.0001464 2 C 6.0 0.0000000 0.0000000 -0.0000347 3 H 1.0 -0.0000358 0.0000620 0.0000604 4 H 1.0 -0.0000358 -0.0000620 0.0000604 5 H 1.0 0.0000715 0.0000000 0.0000604 MAXIMUM GRADIENT = 0.0001464 RMS GRADIENT = 0.0000571 NSERCH: 4 E= -2613.6232867323 GRAD. MAX= 0.0001464 R.M.S.= 0.0000571 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3297182192 C 6.0 -0.0000000000 -0.0000000000 -1.6381688041 H 1.0 -1.0367519795 0.0000000000 -1.9705164717 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ BR 35.0 0.0000000000 0.0000000000 0.3297182192 C 6.0 -0.0000000000 -0.0000000000 -1.6381688041 H 1.0 0.5183759898 -0.8978535517 -1.9705164717 H 1.0 0.5183759898 0.8978535517 -1.9705164717 H 1.0 -1.0367519795 0.0000000000 -1.9705164717 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 BR 2 C 3 H 4 H 5 H 1 BR 0.0000000 1.9678870 * 2.5230803 * 2.5230803 * 2.5230803 * 2 C 1.9678870 * 0.0000000 1.0887193 * 1.0887193 * 1.0887193 * 3 H 2.5230803 * 1.0887193 * 0.0000000 1.7957071 * 1.7957071 * 4 H 2.5230803 * 1.0887193 * 1.7957071 * 0.0000000 1.7957071 * 5 H 2.5230803 * 1.0887193 * 1.7957071 * 1.7957071 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 88.1255169654 ELECTRONIC ENERGY = -2701.7488036977 TOTAL ENERGY = -2613.6232867323 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -482.8498 -62.5082 -56.3294 -56.3255 -56.3255 A1 A1 A1 E E 1 BR 1 S -0.994958 0.311905 0.000268 0.000000 0.000000 2 BR 1 S 0.020282 1.027675 0.000895 0.000000 0.000000 3 BR 1 X 0.000000 0.000000 0.000000 0.996164 0.000000 4 BR 1 Y 0.000000 0.000000 0.000000 0.000000 0.996164 5 BR 1 Z 0.000005 0.000856 -0.996134 0.000000 0.000000 6 BR 1 S 0.030450 -0.024018 -0.000169 0.000000 0.000000 7 BR 1 X 0.000000 0.000000 0.000000 0.010338 0.000000 8 BR 1 Y 0.000000 0.000000 0.000000 0.000000 0.010338 9 BR 1 Z -0.000004 0.000042 -0.010433 0.000000 0.000000 10 BR 1 S 0.000696 -0.000110 -0.000735 0.000000 0.000000 11 BR 1 X 0.000000 0.000000 0.000000 -0.001923 0.000000 12 BR 1 Y 0.000000 0.000000 0.000000 0.000000 -0.001923 13 BR 1 Z 0.000008 -0.000019 0.002143 0.000000 0.000000 14 BR 1 S 0.000094 -0.000106 -0.000089 0.000000 0.000000 15 BR 1 X 0.000000 0.000000 0.000000 0.000855 0.000000 16 BR 1 Y 0.000000 0.000000 0.000000 0.000000 0.000855 17 BR 1 Z 0.000006 0.000023 -0.000733 0.000000 0.000000 18 BR 1 XX 0.014700 -0.019973 -0.000093 -0.000001 0.000000 19 BR 1 YY 0.014700 -0.019973 -0.000093 0.000001 0.000000 20 BR 1 ZZ 0.014698 -0.020059 -0.000024 0.000000 0.000000 21 BR 1 XY 0.000000 0.000000 0.000000 0.000000 0.000001 22 BR 1 XZ 0.000000 0.000000 0.000000 -0.000062 0.000000 23 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000062 24 BR 1 XX 0.002780 -0.001905 -0.000169 0.000001 0.000000 25 BR 1 YY 0.002780 -0.001905 -0.000169 -0.000001 0.000000 26 BR 1 ZZ 0.002786 -0.001879 -0.000101 0.000000 0.000000 27 BR 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000002 28 BR 1 XZ 0.000000 0.000000 0.000000 0.000021 0.000000 29 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000021 30 BR 1 XX 0.000094 0.000053 -0.000248 -0.000003 0.000000 31 BR 1 YY 0.000094 0.000053 -0.000248 0.000003 0.000000 32 BR 1 ZZ 0.000079 0.000042 -0.000529 0.000000 0.000000 33 BR 1 XY 0.000000 0.000000 0.000000 0.000000 0.000004 34 BR 1 XZ 0.000000 0.000000 0.000000 -0.000008 0.000000 35 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000008 36 C 2 S -0.000001 0.000000 -0.000048 0.000000 0.000000 37 C 2 S -0.000016 0.000007 -0.000364 0.000000 0.000000 38 C 2 X 0.000000 0.000000 0.000000 -0.000006 0.000000 39 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.000006 40 C 2 Z 0.000007 -0.000004 0.000076 0.000000 0.000000 41 C 2 S 0.000033 -0.000010 0.001014 0.000000 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000056 0.000000 43 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000056 44 C 2 Z 0.000008 0.000012 0.000270 0.000000 0.000000 45 C 2 XX -0.000001 0.000001 -0.000120 -0.000008 0.000000 46 C 2 YY -0.000001 0.000001 -0.000120 0.000008 0.000000 47 C 2 ZZ 0.000015 -0.000008 0.000263 0.000000 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000009 49 C 2 XZ 0.000000 0.000000 0.000000 0.000025 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000025 51 H 3 S -0.000002 -0.000001 -0.000019 0.000009 -0.000015 52 H 3 S -0.000009 0.000014 -0.000265 -0.000084 0.000145 53 H 4 S -0.000002 -0.000001 -0.000019 0.000009 0.000015 54 H 4 S -0.000009 0.000014 -0.000265 -0.000084 -0.000145 55 H 5 S -0.000002 -0.000001 -0.000019 -0.000017 0.000000 56 H 5 S -0.000009 0.000014 -0.000265 0.000168 0.000000 6 7 8 9 10 -10.2406 -8.6952 -6.5256 -6.5123 -6.5123 A1 A1 A1 E E 1 BR 1 S -0.000000 -0.124311 -0.000647 0.000000 0.000000 2 BR 1 S -0.000009 -0.479813 -0.002543 0.000000 0.000000 3 BR 1 X 0.000000 0.000000 0.000000 0.408471 0.000000 4 BR 1 Y 0.000000 0.000000 0.000000 0.000000 0.408471 5 BR 1 Z 0.000013 -0.002001 0.408333 0.000000 0.000000 6 BR 1 S -0.000036 1.072329 0.005696 0.000000 0.000000 7 BR 1 X 0.000000 0.000000 0.000000 -1.071594 0.000000 8 BR 1 Y 0.000000 0.000000 0.000000 0.000000 -1.071594 9 BR 1 Z -0.000049 0.005194 -1.071013 0.000000 0.000000 10 BR 1 S 0.000182 -0.001993 0.002519 0.000000 0.000000 11 BR 1 X 0.000000 0.000000 0.000000 -0.015852 0.000000 12 BR 1 Y 0.000000 0.000000 0.000000 0.000000 -0.015852 13 BR 1 Z 0.000491 0.000394 -0.017611 0.000000 0.000000 14 BR 1 S -0.002106 0.001746 0.000161 0.000000 0.000000 15 BR 1 X 0.000000 0.000000 0.000000 0.004275 0.000000 16 BR 1 Y 0.000000 0.000000 0.000000 0.000000 0.004275 17 BR 1 Z 0.001413 -0.000248 0.004291 0.000000 0.000000 18 BR 1 XX -0.000009 -0.004767 -0.000850 0.000002 0.000000 19 BR 1 YY -0.000009 -0.004767 -0.000850 -0.000002 0.000000 20 BR 1 ZZ -0.000005 -0.006229 0.001565 0.000000 0.000000 21 BR 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000003 22 BR 1 XZ 0.000000 0.000000 0.000000 0.001473 0.000000 23 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 0.001473 24 BR 1 XX 0.000033 -0.006397 0.000209 0.000010 0.000000 25 BR 1 YY 0.000033 -0.006397 0.000209 -0.000010 0.000000 26 BR 1 ZZ 0.000025 -0.007930 0.001523 0.000000 0.000000 27 BR 1 XY 0.000000 0.000000 0.000000 0.000000 -0.000011 28 BR 1 XZ 0.000000 0.000000 0.000000 0.001123 0.000000 29 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 0.001123 30 BR 1 XX 0.000176 -0.002855 0.000888 -0.000012 0.000000 31 BR 1 YY 0.000176 -0.002855 0.000888 0.000012 0.000000 32 BR 1 ZZ -0.000138 -0.002858 0.001979 0.000000 0.000000 33 BR 1 XY 0.000000 0.000000 0.000000 0.000000 0.000014 34 BR 1 XZ 0.000000 0.000000 0.000000 -0.000001 0.000000 35 BR 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.000001 36 C 2 S -0.992904 0.000006 0.000116 0.000000 0.000000 37 C 2 S -0.049446 -0.000131 0.001156 0.000000 0.000000 38 C 2 X 0.000000 0.000000 0.000000 0.000010 0.000000 39 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000010 40 C 2 Z -0.000563 0.000073 -0.000411 0.000000 0.000000 41 C 2 S 0.014301 0.000374 -0.003629 0.000000 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.000259 0.000000 43 C 2 Y 0.000000 0.000000 0.000000 0.000000 0.000259 44 C 2 Z 0.000712 -0.000085 -0.000869 0.000000 0.000000 45 C 2 XX 0.009100 -0.000029 0.000308 -0.000032 0.000000 46 C 2 YY 0.009100 -0.000029 0.000308 0.000032 0.000000 47 C 2 ZZ 0.009421 0.000101 -0.000778 0.000000 0.000000 48 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000037 49 C 2 XZ 0.000000 0.000000 0.000000 0.000125 0.000000 50 C 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000125 51 H 3 S 0.000128 -0.000005 0.000138 0.000025 -0.000043 52 H 3 S -0.002343 -0.000220 0.001094 -0.000355 0.000615 53 H 4 S 0.000128 -0.000005 0.000138 0.000025 0.000043 54 H 4 S -0.002343 -0.000220 0.001094 -0.000355 -0.000615 55 H 5 S 0.000128 -0.000005 0.000138 -0.000050 0.000000 56 H 5 S -0.002343 -0.000220 0.001094 0.000710 0.000000 11 12 13 14 15 -2.6190 -2.6152 -2.6152 -2.6047 -2.6047 A1 E E E E 1 BR 1 S 0.000386 0.000000 0.000000 0.000000 0.000000 2 BR 1 S 0.001338 0.000000 0.000000 0.000000 0.000000 3 BR 1 X 0.000000 0.000984 0.000000 0.000002 0.000000 4 BR 1 Y 0.000000 0.000000 0.000984 0.000000 0.000002 5 BR 1 Z 0.001143 0.000000 0.000000 0.000000 0.000000 6 BR 1 S -0.004370 0.000000 0.000000 0.000000 0.000000 7 BR 1 X 0.000000 -0.002789 0.000000 -0.000004 0.000000 8 BR 1 Y 0.000000 0.000000 -0.002789 0.000000 -0.000004 9 BR 1 Z -0.003299 0.000000 0.000000 0.000000 0.000000 10 BR 1 S 0.000865 0.000000 0.000000 0.000000 0.000000 11 BR 1 X 0.000000 0.000922 0.000000 -0.000030 0.000000 12 BR 1 Y 0.000000 0.000000 0.000922 0.000000 -0.000030 13 BR 1 Z 0.001838 0.000000 0.000000 0.000000 0.000000 14 BR 1 S -0.010461 0.000000 0.000000 0.000000 0.000000 15 BR 1 X 0.000000 0.001168 0.000000 -0.000042 0.000000 16 BR 1 Y 0.000000 0.000000 0.001168 0.000000 -0.000042 17 BR 1 Z 0.008570 0.000000 0.000000 0.000000 0.000000 18 BR 1 XX 0.373479 -0.000145 0.000000 -0.647791 0.000000 19 BR 1 YY 0.373479 0.000145 0.000000 0.647791 0.000000 20 BR 1 ZZ -0.747041 0.000000 0.000000 0.000000 0.000000 21 BR 1 XY 0.000000 0.000000 0.000168 0.000000 0.748005 22 BR 1 XZ 0.000000 -0.747316 0.000000 0.000170 0.000000 23 BR 1 YZ 0.000000 0.000000 -0.747316 0.000000 0.000170 24 BR 1 XX 0.193250 -0.000084 0.000000 -0.335407 0.000000 25 BR 1 YY 0.193250 0.000084 0.000000 0.335407 0.000000 26 BR 1 ZZ -0.387798 0.000000 0.000000 0.000000 0.000000 27 BR 1 XY 0.000000 0.000000 0.000097 0.000000 0.387295 28 BR 1 XZ 0.000000 -0.387781 0.000000 0.000073 0.000000 29 BR 1 YZ 0.000000 0.000000 -0.387781 0.000000 0.000073 30 BR 1 XX 0.026266 0.000025 0.000000 -0.040847 0.000000 31 BR 1 YY 0.026266 -0.000025 0.000000 0.040847 0.000000 32 BR 1 ZZ -0.050858 0.000000 0.000000 0.000000 0.000000 33 BR 1 XY 0.000000 0.000000 -0.000029 0.000000 0.047166 34 BR 1 XZ 0.000000 -0.048430 0.000000 0.000076 0.000000 35 BR 1 YZ 0.000000 0.000000 -0.048430 0.000000 0.000076 36 C 2 S 0.000411 0.000000 0.000000 0.000000 0.000000 37 C 2 S -0.003127 0.000000 0.000000 0.000000 0.000000 38 C 2 X 0.000000 0.000802 0.000000 -0.000168 0.000000 39 C 2 Y 0.000000 0.000000 0.000802 0.000000 -0.000168 40 C 2 Z -0.000501 0.000000 0.000000 0.000000 0.000000 41 C 2 S 0.011050 0.000000 0.000000 0.000000 0.000000 42 C 2 X 0.000000 -0.005348 0.000000 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-1.008774 0.868442 53 H 4 S 0.048186 0.083460 0.013713 -0.044338 0.062076 54 H 4 S 0.062738 0.108665 0.151203 -1.008774 0.868442 55 H 5 S -0.096371 0.000000 0.013713 -0.044338 -0.124151 56 H 5 S -0.125475 0.000000 0.151203 -1.008774 -1.736884 26 27 28 29 30 0.1444 0.2377 0.3349 0.3454 0.3454 E A1 A1 E E 1 BR 1 S 0.000000 0.013555 -0.000291 0.000000 0.000000 2 BR 1 S 0.000000 0.110186 -0.016850 0.000000 0.000000 3 BR 1 X 0.000000 0.000000 0.000000 -0.102263 0.000000 4 BR 1 Y -0.001797 0.000000 0.000000 0.000000 -0.102263 5 BR 1 Z 0.000000 -0.029723 -0.094158 0.000000 0.000000 6 BR 1 S 0.000000 -0.017955 -0.035476 0.000000 0.000000 7 BR 1 X 0.000000 0.000000 0.000000 0.352915 0.000000 8 BR 1 Y 0.006445 0.000000 0.000000 0.000000 0.352915 9 BR 1 Z 0.000000 0.101280 0.325330 0.000000 0.000000 10 BR 1 S 0.000000 0.567611 -0.120207 0.000000 0.000000 11 BR 1 X 0.000000 0.000000 0.000000 -1.216403 0.000000 12 BR 1 Y -0.037529 0.000000 0.000000 0.000000 -1.216403 13 BR 1 Z 0.000000 -0.285237 -1.157468 0.000000 0.000000 14 BR 1 S 0.000000 2.266285 -0.731694 0.000000 0.000000 15 BR 1 X 0.000000 0.000000 0.000000 1.321358 0.000000 16 BR 1 Y 0.236264 0.000000 0.000000 0.000000 1.321358 17 BR 1 Z 0.000000 -0.156381 1.668806 0.000000 0.000000 18 BR 1 XX 0.000000 -0.012736 0.022934 -0.003595 0.000000 19 BR 1 YY 0.000000 -0.012736 0.022934 0.003595 0.000000 20 BR 1 ZZ 0.000000 0.052713 -0.055597 0.000000 0.000000 21 BR 1 XY -0.011722 0.000000 0.000000 0.000000 0.004151 22 BR 1 XZ 0.000000 0.000000 0.000000 -0.009525 0.000000 23 BR 1 YZ -0.030499 0.000000 0.000000 0.000000 -0.009525 24 BR 1 XX 0.000000 -0.127933 0.027382 -0.001395 0.000000 25 BR 1 YY 0.000000 -0.127933 0.027382 0.001395 0.000000 26 BR 1 ZZ 0.000000 -0.113684 0.013908 0.000000 0.000000 27 BR 1 XY -0.004374 0.000000 0.000000 0.000000 0.001611 28 BR 1 XZ 0.000000 0.000000 0.000000 -0.002245 0.000000 29 BR 1 YZ -0.005509 0.000000 0.000000 0.000000 -0.002245 30 BR 1 XX 0.000000 -0.408360 0.029349 0.014177 0.000000 31 BR 1 YY 0.000000 -0.408360 0.029349 -0.014177 0.000000 32 BR 1 ZZ 0.000000 -0.586142 0.242839 0.000000 0.000000 33 BR 1 XY 0.039497 0.000000 0.000000 0.000000 -0.016370 34 BR 1 XZ 0.000000 0.000000 0.000000 0.034406 0.000000 35 BR 1 YZ 0.063894 0.000000 0.000000 0.000000 0.034406 36 C 2 S 0.000000 -0.032855 0.031257 0.000000 0.000000 37 C 2 S 0.000000 0.053563 -0.228052 0.000000 0.000000 38 C 2 X 0.000000 0.000000 0.000000 0.024099 0.000000 39 C 2 Y -0.392936 0.000000 0.000000 0.000000 0.024099 40 C 2 Z 0.000000 -0.205760 0.008700 0.000000 0.000000 41 C 2 S 0.000000 0.494414 0.271156 0.000000 0.000000 42 C 2 X 0.000000 0.000000 0.000000 0.070518 0.000000 43 C 2 Y -1.358273 0.000000 0.000000 0.000000 0.070518 44 C 2 Z 0.000000 -0.434393 0.213758 0.000000 0.000000 45 C 2 XX 0.000000 0.003336 -0.041377 0.015044 0.000000 46 C 2 YY 0.000000 0.003336 -0.041377 -0.015044 0.000000 47 C 2 ZZ 0.000000 -0.001999 0.065035 0.000000 0.000000 48 C 2 XY 0.018444 0.000000 0.000000 0.000000 -0.017371 49 C 2 XZ 0.000000 0.000000 0.000000 0.004537 0.000000 50 C 2 YZ -0.011826 0.000000 0.000000 0.000000 0.004537 51 H 3 S -0.107518 -0.026373 -0.038272 -0.037616 0.065153 52 H 3 S -1.504185 -0.516666 0.366506 -0.119338 0.206700 53 H 4 S 0.107518 -0.026373 -0.038272 -0.037616 -0.065153 54 H 4 S 1.504185 -0.516666 0.366506 -0.119338 -0.206700 55 H 5 S 0.000000 -0.026373 -0.038272 0.075232 0.000000 56 H 5 S 0.000000 -0.516666 0.366506 0.238676 0.000000 31 32 0.4753 0.4753 E E 1 BR 1 S 0.000000 0.000000 2 BR 1 S 0.000000 0.000000 3 BR 1 X -0.003140 0.000000 4 BR 1 Y 0.000000 -0.003140 5 BR 1 Z 0.000000 0.000000 6 BR 1 S 0.000000 0.000000 7 BR 1 X 0.010423 0.000000 8 BR 1 Y 0.000000 0.010423 9 BR 1 Z 0.000000 0.000000 10 BR 1 S 0.000000 0.000000 11 BR 1 X -0.008762 0.000000 12 BR 1 Y 0.000000 -0.008762 13 BR 1 Z 0.000000 0.000000 14 BR 1 S 0.000000 0.000000 15 BR 1 X -0.252844 0.000000 16 BR 1 Y 0.000000 -0.252844 17 BR 1 Z 0.000000 0.000000 18 BR 1 XX -0.007107 0.000000 19 BR 1 YY 0.007107 0.000000 20 BR 1 ZZ 0.000000 0.000000 21 BR 1 XY 0.000000 0.008206 22 BR 1 XZ 0.146669 0.000000 23 BR 1 YZ 0.000000 0.146669 24 BR 1 XX -0.002793 0.000000 25 BR 1 YY 0.002793 0.000000 26 BR 1 ZZ 0.000000 0.000000 27 BR 1 XY 0.000000 0.003225 28 BR 1 XZ 0.041816 0.000000 29 BR 1 YZ 0.000000 0.041816 30 BR 1 XX 0.030511 0.000000 31 BR 1 YY -0.030511 0.000000 32 BR 1 ZZ 0.000000 0.000000 33 BR 1 XY 0.000000 -0.035232 34 BR 1 XZ -0.532575 0.000000 35 BR 1 YZ 0.000000 -0.532575 36 C 2 S 0.000000 0.000000 37 C 2 S 0.000000 0.000000 38 C 2 X -0.621174 0.000000 39 C 2 Y 0.000000 -0.621174 40 C 2 Z 0.000000 0.000000 41 C 2 S 0.000000 0.000000 42 C 2 X 1.018658 0.000000 43 C 2 Y 0.000000 1.018658 44 C 2 Z 0.000000 0.000000 45 C 2 XX 0.053316 0.000000 46 C 2 YY -0.053316 0.000000 47 C 2 ZZ 0.000000 0.000000 48 C 2 XY 0.000000 -0.061564 49 C 2 XZ 0.074920 0.000000 50 C 2 YZ 0.000000 0.074920 51 H 3 S -0.185229 0.320827 52 H 3 S 0.001100 -0.001906 53 H 4 S -0.185229 -0.320827 54 H 4 S 0.001100 0.001906 55 H 5 S 0.370459 0.000000 56 H 5 S -0.002201 0.000000 --------------------------------------------------------------------- PROPERTIES FOR THE B3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -3810.0333918080 TWO ELECTRON ENERGY = 1108.2845881103 NUCLEAR REPULSION ENERGY = 88.1255169654 ------------------ TOTAL ENERGY = -2613.6232867323 ELECTRON-ELECTRON POTENTIAL ENERGY = 1108.2845881103 NUCLEUS-ELECTRON POTENTIAL ENERGY = -6416.5871761371 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 88.1255169654 ------------------ TOTAL POTENTIAL ENERGY = -5220.1770710614 TOTAL KINETIC ENERGY = 2606.5537843291 VIRIAL RATIO (V/T) = 2.0027122028 --------------------------------------- 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 2.000000 2.000001 1.999995 2.000000 2.000000 2 -0.000000 -0.000000 0.000006 0.000000 0.000000 3 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 4 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 5 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000395 1.999997 2.000257 2.000001 2.000001 2 1.998228 -0.000013 -0.000315 -0.000010 -0.000010 3 0.000459 0.000005 0.000019 0.000001 0.000004 4 0.000459 0.000005 0.000019 0.000001 0.000004 5 0.000459 0.000005 0.000019 0.000006 0.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000734 2.000170 2.000170 2.000004 2.000004 2 -0.000702 -0.000210 -0.000210 -0.000000 -0.000000 3 -0.000010 0.000007 0.000020 -0.000001 -0.000002 4 -0.000010 0.000007 0.000020 -0.000001 -0.000002 5 -0.000010 0.000026 0.000000 -0.000003 0.000000 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.255171 0.714096 0.112512 0.112512 1.154360 2 0.620325 0.870016 1.098222 1.098222 0.733701 3 0.041501 0.138629 0.131544 0.394633 0.037313 4 0.041501 0.138629 0.131544 0.394633 0.037313 5 0.041501 0.138629 0.526177 0.000000 0.037313 21 22 2.000000 2.000000 1 1.875895 1.875895 2 0.043333 0.043333 3 0.013462 0.040386 4 0.013462 0.040386 5 0.053848 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 BR 1 S 1.99822 1.99772 2 BR 1 S 1.98662 1.91022 3 BR 1 X 1.99980 1.99858 4 BR 1 Y 1.99980 1.99858 5 BR 1 Z 1.99968 1.99758 6 BR 1 S 1.93265 0.77662 7 BR 1 X 1.99622 1.97406 8 BR 1 Y 1.99622 1.97406 9 BR 1 Z 1.99333 1.95219 10 BR 1 S 1.62230 0.56947 11 BR 1 X 1.40411 1.29794 12 BR 1 Y 1.40411 1.29795 13 BR 1 Z 0.96694 0.85734 14 BR 1 S 0.36317 0.34323 15 BR 1 X 0.58263 0.70552 16 BR 1 Y 0.58263 0.70552 17 BR 1 Z 0.18209 0.36003 18 BR 1 XX 0.95018 1.24604 19 BR 1 YY 0.95018 1.24604 20 BR 1 ZZ 0.94977 1.24623 21 BR 1 XY 1.39056 1.34254 22 BR 1 XZ 1.38902 1.34111 23 BR 1 YZ 1.38902 1.34111 24 BR 1 XX 0.39828 0.57842 25 BR 1 YY 0.39828 0.57842 26 BR 1 ZZ 0.39964 0.58106 27 BR 1 XY 0.58282 0.61493 28 BR 1 XZ 0.58397 0.61622 29 BR 1 YZ 0.58397 0.61622 30 BR 1 XX -0.00417 0.28169 31 BR 1 YY -0.00417 0.28169 32 BR 1 ZZ 0.04205 0.30140 33 BR 1 XY 0.02665 0.04257 34 BR 1 XZ 0.03279 0.04934 35 BR 1 YZ 0.03279 0.04933 36 C 2 S 1.99182 1.97969 37 C 2 S 0.68987 0.37371 38 C 2 X 0.76003 0.68216 39 C 2 Y 0.76003 0.68253 40 C 2 Z 0.53168 0.48655 41 C 2 S 0.70151 0.35699 42 C 2 X 0.36845 0.49025 43 C 2 Y 0.36845 0.49098 44 C 2 Z 0.30155 0.42667 45 C 2 XX 0.00838 0.16347 46 C 2 YY 0.00838 0.16347 47 C 2 ZZ -0.00489 0.14012 48 C 2 XY 0.00705 0.01214 49 C 2 XZ 0.00580 0.01065 50 C 2 YZ 0.00580 0.01068 51 H 3 S 0.52304 0.48254 52 H 3 S 0.27493 0.33661 53 H 4 S 0.52304 0.48254 54 H 4 S 0.27493 0.33661 55 H 5 S 0.52304 0.48394 56 H 5 S 0.27493 0.33674 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 34.9851215 2 0.2398526 5.1390630 3 -0.0409342 0.3750003 0.5206348 4 -0.0409342 0.3750003 -0.0283650 0.5206348 5 -0.0409342 0.3750003 -0.0283650 -0.0283650 0.5206348 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 BR 35.102171 -0.102171 35.070963 -0.070963 2 C 6.503916 -0.503916 6.470041 -0.470041 3 H 0.797971 0.202029 0.819156 0.180844 4 H 0.797971 0.202029 0.819156 0.180844 5 H 0.797971 0.202029 0.820683 0.179317 ------------------------------- 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 1.968 0.999 2 3 1.089 0.934 2 4 1.089 0.934 2 5 1.089 0.934 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 BR 0.984 0.984 -0.000 2 C 3.802 3.802 -0.000 3 H 0.911 0.911 -0.000 4 H 0.911 0.911 -0.000 5 H 0.911 0.911 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 -0.000000 0.008146 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 -2.072593 2.072593 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 99.58% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2613.6232867323 0.000000000E+00 0.000000000E+00-1.463836566E-04 0.000000000E+00 0.000000000E+00 -3.469425922E-05-3.576816475E-05 6.195227863E-05 6.035930528E-05-3.576816475E-05 -6.195227863E-05 6.035930528E-05 7.153632949E-05 0.000000000E+00 6.035930528E-05 3.950697991E-15-1.070529965E-14-2.072593191E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 99.58% ********************************************************* 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 BR 0.000000000 0.000000000 -0.000146384 2 C 0.000000000 0.000000000 -0.000034694 3 H -0.000035768 0.000061952 0.000060359 4 H -0.000035768 -0.000061952 0.000060359 5 H 0.000071536 0.000000000 0.000060359 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -2613.6232867323 0.000000000E+00 0.000000000E+00-1.463836566E-04 0.000000000E+00 0.000000000E+00 -3.469425922E-05-3.576816475E-05 6.195227863E-05 6.035930528E-05-3.576816475E-05 -6.195227863E-05 6.035930528E-05 7.153632949E-05 0.000000000E+00 6.035930528E-05 3.950697991E-15-1.070529965E-14-2.072593191E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.010000 0.000000 0.623077 2 C -0.000000 -0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 99.55% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 44.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 99.55% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261026084 -2613.6261026084 0.006800207 0.006837120 711310 698 2 1 0 -2613.6261601341 -0.0000575257 0.005030750 0.001447003 701087 1511 3 2 0 -2613.6261561729 0.0000039613 0.002722359 0.001928683 695174 1676 4 3 0 -2613.6261673998 -0.0000112269 0.000168877 0.000156631 692021 1810 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232225179 0.0029448819 0.006849782 0.006843641 711310 698 6 5 0 -2613.6232784606 -0.0000559427 0.005081616 0.001463087 701155 1510 7 6 0 -2613.6232745410 0.0000039195 0.002723986 0.001935887 695308 1669 8 7 0 -2613.6232858509 -0.0000113099 0.000169431 0.000157147 691843 1812 9 8 0 -2613.6232858772 -0.0000000262 0.000019063 0.000009327 663412 2680 10 9 0 -2613.6232858775 -0.0000000004 0.000004152 0.000002960 643384 3116 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232858775 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988241510 TOTAL ELECTRON NUMBER = 44.0000028373 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.36 TOTAL CPU TIME = 55.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.3 SECONDS, CPU UTILIZATION IS 99.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 55.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.3 SECONDS, CPU UTILIZATION IS 99.55% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 57.2 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.5 SECONDS, CPU UTILIZATION IS 99.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 57.7 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.9 SECONDS, CPU UTILIZATION IS 99.57% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000161732 0.000000059 -0.000145324 2 C -0.000269036 -0.000000207 -0.000035169 3 H -0.000013527 0.000038375 0.000151238 4 H -0.000013573 -0.000038303 0.000151312 5 H 0.000134403 0.000000076 -0.000122058 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -2613.6232858775 1.617324892E-04 5.857557927E-08-1.453236492E-04-2.690363107E-04-2.065904605E-07 -3.516873677E-05-1.352665146E-05 3.837493454E-05 1.512381969E-04-1.357266893E-05 -3.830302547E-05 1.513117921E-04 1.344031419E-04 7.610581623E-08-1.220576030E-04 -3.966919586E-03 9.066055053E-06-2.072582894E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.010000 0.623077 2 C -0.000000 -0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 57.7 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.9 SECONDS, CPU UTILIZATION IS 99.57% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 57.7 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.9 SECONDS, CPU UTILIZATION IS 99.57% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261101085 -2613.6261101085 0.006814033 0.006837032 763896 698 2 1 0 -2613.6261672585 -0.0000571501 0.005034824 0.001452092 753794 1506 3 2 0 -2613.6261632964 0.0000039621 0.002724313 0.001930038 747663 1673 4 3 0 -2613.6261745450 -0.0000112486 0.000168690 0.000156691 744328 1813 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232226782 0.0029518668 0.006863464 0.006843560 763896 698 6 5 0 -2613.6232784723 -0.0000557941 0.005086112 0.001464732 753729 1510 7 6 0 -2613.6232745508 0.0000039215 0.002726326 0.001937784 747686 1672 8 7 0 -2613.6232858865 -0.0000113357 0.000169325 0.000157152 744273 1811 9 8 0 -2613.6232859127 -0.0000000262 0.000018958 0.000009316 713847 2680 10 9 0 -2613.6232859131 -0.0000000004 0.000004109 0.000002953 691639 3118 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.3 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232859131 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988242303 TOTAL ELECTRON NUMBER = 44.0000029847 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.43 TOTAL CPU TIME = 68.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.4 SECONDS, CPU UTILIZATION IS 99.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 68.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 68.4 SECONDS, CPU UTILIZATION IS 99.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.18 TOTAL CPU TIME = 70.3 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.6 SECONDS, CPU UTILIZATION IS 99.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 70.7 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.0 SECONDS, CPU UTILIZATION IS 99.58% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000898 0.000160795 -0.000145353 2 C -0.000005480 -0.000262767 -0.000035064 3 H -0.000058019 0.000109855 -0.000097550 4 H -0.000010218 -0.000014272 0.000217985 5 H 0.000072819 0.000006390 0.000059982 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -2613.6232859131 8.978237596E-07 1.607945527E-04-1.453526419E-04-5.480349481E-06-2.627669981E-04 -3.506370304E-05-5.801871996E-05 1.098549486E-04-9.755041502E-05-1.021790715E-05 -1.427245113E-05 2.179847654E-04 7.281915284E-05 6.389947876E-06 5.998199455E-05 1.870252272E-06-3.960729917E-03-2.072582639E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.633077 2 C -0.000000 -0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 70.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.1 SECONDS, CPU UTILIZATION IS 99.58% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 70.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 71.1 SECONDS, CPU UTILIZATION IS 99.58% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6262341298 -2613.6262341298 0.007253425 0.006839395 570031 699 2 1 0 -2613.6262867967 -0.0000526668 0.004084349 0.001038405 559572 1514 3 2 0 -2613.6262842723 0.0000025244 0.002313584 0.001463167 553325 1742 4 3 0 -2613.6262910471 -0.0000067749 0.000177636 0.000158795 548387 1900 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232148984 0.0030761487 0.006849366 0.006854694 570031 699 6 5 0 -2613.6232720372 -0.0000571388 0.005144925 0.001456942 560003 1516 7 6 0 -2613.6232679122 0.0000041250 0.002762694 0.001953202 554111 1683 8 7 0 -2613.6232794755 -0.0000115632 0.000171270 0.000156500 550984 1819 9 8 0 -2613.6232795014 -0.0000000260 0.000019591 0.000009532 523448 2695 10 9 0 -2613.6232795018 -0.0000000004 0.000004407 0.000002940 503806 3139 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232795018 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4975321188 TOTAL ELECTRON NUMBER = 44.0000026858 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.33 TOTAL CPU TIME = 81.1 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 81.6 SECONDS, CPU UTILIZATION IS 99.41% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 81.1 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 81.6 SECONDS, CPU UTILIZATION IS 99.41% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 83.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.8 SECONDS, CPU UTILIZATION IS 99.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 83.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.2 SECONDS, CPU UTILIZATION IS 99.37% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000721 0.000000058 0.001581803 2 C -0.000005595 -0.000000206 -0.001137566 3 H -0.000054293 0.000097247 -0.000148179 4 H -0.000054340 -0.000097175 -0.000148106 5 H 0.000113507 0.000000076 -0.000147952 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -2613.6232795018 7.209673551E-07 5.832657930E-08 1.581802573E-03-5.594952143E-06-2.062715997E-07 -1.137566004E-03-5.429334490E-05 9.724691782E-05-1.481789885E-04-5.433996860E-05 -9.717520601E-05-1.481055694E-04 1.135072983E-04 7.623321121E-08-1.479520117E-04 1.427320916E-06 9.078334379E-06-2.081977438E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.010000 -0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 83.