Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/local/gamess/gamess.00.x /home/webmo/webmo/yamnor/83/input ******************************************************* * * * GAMESS VERSION = 30 SEP 2021 (R2 Patch 1) * * * * doi.org/10.1063/5.0005188 * * * **************** 64 BIT LINUX VERSION ***************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, YURI ALEXEEV, YURIKO AOKI, POOJA ARORA, TOSHIO ASADA, ANDREY ASADCHEV, KIM K. BALDRIDGE, PRADIPTA BANDYOPADHYAY, TAYLOR A. BARNES, MARIA BARYSZ, ROB BELL, JONATHAN BENTZ, COLLEEN BERTONI, JERRY A. BOATZ, BRETT BODE, KURT BRORSEN, KURT R. BRORSEN, LAIMUTIS BYTAUTAS, CALEB CARLIN, LAURA CARRINGTON, GALINA CHABAN, BENOIT CHAMPAGNE, WEI CHEN, MAHITO CHIBA, DAN CHIPMAN, CHEOL HO CHOI, TANNER CULPITT, DIPAYAN DATTA, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, J. EMILIANO DEUSTUA, TIM DUDLEY, MICHEL DUPUIS, STEVEN T. ELBERT, DMITRI FEDOROV, ALEX FINDLATER, GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY GOUR, FENG LONG GU, EMILIE B. GUIDEZ, ANASTASIA GUNINA, SHARON HAMMES-SCHIFFER, MASATAKE HARUTA, KIMIHIKO HIRAO, YASUHIRO IKABATA, TZVETELIN IORDANOV, STEPHAN IRLE, KAZUYA ISHIMURA, JOE IVANIC, FRANK JENSEN, JAN H. JENSEN, VISVALDAS KAIRYS, MUNEAKI KAMIYA, MICHIO KATOUDA, NAOAKI KAWAKAMI, DAN KEMP, BERNARD KIRTMAN, KAZUO KITAURA, MARIUSZ KLOBUKOWSKI, MASATO KOBAYASHI, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, HUI LI, SHUHUA LI, WEI LI, JESSE LUTZ, ALEKSANDR O. LYKHIN, MARCIN MAKOWSKI, JOANI MATO, NIKITA MATSUNAGA, BENEDETTA MENNUCCI, GRANT MERRILL, NORIYUKI MINEZAWA, VLADIMIR MIRONOV, EISAKU MIYOSHI, JOHN A. MONTGOMERY JR., HIROTOSHI MORI, JONATHAN MULLIN, MONIKA MUSIAL, SHIGERU NAGASE, TAKESHI NAGATA, HIROMI NAKAI, TAKAHITO NAKAJIMA, YUYA NAKAJIMA, HARUYUKI NAKANO, HIROYA NAKATA, SEAN NEDD, HEATHER NETZLOFF, KIET A. NGUYEN, YOSHIO NISHIMOTO, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, ROBERTO PEVERATI, BUU PHAM, PIOTR PIECUCH, ANNA POMOGAEVA, DAVID POOLE, SPENCER PRUITT, OLIVIER QUINET, LUKE ROSKOP, KLAUS RUEDENBERG, ANDREW SAND, TOSAPORN SATTASATHUCHANA, NOZOMI SAWADA, MICHAEL W. SCHMIDT, PATRICK E. SCHNEIDER, JUNJI SEINO, PRACHI SHARMA, JUN SHEN, JIM SHOEMAKER, YINAN SHU, DEJUN SI, JONATHAN SKONE, LYUDMILA SLIPCHENKO, TONY SMITH, JIE SONG, MARK SPACKMAN, CASPER STEINMANN, WALT STEVENS, PEIFENG SU, SHUJUN SU, CHET SWALINA, TETSUYA TAKETSUGU, ZHEN TAO, NANDUN THELLAMUREGE SEIKEN TOKURA, JACOPO TOMASI, TSUGUKI TOUMA, TAKAO TSUNEDA, HIROAKI UMEDA, JORGE LUIS GALVEZ VALLEJO, YALI WANG, SIMON WEBB, AARON WEST, THERESA L. WINDUS, MARTA WLOCH, PENG XU, KIYOSHI YAGI, SUSUMU YANAGISAWA, YANG YANG, SOOHAENG YOO, TAKESHI YOSHIKAWA, FEDERICO ZAHARIEV, TOBY ZENG WHO ARE SUPPORTED BY THEIR INSTITUTION/UNIVERSITY/COMPANY/GROUP (IN ALPHABETICAL ORDER): EP ANALYTICS, FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX, INSTITUTE FOR MOLECULAR SCIENCE, IOWA STATE UNIVERSITY, JACKSON STATE UNIVERSITY, JOHANNES KEPLER UNIVERSITY LINZ, KYUSHU UNIVERSITY, MICHIGAN STATE UNIVERSITY, MIE UNIVERSITY, THE MOLECULAR SCIENCES SOFTWARE INSTITUTE, MOSCOW STATE UNIVERSITY, N. COPERNICUS UNIVERSITY, NAGOYA UNIVERSITY, NANJING UNIVERSITY, NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, NATIONAL INST. OF STANDARDS AND TECHNOLOGY, NESMEYANOV INSTITUTE OF ORGANOELEMENT COMPOUNDS OF RUSSIAN ACADEMY OF SCIENCES, OSAKA PREFECTURE UNIVERSITY, PENNSYLVANIA STATE UNIVERSITY, TOKYO INSTITUTE OF TECHNOLOGY, UNIVERSITY OF AARHUS, UNIVERSITY OF ALBERTA, UNIVERSITY OF CALIFORNIA AT SANTA BARBARA, UNIVERSITY OF COPENHAGEN, UNIVERSITY OF IOWA, UNIVERSITY OF MEMPHIS, UNIVERSITY OF MINNESOTA, UNIVERSITY OF NEBRASKA, UNIVERSITY OF NEW ENGLAND, UNIVERSITY OF NOTRE DAME, UNIVERSITY OF PISA, UNIVERSITY OF SILESIA, UNIVERSITY OF TOKYO, UNIVERSITY OF ZURICH, WASEDA UNIVERSITY, YALE UNIVERSITY GAMESS SOFTWARE MANAGEMENT TEAM FOR THIS RELEASE: MARK S. GORDON (TEAM LEAD), BRETT BODE (SENIOR ADVISOR), GIUSEPPE BARCA, COLLEEN BERTONI, KRISTOPHER KEIPERT (ADVISOR), SAROM S. LEANG (DEVELOPMENT LEAD), BUU PHAM, JORGE LUIS GALVEZ VALLEJO (WEBSITE ADMINISTRATOR), PENG XU EXECUTION OF GAMESS BEGUN 16:42:24 11-MAR-2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> RUNTYP=CONICAL INPUT CARD> TDDFT=EXCITE INPUT CARD> SCFTYP= RHF INPUT CARD> DFTTYP=BHHLYP INPUT CARD> ICHARG=0 INPUT CARD> MULT=1 INPUT CARD> COORD=UNIQUE INPUT CARD> $END INPUT CARD> $SYSTEM INPUT CARD> MWORDS=128 INPUT CARD> $END INPUT CARD> $BASIS INPUT CARD> GBASIS=N31 NGAUSS=6 NDFUNC=1 INPUT CARD> $END INPUT CARD> $CONICL INPUT CARD> IXROOT(1)=0,1 INPUT CARD> $END INPUT CARD> $TDDFT INPUT CARD> NSTATE=3 INPUT CARD> TAMMD=.T. INPUT CARD> $END INPUT CARD> $DATA INPUT CARD>C2H4 INPUT CARD>C1 1 INPUT CARD>C 6 0.00000000 0.00000000 0.00000000 INPUT CARD>C 6 -1.39387838 -0.02023373 0.05708308 INPUT CARD>H 1 -2.02405816 -0.69695202 0.61316012 INPUT CARD>H 1 -1.99290168 0.59587111 -0.65717732 INPUT CARD>H 1 0.70303672 0.57666607 0.58418458 INPUT CARD>H 1 0.52478100 -0.71663905 -0.63734377 INPUT CARD> $END INPUT CARD> 128000000 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 --------- C2H4 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -2.6340481984 -0.0382362054 0.1078713797 H 1.0 -3.8249153056 -1.3170483444 1.1587046134 H 1.0 -3.7660380957 1.1260331219 -1.2418850601 H 1.0 1.3285467601 1.0897408587 1.1039487825 H 1.0 0.9916922936 -1.3542514366 -1.2044050853 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3951935 * 2.2267732 * 2.1814219 * 1.0807757 * 2 C 1.3951935 * 0.0000000 1.0790254 * 1.1173997 * 2.2430288 * 3 H 2.2267732 * 1.0790254 * 0.0000000 1.8127657 * 3.0099816 4 H 2.1814219 * 1.1173997 * 1.8127657 * 0.0000000 2.9680687 * 5 H 1.0807757 * 2.2430288 * 3.0099816 2.9680687 * 0.0000000 6 H 1.0932400 * 2.1560294 * 2.8391422 * 2.8393313 * 1.7878883 * 6 H 1 C 1.0932400 * 2 C 2.1560294 * 3 H 2.8391422 * 4 H 2.8393313 * 5 H 1.7878883 * 6 H 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) C 1 S 1 3047.5248800 0.001834737132 1 S 2 457.3695180 0.014037322813 1 S 3 103.9486850 0.068842622264 1 S 4 29.2101553 0.232184443216 1 S 5 9.2866630 0.467941348435 1 S 6 3.1639270 0.362311985337 2 L 7 7.8682723 -0.119332419775 0.068999066591 2 L 8 1.8812885 -0.160854151696 0.316423960957 2 L 9 0.5442493 1.143456437840 0.744308290898 3 L 10 0.1687145 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 C 5 S 12 3047.5248800 0.001834737132 5 S 13 457.3695180 0.014037322813 5 S 14 103.9486850 0.068842622264 5 S 15 29.2101553 0.232184443216 5 S 16 9.2866630 0.467941348435 5 S 17 3.1639270 0.362311985337 6 L 18 7.8682723 -0.119332419775 0.068999066591 6 L 19 1.8812885 -0.160854151696 0.316423960957 6 L 20 0.5442493 1.143456437840 0.744308290898 7 L 21 0.1687145 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 H 9 S 23 18.7311370 0.033494604338 9 S 24 2.8253944 0.234726953484 9 S 25 0.6401217 0.813757326146 10 S 26 0.1612778 1.000000000000 H 11 S 27 18.7311370 0.033494604338 11 S 28 2.8253944 0.234726953484 11 S 29 0.6401217 0.813757326146 12 S 30 0.1612778 1.000000000000 H 13 S 31 18.7311370 0.033494604338 13 S 32 2.8253944 0.234726953484 13 S 33 0.6401217 0.813757326146 14 S 34 0.1612778 1.000000000000 H 15 S 35 18.7311370 0.033494604338 15 S 36 2.8253944 0.234726953484 15 S 37 0.6401217 0.813757326146 16 S 38 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 32.3646136204 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=BHHLYP NRAD = 96 NLEB = 302 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=CONICAL EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=BHHLYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 128000000 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= 128000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 mem10= 0 mem22= 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 38 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 3 IROOT = 1 MULT = 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F TRNSD = F TAMMD = T TPA = F ALPHA = F BETA = F PFREQ = 0.00 0.00 NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 38 ..... 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 91.38% ----------------------------- 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 = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 2.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 3.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T --------------------------------------- CONICAL INTERSECTION POINT LOCATION RUN --------------------------------------- IXROOT(1)= 0 IXROOT(2)= 1 SYMOFF = T DEBUG = F TOLSTP = 1.000E-06 TOLGRD = 5.000E-03 ALPHA = 2.000E-02 SIGMA = 3.500E+00 CONICAL INTERSECTION SEARCH BY BRANCHING PLANE UPDATING METHOD REFERENCE: S. MAEDA, K. OHNO, AND K. MOROKUMA, J. CHEM. THEORY COMPUT. 6, 1538 (2010). PROGRAMMED BY NORIYUKI MINEZAWA BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -1.3938783800 -0.0202337300 0.0570830800 H 1.0 -2.0240581600 -0.6969520200 0.6131601200 H 1.0 -1.9929016800 0.5958711100 -0.6571773200 H 1.0 0.7030367200 0.5766660700 0.5841845800 H 1.0 0.5247810000 -0.7166390500 -0.6373437700 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 72.03% ------------- 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 15726 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 74.26% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3223 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 969 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8213 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6131 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 6037 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC = 7437 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC =10419 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 87 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6517 II,JST,KST,LST = 15 1 1 1 NREC = 14 INTLOC =14863 II,JST,KST,LST = 16 1 1 1 NREC = 16 INTLOC =10188 SCHWARZ INEQUALITY TEST SKIPPED 25 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262642 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 90.83% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 32.3646136204 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 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= 266475 WORDS. DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 EXCHANGE FUNCTIONAL =B88&HFX CORRELATION FUNCTIONAL=LYP88 DFT THRESHOLD =.230E-07 GRID CHANGE THRESHOLD =.300E-03 FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -77.6620442349 -77.6620442349 0.134466011 0.419126679 2 1 0 -77.8458851245 -0.1838408896 0.063031346 0.055152101 3 2 0 -77.8587893009 -0.0129041764 0.018442892 0.019302109 