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.2 SECONDS, CPU UTILIZATION IS 99.38% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 83.7 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.2 SECONDS, CPU UTILIZATION IS 99.38% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260782244 -2613.6260782244 0.006852987 0.006836862 711061 698 2 1 0 -2613.6261454010 -0.0000671767 0.005071816 0.001431933 701408 1478 3 2 0 -2613.6261413357 0.0000040653 0.002763881 0.001962971 695221 1667 4 3 0 -2613.6261528141 -0.0000114784 0.000169054 0.000157998 691865 1809 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6231948167 0.0029579974 0.006904109 0.006843734 711061 698 6 5 0 -2613.6232504310 -0.0000556144 0.005102182 0.001470083 700933 1509 7 6 0 -2613.6232465067 0.0000039244 0.002732253 0.001943525 695201 1668 8 7 0 -2613.6232578930 -0.0000113864 0.000170681 0.000157149 691699 1811 9 8 0 -2613.6232579193 -0.0000000262 0.000019415 0.000009246 663220 2685 10 9 0 -2613.6232579196 -0.0000000004 0.000004311 0.000002995 642822 3124 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232579196 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988256848 TOTAL ELECTRON NUMBER = 44.0000033730 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.36 TOTAL CPU TIME = 94.1 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 94.6 SECONDS, CPU UTILIZATION IS 99.41% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 94.1 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 94.7 SECONDS, CPU UTILIZATION IS 99.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.16 TOTAL CPU TIME = 96.2 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 96.8 SECONDS, CPU UTILIZATION IS 99.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 96.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.2 SECONDS, CPU UTILIZATION IS 99.41% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR -0.000261679 0.000000059 -0.000145245 2 C 0.005748556 -0.000000206 -0.000062631 3 H -0.001223238 0.001208016 0.000490098 4 H -0.001223285 -0.001207944 0.000490172 5 H -0.003040355 0.000000076 -0.000772393 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -2613.6232579196 -2.616785822E-04 5.861120189E-08-1.452448116E-04 5.748555836E-03-2.063111382E-07 -6.263120435E-05-1.223237573E-03 1.208016120E-03 4.900977765E-04-1.223284972E-03 -1.207944317E-03 4.901715664E-04-3.040354709E-03 7.589712296E-08-7.723933269E-04 1.410519483E-03 9.026977966E-06-2.072533375E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.010000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 96.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.2 SECONDS, CPU UTILIZATION IS 99.41% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 96.7 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.3 SECONDS, CPU UTILIZATION IS 99.40% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260754091 -2613.6260754091 0.006817728 0.006837041 745601 698 2 1 0 -2613.6261408715 -0.0000654624 0.005056492 0.001372705 735856 1489 3 2 0 -2613.6261368196 0.0000040519 0.002753140 0.001857678 729668 1669 4 3 0 -2613.6261482291 -0.0000114094 0.000168430 0.000157725 726253 1811 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6231944401 0.0029537889 0.006867855 0.006843865 745601 698 6 5 0 -2613.6232502326 -0.0000557925 0.005090129 0.001398804 735440 1510 7 6 0 -2613.6232463105 0.0000039222 0.002727837 0.001850436 729546 1672 8 7 0 -2613.6232576588 -0.0000113484 0.000169525 0.000157273 726098 1812 9 8 0 -2613.6232576851 -0.0000000263 0.000019010 0.000009260 696860 2677 10 9 0 -2613.6232576855 -0.0000000004 0.000004134 0.000002845 675710 3120 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232576855 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988258797 TOTAL ELECTRON NUMBER = 44.0000029709 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.39 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 107.7 SECONDS, CPU UTILIZATION IS 99.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 107.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 107.7 SECONDS, CPU UTILIZATION IS 99.41% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 109.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 109.9 SECONDS, CPU UTILIZATION IS 99.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 109.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.3 SECONDS, CPU UTILIZATION IS 99.42% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000283 -0.000262800 -0.000145176 2 C 0.000047346 0.005806193 -0.000063745 3 H 0.001080755 -0.002415405 -0.000663247 4 H -0.001193769 -0.002593227 0.000813065 5 H 0.000065385 -0.000534762 0.000059103 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -2613.6232576855 2.833516471E-07-2.627996296E-04-1.451756417E-04 4.734603844E-05 5.806193449E-03 -6.374473137E-05 1.080754824E-03-2.415405127E-03-6.632467908E-04-1.193769283E-03 -2.593226750E-03 8.130645136E-04 6.538506922E-05-5.347619429E-04 5.910265024E-05 -2.992824316E-05 1.384848160E-03-2.072533015E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.085690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 109.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.3 SECONDS, CPU UTILIZATION IS 99.42% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 109.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 110.3 SECONDS, CPU UTILIZATION IS 99.43% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260522767 -2613.6260522767 0.007435854 0.006840532 570563 696 2 1 0 -2613.6261355672 -0.0000832905 0.004968508 0.001145668 561339 1468 3 2 0 -2613.6261317446 0.0000038226 0.002661312 0.001700885 554686 1697 4 3 0 -2613.6261416418 -0.0000098971 0.000215205 0.000155006 551529 1815 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232107303 0.0029309115 0.006933921 0.006827227 570563 696 6 5 0 -2613.6232644944 -0.0000537642 0.005034543 0.001456329 560513 1508 7 6 0 -2613.6232607816 0.0000037129 0.002684296 0.001914162 554668 1671 8 7 0 -2613.6232718465 -0.0000110650 0.000177125 0.000153732 551500 1808 9 8 0 -2613.6232718730 -0.0000000264 0.000023460 0.000009569 524605 2671 10 9 0 -2613.6232718733 -0.0000000004 0.000005826 0.000003364 507008 3092 11 10 0 -2613.6232718735 -0.0000000002 0.000002487 0.000001060 480617 3692 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.8 SECONDS ( 1.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232718735 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4985868902 TOTAL ELECTRON NUMBER = 44.0000033650 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 11.93 TOTAL CPU TIME = 121.6 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 99.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 121.6 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 99.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 123.8 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 124.5 SECONDS, CPU UTILIZATION IS 99.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 124.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.0 SECONDS, CPU UTILIZATION IS 99.42% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000001369 0.000000059 -0.001286341 2 C -0.000004707 -0.000000208 0.003013388 3 H 0.000367894 -0.000634455 -0.000575217 4 H 0.000367848 0.000634528 -0.000575144 5 H -0.000732404 0.000000076 -0.000576686 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -2613.6232718735 1.369369652E-06 5.916519135E-08-1.286341467E-03-4.707031311E-06-2.078790914E-07 3.013387898E-03 3.678935954E-04-6.344550353E-04-5.752170886E-04 3.678475696E-04 6.345276049E-04-5.751436850E-04-7.324035034E-04 7.614430221E-08-5.766856573E-04 2.441332830E-06 9.117412553E-06-2.056405155E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.949177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 124.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.0 SECONDS, CPU UTILIZATION IS 99.42% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 124.2 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 125.0 SECONDS, CPU UTILIZATION IS 99.42% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260837673 -2613.6260837673 0.007436288 0.006838782 570395 698 2 1 0 -2613.6261341420 -0.0000503747 0.006007809 0.002175221 560570 1500 3 2 0 -2613.6261309075 0.0000032344 0.003120398 0.002407921 555508 1634 4 3 0 -2613.6261470805 -0.0000161730 0.000119002 0.000177979 552736 1766 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232060653 0.0029410152 0.006812067 0.006846470 570395 698 6 5 0 -2613.6232618175 -0.0000557523 0.005051521 0.001469233 560307 1510 7 6 0 -2613.6232579287 0.0000038888 0.002717028 0.001936991 554526 1671 8 7 0 -2613.6232691893 -0.0000112607 0.000162174 0.000158576 551323 1810 9 8 0 -2613.6232692154 -0.0000000261 0.000015845 0.000009854 524110 2691 10 9 0 -2613.6232692158 -0.0000000004 0.000002691 0.000002726 504910 3124 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232692158 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.5002631220 TOTAL ELECTRON NUMBER = 44.0000028929 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.35 TOTAL CPU TIME = 134.6 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 135.4 SECONDS, CPU UTILIZATION IS 99.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 134.6 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 135.4 SECONDS, CPU UTILIZATION IS 99.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 136.8 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 137.5 SECONDS, CPU UTILIZATION IS 99.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 137.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.0 SECONDS, CPU UTILIZATION IS 99.43% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000062562 0.000000059 -0.000105249 2 C -0.003213539 -0.000000207 -0.000859731 3 H -0.000146822 0.000043096 0.000022944 4 H -0.000146867 -0.000043023 0.000023018 5 H 0.003444666 0.000000076 0.000919018 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -2613.6232692158 6.256224308E-05 5.853767780E-08-1.052487139E-04-3.213538837E-03-2.069633696E-07 -8.597310431E-04-1.468218995E-04 4.309560823E-05 2.294443398E-05-1.468674871E-04 -4.302323659E-05 2.301779405E-05 3.444665981E-03 7.605405510E-08 9.190175290E-04 -5.896958085E-04 9.065719178E-06-2.073472735E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.010000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 137.