4 3 0 -77.8605428003 -0.0017534994 0.012071657 0.011064073 5 4 0 -77.8610662943 -0.0005234940 0.004342910 0.003838387 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.3677122747 -0.5066459804 0.033137552 0.063427834 7 6 0 -78.3711825039 -0.0034702292 0.014906074 0.016186244 8 7 0 -78.3715592120 -0.0003767081 0.007393155 0.008285047 9 8 0 -78.3717477646 -0.0001885526 0.000879957 0.000924970 10 9 0 -78.3717492660 -0.0000015014 0.000714340 0.000489965 11 10 0 -78.3717506746 -0.0000014086 0.000275738 0.000460928 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -78.3719292353 -0.0001785607 0.000537555 0.000850518 13 12 0 -78.3719299601 -0.0000007249 0.000410124 0.000228535 14 13 0 -78.3719298918 0.0000000683 0.000196490 0.000346359 15 14 0 -78.3719301423 -0.0000002505 0.000032295 0.000035396 16 15 0 -78.3719301468 -0.0000000045 0.000021526 0.000035345 17 16 0 -78.3719301500 -0.0000000032 0.000018403 0.000017561 18 17 0 -78.3719301512 -0.0000000012 0.000004216 0.000003014 19 18 0 -78.3719301512 -0.0000000000 0.000000265 0.000000191 20 19 0 -78.3719301512 0.0000000000 0.000000047 0.000000030 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3719301512 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3405559165 TOTAL ELECTRON NUMBER = 15.9999768925 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.6054 -10.6024 -0.8532 -0.6766 -0.4990 A A A A A 1 C 1 S 0.126404 0.985853 -0.157264 0.121565 0.011450 2 C 1 S 0.004906 0.039976 0.307913 -0.242900 -0.028773 3 C 1 X 0.000422 -0.000161 -0.089616 -0.171585 0.368137 4 C 1 Y -0.000004 -0.000093 -0.007691 0.002179 0.009857 5 C 1 Z -0.000020 0.000046 0.001941 -0.002604 0.070750 6 C 1 S 0.001641 -0.012336 0.243724 -0.241360 -0.004357 7 C 1 X -0.001819 0.000772 -0.002941 -0.062863 0.134965 8 C 1 Y -0.000026 0.000309 -0.002719 0.002411 0.005694 9 C 1 Z 0.000008 0.000004 -0.000645 0.000914 0.036630 10 C 1 XX -0.001215 -0.005985 0.012966 0.003120 -0.006339 11 C 1 YY -0.000971 -0.006489 -0.007534 -0.003847 0.009708 12 C 1 ZZ -0.000923 -0.006567 -0.006711 -0.000210 0.006991 13 C 1 XY 0.000010 0.000036 0.001072 -0.000878 0.006907 14 C 1 XZ 0.000020 0.000043 0.000194 -0.002506 0.001551 15 C 1 YZ 0.000072 0.000179 0.009817 -0.015020 0.008511 16 C 2 S 0.985823 -0.126778 -0.155559 -0.123527 0.008546 17 C 2 S 0.039818 -0.005338 0.304681 0.246861 -0.022957 18 C 2 X 0.000076 -0.000451 0.092433 -0.161028 -0.362926 19 C 2 Y -0.000107 0.000013 -0.004812 -0.016945 -0.136346 20 C 2 Z -0.000116 0.000020 -0.009122 -0.002016 0.134646 21 C 2 S -0.011534 0.004663 0.242928 0.246236 0.005395 22 C 2 X -0.000362 0.001901 0.004057 -0.060657 -0.129630 23 C 2 Y 0.000077 -0.000072 -0.001734 -0.005610 -0.056036 24 C 2 Z 0.000339 0.000002 -0.003934 -0.002288 0.053196 25 C 2 XX -0.006088 0.000334 0.012701 -0.003587 -0.007212 26 C 2 YY -0.006492 0.000694 -0.007923 0.003464 0.011707 27 C 2 ZZ -0.006553 0.000763 -0.006298 0.000685 0.005121 28 C 2 XY 0.000079 -0.000009 0.001294 0.002709 0.010424 29 C 2 XZ -0.000040 0.000035 -0.000658 0.000500 -0.002852 30 C 2 YZ -0.000180 -0.000026 -0.009535 -0.015009 -0.009052 31 H 3 S -0.000320 -0.000075 0.084823 0.150814 0.209960 32 H 3 S 0.002189 -0.000024 0.015753 0.065550 0.161141 33 H 4 S -0.000208 -0.000098 0.082230 0.134152 0.011605 34 H 4 S 0.002213 0.000133 0.015748 0.059445 0.011006 35 H 5 S -0.000132 -0.000307 0.084274 -0.153010 0.154954 36 H 5 S 0.000625 0.002082 0.016085 -0.067239 0.114407 37 H 6 S -0.000167 -0.000188 0.088032 -0.136586 0.066690 38 H 6 S 0.000638 0.002219 0.016312 -0.059241 0.057103 6 7 8 9 10 -0.4883 -0.4751 -0.2071 -0.0473 0.1755 A A A A A 1 C 1 S 0.001147 -0.007719 0.007040 0.005017 0.099912 2 C 1 S -0.002894 0.019709 -0.018366 -0.006562 -0.116276 3 C 1 X 0.057582 -0.161507 0.021403 -0.002364 -0.057000 4 C 1 Y 0.319346 0.111981 -0.294383 -0.222238 -0.006982 5 C 1 Z 0.194493 0.241597 0.247296 0.289729 -0.018154 6 C 1 S 0.002304 0.008600 -0.007985 -0.045226 -1.438094 7 C 1 X 0.019654 -0.059855 0.012236 -0.005976 -0.231076 8 C 1 Y 0.136964 0.050957 -0.262200 -0.277222 -0.003130 9 C 1 Z 0.073790 0.113865 0.283651 0.318220 -0.021660 10 C 1 XX 0.004056 0.005243 -0.002610 0.003180 0.015939 11 C 1 YY -0.003642 -0.007147 0.002000 -0.000411 0.005531 12 C 1 ZZ -0.000258 -0.003303 0.001808 -0.001152 0.005338 13 C 1 XY 0.010507 0.015337 -0.021333 0.014305 0.000967 14 C 1 XZ 0.017146 -0.001396 -0.022179 0.021017 0.001391 15 C 1 YZ -0.001958 -0.006545 0.001291 -0.002118 0.005939 16 C 2 S -0.004198 -0.009859 -0.006547 0.004017 -0.120335 17 C 2 S 0.008517 0.025668 0.013048 -0.007104 0.151248 18 C 2 X -0.050114 0.181267 -0.018693 0.024334 -0.100116 19 C 2 Y 0.249770 -0.171688 0.296768 -0.230188 0.013579 20 C 2 Z -0.092960 0.277508 0.242701 -0.284874 -0.032868 21 C 2 S 0.016188 0.008834 0.026427 -0.023362 1.748483 22 C 2 X -0.023640 0.069935 -0.030201 0.019310 -0.365427 23 C 2 Y 0.106961 -0.078806 0.264660 -0.284247 0.010463 24 C 2 Z -0.028282 0.130270 0.277862 -0.313967 -0.096904 25 C 2 XX -0.001522 0.004828 0.000431 -0.000003 -0.013966 26 C 2 YY -0.000426 -0.002704 -0.001458 0.000177 -0.007183 27 C 2 ZZ 0.003480 -0.008054 0.000150 0.001080 -0.006892 28 C 2 XY -0.002588 0.016726 -0.020997 -0.014071 -0.000126 29 C 2 XZ 0.016002 -0.005388 0.023193 0.021092 -0.001427 30 C 2 YZ -0.003235 0.005030 -0.001025 0.001105 0.005159 31 H 3 S -0.105929 0.104425 -0.094328 -0.075030 -0.048141 32 H 3 S -0.087962 0.079082 -0.164076 -0.153614 -1.046163 33 H 4 S 0.146030 -0.218869 0.089070 0.092885 -0.056377 34 H 4 S 0.121567 -0.176787 0.162180 0.176853 -1.148847 35 H 5 S 0.196355 0.063493 -0.080880 0.086604 0.051825 36 H 5 S 0.156992 0.045617 -0.148328 0.171475 0.947130 37 H 6 S -0.184619 -0.172774 0.098855 -0.082527 0.038906 38 H 6 S -0.148830 -0.137961 0.172413 -0.162552 0.773391 11 12 13 14 15 0.1915 0.2408 0.2480 0.3596 0.5647 A A A A A 1 C 1 S -0.094740 -0.008547 0.002022 0.081318 -0.020921 2 C 1 S 0.148078 0.025783 -0.007142 -0.068685 -0.295622 3 C 1 X 0.188685 -0.008688 -0.042555 0.201820 0.558540 4 C 1 Y -0.045018 0.146503 -0.274830 0.016509 -0.039321 5 C 1 Z -0.025990 0.195534 -0.230539 0.009730 -0.103517 6 C 1 S 1.648211 0.069030 -0.052323 -2.468773 -0.163534 7 C 1 X 0.659834 0.025246 -0.154847 2.691815 -0.999004 8 C 1 Y -0.156169 0.300400 -1.135518 0.027666 0.065939 9 C 1 Z -0.054869 0.900594 -0.674049 -0.032989 0.098261 10 C 1 XX 0.005337 -0.000762 0.003118 0.015947 -0.108758 11 C 1 YY -0.006942 0.002738 -0.000865 -0.010741 0.014214 12 C 1 ZZ -0.006085 -0.000657 -0.003151 -0.008557 0.014806 13 C 1 XY 0.000274 -0.017085 -0.008827 -0.003167 -0.004123 14 C 1 XZ 0.002068 0.014045 0.009557 -0.001097 0.006302 15 C 1 YZ 0.004848 0.002806 0.000001 -0.022083 0.007714 16 C 2 S -0.066515 0.008358 0.013150 -0.082149 -0.020318 17 C 2 S 0.115410 -0.020329 -0.004028 0.070986 -0.295326 18 C 2 X -0.171186 -0.021805 0.041785 0.200204 -0.573939 19 C 2 Y 0.004722 0.241188 0.197049 0.036984 0.014813 20 C 2 Z -0.027936 -0.274096 -0.141161 -0.012275 -0.056822 21 C 2 S 1.193481 -0.105147 -0.389111 2.507058 -0.147886 22 C 2 X -0.577115 -0.048658 0.096179 2.665316 1.019505 23 C 2 Y 0.039742 0.695607 0.928180 0.143874 -0.027046 24 C 2 Z -0.087158 -1.093790 -0.264455 -0.173230 0.032650 25 C 2 XX 0.008308 0.003851 0.001695 -0.014811 -0.106002 26 C 2 YY -0.005685 -0.000578 -0.001150 0.009802 0.013103 27 C 2 ZZ -0.003629 -0.002239 0.002636 0.009130 0.016418 28 C 2 XY -0.000870 0.012781 -0.014661 -0.002076 -0.003910 29 C 2 XZ -0.000177 0.008691 -0.014642 0.002710 0.004020 30 C 2 YZ -0.005847 0.001993 -0.000415 -0.022544 -0.008085 31 H 3 S -0.007262 0.017054 0.005934 0.025971 0.002719 32 H 3 S -0.857572 1.367719 1.150814 0.748148 0.209930 33 H 4 S -0.012391 -0.020969 -0.007958 0.064770 0.059112 34 H 4 S -0.947474 -1.343652 -0.688479 0.334133 0.095136 35 H 5 S -0.011414 -0.007602 0.013756 -0.020897 -0.021394 36 H 5 S -1.088023 -0.922340 1.446942 -0.743452 0.244495 37 H 6 S -0.024405 0.020576 -0.010509 -0.062680 0.072130 38 H 6 S -1.280191 0.898715 -1.345491 -0.397199 0.072756 16 17 18 19 20 0.6538 0.6569 0.7150 0.7506 0.7773 A A A A A 1 C 1 S -0.003670 -0.003517 -0.060585 -0.053656 0.014083 2 C 1 S -0.031105 -0.029107 0.050271 -0.429676 -0.105899 3 C 1 X -0.083764 -0.063605 -0.623581 -0.199036 0.079812 4 C 1 Y 0.372569 -0.660804 -0.001393 0.037832 -0.484965 5 C 1 Z -0.513422 0.530350 -0.167269 0.328380 -0.373720 6 C 1 S 0.104805 -0.086780 -0.075720 1.240770 0.326755 7 C 1 X 0.269884 0.220919 1.100501 0.495321 0.170613 8 C 1 Y -0.242644 0.746027 0.187234 -0.159981 1.704309 9 C 1 Z 0.596278 -0.315964 0.477161 -0.956357 1.041761 10 C 1 XX -0.000847 -0.022212 -0.131706 -0.086964 0.025088 11 C 1 YY -0.003007 0.003897 0.020333 -0.039975 -0.004421 12 C 1 ZZ -0.007349 -0.002972 0.019233 -0.015211 -0.015991 13 C 1 XY 0.005718 -0.004270 -0.057018 0.060348 -0.053636 14 C 1 XZ 0.018963 -0.002239 -0.027824 0.001422 -0.114933 15 C 1 YZ -0.009867 -0.004203 -0.061960 -0.097487 0.012537 16 C 2 S 0.005202 0.010215 0.067247 -0.007008 -0.023927 17 C 2 S -0.039984 0.009228 0.078390 -0.444823 -0.088490 18 C 2 X 0.027131 -0.064788 -0.582039 -0.197161 0.256607 19 C 2 Y -0.549160 -0.510395 0.121816 0.233136 0.345694 20 C 2 Z -0.650069 -0.344914 0.189633 -0.325144 -0.077757 21 C 2 S 0.151981 0.030975 -0.086750 0.890917 0.544569 22 C 2 X -0.009429 0.252168 1.050303 -0.264344 -0.526270 23 C 2 Y 0.442075 0.608740 -0.103158 -0.647639 -1.344886 24 C 2 Z 0.677438 0.118547 -0.433929 1.023463 0.079342 25 C 2 XX 0.002029 0.019562 0.147309 -0.000658 -0.031538 26 C 2 YY -0.005665 0.004402 -0.005514 -0.054605 -0.012704 27 C 2 ZZ -0.001169 -0.008352 -0.013235 -0.022897 -0.001940 28 C 2 XY 0.005098 0.001213 0.044813 -0.077626 -0.000427 29 C 2 XZ -0.018586 0.007446 0.004254 0.035417 0.097613 30 C 2 YZ -0.003855 -0.009051 -0.082357 0.043645 0.039239 31 H 3 S -0.061209 0.196055 0.393106 -0.484604 -0.345761 32 H 3 S -0.132125 0.233656 0.180635 -0.481065 -0.498571 33 H 4 S 0.069894 -0.068346 0.265717 -0.002486 0.082773 34 H 4 S 0.134169 -0.133211 0.122861 0.126103 0.064611 35 H 5 S -0.153448 -0.152713 -0.426997 -0.235113 -0.391966 36 H 5 S -0.245200 -0.160455 -0.213740 -0.026453 -0.638606 37 H 6 S 0.040146 0.092192 -0.071462 -0.569968 0.360387 38 H 6 S 0.135187 0.123744 -0.131315 -0.395265 0.491487 21 22 23 24 25 0.7839 0.9522 0.9656 1.0178 1.0554 A A A A A 1 C 1 S 0.022603 0.011538 -0.004572 0.023420 0.013479 2 C 1 S 0.477163 -0.020645 0.134093 -0.449976 -1.097884 3 C 1 X -0.068687 -0.050776 -0.081739 -0.512921 -0.408778 4 C 1 Y 0.008815 -0.026031 -0.683514 -0.005160 -0.004605 5 C 1 Z 0.212668 0.055269 -0.629529 -0.040353 -0.008334 6 C 1 S -0.945402 0.028396 -0.313725 0.756120 2.164601 7 C 1 X -0.536905 0.071099 0.163720 