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.0 SECONDS, CPU UTILIZATION IS 99.43% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 137.2 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.0 SECONDS, CPU UTILIZATION IS 99.44% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261089202 -2613.6261089202 0.006813492 0.006837026 622048 698 2 1 0 -2613.6261656072 -0.0000566870 0.005031262 0.001405434 612032 1498 3 2 0 -2613.6261616336 0.0000039737 0.002722254 0.001885426 606074 1674 4 3 0 -2613.6261728630 -0.0000112295 0.000168686 0.000156488 602905 1810 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232211004 0.0029517627 0.006863160 0.006843501 622048 698 6 5 0 -2613.6232768921 -0.0000557917 0.005085958 0.001430866 611917 1510 7 6 0 -2613.6232729705 0.0000039215 0.002726213 0.001893015 605977 1675 8 7 0 -2613.6232843055 -0.0000113349 0.000169320 0.000157133 602740 1812 9 8 0 -2613.6232843317 -0.0000000262 0.000018971 0.000009328 574241 2678 10 9 0 -2613.6232843320 -0.0000000004 0.000004115 0.000002874 553806 3116 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232843320 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988218574 TOTAL ELECTRON NUMBER = 44.0000029401 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.41 TOTAL CPU TIME = 147.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.4 SECONDS, CPU UTILIZATION IS 99.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 147.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 148.4 SECONDS, CPU UTILIZATION IS 99.45% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.16 TOTAL CPU TIME = 149.8 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 150.6 SECONDS, CPU UTILIZATION IS 99.46% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 150.2 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 151.0 SECONDS, CPU UTILIZATION IS 99.46% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000723 0.000006574 -0.000146736 2 C 0.000001249 -0.000535575 -0.000032645 3 H 0.000225587 0.000088318 0.000151336 4 H -0.000294653 -0.000035783 -0.000030413 5 H 0.000067094 0.000476466 0.000058458 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -2613.6232843320 7.225992852E-07 6.574305357E-06-1.467355665E-04 1.249005134E-06-5.355754048E-04 -3.264490427E-05 2.255873156E-04 8.831772693E-05 1.513359462E-04-2.946527253E-04 -3.578274887E-05-3.041322230E-05 6.709380525E-05 4.764661214E-04 5.845774687E-05 1.119406328E-05 2.353652209E-03-2.072575481E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.713736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 150.2 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 151.1 SECONDS, CPU UTILIZATION IS 99.46% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 150.2 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 151.1 SECONDS, CPU UTILIZATION IS 99.46% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260741955 -2613.6260741955 0.006939942 0.006835320 570424 697 2 1 0 -2613.6261269711 -0.0000527756 0.005322726 0.001691292 560407 1496 3 2 0 -2613.6261229966 0.0000039745 0.002855578 0.002114086 555193 1648 4 3 0 -2613.6261360079 -0.0000130113 0.000140420 0.000157560 551838 1796 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232190439 0.0029169640 0.006826792 0.006845224 570424 697 6 5 0 -2613.6232750333 -0.0000559894 0.005072576 0.001466821 560327 1509 7 6 0 -2613.6232711185 0.0000039148 0.002723189 0.001938074 554608 1668 8 7 0 -2613.6232824206 -0.0000113021 0.000165543 0.000158465 551378 1809 9 8 0 -2613.6232824469 -0.0000000263 0.000017207 0.000009555 524053 2684 10 9 0 -2613.6232824472 -0.0000000004 0.000003338 0.000002818 505213 3123 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232824472 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4993372506 TOTAL ELECTRON NUMBER = 44.0000026816 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.35 TOTAL CPU TIME = 160.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.4 SECONDS, CPU UTILIZATION IS 99.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 160.6 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 161.5 SECONDS, CPU UTILIZATION IS 99.47% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 162.8 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 163.6 SECONDS, CPU UTILIZATION IS 99.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 163.2 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.1 SECONDS, CPU UTILIZATION IS 99.45% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR -0.000182444 0.000000058 -0.000356973 2 C -0.000858203 -0.000000207 -0.000662642 3 H 0.000063680 0.000075266 0.000114756 4 H 0.000063634 -0.000075194 0.000114829 5 H 0.000913333 0.000000076 0.000790030 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -2613.6232824472 -1.824443826E-04 5.844309431E-08-3.569729215E-04-8.582030550E-04-2.065101289E-07 -6.626419065E-04 6.367993425E-05 7.526587288E-05 1.147556684E-04 6.363418731E-05 -7.519357353E-05 1.148294004E-04 9.133333160E-04 7.576768842E-08 7.900297593E-04 -1.461866884E-03 9.080384606E-06-2.074834484E+00 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR -0.010000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 163.2 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.1 SECONDS, CPU UTILIZATION IS 99.45% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 163.2 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.1 SECONDS, CPU UTILIZATION IS 99.45% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261182367 -2613.6261182367 0.006828528 0.006836953 711060 698 2 1 0 -2613.6261749990 -0.0000567623 0.005038814 0.001458149 701006 1506 3 2 0 -2613.6261710355 0.0000039635 0.002726187 0.001933256 695057 1673 4 3 0 -2613.6261823049 -0.0000112694 0.000168575 0.000156735 691835 1811 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232228301 0.0029594747 0.006877895 0.006843502 711060 698 6 5 0 -2613.6232784772 -0.0000556471 0.005090574 0.001467577 700943 1512 7 6 0 -2613.6232745538 0.0000039234 0.002728661 0.001941473 695129 1670 8 7 0 -2613.6232859146 -0.0000113608 0.000169184 0.000157151 691746 1810 9 8 0 -2613.6232859408 -0.0000000262 0.000018881 0.000009364 663260 2678 10 9 0 -2613.6232859412 -0.0000000004 0.000004078 0.000002947 642996 3120 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.1 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232859412 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988242960 TOTAL ELECTRON NUMBER = 44.0000031113 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.29 TOTAL CPU TIME = 173.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 174.4 SECONDS, CPU UTILIZATION IS 99.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 173.5 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 174.4 SECONDS, CPU UTILIZATION IS 99.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 175.7 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.6 SECONDS, CPU UTILIZATION IS 99.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 176.1 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 177.0 SECONDS, CPU UTILIZATION IS 99.47% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR -0.000160276 0.000000059 -0.000145354 2 C 0.000257980 -0.000000207 -0.000035091 3 H -0.000054396 0.000086051 -0.000031104 4 H -0.000054442 -0.000085979 -0.000031031 5 H 0.000011135 0.000000076 0.000242579 $VIB IVIB= 2 IATOM= 1 ICOORD= 1 E= -2613.6232859412 -1.602762182E-04 5.857602534E-08-1.453536265E-04 2.579795356E-04-2.067138880E-07 -3.509066990E-05-5.439617574E-05 8.605121659E-05-3.110406338E-05-5.444247801E-05 -8.597899132E-05-3.103051272E-05 1.113533636E-05 7.591259409E-08 2.425788725E-04 3.969526770E-03 9.082490402E-06-2.072582490E+00 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 -0.010000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 176.1 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 177.0 SECONDS, CPU UTILIZATION IS 99.47% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 176.1 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 177.0 SECONDS, CPU UTILIZATION IS 99.46% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261101085 -2613.6261101085 0.006814033 0.006837032 763896 698 2 1 0 -2613.6261672585 -0.0000571500 0.005034823 0.001452091 753794 1506 3 2 0 -2613.6261632964 0.0000039621 0.002724313 0.001930037 747663 1673 4 3 0 -2613.6261745450 -0.0000112486 0.000168689 0.000156691 744328 1813 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232226782 0.0029518668 0.006863465 0.006843560 763896 698 6 5 0 -2613.6232784723 -0.0000557941 0.005086113 0.001464735 753729 1510 7 6 0 -2613.6232745508 0.0000039216 0.002726326 0.001937783 747686 1672 8 7 0 -2613.6232858865 -0.0000113357 0.000169325 0.000157152 744273 1811 9 8 0 -2613.6232859127 -0.0000000262 0.000018958 0.000009316 713847 2680 10 9 0 -2613.6232859131 -0.0000000004 0.000004109 0.000002953 691639 3118 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232859131 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988242304 TOTAL ELECTRON NUMBER = 44.0000029847 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.38 TOTAL CPU TIME = 186.5 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 99.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 186.5 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.5 SECONDS, CPU UTILIZATION IS 99.48% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 188.7 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 189.6 SECONDS, CPU UTILIZATION IS 99.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 189.