0.810299 0.762236 8 C 1 Y 0.168127 0.158630 1.172840 0.047085 -0.010906 9 C 1 Z -0.786163 -0.178076 1.095038 0.133675 0.006291 10 C 1 XX 0.032086 0.013143 0.018257 -0.079417 -0.106526 11 C 1 YY 0.038586 -0.006904 -0.008659 0.003871 -0.025010 12 C 1 ZZ 0.036100 -0.007590 0.000000 -0.012092 -0.032561 13 C 1 XY 0.061805 -0.083120 0.138461 0.035750 0.005285 14 C 1 XZ -0.019781 0.075021 0.139501 -0.002713 0.035721 15 C 1 YZ 0.064707 0.023750 -0.025807 0.100867 0.088735 16 C 2 S 0.044017 -0.009709 0.010622 -0.024236 0.008140 17 C 2 S 0.422553 0.260167 0.015226 0.612273 -1.022037 18 C 2 X -0.082540 -0.121703 -0.067101 -0.549901 0.292958 19 C 2 Y 0.260499 0.641005 0.069195 -0.191101 0.088030 20 C 2 Z -0.405640 -0.635032 0.026408 0.137156 -0.015072 21 C 2 S -1.164542 -0.466466 0.007188 -1.075091 2.076211 22 C 2 X 0.296737 0.195430 0.138869 0.886793 -0.545833 23 C 2 Y -0.866708 -1.121143 -0.197177 0.285417 -0.140985 24 C 2 Z 1.283440 1.114742 -0.134810 -0.267265 0.004566 25 C 2 XX 0.065464 0.022300 0.021219 0.095369 -0.094277 26 C 2 YY 0.017836 0.017037 -0.005426 0.002262 -0.024694 27 C 2 ZZ 0.043037 -0.005413 -0.003574 0.015253 -0.029004 28 C 2 XY -0.075737 0.135136 -0.079412 -0.047535 0.020746 29 C 2 XZ 0.060356 -0.128158 -0.088297 0.030218 -0.021810 30 C 2 YZ -0.089961 0.034783 -0.010372 0.108805 -0.065461 31 H 3 S 0.043580 0.448509 0.065360 -0.679915 0.407039 32 H 3 S -0.252212 -1.134937 -0.011918 1.329032 -1.072985 33 H 4 S 0.699517 -0.784510 0.011311 -0.338577 0.276017 34 H 4 S 0.507858 1.757065 0.078724 0.567101 -0.799525 35 H 5 S 0.369666 0.073486 0.595302 0.474818 0.491961 36 H 5 S 0.394203 -0.073416 -1.402115 -0.923779 -1.185643 37 H 6 S 0.237350 0.117414 -0.690365 0.450332 0.391285 38 H 6 S 0.103851 -0.127613 1.593209 -0.680156 -1.037405 26 27 28 29 30 1.1192 1.6540 1.8292 1.8898 1.9443 A A A A A 1 C 1 S -0.032628 0.000989 -0.002401 -0.000224 -0.001177 2 C 1 S -1.407686 0.006872 -0.077573 0.007816 0.029464 3 C 1 X 0.291989 -0.003435 0.025471 0.014383 -0.030454 4 C 1 Y 0.013900 -0.038238 0.008843 0.137464 -0.023626 5 C 1 Z -0.013100 0.001737 -0.122430 0.044596 0.061138 6 C 1 S 4.864262 -0.008155 0.076389 -0.134125 0.103781 7 C 1 X -1.893950 -0.023500 -0.106012 0.370247 0.026270 8 C 1 Y -0.136865 0.022875 -0.544972 0.353103 0.346106 9 C 1 Z -0.000449 -0.022018 -0.156096 0.654774 -0.008710 10 C 1 XX 0.001369 0.009008 -0.005763 -0.070474 -0.014908 11 C 1 YY -0.110602 -0.575573 -0.381367 -0.146925 -0.469882 12 C 1 ZZ -0.098233 0.570058 0.375912 0.224661 0.499359 13 C 1 XY 0.013249 -0.132894 0.216010 0.563400 -0.263847 14 C 1 XZ -0.000021 0.081891 -0.526474 -0.079091 0.374923 15 C 1 YZ -0.117749 0.028926 0.054555 0.135423 0.062984 16 C 2 S 0.033756 0.001319 0.002908 0.001435 0.002177 17 C 2 S 1.397313 0.010101 -0.017061 0.014761 0.068888 18 C 2 X 0.294042 -0.002225 -0.029851 0.062058 0.029223 19 C 2 Y 0.017795 -0.041722 0.014606 0.131622 -0.027031 20 C 2 Z -0.009932 0.021039 -0.119542 0.011529 0.062573 21 C 2 S -4.852070 -0.041211 -0.155368 0.206303 -0.076294 22 C 2 X -1.881575 -0.010791 0.097848 0.193514 -0.127259 23 C 2 Y -0.005340 -0.021357 0.569646 0.119691 -0.466376 24 C 2 Z 0.146383 0.035870 -0.229889 -0.587347 0.304200 25 C 2 XX -0.002435 -0.005048 0.071154 -0.016200 -0.068705 26 C 2 YY 0.101938 -0.576845 0.242819 -0.046983 0.614844 27 C 2 ZZ 0.108809 0.586476 -0.326971 0.078432 -0.530594 28 C 2 XY -0.018195 0.137713 0.103271 -0.630799 -0.036440 29 C 2 XZ 0.005609 -0.003652 0.511957 -0.328547 -0.261578 30 C 2 YZ -0.122904 0.003559 0.087386 0.072781 -0.000368 31 H 3 S 0.151314 -0.054914 0.356210 0.349278 -0.290836 32 H 3 S 0.177153 0.025038 0.175469 0.129855 -0.153355 33 H 4 S 0.177106 0.056873 -0.262335 -0.215022 0.265916 34 H 4 S 0.189112 -0.014596 -0.079011 -0.077244 0.109848 35 H 5 S -0.106797 0.032572 0.269810 -0.491515 -0.144977 36 H 5 S -0.154947 -0.008217 0.114980 -0.234418 -0.066725 37 H 6 S -0.184463 -0.018426 -0.251179 0.334795 0.082284 38 H 6 S -0.238339 0.031288 -0.127815 0.090843 0.064873 31 32 33 34 35 2.0370 2.1015 2.2892 2.6095 2.6396 A A A A A 1 C 1 S 0.037197 -0.025277 -0.027624 0.009730 0.001044 2 C 1 S 0.322863 -0.381712 0.030734 0.006776 0.023463 3 C 1 X -0.068381 0.311728 -0.024826 0.115452 0.074916 4 C 1 Y 0.009990 0.023105 -0.026649 0.106657 -0.004317 5 C 1 Z -0.011342 0.012548 -0.016272 -0.055781 0.090606 6 C 1 S -1.257848 0.405829 0.470533 -0.425839 -0.188821 7 C 1 X 0.066740 -0.317689 0.341123 0.312080 0.199602 8 C 1 Y 0.166108 0.040215 -0.089629 0.052095 -0.010390 9 C 1 Z 0.193269 0.017143 -0.038618 -0.065423 0.031691 10 C 1 XX 0.044962 0.602239 -0.138601 -0.121496 -0.040350 11 C 1 YY -0.113572 -0.421730 0.092350 0.074149 -0.024663 12 C 1 ZZ 0.090733 -0.390990 0.007957 0.030247 0.021970 13 C 1 XY 0.035742 -0.045002 -0.037636 0.001473 0.898341 14 C 1 XZ -0.058699 -0.004841 -0.054239 0.812498 0.403777 15 C 1 YZ -0.675044 0.171275 0.790335 0.036853 -0.019900 16 C 2 S -0.039615 -0.020895 -0.024107 -0.010440 -0.016974 17 C 2 S -0.371877 -0.346966 0.044879 -0.009419 0.006978 18 C 2 X -0.085052 -0.297581 0.028442 0.127509 0.024091 19 C 2 Y 0.003323 -0.016989 -0.017977 0.088316 0.048469 20 C 2 Z -0.005601 0.032774 -0.005065 0.007755 0.104220 21 C 2 S 1.315701 0.279975 0.370952 0.435815 0.360011 22 C 2 X 0.060457 0.316837 -0.347123 0.302738 0.103573 23 C 2 Y 0.013353 -0.053299 0.039374 0.039824 0.034093 24 C 2 Z -0.209933 -0.015499 -0.039128 0.024515 0.038175 25 C 2 XX 0.001997 0.599644 -0.135031 0.236862 0.085940 26 C 2 YY 0.006615 -0.384103 0.039016 -0.142879 -0.011224 27 C 2 ZZ -0.049527 -0.420821 0.060817 -0.077523 -0.128439 28 C 2 XY -0.141154 -0.063063 0.015762 -0.396215 0.811937 29 C 2 XZ 0.018034 -0.110124 0.052370 0.871499 -0.023711 30 C 2 YZ -0.736756 -0.092231 -0.744655 0.021796 -0.099769 31 H 3 S -0.302903 -0.036424 -0.335538 0.438596 -0.367434 32 H 3 S -0.104457 -0.017999 -0.049713 -0.153440 0.122827 33 H 4 S -0.495563 0.070851 -0.388089 -0.383619 0.195461 34 H 4 S -0.146477 -0.065783 -0.049132 0.195758 -0.118817 35 H 5 S 0.308485 -0.095835 -0.285986 -0.304229 -0.473673 36 H 5 S 0.038636 -0.012470 -0.085955 0.090572 0.157012 37 H 6 S 0.471665 0.026460 -0.492277 0.210551 0.398243 38 H 6 S 0.189724 -0.083588 -0.042940 -0.121841 -0.200577 36 37 38 2.7746 4.2320 4.3732 A A A 1 C 1 S -0.080679 -0.326656 -0.334850 2 C 1 S 0.172256 2.153118 2.149802 3 C 1 X -0.599917 -0.111888 0.278772 4 C 1 Y 0.021905 0.006719 0.005713 5 C 1 Z 0.036766 0.003378 -0.014803 6 C 1 S 2.031867 0.997072 1.672323 7 C 1 X -1.197678 0.173470 -0.144084 8 C 1 Y -0.020005 -0.025752 -0.038257 9 C 1 Z 0.030759 -0.005023 -0.001978 10 C 1 XX 1.041420 -1.196400 -1.695622 11 C 1 YY -0.563163 -1.278698 -1.280812 12 C 1 ZZ -0.563101 -1.275778 -1.280710 13 C 1 XY 0.112165 -0.012369 -0.012261 14 C 1 XZ 0.090183 -0.015225 0.004293 15 C 1 YZ 0.016341 -0.035636 0.000427 16 C 2 S 0.078974 -0.338066 0.323415 17 C 2 S -0.165720 2.224340 -2.074820 18 C 2 X -0.604002 0.100870 0.284717 19 C 2 Y 0.023810 0.008197 -0.005241 20 C 2 Z 0.028626 0.002479 -0.013465 21 C 2 S -2.024209 1.061274 -1.630634 22 C 2 X -1.202009 -0.153770 -0.150144 23 C 2 Y -0.029953 -0.003620 0.017407 24 C 2 Z 0.064546 -0.040995 0.026076 25 C 2 XX -1.019083 -1.248116 1.650003 26 C 2 YY 0.543748 -1.323205 1.238412 27 C 2 ZZ 0.548539 -1.318857 1.234587 28 C 2 XY -0.042623 -0.016645 0.019893 29 C 2 XZ 0.215370 -0.001237 -0.033471 30 C 2 YZ 0.011991 0.034028 0.004006 31 H 3 S 0.096966 0.155955 -0.111814 32 H 3 S -0.123260 -0.351287 0.300478 33 H 4 S -0.060568 0.125960 -0.068201 34 H 4 S 0.001938 -0.357104 0.259597 35 H 5 S -0.155346 0.150174 0.121707 36 H 5 S 0.149582 -0.346373 -0.300849 37 H 6 S 0.088750 0.134478 0.080744 38 H 6 S -0.019343 -0.356414 -0.293416 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 9.29 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 93.56% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.0966076096 TWO ELECTRON ENERGY = 57.3600638380 NUCLEAR REPULSION ENERGY = 32.3646136204 ------------------ TOTAL ENERGY = -78.3719301512 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3600638380 NUCLEUS-ELECTRON POTENTIAL ENERGY = -245.8710925378 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646136204 ------------------ TOTAL POTENTIAL ENERGY = -156.1464150794 TOTAL KINETIC ENERGY = 77.7744849282 VIRIAL RATIO (V/T) = 2.0076817638 --------------------------------------- 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 0.033210 1.965952 0.882600 0.651707 0.643308 2 1.965891 0.033246 0.872534 0.650886 0.779570 3 0.000420 0.000001 0.060619 0.190188 0.348562 4 0.000417 0.000001 0.058244 0.154167 0.001611 5 0.000030 0.000386 0.060203 0.195705 0.187993 6 0.000033 0.000414 0.065801 0.157348 0.038956 6 7 8 2.000000 2.000000 2.000000 1 0.763233 0.520856 0.896294 2 0.413506 0.745560 0.890679 3 0.085959 0.080677 0.054373 4 0.172498 0.385856 0.054142 5 0.297060 0.029572 0.041354 6 0.267743 0.237479 0.063158 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99361 1.98056 2 C 1 S 0.69197 0.36803 3 C 1 X 0.74541 0.65910 4 C 1 Y 0.67318 0.62440 5 C 1 Z 0.57094 0.52459 6 C 1 S 0.60523 0.34452 7 C 1 X 0.22969 0.38201 8 C 1 Y 0.38032 0.47620 9 C 1 Z 0.43700 0.48579 10 C 1 XX 0.01515 0.18488 11 C 1 YY -0.00539 0.13412 12 C 1 ZZ -0.00776 0.13051 13 C 1 XY 0.01204 0.02617 14 C 1 XZ 0.01099 0.01986 15 C 1 YZ 0.00480 0.00683 16 C 2 S 1.99362 1.98048 17 C 2 S 0.69099 0.36800 18 C 2 X 0.74118 0.65542 19 C 2 Y 0.66403 0.61646 20 C 2 Z 0.57306 0.52536 21 C 2 S 0.61379 0.34799 22 C 2 X 0.23098 0.38300 23 C 2 Y 0.38040 0.47459 24 C 2 Z 0.43412 0.48571 25 C 2 XX 0.01408 0.18295 26 C 2 YY -0.00586 0.13385 27 C 2 ZZ -0.00654 0.13249 28 C 2 XY 0.01203 0.02624 29 C 2 XZ 0.01133 0.02041 30 C 2 YZ 0.00464 0.00651 31 H 3 S 0.52146 0.47644 32 H 3 S 0.29934 0.35198 33 H 4 S 0.50485 0.46410 34 H 4 S 0.32208 0.36595 35 H 5 S 0.51554 0.46866 36 H 5 S 0.29676 0.35035 37 H 6 S 0.51792 0.47691 38 H 6 S 0.31301 0.35858 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2225572 2 0.5051982 5.2194920 3 -0.0464345 0.3630716 0.5586192 4 -0.0527885 0.3617879 -0.0546352 0.5680052 5 0.3667742 -0.0394030 0.0048479 -0.0027393 0.5382372 6 0.3618529 -0.0582750 -0.0046692 0.0073043 -0.0554142 6 6 0.5801332 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.357159 -0.357159 6.347561 -0.347561 2 C 6.351872 -0.351872 6.339465 -0.339465 3 H 0.820800 0.179200 0.828419 0.171581 4 H 0.826934 0.173066 0.830053 0.169947 5 H 0.812303 0.187697 0.819011 0.180989 6 H 0.830932 0.169068 0.835490 0.164510 ------------------------------- 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 1.395 1.984 1 5 1.081 0.943 1 6 1.093 0.949 2 3 1.079 0.942 2 4 1.117 0.949 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.844 3.844 -0.000 2 C 3.844 3.844 0.000 3 H 0.919 0.919 -0.000 4 H 0.926 0.926 -0.000 5 H 0.922 0.922 0.000 6 H 0.920 0.920 -0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032746 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.021723 -0.128660 -0.105560 0.167834 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 93.55% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.0 SECONDS, CPU UTILIZATION IS 93.54% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.54 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.6 SECONDS, CPU UTILIZATION IS 94.38% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 80435 WORDS. USING 1055955 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 25/ 117 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9040 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 94.44% BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 0.0000000000 C 6.0 -1.3938783800 -0.0202337300 0.0570830800 H 1.0 -2.0240581600 -0.6969520200 0.6131601200 H 1.0 -1.9929016800 0.5958711100 -0.6571773200 H 1.0 0.7030367200 0.5766660700 0.5841845800 H 1.0 0.5247810000 -0.7166390500 -0.6373437700 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.7 SECONDS, CPU UTILIZATION IS 94.44% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 3223 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 969 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8213 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6131 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 6037 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC = 7437 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC =10419 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 87 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6517 II,JST,KST,LST = 15 1 1 1 NREC = 14 INTLOC =14863 II,JST,KST,LST = 16 1 1 1 NREC = 16 INTLOC =10188 SCHWARZ INEQUALITY TEST SKIPPED 25 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262642 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 94.44% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29161 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 308210 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 509522 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 3.095076 EV STATE NUMBER 2 ENERGY = 7.936489 EV STATE NUMBER 3 ENERGY = 8.112091 EV MAX ERROR = 3.520E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 2.329691 EV STATE NUMBER 2 ENERGY = 7.804438 EV STATE NUMBER 3 ENERGY = 8.019373 EV MAX ERROR = 3.565E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 2.318680 EV STATE NUMBER 2 ENERGY = 7.793819 EV STATE NUMBER 3 ENERGY = 8.013841 EV MAX ERROR = 1.031E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 2.318555 EV STATE NUMBER 2 ENERGY = 7.769944 EV STATE NUMBER 3 ENERGY = 7.942247 EV MAX ERROR = 5.946E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 17 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 2.318552 EV STATE NUMBER 2 ENERGY = 7.761113 EV STATE NUMBER 3 ENERGY = 7.916382 EV MAX ERROR = 8.634E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 18 TO 19 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.318552 EV STATE NUMBER 2 ENERGY = 7.756311 EV STATE NUMBER 3 ENERGY = 7.908144 EV MAX ERROR = 4.410E-05 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 20 TO 21 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.318552 EV STATE NUMBER 2 ENERGY = 7.755285 EV STATE NUMBER 3 ENERGY = 7.906294 EV MAX ERROR = 3.771E-06 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 22 TO 23 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.318552 EV STATE NUMBER 2 ENERGY = 7.755229 EV STATE NUMBER 3 ENERGY = 7.906178 EV MAX ERROR = 2.501E-07 / 1.000E-07 ITERATION # 9 CURRENT VECTORS 24 TO 25 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 2.318552 EV STATE NUMBER 2 ENERGY = 7.755225 EV STATE NUMBER 3 ENERGY = 7.906169 EV MAX ERROR = 1.019E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 25 / 150 NUMBER OF ITERATIONS / MAX = 9 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0007758 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 1.774325 EV OSCILLATOR STRENGTH = 0.029431 LAMBDA DIAGNOSTIC = 0.868 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.052583 0.000000 6 9 -0.030482 0.000000 7 9 0.144747 0.000000 8 9 0.974117 0.000000 3 10 0.038884 0.000000 4 11 0.047718 0.000000 7 12 0.053436 0.000000 8 12 -0.056000 0.000000 6 13 -0.035175 0.000000 5 14 -0.060776 0.000000 5 18 -0.045210 0.000000 STATE # 2 ENERGY = 7.210997 EV OSCILLATOR STRENGTH = 0.006315 LAMBDA DIAGNOSTIC = 0.641 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.416950 0.000000 6 9 -0.088346 0.000000 7 9 -0.372019 0.000000 8 10 -0.807131 0.000000 6 11 0.034154 0.000000 8 11 0.094567 0.000000 5 12 0.035053 0.000000 8 12 -0.105397 0.000000 STATE # 3 ENERGY = 7.361942 EV OSCILLATOR STRENGTH = 0.023251 LAMBDA DIAGNOSTIC = 0.644 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.080839 0.000000 5 9 -0.521668 0.000000 6 9 0.048264 0.000000 7 9 0.572336 0.000000 8 9 -0.036534 0.000000 8 10 -0.527809 0.000000 8 11 0.284538 0.000000 8 12 0.136210 0.000000 8 13 0.053865 0.000000 8 14 0.031383 0.000000 5 17 0.031890 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3719301512 0.000 1 A -78.3067249208 1.774 0.8187 0.0155 -0.0805 0.0294 2 A -78.1069308724 7.211 0.1055 0.1480 -0.0520 0.0063 3 A -78.1013837662 7.362 -0.1872 0.2874 -0.1061 0.0233 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 5.437 -0.2120 0.0825 -0.3407 0.4097 0.0224 1 -> 3 5.588 -0.0779 0.1414 0.1420 0.2151 0.0063 2 -> 3 0.151 -0.9138 0.1032 -0.0846 0.9235 0.0032 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3067249208 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 9.36 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.4 SECONDS, CPU UTILIZATION IS 95.87% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.654E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 1.456E-04 ITER# 2 ERROR = 3.728E-05 ITER# 3 ERROR = 4.821E-06 ITER# 4 ERROR = 1.971E-07 ITER# 5 ERROR = 1.698E-08 ITER# 6 ERROR = 2.737E-09 ITER# 7 ERROR = 1.730E-10 ITER# 8 ERROR = 6.135E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 402470 WORDS. TDDFT NATURAL ORBITAL OCCUPATION NUMBERS FOR EXCITED STATE 1 ARE 2.0095 2.0000 2.0000 1.9983 1.9973 1.9955 1.9903 1.0260 0.9657 0.0098 0.0047 0.0029 0.0020 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0000-0.0000-0.0000-0.0000 -0.0000-0.0000-0.0000-0.0000-0.0000-0.0000-0.0000-0.0034 THERE ARE 15.0168 ELECTRONS IN PRINCIPAL TDDFT NATURAL ORBITALS. THERE ARE 0.9832 ELECTRONS IN SECONDARY TDDFT NATURAL ORBITALS. ---------------------- TDDFT NATURAL ORBITALS ---------------------- 1 2 3 4 5 2.0095 2.0000 2.0000 1.9983 1.9973 1 C 1 S 0.010077 0.591617 0.797147 0.146991 0.117431 2 C 1 S -0.020517 0.026126 0.033500 -0.277282 -0.233199 3 C 1 X -0.017237 -0.002012 0.000057 -0.091330 -0.167893 4 C 1 Y -0.315275 -0.000615 -0.000046 0.011788 0.003589 5 C 1 Z -0.115994 -0.000387 0.000099 -0.012068 -0.004914 6 C 1 S -0.021544 -0.002814 -0.010442 -0.228585 -0.223292 7 C 1 X -0.010935 -0.001907 0.001639 -0.059872 -0.063025 8 C 1 Y -0.160367 -0.000084 0.000303 0.006226 0.003515 9 C 1 Z -0.025500 -0.000165 0.000021 -0.006414 0.000275 10 C 1 XX -0.004599 -0.003784 -0.004582 -0.008933 0.002660 11 C 1 YY 0.004547 -0.004044 -0.005167 0.002307 -0.002230 12 C 1 ZZ 0.001255 -0.004060 -0.005179 0.003844 -0.000769 13 C 1 XY -0.002810 0.000019 0.000041 -0.002255 -0.001171 14 C 1 XZ -0.015175 -0.000008 0.000036 -0.001100 -0.002236 15 C 1 YZ 0.001329 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1.221795 1.023305 33 H 4 S -0.349650 -0.433926 -0.405935 -0.276219 -0.238784 34 H 4 S 0.216088 0.261719 0.290619 1.026073 -0.562689 35 H 5 S 0.045243 0.098642 0.779046 0.382734 -0.129923 36 H 5 S 0.162131 -1.141575 -1.000816 -0.864033 1.142888 37 H 6 S -0.113672 -0.263212 0.035303 -0.115482 -0.382280 38 H 6 S 0.739635 -0.682220 -0.189699 1.390191 -0.613678 31 32 33 34 35 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1 C 1 S 0.007857 -0.027401 -0.044568 -0.002152 -0.003078 2 C 1 S 0.053290 -0.461552 0.326729 -0.000105 -0.757198 3 C 1 X -0.424780 0.339395 0.223119 -0.099297 0.195173 4 C 1 Y 0.395744 -0.259210 0.051462 -0.245016 -0.177954 5 C 1 Z -0.198817 0.021617 -0.119924 -0.060147 0.135304 6 C 1 S 0.752289 1.601871 -0.324964 -0.594119 1.474184 7 C 1 X 0.525837 -1.126056 -0.435871 0.779342 -0.228418 8 C 1 Y -0.436273 0.523287 -0.099284 0.304451 0.336783 9 C 1 Z 0.226661 0.228958 0.270460 0.220325 -0.145435 10 C 1 XX -0.267477 -0.076410 0.103838 0.127485 -0.222950 11 C 1 YY -0.021919 -0.369640 -0.016764 -0.115042 0.555059 12 C 1 ZZ 0.203600 0.522769 -0.684282 0.051769 -0.139590 13 C 1 XY -0.161571 0.092905 -0.162014 -0.358059 0.133801 14 C 1 XZ 0.186919 -0.005557 0.053006 0.431494 -0.043290 15 C 1 YZ -0.033112 0.027405 0.196306 -0.090311 -0.105703 16 C 2 S 0.061809 0.038417 -0.039139 -0.005419 0.006880 17 C 2 S -0.060727 0.288628 0.421627 -0.235476 0.841245 18 C 2 X 0.516976 0.248601 -0.223742 -0.194989 0.154173 19 C 2 Y 0.213865 0.018752 -0.049001 -0.231652 0.229225 20 C 2 Z 0.240669 0.063648 0.055506 0.230370 0.117175 21 C 2 S 0.117374 -1.577459 -0.457542 0.862437 -1.654894 22 C 2 X -0.761428 -1.072423 0.658609 0.643097 -0.112228 23 C 2 Y -0.059967 -0.163877 0.230637 0.299715 -0.436547 24 C 2 Z -0.383478 -0.054397 -0.312096 -0.445748 0.117498 25 C 2 XX -0.055262 0.205118 0.121749 -0.005821 0.224576 26 C 2 YY 0.225288 0.411701 -0.020422 0.037649 -0.580428 27 C 2 ZZ 0.231743 -0.521699 -0.661779 0.078043 0.163528 28 C 2 XY -0.051097 -0.046288 0.059402 0.416822 0.122725 29 C 2 XZ 0.153171 0.007696 0.037411 0.516938 0.093934 30 C 2 YZ 0.001750 -0.031755 -0.246945 0.030641 -0.104900 31 H 3 S 0.461536 0.294526 0.340132 -0.238536 0.236567 32 H 3 S -0.420444 -0.368702 0.233848 0.528574 0.004893 33 H 4 S 0.451598 0.321450 0.138256 -0.028696 0.398965 34 H 4 S -0.726354 -0.301371 -0.001260 -0.299035 0.226019 35 H 5 S 0.177628 -0.264803 0.054272 -0.184072 -0.212918 36 H 5 S -0.293862 -0.068079 0.172305 -0.315990 -0.240952 37 H 6 S 0.346822 -0.440361 0.317527 -0.234113 -0.306457 38 H 6 S -0.606834 0.772866 -0.117078 0.280237 0.081777 36 37 38 -0.0000 -0.0000 -0.0034 1 C 1 S 0.003886 -0.051137 -0.007979 2 C 1 S -0.671749 0.081456 -0.051820 3 C 1 X 0.047310 -0.090019 0.026918 4 C 1 Y 0.153174 -0.035947 0.424970 5 C 1 Z -0.339974 -0.159472 -0.260849 6 C 1 S 1.244228 0.870760 0.352279 7 C 1 X -0.028554 0.241077 0.094764 8 C 1 Y -0.455828 -0.041587 0.802187 9 C 1 Z 0.291758 0.166973 0.764873 10 C 1 XX 0.259045 -0.569732 -0.025147 11 C 1 YY -0.084830 0.485372 0.019011 12 C 1 ZZ 0.058615 -0.268272 0.003832 13 C 1 XY -0.243668 -0.103660 -0.082114 14 C 1 XZ 0.226297 0.180775 -0.131200 15 C 1 YZ -0.097421 -0.049109 -0.017260 16 C 2 S 0.029214 -0.039470 0.005262 17 C 2 S 0.097119 0.435066 0.035776 18 C 2 X 0.074658 0.112069 0.027475 19 C 2 Y -0.186336 -0.083272 -0.437782 20 C 2 Z -0.367763 -0.136295 -0.262462 21 C 2 S -0.863914 -0.061961 -0.068875 22 C 2 X -0.279640 -0.297440 -0.136505 23 C 2 Y 0.472238 0.133608 -0.776436 24 C 2 Z 0.290715 0.133027 0.754118 25 C 2 XX 0.361345 -0.539176 0.016498 26 C 2 YY -0.300124 0.393674 0.006608 27 C 2 ZZ 0.103762 -0.237286 -0.014098 28 C 2 XY -0.184792 -0.094791 -0.077890 29 C 2 XZ -0.214347 -0.093651 0.134426 30 C 2 YZ -0.029383 -0.042907 -0.017345 31 H 3 S 0.362409 -0.012632 -0.175693 32 H 3 S -0.109920 -0.136577 -0.838324 33 H 4 S -0.205005 -0.168708 0.165027 34 H 4 S 0.280128 0.038836 0.788525 35 H 5 S 0.064470 -0.018407 -0.193439 36 H 5 S -0.340633 -0.414746 -0.944020 37 H 6 S -0.433631 -0.390303 0.160352 38 H 6 S 0.061581 0.062591 0.738502 THE TDDFT NATURAL ORBITALS HAVE BEEN PUNCHED. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 7.39 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 95.92% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 1 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.0082229052 TWO ELECTRON ENERGY = 57.3368843640 NUCLEAR REPULSION ENERGY = 32.3646136204 ------------------ TOTAL ENERGY = -78.3067249208 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3368843640 NUCLEUS-ELECTRON POTENTIAL ENERGY = -245.6936692144 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646136204 ------------------ TOTAL POTENTIAL ENERGY = -155.9921712300 TOTAL KINETIC ENERGY = 77.6854463092 VIRIAL RATIO (V/T) = 2.0079973617 --------------------------------------- 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 0.033210 1.965952 0.882600 0.651707 0.643308 2 1.965891 0.033246 0.872534 0.650886 0.779570 3 0.000420 0.000001 0.060619 0.190188 0.348562 4 0.000417 0.000001 0.058244 0.154167 0.001611 5 0.000030 0.000386 0.060203 0.195705 0.187993 6 0.000033 0.000414 0.065801 0.157348 0.038956 6 7 8 2.000000 2.000000 2.000000 1 0.763233 0.520856 0.896294 2 0.413506 0.745560 0.890679 3 0.085959 0.080677 0.054373 4 0.172498 0.385856 0.054142 5 0.297060 0.029572 0.041354 6 0.267743 0.237479 0.063158 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99365 1.98052 2 C 1 S 0.69565 0.36897 3 C 1 X 0.74785 0.66101 4 C 1 Y 0.60797 0.56111 5 C 1 Z 0.61450 0.56930 6 C 1 S 0.59768 0.34358 7 C 1 X 0.23241 0.38107 8 C 1 Y 0.42582 0.50068 9 C 1 Z 0.43707 0.50605 10 C 1 XX 0.01409 0.18423 11 C 1 YY -0.00609 0.13406 12 C 1 ZZ -0.00869 0.13032 13 C 1 XY 0.01377 0.02545 14 C 1 XZ 0.01239 0.02365 15 C 1 YZ 0.00495 0.00698 16 C 2 S 1.99367 1.98045 17 C 2 S 0.69508 0.36914 18 C 2 X 0.74484 0.65850 19 C 2 Y 0.60165 0.55602 20 C 2 Z 0.61236 0.56572 21 C 2 S 0.60526 0.34651 22 C 2 X 0.23414 0.38184 23 C 2 Y 0.42934 0.50089 24 C 2 Z 0.43193 0.50354 25 C 2 XX 0.01308 0.18257 26 C 2 YY -0.00661 0.13372 27 C 2 ZZ -0.00753 0.13209 28 C 2 XY 0.01378 0.02536 29 C 2 XZ 0.01277 0.02423 30 C 2 YZ 0.00478 0.00667 31 H 3 S 0.51040 0.46333 32 H 3 S 0.29684 0.34933 33 H 4 S 0.49734 0.45611 34 H 4 S 0.31686 0.36133 35 H 5 S 0.51059 0.46385 36 H 5 S 0.29773 0.35010 37 H 6 S 0.50416 0.46022 38 H 6 S 0.30452 0.35152 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2347748 2 0.5932500 5.2322445 3 -0.0542313 0.3301144 0.5972251 4 -0.0570378 0.3317481 -0.0679467 0.6044196 5 0.3310334 -0.0473665 0.0004439 0.0017930 0.5917940 6 0.3352232 -0.0614453 0.0016381 0.0012242 -0.0693787 6 6 0.6014178 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.383012 -0.383012 6.376988 -0.376988 2 C 6.378545 -0.378545 6.367226 -0.367226 3 H 0.807244 0.192756 0.812661 0.187339 4 H 0.814200 0.185800 0.817438 0.182562 5 H 0.808319 0.191681 0.813950 0.186050 6 H 0.808679 0.191321 0.811737 0.188263 ------------------------------- 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 1.395 1.471 1 5 1.081 0.846 1 6 1.093 0.828 2 3 1.079 0.838 2 4 1.117 0.833 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.906 3.104 0.803 2 C 3.906 3.103 0.803 3 H 0.910 0.803 0.107 4 H 0.914 0.796 0.118 5 H 0.912 0.811 0.101 6 H 0.909 0.790 0.120 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032746 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.004423 -0.229759 -0.126709 0.262419 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 95.92% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.1 SECONDS, CPU UTILIZATION IS 95.92% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2097976 WORDS. STEP CPU TIME = 11.90 TOTAL CPU TIME = 39.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.9 SECONDS, CPU UTILIZATION IS 94.88% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 86249 WORDS. USING 1061769 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 25/ 119 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9038 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 40.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.1 SECONDS, CPU UTILIZATION IS 94.91% ENERGY GAP= 0.0652052304 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.001022709 0.023351083 0.005375517 2 C 0.007293556 -0.025921277 0.020972593 3 H -0.005672218 0.040686638 0.032046740 4 H -0.005873393 -0.030839603 -0.048992514 5 H 0.005577647 -0.043090528 0.031663781 6 H -0.000302883 0.035813686 -0.041066117 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.052412859 0.014046717 -0.001982693 2 C -0.047462915 -0.019037643 0.022326480 3 H 0.005648359 0.006810885 -0.008463878 4 H -0.002079713 0.004960781 -0.009888663 5 H -0.003169725 -0.008504466 -0.005582028 6 H -0.005348865 0.001723726 0.003590783 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.053435569 -0.009304366 -0.007358210 2 C -0.054756471 0.006883634 0.001353887 3 H 0.011320577 -0.033875753 -0.040510618 4 H 0.003793680 0.035800385 0.039103851 5 H -0.008747373 0.034586061 -0.037245810 6 H -0.005045983 -0.034089960 0.044656900 ESTIMATED Y E_X E_Y E_Z 1 C 0.025695075 0.018698900 0.001696412 2 C -0.020084679 -0.022479460 0.021649537 3 H -0.000011930 0.023748762 0.011791431 4 H -0.003976553 -0.012939411 -0.029440588 5 H 0.001203961 -0.025797497 0.013040876 6 H -0.002825874 0.018768706 -0.018737667 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.520106203 0.238616820 0.002740348 2 C -0.444242896 -0.299347105 0.311467735 3 H 0.032689235 0.239031554 0.049916058 4 H -0.045476697 -0.079895204 -0.304710730 5 H -0.008287193 -0.266072724 0.077141113 6 H -0.054788653 0.167666658 -0.136554525 OVERLAP BETWEEN NORMALIZED X AND Y= -0.3595905765 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.025695075 0.018698900 0.001696412 2 C -0.020084679 -0.022479460 0.021649537 3 H -0.000011930 0.023748762 0.011791431 4 H -0.003976553 -0.012939411 -0.029440588 5 H 0.001203961 -0.025797497 0.013040876 6 H -0.002825874 0.018768706 -0.018737667 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.052486703 -0.009139147 -0.007227549 2 C -0.053784150 0.006761400 0.001329846 3 H 0.011119556 -0.033274215 -0.039791263 4 H 0.003726315 0.035164671 0.038409476 5 H -0.008592044 0.033971910 -0.036584429 6 H -0.004956380 -0.033484618 0.043863919 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 -0.000000000 2 C -0.000000000 -0.000000000 0.000000000 3 H 0.000000000 0.000000000 0.000000000 4 H 0.000000000 -0.000000000 -0.000000000 5 H 0.000000000 -0.000000000 0.000000000 6 H -0.000000000 0.000000000 -0.000000000 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.052486703 -0.009139147 -0.007227549 2 C -0.053784150 0.006761400 0.001329846 3 H 0.011119556 -0.033274215 -0.039791263 4 H 0.003726315 0.035164671 0.038409476 5 H -0.008592044 0.033971910 -0.036584429 6 H -0.004956380 -0.033484618 0.043863919 NSERCH= 0 ENERGY= -78.3067249 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0524867 -0.0091391 -0.0072275 2 C 6.0 -0.0537841 0.0067614 0.0013298 3 H 1.0 0.0111196 -0.0332742 -0.0397913 4 H 1.0 0.0037263 0.0351647 0.0384095 5 H 1.0 -0.0085920 0.0339719 -0.0365844 6 H 1.0 -0.0049564 -0.0334846 0.0438639 MAXIMUM GRADIENT = 0.0537841 RMS GRADIENT = 0.0307380 NSERCH: 0 E= -78.3067249208 GRAD. MAX= 0.0537841 R.M.S.= 0.0307380 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.491121 TRIM/QA LAMBDA FOR NON-TS MODES = -0.38651621 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0425959223 0.0074169336 0.0058655638 C 6.0 -1.3502295066 -0.0257209877 0.0560038352 H 1.0 -2.0330823072 -0.6699481161 0.6454529760 H 1.0 -1.9959257948 0.5673329950 -0.6883487780 H 1.0 0.7100096486 0.5490959473 0.6138749091 H 1.0 0.5288033823 -0.6894643922 -0.6729418161 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3090140 * 2.1977105 * 2.1473093 * 1.1088312 * 2 C 1.3090140 * 0.0000000 1.1084976 * 1.1500859 * 2.2104796 * 3 H 2.1977105 * 1.1084976 * 0.0000000 1.8196902 * 3.0019359 4 H 2.1473093 * 1.1500859 * 1.8196902 * 0.0000000 3.0030328 5 H 1.1088312 * 2.2104796 * 3.0019359 3.0030328 0.0000000 6 H 1.1282377 * 2.1219523 * 2.8812851 * 2.8202898 * 1.7952060 * 6 H 1 C 1.1282377 * 2 C 2.1219523 * 3 H 2.8812851 * 4 H 2.8202898 * 5 H 1.7952060 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 40.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.1 SECONDS, CPU UTILIZATION IS 94.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262712 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 40.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.2 SECONDS, CPU UTILIZATION IS 94.91% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3388529237 -78.3388529237 0.027708277 0.026576836 2 1 0 -78.3427859512 -0.0039330275 0.005836265 0.005522377 3 2 0 -78.3429429531 -0.0001570020 0.001746451 0.001926232 4 3 0 -78.3429544206 -0.0000114675 0.000924512 0.000690894 5 4 0 -78.3429562047 -0.0000017841 0.000397945 0.000226824 6 5 0 -78.3429564766 -0.0000002718 0.000164228 0.000076453 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 7 6 0 -78.3430585500 -0.0001020734 0.000350068 0.000487953 8 7 0 -78.3430589680 -0.0000004180 0.000178514 0.000064561 9 8 0 -78.3430589795 -0.0000000115 0.000072238 0.000142374 10 9 0 -78.3430590130 -0.0000000335 0.000038425 0.000026488 11 10 0 -78.3430590182 -0.0000000052 0.000029584 0.000033864 12 11 0 -78.3430590220 -0.0000000038 0.000025685 0.000018449 13 12 0 -78.3430590236 -0.0000000015 0.000008875 0.000005129 14 13 0 -78.3430590237 -0.0000000001 0.000000680 0.000000412 15 14 0 -78.3430590237 0.0000000000 0.000000081 0.000000072 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 9.2 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3430590237 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3422154186 TOTAL ELECTRON NUMBER = 15.9999608586 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 9.28 TOTAL CPU TIME = 49.