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 99.48% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000898 -0.000160677 -0.000145352 2 C -0.000005480 0.000262354 -0.000035064 3 H -0.000010172 0.000014345 0.000217911 4 H -0.000058065 -0.000109783 -0.000097477 5 H 0.000072819 -0.000006238 0.000059982 $VIB IVIB= 2 IATOM= 1 ICOORD= 2 E= -2613.6232859131 8.976077262E-07-1.606774039E-04-1.453523953E-04-5.480378015E-06 2.623537128E-04 -3.506434201E-05-1.017189952E-05 1.434457598E-05 2.179111598E-04-5.806478240E-05 -1.097828051E-04-9.747687347E-05 7.281945221E-05-6.238079761E-06 5.998245098E-05 1.876440523E-06 3.978878137E-03-2.072582659E+00 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.613077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 189.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 99.48% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 189.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 190.1 SECONDS, CPU UTILIZATION IS 99.48% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6259605195 -2613.6259605195 0.007476884 0.006835052 570783 682 2 1 0 -2613.6260247794 -0.0000642599 0.005856774 0.001864229 561447 1485 3 2 0 -2613.6260204542 0.0000043252 0.003061417 0.002305464 556505 1610 4 3 0 -2613.6260361045 -0.0000156503 0.000136379 0.000156581 552947 1757 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232148160 0.0028212885 0.006847901 0.006831978 570783 682 6 5 0 -2613.6232690985 -0.0000542825 0.005003711 0.001465903 561018 1499 7 6 0 -2613.6232653958 0.0000037027 0.002680070 0.001916006 555430 1653 8 7 0 -2613.6232764129 -0.0000110171 0.000166095 0.000157663 551961 1802 9 8 0 -2613.6232764394 -0.0000000265 0.000018058 0.000009169 524976 2664 10 9 0 -2613.6232764398 -0.0000000004 0.000003706 0.000002935 506671 3106 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232764398 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.5001325258 TOTAL ELECTRON NUMBER = 44.0000033015 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.35 TOTAL CPU TIME = 199.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.5 SECONDS, CPU UTILIZATION IS 99.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 199.5 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 200.5 SECONDS, CPU UTILIZATION IS 99.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 201.6 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 202.7 SECONDS, CPU UTILIZATION IS 99.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 202.0 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 203.1 SECONDS, CPU UTILIZATION IS 99.49% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000955 0.000000059 -0.001916839 2 C -0.000005474 -0.000000207 0.001105280 3 H -0.000013788 0.000027128 0.000270603 4 H -0.000013834 -0.000027055 0.000270676 5 H 0.000032140 0.000000076 0.000270280 $VIB IVIB= 2 IATOM= 1 ICOORD= 3 E= -2613.6232764398 9.551230591E-07 5.879679121E-08-1.916838937E-03-5.473645999E-06-2.069790952E-07 1.105280241E-03-1.378801640E-05 2.712774701E-05 2.706025907E-04-1.383370690E-05 -2.705533823E-05 2.706762623E-04 3.214024624E-05 7.577351926E-08 2.702798425E-04 1.659690902E-06 9.065874118E-06-2.063243565E+00 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C -0.010000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 202.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 203.1 SECONDS, CPU UTILIZATION IS 99.49% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 202.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 203.1 SECONDS, CPU UTILIZATION IS 99.49% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260730554 -2613.6260730554 0.006783587 0.006837226 711325 698 2 1 0 -2613.6261368034 -0.0000637480 0.005041890 0.001493349 701743 1482 3 2 0 -2613.6261327668 0.0000040366 0.002743001 0.001926043 695160 1677 4 3 0 -2613.6261441103 -0.0000113435 0.000167785 0.000157499 691990 1813 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6231940554 0.0029500549 0.006832915 0.006844004 711325 698 6 5 0 -2613.6232500248 -0.0000559694 0.005079030 0.001463264 701167 1509 7 6 0 -2613.6232461036 0.0000039212 0.002723799 0.001936304 695208 1675 8 7 0 -2613.6232574182 -0.0000113146 0.000168396 0.000157408 691848 1812 9 8 0 -2613.6232574444 -0.0000000263 0.000018607 0.000009402 663432 2680 10 9 0 -2613.6232574448 -0.0000000004 0.000003958 0.000002925 643198 3121 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232574448 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988260710 TOTAL ELECTRON NUMBER = 44.0000025377 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.36 TOTAL CPU TIME = 212.4 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.5 SECONDS, CPU UTILIZATION IS 99.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 212.4 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.5 SECONDS, CPU UTILIZATION IS 99.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 214.6 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 215.7 SECONDS, CPU UTILIZATION IS 99.49% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 215.0 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.2 SECONDS, CPU UTILIZATION IS 99.49% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000264347 0.000000059 -0.000145103 2 C -0.005865312 -0.000000207 -0.000064931 3 H 0.001159151 -0.001066353 -0.000361374 4 H 0.001159106 0.001066426 -0.000361301 5 H 0.003282708 0.000000076 0.000932710 $VIB IVIB= 2 IATOM= 2 ICOORD= 1 E= -2613.6232574448 2.643470972E-04 5.851375985E-08-1.451034913E-04-5.865312314E-03-2.068585174E-07 -6.493053525E-05 1.159150877E-03-1.066353432E-03-3.613744271E-04 1.159106012E-03 1.066425722E-03-3.613010895E-04 3.282708327E-03 7.605495156E-08 9.327095431E-04 -1.344576358E-03 9.116659792E-06-2.072532837E+00 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 -0.010000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 215.0 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.2 SECONDS, CPU UTILIZATION IS 99.49% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 215.0 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 216.2 SECONDS, CPU UTILIZATION IS 99.49% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6260754091 -2613.6260754091 0.006817729 0.006837041 745601 698 2 1 0 -2613.6261408715 -0.0000654623 0.005056493 0.001372699 735856 1489 3 2 0 -2613.6261368196 0.0000040518 0.002753140 0.001857680 729668 1669 4 3 0 -2613.6261482291 -0.0000114094 0.000168430 0.000157725 726253 1811 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6231944401 0.0029537889 0.006867851 0.006843865 745601 698 6 5 0 -2613.6232502326 -0.0000557925 0.005090126 0.001398831 735440 1510 7 6 0 -2613.6232463105 0.0000039221 0.002727836 0.001850430 729546 1672 8 7 0 -2613.6232576588 -0.0000113484 0.000169526 0.000157273 726098 1812 9 8 0 -2613.6232576851 -0.0000000263 0.000019010 0.000009260 696860 2677 10 9 0 -2613.6232576855 -0.0000000004 0.000004134 0.000002845 675733 3119 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232576855 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988258793 TOTAL ELECTRON NUMBER = 44.0000029709 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.39 TOTAL CPU TIME = 225.4 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 226.6 SECONDS, CPU UTILIZATION IS 99.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 225.5 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 226.6 SECONDS, CPU UTILIZATION IS 99.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.16 TOTAL CPU TIME = 227.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 228.8 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 228.0 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.2 SECONDS, CPU UTILIZATION IS 99.50% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000283 0.000262917 -0.000145176 2 C 0.000047342 -0.005806607 -0.000063742 3 H -0.001193721 0.002593301 0.000812990 4 H 0.001080711 0.002415475 -0.000663175 5 H 0.000065385 0.000534914 0.000059103 $VIB IVIB= 2 IATOM= 2 ICOORD= 2 E= -2613.6232576855 2.834298511E-07 2.629168253E-04-1.451756939E-04 4.734161500E-05-5.806607016E-03 -6.374192453E-05-1.193720874E-03 2.593301282E-03 8.129895914E-04 1.080710876E-03 2.415474868E-03-6.631745346E-04 6.538495354E-05 5.349140407E-04 5.910256168E-05 -3.004349126E-05-1.366693170E-03-2.072533020E+00 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.105690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 228.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.2 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 228.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.2 SECONDS, CPU UTILIZATION IS 99.49% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261137826 -2613.6261137826 0.007650394 0.006833847 570209 698 2 1 0 -2613.6261605565 -0.0000467739 0.005085063 0.001747888 560715 1499 3 2 0 -2613.6261570052 0.0000035513 0.002805666 0.002115448 554772 1665 4 3 0 -2613.6261694199 -0.0000124147 0.000111620 0.000160772 551229 1811 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232062597 0.0029631602 0.006765424 0.006859392 570209 698 6 5 0 -2613.6232639781 -0.0000577184 0.005117009 0.001464988 560108 1516 7 6 0 -2613.6232598619 0.0000041162 0.002758937 0.001954183 554206 1679 8 7 0 -2613.6232713754 -0.0000115135 0.000161029 0.000160265 551031 1819 9 8 0 -2613.6232714014 -0.0000000261 0.000014627 0.000010142 523549 2706 10 9 0 -2613.6232714018 -0.0000000004 0.000002156 0.000002556 504072 3137 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232714018 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4990648398 TOTAL ELECTRON NUMBER = 44.0000024845 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.59 TOTAL CPU TIME = 238.6 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 239.8 SECONDS, CPU UTILIZATION IS 99.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 238.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 239.9 SECONDS, CPU UTILIZATION IS 99.50% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.38 TOTAL CPU TIME = 241.0 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 242.2 SECONDS, CPU UTILIZATION IS 99.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 242.7 SECONDS, CPU UTILIZATION IS 99.51% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000266 0.000000058 0.000956366 2 C -0.000006338 -0.000000205 -0.003018000 3 H -0.000437002 0.000760597 0.000686705 4 H -0.000437048 -0.000760526 0.000686779 5 H 0.000880122 0.000000076 0.000688151 $VIB IVIB= 2 IATOM= 2 ICOORD= 3 E= -2613.6232714018 2.660390218E-07 5.796580231E-08 9.563655135E-04-6.337649804E-06-2.054847578E-07 -3.018000006E-03-4.370020391E-04 7.605973314E-04 6.867049945E-04-4.370482863E-04 -7.605256862E-04 6.867786479E-04 8.801219362E-04 7.587382570E-08 6.881508501E-04 1.286184525E-06 9.028215061E-06-2.088767509E+00 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.969177 0.000000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 242.7 SECONDS, CPU UTILIZATION IS 99.51% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 242.7 SECONDS, CPU UTILIZATION IS 99.51% -------------------------- 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261030281 -2613.6261030281 0.006201282 0.006835275 570350 698 2 1 0 -2613.6261692243 -0.0000661961 0.003806334 0.000737005 560258 1493 3 2 0 -2613.6261674474 0.0000017768 0.002166934 0.001208187 553632 1742 4 3 0 -2613.6261728730 -0.0000054256 0.000175920 0.000183417 548643 1896 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232076668 0.0029652061 0.006913581 0.006839693 570350 698 6 5 0 -2613.6232635132 -0.0000558463 0.005118136 0.001454756 560249 1513 7 6 0 -2613.6232595599 0.0000039533 0.002732887 0.001935521 554557 1670 8 7 0 -2613.6232709374 -0.0000113776 0.000178079 0.000154779 551318 1811 9 8 0 -2613.6232709638 -0.0000000263 0.000023052 0.000009323 524000 2679 10 9 0 -2613.6232709641 -0.0000000004 0.000005759 0.000003241 506662 3097 11 10 0 -2613.6232709643 -0.0000000002 0.000002438 0.000001025 479145 3715 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.9 SECONDS ( 1.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232709643 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4974038087 TOTAL ELECTRON NUMBER = 44.0000030505 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.09 TOTAL CPU TIME = 253.6 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 254.8 SECONDS, CPU UTILIZATION IS 99.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 253.6 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 254.9 SECONDS, CPU UTILIZATION IS 99.50% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.19 TOTAL CPU TIME = 255.8 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 257.1 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 256.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 257.5 SECONDS, CPU UTILIZATION IS 99.50% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR -0.000060202 0.000000059 -0.000186343 2 C 0.003109142 -0.000000206 0.000752640 3 H 0.000078794 0.000081268 0.000097607 4 H 0.000078747 -0.000081197 0.000097680 5 H -0.003206480 0.000000076 -0.000761584 $VIB IVIB= 2 IATOM= 5 ICOORD= 1 E= -2613.6232709643 -6.020249992E-05 5.861248631E-08-1.863433365E-04 3.109141870E-03-2.063667425E-07 7.526403571E-04 7.879377175E-05 8.126835049E-05 9.760668021E-05 7.874702239E-05 -8.119657985E-05 9.768045278E-05-3.206480164E-03 7.598361457E-08-7.615841536E-04 6.394853020E-04 9.087635328E-06-2.071623113E+00 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 -0.010000 -3.723736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 256.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 257.5 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 256.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 257.5 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261089202 -2613.6261089202 0.006813491 0.006837026 622048 698 2 1 0 -2613.6261656072 -0.0000566869 0.005031262 0.001405440 612032 1498 3 2 0 -2613.6261616336 0.0000039736 0.002722254 0.001885425 606074 1674 4 3 0 -2613.6261728630 -0.0000112295 0.000168685 0.000156488 602905 1810 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232211004 0.0029517627 0.006863161 0.006843501 622048 698 6 5 0 -2613.6232768921 -0.0000557917 0.005085956 0.001430841 611917 1510 7 6 0 -2613.6232729705 0.0000039215 0.002726212 0.001893019 605977 1675 8 7 0 -2613.6232843055 -0.0000113349 0.000169320 0.000157133 602740 1812 9 8 0 -2613.6232843317 -0.0000000262 0.000018971 0.000009328 574241 2678 10 9 0 -2613.6232843320 -0.0000000004 0.000004115 0.000002874 553806 3116 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.2 SECONDS ( 1.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232843320 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4988218579 TOTAL ELECTRON NUMBER = 44.0000029401 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.33 TOTAL CPU TIME = 266.5 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 267.9 SECONDS, CPU UTILIZATION IS 99.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 266.5 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 267.9 SECONDS, CPU UTILIZATION IS 99.50% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.17 TOTAL CPU TIME = 268.7 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 270.1 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 269.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 270.5 SECONDS, CPU UTILIZATION IS 99.50% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000722 -0.000006457 -0.000146736 2 C 0.000001250 0.000535162 -0.000032645 3 H -0.000294607 0.000035855 -0.000030487 4 H 0.000225541 -0.000088245 0.000151410 5 H 0.000067093 -0.000476314 0.000058458 $VIB IVIB= 2 IATOM= 5 ICOORD= 2 E= -2613.6232843320 7.223542273E-07-6.457125663E-06-1.467360064E-04 1.249888404E-06 5.351619279E-04 -3.264495746E-05-2.946066473E-04 3.585465150E-05-3.048672277E-05 2.255410982E-04 -8.824538320E-05 1.514096017E-04 6.709330644E-05-4.763140706E-04 5.845808495E-05 1.121702532E-05-2.335494806E-03-2.072575417E+00 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 2 ATOM X Y Z 1 BR 0.000000 0.000000 0.623077 2 C 0.000000 0.000000 -3.095690 3 H 0.979589 -1.696697 -3.723736 4 H 0.979589 1.696697 -3.723736 5 H -1.959177 0.000000 -3.733736 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 269.2 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 270.5 SECONDS, CPU UTILIZATION IS 99.50% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 269.2 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 270.5 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 * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -2613.6261393454 -2613.6261393454 0.006689964 0.006838787 570326 698 2 1 0 -2613.6262007375 -0.0000613921 0.004707638 0.001211823 560629 1488 3 2 0 -2613.6261972375 0.0000035000 0.002568094 0.001709181 554095 1705 4 3 0 -2613.6262065077 -0.0000092701 0.000191412 0.000156294 550688 1836 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -2613.6232205913 0.0029859164 0.006899490 0.006841846 570325 699 6 5 0 -2613.6232761916 -0.0000556003 0.005098956 0.001463577 560214 1515 7 6 0 -2613.6232722643 0.0000039273 0.002729069 0.001938972 554434 1676 8 7 0 -2613.6232836293 -0.0000113650 0.000173137 0.000155801 551245 1813 9 8 0 -2613.6232836554 -0.0000000262 0.000020778 0.000009186 523999 2681 10 9 0 -2613.6232836558 -0.0000000004 0.000004863 0.000003094 505710 3115 11 10 0 -2613.6232836560 -0.0000000002 0.000002103 0.000000837 477079 3772 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.8 SECONDS ( 1.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 0.2, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-B3LYP ENERGY IS -2613.6232836560 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -78.4983131218 TOTAL ELECTRON NUMBER = 44.0000032211 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 11.93 TOTAL CPU TIME = 281.1 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 282.5 SECONDS, CPU UTILIZATION IS 99.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 281.1 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 282.5 SECONDS, CPU UTILIZATION IS 99.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 356609 WORDS. STEP CPU TIME = 2.24 TOTAL CPU TIME = 283.4 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 284.7 SECONDS, CPU UTILIZATION IS 99.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 283.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 285.2 SECONDS, CPU UTILIZATION IS 99.51% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000182843 0.000000059 0.000061362 2 C 0.000846761 -0.000000207 0.000602456 3 H -0.000131171 0.000049195 0.000005701 4 H -0.000131218 -0.000049124 0.000005775 5 H -0.000767215 0.000000076 -0.000675295 $VIB IVIB= 2 IATOM= 5 ICOORD= 3 E= -2613.6232836560 1.828434781E-04 5.871335316E-08 6.136238080E-05 8.467610182E-04-2.067977847E-07 6.024561603E-04-1.311711988E-04 4.919534357E-05 5.701306893E-06-1.312178282E-04 -4.912354210E-05 5.774728732E-06-7.672154693E-04 7.628296029E-08-6.752945767E-04 1.496080249E-03 9.069942844E-06-2.070288114E+00 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 283.