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 51.7 SECONDS, CPU UTILIZATION IS 95.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 51.7 SECONDS, CPU UTILIZATION IS 95.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.55 TOTAL CPU TIME = 50.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 53.3 SECONDS, CPU UTILIZATION IS 95.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 51.0 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 95.53% BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0425959223 0.0074169336 0.0058655638 C 6.0 -1.3502295066 -0.0257209877 0.0560038352 H 1.0 -2.0330823072 -0.6699481161 0.6454529760 H 1.0 -1.9959257948 0.5673329950 -0.6883487780 H 1.0 0.7100096486 0.5490959473 0.6138749091 H 1.0 0.5288033823 -0.6894643922 -0.6729418161 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3090140 * 2.1977105 * 2.1473093 * 1.1088312 * 2 C 1.3090140 * 0.0000000 1.1084976 * 1.1500859 * 2.2104796 * 3 H 2.1977105 * 1.1084976 * 0.0000000 1.8196902 * 3.0019359 4 H 2.1473093 * 1.1500859 * 1.8196902 * 0.0000000 3.0030328 5 H 1.1088312 * 2.2104796 * 3.0019359 3.0030328 0.0000000 6 H 1.1282377 * 2.1219523 * 2.8812851 * 2.8202898 * 1.7952060 * 6 H 1 C 1.1282377 * 2 C 2.1219523 * 3 H 2.8812851 * 4 H 2.8202898 * 5 H 1.7952060 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 51.0 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 95.53% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262712 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 51.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.4 SECONDS, CPU UTILIZATION IS 95.53% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29144 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 308057 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 509369 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 2.131339 EV STATE NUMBER 2 ENERGY = 7.554090 EV STATE NUMBER 3 ENERGY = 7.789332 EV MAX ERROR = 2.918E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.562854 EV STATE NUMBER 2 ENERGY = 7.410037 EV STATE NUMBER 3 ENERGY = 7.678983 EV MAX ERROR = 2.371E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.556025 EV STATE NUMBER 2 ENERGY = 7.397366 EV STATE NUMBER 3 ENERGY = 7.673088 EV MAX ERROR = 8.288E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.555989 EV STATE NUMBER 2 ENERGY = 7.390770 EV STATE NUMBER 3 ENERGY = 7.671662 EV MAX ERROR = 1.120E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.555989 EV STATE NUMBER 2 ENERGY = 7.390358 EV STATE NUMBER 3 ENERGY = 7.671402 EV MAX ERROR = 7.711E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.555989 EV STATE NUMBER 2 ENERGY = 7.390286 EV STATE NUMBER 3 ENERGY = 7.671385 EV MAX ERROR = 3.900E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 19 TO 19 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 1.555989 EV STATE NUMBER 2 ENERGY = 7.390268 EV STATE NUMBER 3 ENERGY = 7.671385 EV MAX ERROR = 4.867E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 19 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0005891 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 1.011761 EV OSCILLATOR STRENGTH = 0.007415 LAMBDA DIAGNOSTIC = 0.860 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.035371 0.000000 7 9 0.110936 0.000000 8 9 -0.983571 0.000000 3 10 0.033252 0.000000 4 11 0.044122 0.000000 7 12 0.034674 0.000000 7 13 0.041694 0.000000 8 13 0.032837 0.000000 5 14 0.038159 0.000000 STATE # 2 ENERGY = 6.846041 EV OSCILLATOR STRENGTH = 0.023098 LAMBDA DIAGNOSTIC = 0.663 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.044831 0.000000 5 9 -0.157251 0.000000 7 9 0.105535 0.000000 8 10 -0.970892 0.000000 6 11 0.031686 0.000000 8 11 -0.097890 0.000000 8 12 -0.058179 0.000000 8 13 -0.031933 0.000000 STATE # 3 ENERGY = 7.127157 EV OSCILLATOR STRENGTH = 0.028333 LAMBDA DIAGNOSTIC = 0.583 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.072341 0.000000 5 9 -0.049816 0.000000 6 9 -0.108661 0.000000 7 9 0.058619 0.000000 8 10 -0.087483 0.000000 7 11 0.033142 0.000000 8 11 0.980826 0.000000 8 13 -0.049156 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3430590237 0.000 1 A -78.3058774805 1.012 -0.5414 -0.0415 0.0652 0.0074 2 A -78.0914716481 6.846 0.0017 0.3570 -0.1011 0.0231 3 A -78.0811408054 7.127 -0.0067 0.0866 0.3933 0.0283 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 5.834 0.2560 -0.1040 0.3629 0.4561 0.0297 1 -> 3 6.115 -0.2475 0.4620 0.0951 0.5326 0.0425 2 -> 3 0.281 2.1563 -0.1473 0.1026 2.1638 0.0322 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3058774805 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 7.34 TOTAL CPU TIME = 58.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.1 SECONDS, CPU UTILIZATION IS 95.59% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.342E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.811E-04 ITER# 2 ERROR = 3.838E-05 ITER# 3 ERROR = 1.215E-05 ITER# 4 ERROR = 1.312E-06 ITER# 5 ERROR = 3.626E-07 ITER# 6 ERROR = 1.774E-08 ITER# 7 ERROR = 4.804E-10 ITER# 8 ERROR = 2.669E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 402300 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.49 TOTAL CPU TIME = 63.9 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.6 SECONDS, CPU UTILIZATION IS 95.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 63.9 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.6 SECONDS, CPU UTILIZATION IS 95.94% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2098570 WORDS. STEP CPU TIME = 6.06 TOTAL CPU TIME = 70.0 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.8 SECONDS, CPU UTILIZATION IS 96.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.10 TOTAL CPU TIME = 70.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.9 SECONDS, CPU UTILIZATION IS 96.08% ENERGY GAP= 0.0371815431 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.114193193 0.026398144 0.009994550 2 C 0.118969978 -0.023560058 0.017777961 3 H -0.016166528 0.038984521 0.042149877 4 H -0.012469974 -0.032450366 -0.058803713 5 H 0.016190063 -0.042987905 0.041694678 6 H 0.007669653 0.033615663 -0.052813353 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.052387639 0.017747865 0.003675190 2 C 0.054995715 -0.015952427 0.019142818 3 H -0.005565753 -0.000222457 0.001197028 4 H -0.009905646 0.008505580 -0.019440776 5 H 0.008775886 -0.003438693 0.003804655 6 H 0.004087436 -0.006639868 -0.008378916 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.061805554 -0.008650279 -0.006319361 2 C -0.063974263 0.007607631 0.001364857 3 H 0.010600775 -0.039206978 -0.040952849 4 H 0.002564328 0.040955946 0.039362938 5 H -0.007414177 0.039549211 -0.037890023 6 H -0.003582217 -0.040255531 0.044434437 ESTIMATED Y E_X E_Y E_Z 1 C -0.507164161 -0.239962839 -0.004317501 2 C 0.431225518 0.300004359 -0.310317493 3 H -0.030161050 -0.245668270 -0.058503057 4 H 0.046168355 0.087385131 0.312292334 5 H 0.006380461 0.272787868 -0.084949928 6 H 0.053550878 -0.174546248 0.145795644 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.508357263 -0.240527351 -0.004327658 2 C 0.432239975 0.300710118 -0.311047514 3 H -0.030232004 -0.246246204 -0.058640685 4 H 0.046276966 0.087590704 0.313027001 5 H 0.006395471 0.273429601 -0.085149773 6 H 0.053676856 -0.174956867 0.146138628 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.083290416 0.022073005 0.006834870 2 C 0.086982847 -0.019756242 0.018460390 3 H -0.010866140 0.019381032 0.021673453 4 H -0.011187810 -0.011972393 -0.039122245 5 H 0.012482974 -0.023213299 0.022749667 6 H 0.005878545 0.013487898 -0.030596134 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.031484414 -0.004406545 -0.003219150 2 C -0.032589177 0.003875409 0.000695273 3 H 0.005400149 -0.019972456 -0.020861821 4 H 0.001306296 0.020863399 0.020051904 5 H -0.003776861 0.020146793 -0.019301585 6 H -0.001824820 -0.020506600 0.022635380 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.014510244 0.021382131 0.001416613 2 C 0.018482864 -0.021705212 0.028574952 3 H -0.000702111 -0.007945313 -0.012562617 4 H -0.010265524 0.021436415 -0.013573678 5 H 0.005797096 0.003633868 -0.008040186 6 H 0.001197919 -0.016801889 0.004184917 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.016974170 0.016975586 -0.001802537 2 C -0.014106313 -0.017829803 0.029270224 3 H 0.004698037 -0.027917769 -0.033424438 4 H -0.008959228 0.042299814 0.006478225 5 H 0.002020234 0.023780661 -0.027341771 6 H -0.000626901 -0.037308489 0.026820297 NSERCH= 1 ENERGY= -78.3058775 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0169742 0.0169756 -0.0018025 2 C 6.0 -0.0141063 -0.0178298 0.0292702 3 H 1.0 0.0046980 -0.0279178 -0.0334244 4 H 1.0 -0.0089592 0.0422998 0.0064782 5 H 1.0 0.0020202 0.0237807 -0.0273418 6 H 1.0 -0.0006269 -0.0373085 0.0268203 MAXIMUM GRADIENT = 0.0422998 RMS GRADIENT = 0.0226227 NSERCH: 1 E= -78.3058774805 GRAD. MAX= 0.0422998 R.M.S.= 0.0226227 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0008474403 PREDICTED ENERGY CHANGE WAS -0.0207713703 RATIO= -0.041 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.802090 TRIM/QA LAMBDA FOR NON-TS MODES = -0.61178565 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0537776687 -0.0041716338 0.0101116834 C 6.0 -1.3394507667 -0.0189468827 0.0417790505 H 1.0 -2.0329331608 -0.6519309068 0.6633553461 H 1.0 -1.9948863454 0.5471492774 -0.6942426158 H 1.0 0.7065518444 0.5363769218 0.6286580379 H 1.0 0.5314755972 -0.6697643959 -0.6897548121 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2861479 * 2.1825159 * 2.1372816 * 1.1193272 * 2 C 1.2861479 * 0.0000000 1.1260301 * 1.1365688 * 2.1997587 * 3 H 2.1825159 * 1.1260301 * 0.0000000 1.8117155 * 2.9863117 * 4 H 2.1372816 * 1.1365688 * 1.8117155 * 0.0000000 3.0079811 5 H 1.1193272 * 2.1997587 * 2.9863117 * 3.0079811 0.0000000 6 H 1.1293132 * 2.1116512 * 2.8995547 * 2.8041761 * 1.7954501 * 6 H 1 C 1.1293132 * 2 C 2.1116512 * 3 H 2.8995547 * 4 H 2.8041761 * 5 H 1.7954501 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 70.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.9 SECONDS, CPU UTILIZATION IS 96.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262687 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 70.1 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 73.0 SECONDS, CPU UTILIZATION IS 96.06% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3276968166 -78.3276968166 0.007095003 0.007510603 2 1 0 -78.3282243069 -0.0005274904 0.003656425 0.001537557 3 2 0 -78.3282420892 -0.0000177823 0.001836589 0.001472912 4 3 0 -78.3282472173 -0.0000051281 0.000628193 0.000757958 5 4 0 -78.3282484492 -0.0000012319 0.000195419 0.000138792 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.3284161653 -0.0001677161 0.000435929 0.000450813 7 6 0 -78.3284165314 -0.0000003660 0.000089349 0.000054385 8 7 0 -78.3284165333 -0.0000000019 0.000065491 0.000073939 9 8 0 -78.3284165453 -0.0000000120 0.000014118 0.000019134 10 9 0 -78.3284165461 -0.0000000008 0.000008350 0.000004562 11 10 0 -78.3284165462 -0.0000000001 0.000004241 0.000005107 12 11 0 -78.3284165463 -0.0000000001 0.000004615 0.000003370 13 12 0 -78.3284165464 -0.0000000000 0.000003001 0.000001556 14 13 0 -78.3284165464 -0.0000000000 0.000000713 0.000000330 15 14 0 -78.3284165464 0.0000000000 0.000000025 0.000000011 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3284165464 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3464074133 TOTAL ELECTRON NUMBER = 15.9999806737 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.62 TOTAL CPU TIME = 76.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.6 SECONDS, CPU UTILIZATION IS 96.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 76.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 79.6 SECONDS, CPU UTILIZATION IS 96.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 77.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.6 SECONDS, CPU UTILIZATION IS 96.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 77.8 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.7 SECONDS, CPU UTILIZATION IS 96.41% BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0537776687 -0.0041716338 0.0101116834 C 6.0 -1.3394507667 -0.0189468827 0.0417790505 H 1.0 -2.0329331608 -0.6519309068 0.6633553461 H 1.0 -1.9948863454 0.5471492774 -0.6942426158 H 1.0 0.7065518444 0.5363769218 0.6286580379 H 1.0 0.5314755972 -0.6697643959 -0.6897548121 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2861479 * 2.1825159 * 2.1372816 * 1.1193272 * 2 C 1.2861479 * 0.0000000 1.1260301 * 1.1365688 * 2.1997587 * 3 H 2.1825159 * 1.1260301 * 0.0000000 1.8117155 * 2.9863117 * 4 H 2.1372816 * 1.1365688 * 1.8117155 * 0.0000000 3.0079811 5 H 1.1193272 * 2.1997587 * 2.9863117 * 3.0079811 0.0000000 6 H 1.1293132 * 2.1116512 * 2.8995547 * 2.8041761 * 1.7954501 * 6 H 1 C 1.1293132 * 2 C 2.1116512 * 3 H 2.8995547 * 4 H 2.8041761 * 5 H 1.7954501 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 77.8 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.7 SECONDS, CPU UTILIZATION IS 96.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262687 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 77.8 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 80.7 SECONDS, CPU UTILIZATION IS 96.41% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29120 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307841 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 509153 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.749631 EV STATE NUMBER 2 ENERGY = 7.440031 EV STATE NUMBER 3 ENERGY = 7.657901 EV MAX ERROR = 2.768E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.229765 EV STATE NUMBER 2 ENERGY = 7.294019 EV STATE NUMBER 3 ENERGY = 7.544001 EV MAX ERROR = 2.125E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.223731 EV STATE NUMBER 2 ENERGY = 7.281857 EV STATE NUMBER 3 ENERGY = 7.538213 EV MAX ERROR = 7.820E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.223705 EV STATE NUMBER 2 ENERGY = 7.275651 EV STATE NUMBER 3 ENERGY = 7.537398 EV MAX ERROR = 1.042E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.223705 EV STATE NUMBER 2 ENERGY = 7.275331 EV STATE NUMBER 3 ENERGY = 7.537198 EV MAX ERROR = 6.311E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.223705 EV STATE NUMBER 2 ENERGY = 7.275310 EV STATE NUMBER 3 ENERGY = 7.537184 EV MAX ERROR = 7.377E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0007843 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.679477 EV OSCILLATOR STRENGTH = 0.003772 LAMBDA DIAGNOSTIC = 0.858 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.106266 0.000000 8 9 0.985951 0.000000 3 10 0.031920 0.000000 4 11 -0.043334 0.000000 7 12 -0.030893 0.000000 6 13 -0.053320 0.000000 8 13 0.033569 0.000000 5 14 0.033164 0.000000 STATE # 2 ENERGY = 6.731082 EV OSCILLATOR STRENGTH = 0.026348 LAMBDA DIAGNOSTIC = 0.672 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.046824 0.000000 5 9 0.161781 0.000000 8 10 -0.981247 0.000000 7 11 0.032978 0.000000 8 11 0.057467 0.000000 STATE # 3 ENERGY = 6.992956 EV OSCILLATOR STRENGTH = 0.034413 LAMBDA DIAGNOSTIC = 0.592 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.076760 0.000000 6 9 -0.071057 0.000000 7 9 0.064431 0.000000 8 10 -0.053941 0.000000 6 11 0.032281 0.000000 8 11 -0.987150 0.000000 8 12 -0.033676 0.000000 8 13 0.034005 0.000000 8 25 -0.030390 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3284165464 0.000 1 A -78.3034462221 0.679 -0.4743 -0.0143 0.0369 0.0038 2 A -78.0810538248 6.731 -0.0298 -0.3914 0.0757 0.0263 3 A -78.0714301168 6.993 0.0174 -0.0579 -0.4441 0.0344 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.052 -0.1389 0.0696 -0.3888 0.4187 0.0260 1 -> 3 6.313 0.1780 -0.4837 -0.0665 0.5197 0.0418 2 -> 3 0.262 2.3487 -0.0832 0.0407 2.3505 0.0354 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3034462221 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.58 TOTAL CPU TIME = 81.4 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 84.4 SECONDS, CPU UTILIZATION IS 96.36% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.246E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.860E-04 ITER# 2 ERROR = 3.770E-05 ITER# 3 ERROR = 1.608E-05 ITER# 4 ERROR = 2.372E-06 ITER# 5 ERROR = 5.569E-07 ITER# 6 ERROR = 3.409E-08 ITER# 7 ERROR = 1.122E-09 ITER# 8 ERROR = 5.266E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 402060 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.79 TOTAL CPU TIME = 85.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 88.3 SECONDS, CPU UTILIZATION IS 96.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 85.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 88.3 SECONDS, CPU UTILIZATION IS 96.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2097723 WORDS. STEP CPU TIME = 6.02 TOTAL CPU TIME = 91.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 94.5 SECONDS, CPU UTILIZATION IS 96.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 91.3 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 94.6 SECONDS, CPU UTILIZATION IS 96.52% ENERGY GAP= 0.0249703243 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.152282452 0.018969743 0.008012857 2 C 0.155378584 -0.012538503 0.007219956 3 H -0.019332378 0.037875552 0.047653005 4 H -0.010076857 -0.040197484 -0.054484986 5 H 0.018334741 -0.042893545 0.045106051 6 H 0.007978361 0.038784237 -0.053506883 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.087606234 0.012112649 0.004439051 2 C 0.088509151 -0.005643957 0.007365709 3 H -0.009963172 -0.003426631 0.007013366 4 H -0.007807198 0.003049438 -0.015489618 5 H 0.012149179 -0.001629385 0.007068920 6 H 0.004718275 -0.004462114 -0.010397428 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.064676217 -0.006857094 -0.003573806 2 C -0.066869433 0.006894546 0.000145753 3 H 0.009369206 -0.041302183 -0.040639639 4 H 0.002269659 0.043246922 0.038995369 5 H -0.006185562 0.041264160 -0.038037132 6 H -0.003260087 -0.043246350 0.043109454 ESTIMATED Y E_X E_Y E_Z 1 C 0.503542148 0.240922983 0.004769710 2 C -0.427339792 -0.300978441 0.310673477 3 H 0.029456983 0.248792915 0.061478100 4 H -0.046416594 -0.090402489 -0.315525090 5 H -0.005866590 -0.275976190 0.087747395 6 H -0.053376155 0.177641221 -0.149143591 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.503965369 0.241125475 0.004773718 2 C -0.427698966 -0.301231409 0.310934594 3 H 0.029481741 0.249002023 0.061529771 4 H -0.046455606 -0.090478471 -0.315790285 5 H -0.005871521 -0.276208144 0.087821145 6 H -0.053421017 0.177790526 -0.149268944 OVERLAP BETWEEN NORMALIZED X AND Y= -0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.119944343 0.015541196 0.006225954 2 C 0.121943867 -0.009091230 0.007292832 3 H -0.014647775 0.017224461 0.027333185 4 H -0.008942028 -0.018574023 -0.034987302 5 H 0.015241960 -0.022261465 0.026087486 6 H 0.006348318 0.017161062 -0.031952156 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.021518656 -0.002281448 -0.001189054 2 C -0.022248369 0.002293909 0.000048494 3 H 0.003117262 -0.013741797 -0.013521360 4 H 0.000755146 0.014388838 0.012974289 5 H -0.002058021 0.013729147 -0.012655470 6 H -0.001084675 -0.014388648 0.014343101 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.014987846 0.024827644 0.002687189 2 C 0.019898234 -0.022502743 0.028999837 3 H -0.002459871 -0.010239281 -0.012405857 4 H -0.009704097 0.021981828 -0.014650039 5 H 0.008137502 0.003275598 -0.009011531 6 H -0.000883923 -0.017343046 0.004380401 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.006530810 0.022546196 0.001498135 2 C -0.002350134 -0.020208834 0.029048331 3 H 0.000657392 -0.023981078 -0.025927217 4 H -0.008948951 0.036370666 -0.001675750 5 H 0.006079482 0.017004744 -0.021667001 6 H -0.001968598 -0.031731694 0.018723502 NSERCH= 2 ENERGY= -78.3034462 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0065308 0.0225462 0.0014981 2 C 6.0 -0.0023501 -0.0202088 0.0290483 3 H 1.0 0.0006574 -0.0239811 -0.0259272 4 H 1.0 -0.0089490 0.0363707 -0.0016758 5 H 1.0 0.0060795 0.0170047 -0.0216670 6 H 1.0 -0.0019686 -0.0317317 0.0187235 MAXIMUM GRADIENT = 0.0363707 RMS GRADIENT = 0.0191795 NSERCH: 2 E= -78.3034462221 GRAD. MAX= 0.0363707 R.M.S.= 0.0191795 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0024312584 PREDICTED ENERGY CHANGE WAS -0.0077705239 RATIO= -0.313 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.865405 TRIM/QA LAMBDA FOR NON-TS MODES = -1.22210451 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0565521960 -0.0124798218 0.0108266057 C 6.0 -1.3375267264 -0.0133372269 0.0329326199 H 1.0 -2.0321006023 -0.6429888185 0.6716901077 H 1.0 -1.9934444585 0.5364474277 -0.6944694363 H 1.0 0.7034989873 0.5307799218 0.6356775140 H 1.0 0.5331044959 -0.6597091021 -0.6967507210 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2811655 * 2.1764819 * 2.1331468 * 1.1239429 * 2 C 1.2811655 * 0.0000000 1.1344184 * 1.1232119 * 2.1966226 * 3 H 2.1764819 * 1.1344184 * 0.0000000 1.8052579 * 2.9770010 * 4 H 2.1331468 * 1.1232119 * 1.8052579 * 0.0000000 3.0071294 5 H 1.1239429 * 2.1966226 * 2.9770010 * 3.0071294 0.0000000 6 H 1.1257293 * 2.1093827 * 2.9074365 * 2.7953972 * 1.7948993 * 6 H 1 C 1.1257293 * 2 C 2.1093827 * 3 H 2.9074365 * 4 H 2.7953972 * 5 H 1.7948993 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 91.3 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 94.6 SECONDS, CPU UTILIZATION IS 96.