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 285.2 SECONDS, CPU UTILIZATION IS 99.51% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 BR 0.000000000 0.000000000 -0.000146384 2 C 0.000000000 0.000000000 -0.000034694 3 H -0.000035768 0.000061952 0.000060359 4 H -0.000035768 -0.000061952 0.000060359 5 H 0.000071536 0.000000000 0.000060359 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 BR C X Y Z X Y Z 1 BR X 0.016100 0.000000-0.000005-0.026326 0.000000 0.000026 Y 0.000000 0.016074-0.000000 0.000000-0.026271 0.000000 Z-0.000005-0.000000 0.174932-0.000007 0.000000-0.112139 2 C X-0.026326 0.000000-0.000007 0.580693 0.000000 0.000098 Y 0.000000-0.026271 0.000000 0.000000 0.580640-0.000000 Z 0.000026 0.000000-0.112139 0.000098-0.000000 0.301569 3 H X 0.002033-0.002384-0.002026-0.119153 0.113716 0.040277 Y-0.002380 0.004771 0.003509 0.113713-0.250460-0.069785 Z 0.009125-0.015795-0.020928 0.042599-0.073819-0.063176 4 H X 0.002033 0.002384-0.002026-0.119153-0.113716 0.040277 Y 0.002380 0.004771-0.003509-0.113713-0.250460 0.069785 Z 0.009125 0.015795-0.020928 0.042599 0.073820-0.063176 5 H X 0.006151-0.000000 0.004062-0.316144-0.000000-0.080622 Y 0.000000 0.000641 0.000000-0.000000-0.053510 0.000000 Z-0.018248-0.000000-0.020914-0.085252 0.000000-0.063248 3 4 H H X Y Z X Y Z 3 H X 0.118869-0.123373-0.042014 0.009583-0.013959-0.006003 Y-0.123373 0.261328 0.072771 0.013959-0.018241-0.007782 Z-0.042014 0.072771 0.073266-0.006003 0.007782 0.005453 4 H X 0.009583 0.013959-0.006003 0.118869 0.123373-0.042014 Y-0.013959-0.018241 0.007782 0.123373 0.261328-0.072771 Z-0.006003-0.007782 0.005453-0.042014-0.072771 0.073266 5 H X-0.011285-0.001911-0.003738-0.011285 0.001911-0.003738 Y 0.026007 0.002627 0.009090-0.026007 0.002627-0.009090 Z 0.009741 0.001308 0.005453 0.009741-0.001308 0.005453 5 H X Y Z 5 H X 0.332557 0.000000 0.084029 Y 0.000000 0.047639-0.000000 Z 0.084029-0.000000 0.073266 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z BR D/DX -0.749885446 -0.000001553 -0.000038205 D/DY -0.000000585 -0.750184184 0.000001864 D/DZ -0.000021956 0.000001177 -1.770094393 C D/DX 0.260318810 -0.000008474 -0.000050803 D/DY 0.000010889 0.259982958 0.000000485 D/DZ 0.000109146 0.000008428 3.057799073 H D/DX 0.303258082 0.242142212 0.087387178 D/DY 0.242142113 0.023661292 -0.151346963 D/DZ 0.139741885 -0.242042018 -0.429569679 H D/DX 0.303261754 -0.242139993 0.087376726 D/DY -0.242140092 0.023657620 0.151352998 D/DZ 0.139743594 0.242041031 -0.429569679 H D/DX -0.116140774 -0.000002071 -0.174763904 D/DY -0.000002170 0.443060149 -0.000006035 D/DZ -0.279485478 0.000000987 -0.429569679 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 BR 78.91830 2 C 12.00000 3 H 1.00782 4 H 1.00782 5 H 1.00782 MODES 1 TO 6 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 5*A1 1*A2 11*E EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 3*A1 0*A2 6*E FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 30.01 10.93 10.83 0.23 0.10 SYMMETRY: A2 E E E E REDUCED MASS: 1.00996 3.36477 3.36439 18.64759 18.76530 IR INTENSITY: 0.00022 0.07950 0.07923 0.00000 0.00000 1 BR X -0.00000391 -0.04447284 -0.00020560 -0.05059632 0.08979121 Y -0.00010169 0.00020309 -0.04531146 0.00018621 -0.00025538 Z 0.00000008 0.00035679 0.00001447 0.08980621 0.05078080 2 C X 0.00006068 0.22294444 0.00101387 -0.05171673 0.08991642 Y 0.01385880 -0.00101833 0.22173976 0.00015889 -0.00027299 Z 0.00000012 0.00033100 0.00001444 0.08985067 0.05079288 3 H X -0.49719556 0.26809515 0.02705919 -0.05189000 0.08988998 Y -0.27088475 -0.00127782 0.28179208 0.00018542 -0.00029536 Z -0.00634634 0.07147839 -0.12159495 0.08944154 0.05081079 4 H X 0.49733876 0.26809161 -0.02461934 -0.05188975 0.08988923 Y -0.27088453 -0.00116961 0.28179226 0.00012298 -0.00025615 Z 0.00638095 0.07036310 0.12226730 0.08941672 0.05079454 5 H X 0.00007148 0.26816708 0.00122013 -0.05190466 0.08993814 Y 0.59039034 -0.00122617 0.23689478 0.00015431 -0.00027629 Z -0.00003371 -0.14066815 -0.00062862 0.09043700 0.05071954 TRANS. SAYVETZ X 0.00063587 -0.02373960 -0.00037036 -4.77047865 8.43699427 Y 0.20728220 0.00010520 -0.10828342 0.01706851 -0.02426426 Z 0.00000878 0.03331216 0.00135901 8.43696373 4.77056545 TOTAL 0.20728317 0.04090574 0.10829258 9.69227088 9.69235553 ROT. SAYVETZ X 0.72575143 -0.06350835 13.88552839 -0.00142084 -0.00091576 Y -0.00335803-13.90505903 -0.06341052 0.05837227 -0.00612042 Z -3.40122178 0.00001088 0.17701918 -0.00000064 0.00000234 TOTAL 3.47779183 13.90520406 13.88680148 0.05838956 0.00618855 6 7 8 9 10 FREQUENCY: 0.65 593.78 973.42 973.45 1360.36 SYMMETRY: E A1 E E A1 REDUCED MASS: 17.94279 5.84788 1.13777 1.13783 1.13479 IR INTENSITY: 0.00001 0.33923 0.16022 0.16017 0.74745 1 BR X 0.00031225 -0.00000355 0.00000403 -0.00836331 0.00000004 Y 0.10269987 0.00000001 -0.00835569 -0.00000402 -0.00000000 Z -0.00003088 -0.04482269 0.00000000 0.00001008 -0.00427601 2 C X 0.00032387 0.00004559 -0.00004782 0.09949087 0.00000359 Y 0.10538542 -0.00000004 0.09947461 0.00004782 0.00000004 Z -0.00003091 0.24709395 0.00000004 -0.00010841 -0.10024301 3 H X 0.01123753 -0.00861534 -0.04755553 -0.20408929 0.08702096 Y 0.11214424 0.01492812 -0.14902115 -0.04773925 -0.15118984 Z -0.00129716 0.18873337 0.61917606 -0.35717955 0.50988884 4 H X -0.01058603 -0.00861555 0.04775153 -0.20404394 0.08702045 Y 0.11214433 -0.01492818 -0.14906680 0.04759601 0.15119016 Z 0.00124165 0.18873320 -0.61883228 -0.35777529 0.50988852 5 H X 0.00032585 0.01720646 0.00005855 -0.12150294 -0.17445274 Y 0.09319216 -0.00000025 -0.23161548 -0.00011106 0.00000003 Z -0.00003704 0.18922723 -0.00034395 0.71465054 0.50979169 TRANS. SAYVETZ X 0.02951373 0.00024242 0.00000035 0.00009179 -0.00036849 Y 9.68948932 -0.00000022 0.00042975 -0.00000010 0.00000064 Z -0.00290112 -0.00107465 0.00000032 -0.00081243 0.00116606 TOTAL 9.68953470 0.00110165 0.00042975 0.00081759 0.00122290 ROT. SAYVETZ X 0.13965074 -0.00000332 0.00130974 0.00000114 0.00000241 Y -0.00060399 -0.00080318 0.00000066 -0.00257479 0.00122365 Z 0.07473882 0.00000080 0.00006550 0.00000032 0.00000112 TOTAL 0.15839377 0.00080319 0.00131138 0.00257479 0.00122366 11 12 13 14 15 FREQUENCY: 1503.09 1503.11 3107.25 3216.24 3216.26 SYMMETRY: E E A1 E E REDUCED MASS: 1.06126 1.06127 1.02559 1.11029 1.11030 IR INTENSITY: 0.13584 0.13585 0.37241 0.06574 0.06576 1 BR X -0.00097761 -0.00000454 -0.00000013 -0.00000006 0.00010197 Y 0.00000455 -0.00098023 -0.00000000 0.00010175 0.00000006 Z 0.00000002 0.00000000 0.00004520 -0.00000000 0.00000040 2 C X -0.06762945 -0.00031423 0.00001105 0.00005558 -0.09163029 Y 0.00031417 -0.06763787 -0.00000000 -0.09162607 -0.00005559 Z -0.00006369 -0.00000026 -0.03969968 0.00000002 -0.00002053 3 H X 0.50767603 0.37502596 -0.27389989 -0.32707174 0.17201373 Y 0.37223873 0.08078386 0.47442021 0.55000822 -0.32654787 Z -0.14388551 0.24680239 0.15645862 0.19190441 -0.11060551 4 H X 0.51113848 -0.37029279 -0.27389981 0.32686284 0.17241047 Y -0.37297358 0.07732180 -0.47442027 0.54961156 0.32721495 Z -0.14158672 -0.24812847 0.15645862 -0.19177011 -0.11083823 5 H X -0.13616008 -0.00063240 0.54759333 -0.00044813 0.73867869 Y -0.00336600 0.72452728 0.00000005 -0.01651126 -0.00001003 Z 0.28588762 0.00132759 0.15640082 -0.00013438 0.22154400 TRANS. SAYVETZ X 0.00085647 0.00000401 -0.00008592 -0.00000007 0.00006190 Y -0.00000370 0.00052710 -0.00000005 0.00010059 -0.00000000 Z -0.00034431 -0.00000129 0.00016153 0.00000008 -0.00011387 TOTAL 0.00092310 0.00052712 0.00018296 0.00010059 0.00012961 ROT. SAYVETZ X -0.00001191 0.00166556 -0.00000007 -0.00005639 -0.00000006 Y -0.00193075 -0.00000945 0.00024400 0.00000002 0.00023359 Z 0.00000001 -0.00001872 -0.00000032 -0.00000554 -0.00000003 TOTAL 0.00193079 0.00166570 0.00024400 0.00005666 0.00023359 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 30.008 A2 1.009958 0.000216 2 10.933 E 3.364769 0.079500 3 10.834 E 3.364394 0.079228 4 0.232 E 18.647588 0.000002 5 0.103 E 18.765302 0.000000 6 0.646 E 17.942790 0.000008 7 593.779 A1 5.847879 0.339234 8 973.422 E 1.137769 0.160216 9 973.455 E 1.137827 0.160174 10 1360.358 A1 1.134786 0.747445 11 1503.094 E 1.061260 0.135839 12 1503.107 E 1.061275 0.135853 13 3107.249 A1 1.025593 0.372409 14 3216.243 E 1.110287 0.065744 15 3216.259 E 1.110297 0.065760 ------------------------------- 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) 11.60523 193.35816 193.35816 THE ROTATIONAL SYMMETRY NUMBER IS 3.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 155.36857 9.32512 9.32512 7 - 15 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.037469 HARTREE/MOLECULE 8223.483366 CM**-1/MOLECULE 23.512142 KCAL/MOL 98.374804 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.57884E+07 17.393133 ROT. 2.48548E+03 7.818219 VIB. 1.08306E+00 0.079792 TOT. 9.63396E+10 25.291145 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 -43.117 12.472 20.786 165.400 ROT. 3.718 3.718 -19.381 12.472 12.472 77.475 VIB. 99.067 99.067 98.177 8.908 8.908 2.984 TOTAL 106.503 108.982 35.680 33.851 42.165 245.859 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 691.796 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 -10.305 2.981 4.968 39.531 ROT. 0.889 0.889 -4.632 2.981 2.981 18.517 VIB. 23.677 23.677 23.465 2.129 2.129 0.713 TOTAL 25.455 26.047 8.528 8.091 10.078 58.762 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 165.343 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 283.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 285.2 SECONDS, CPU UTILIZATION IS 99.51% 1069015 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sat May 22 09:14:49 2021 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 281.885 + 1.922 = 283.807 ---------------------------------------- ddikick.x: exited gracefully. ----- accounting info ----- Files used on the master node chemcompute-node-0.novalocal were: -rw-r--r--. 1 chemcomp chemcomp 652 May 22 09:10 /scratch/257634/286506.F05 -rw-rw-r--. 1 chemcomp chemcomp 70451200 May 22 09:14 /scratch/257634/286506.F10 -rw-rw-r--. 1 chemcomp chemcomp 2723224 May 22 09:14 /scratch/257634/286506.F22 Sat May 22 09:14:53 UTC 2021 0.136u 0.081s 4:49.00 0.0% 0+0k 8+224io 0pf+0w Finishing Up... Looking for IR data... Looking for thermodynamics data... Looking for UV-Vis data... 257634