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262496 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 91.3 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 94.6 SECONDS, CPU UTILIZATION IS 96.52% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3224013022 -78.3224013022 0.003924329 0.004551383 2 1 0 -78.3225475994 -0.0001462971 0.001687305 0.000856754 3 2 0 -78.3225520471 -0.0000044477 0.001133160 0.001348510 4 3 0 -78.3225558112 -0.0000037641 0.000209581 0.000345423 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.3227391418 -0.0001833307 0.000486907 0.000549844 6 5 0 -78.3227395339 -0.0000003921 0.000149526 0.000076571 7 6 0 -78.3227395375 -0.0000000036 0.000065642 0.000123540 8 7 0 -78.3227395629 -0.0000000255 0.000029732 0.000013705 9 8 0 -78.3227395652 -0.0000000023 0.000016522 0.000023512 10 9 0 -78.3227395668 -0.0000000016 0.000020545 0.000015236 11 10 0 -78.3227395679 -0.0000000011 0.000018096 0.000008418 12 11 0 -78.3227395683 -0.0000000004 0.000004140 0.000001590 13 12 0 -78.3227395684 -0.0000000000 0.000000487 0.000000139 14 13 0 -78.3227395684 -0.0000000000 0.000000038 0.000000010 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3227395684 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3486047076 TOTAL ELECTRON NUMBER = 15.9999860407 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.73 TOTAL CPU TIME = 98.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 102.1 SECONDS, CPU UTILIZATION IS 95.99% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 98.0 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 102.1 SECONDS, CPU UTILIZATION IS 95.99% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 99.0 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.1 SECONDS, CPU UTILIZATION IS 96.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 99.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 96.03% BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0565521960 -0.0124798218 0.0108266057 C 6.0 -1.3375267264 -0.0133372269 0.0329326199 H 1.0 -2.0321006023 -0.6429888185 0.6716901077 H 1.0 -1.9934444585 0.5364474277 -0.6944694363 H 1.0 0.7034989873 0.5307799218 0.6356775140 H 1.0 0.5331044959 -0.6597091021 -0.6967507210 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2811655 * 2.1764819 * 2.1331468 * 1.1239429 * 2 C 1.2811655 * 0.0000000 1.1344184 * 1.1232119 * 2.1966226 * 3 H 2.1764819 * 1.1344184 * 0.0000000 1.8052579 * 2.9770010 * 4 H 2.1331468 * 1.1232119 * 1.8052579 * 0.0000000 3.0071294 5 H 1.1239429 * 2.1966226 * 2.9770010 * 3.0071294 0.0000000 6 H 1.1257293 * 2.1093827 * 2.9074365 * 2.7953972 * 1.7948993 * 6 H 1 C 1.1257293 * 2 C 2.1093827 * 3 H 2.9074365 * 4 H 2.7953972 * 5 H 1.7948993 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 99.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 96.03% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262496 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 99.1 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 96.03% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29105 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307706 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 509018 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.603613 EV STATE NUMBER 2 ENERGY = 7.396928 EV STATE NUMBER 3 ENERGY = 7.606705 EV MAX ERROR = 2.740E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.094657 EV STATE NUMBER 2 ENERGY = 7.250909 EV STATE NUMBER 3 ENERGY = 7.493097 EV MAX ERROR = 2.073E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.088786 EV STATE NUMBER 2 ENERGY = 7.238868 EV STATE NUMBER 3 ENERGY = 7.487471 EV MAX ERROR = 7.766E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 1.088761 EV STATE NUMBER 2 ENERGY = 7.232622 EV STATE NUMBER 3 ENERGY = 7.486842 EV MAX ERROR = 1.045E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.088761 EV STATE NUMBER 2 ENERGY = 7.232320 EV STATE NUMBER 3 ENERGY = 7.486663 EV MAX ERROR = 6.217E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 1.088761 EV STATE NUMBER 2 ENERGY = 7.232309 EV STATE NUMBER 3 ENERGY = 7.486652 EV MAX ERROR = 1.754E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0008736 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.544533 EV OSCILLATOR STRENGTH = 0.002884 LAMBDA DIAGNOSTIC = 0.858 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.104177 0.000000 8 9 0.986458 0.000000 3 10 0.031600 0.000000 4 11 0.043105 0.000000 7 12 -0.030720 0.000000 6 13 -0.052450 0.000000 8 13 -0.032444 0.000000 5 14 -0.032254 0.000000 STATE # 2 ENERGY = 6.688081 EV OSCILLATOR STRENGTH = 0.026522 LAMBDA DIAGNOSTIC = 0.675 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.047232 0.000000 5 9 0.163393 0.000000 6 9 0.047626 0.000000 8 10 -0.981062 0.000000 7 11 0.033538 0.000000 8 11 -0.039944 0.000000 STATE # 3 ENERGY = 6.942424 EV OSCILLATOR STRENGTH = 0.035984 LAMBDA DIAGNOSTIC = 0.593 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.077783 0.000000 6 9 0.074740 0.000000 7 9 -0.033159 0.000000 8 10 0.041011 0.000000 6 11 -0.032173 0.000000 8 11 -0.989376 0.000000 8 13 -0.035455 0.000000 8 25 -0.030519 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3227395684 0.000 1 A -78.3027283485 0.545 -0.4643 0.0084 0.0220 0.0029 2 A -78.0769571015 6.688 0.0570 0.3949 -0.0517 0.0265 3 A -78.0676101747 6.942 0.0240 -0.0402 -0.4576 0.0360 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.144 0.0621 -0.0474 0.3948 0.4024 0.0244 1 -> 3 6.398 0.0914 -0.4856 -0.0471 0.4964 0.0386 2 -> 3 0.254 -2.4109 0.0267 0.0144 2.4111 0.0362 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3027283485 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.68 TOTAL CPU TIME = 102.8 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 107.1 SECONDS, CPU UTILIZATION IS 96.00% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.233E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.414E-04 ITER# 2 ERROR = 3.573E-05 ITER# 3 ERROR = 1.490E-05 ITER# 4 ERROR = 1.608E-06 ITER# 5 ERROR = 6.457E-07 ITER# 6 ERROR = 5.247E-08 ITER# 7 ERROR = 1.357E-09 ITER# 8 ERROR = 5.876E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401910 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.85 TOTAL CPU TIME = 106.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.0 SECONDS, CPU UTILIZATION IS 96.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 106.7 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.0 SECONDS, CPU UTILIZATION IS 96.07% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2097437 WORDS. STEP CPU TIME = 6.25 TOTAL CPU TIME = 112.9 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 96.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 113.0 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.6 SECONDS, CPU UTILIZATION IS 96.14% ENERGY GAP= 0.0200112199 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.162150971 0.014254529 0.005616654 2 C 0.163408268 -0.005740749 0.000431077 3 H -0.020231263 0.037323876 0.050146386 4 H -0.007298452 -0.045391403 -0.050152944 5 H 0.018827088 -0.042577779 0.046515166 6 H 0.007445330 0.042131525 -0.052556339 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.095511643 0.008301576 0.003586091 2 C 0.095059615 0.000711162 -0.000225186 3 H -0.011616716 -0.004813941 0.009846528 4 H -0.005085480 -0.001204624 -0.011451087 5 H 0.013170672 -0.000813884 0.008463189 6 H 0.003983552 -0.002180289 -0.010219533 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.066639328 -0.005952953 -0.002030563 2 C -0.068348653 0.006451911 -0.000656263 3 H 0.008614546 -0.042137818 -0.040299859 4 H 0.002212973 0.044186779 0.038701857 5 H -0.005656416 0.041763895 -0.038051977 6 H -0.003461778 -0.044311814 0.042336805 ESTIMATED Y E_X E_Y E_Z 1 C -0.500084741 -0.241465966 -0.004980293 2 C 0.423709227 0.301559601 -0.310851237 3 H -0.028930063 -0.251342710 -0.063877100 4 H 0.046576340 0.092970373 0.317980806 5 H 0.005510576 0.278540070 -0.090010873 6 H 0.053218661 -0.180261367 0.151738697 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.500186164 -0.241514939 -0.004981303 2 C 0.423795160 0.301620761 -0.310914281 3 H -0.028935931 -0.251393686 -0.063890055 4 H 0.046585786 0.092989229 0.318045296 5 H 0.005511694 0.278596561 -0.090029128 6 H 0.053229455 -0.180297927 0.151769472 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.128831307 0.011278053 0.004601372 2 C 0.129233942 -0.002514793 0.000102945 3 H -0.015923990 0.016254967 0.029996457 4 H -0.006191966 -0.023298014 -0.030802016 5 H 0.015998880 -0.021695831 0.027489178 6 H 0.005714441 0.019975618 -0.031387936 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.017542274 -0.001567068 -0.000534530 2 C -0.017992241 0.001698414 -0.000172756 3 H 0.002267711 -0.011092446 -0.010608618 4 H 0.000582548 0.011631819 0.010187957 5 H -0.001489007 0.010994014 -0.010016881 6 H -0.000911286 -0.011664733 0.011144828 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.013012615 0.024224148 0.002718082 2 C 0.017705748 -0.019790244 0.024667168 3 H -0.003859362 -0.010779783 -0.010226761 4 H -0.007489078 0.018937995 -0.013064494 5 H 0.009174825 0.002703542 -0.008073058 6 H -0.002519518 -0.015295659 0.003979064 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.004529659 0.022657081 0.002183552 2 C -0.000286493 -0.018091829 0.024494412 3 H -0.001591651 -0.021872229 -0.020835379 4 H -0.006906531 0.030569814 -0.002876537 5 H 0.007685819 0.013697556 -0.018089939 6 H -0.003430804 -0.026960392 0.015123892 NSERCH= 3 ENERGY= -78.3027283 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0045297 0.0226571 0.0021836 2 C 6.0 -0.0002865 -0.0180918 0.0244944 3 H 1.0 -0.0015917 -0.0218722 -0.0208354 4 H 1.0 -0.0069065 0.0305698 -0.0028765 5 H 1.0 0.0076858 0.0136976 -0.0180899 6 H 1.0 -0.0034308 -0.0269604 0.0151239 MAXIMUM GRADIENT = 0.0305698 RMS GRADIENT = 0.0165208 NSERCH: 3 E= -78.3027283485 GRAD. MAX= 0.0305698 R.M.S.= 0.0165208 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0007178737 PREDICTED ENERGY CHANGE WAS -0.0035402523 RATIO= -0.203 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.553343 TRIM/QA LAMBDA FOR NON-TS MODES = -1.01384557 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0588030329 -0.0222657381 0.0113666635 C 6.0 -1.3361637891 -0.0075585998 0.0244735102 H 1.0 -2.0303112105 -0.6335573307 0.6794234233 H 1.0 -1.9926279716 0.5263950119 -0.6941875542 H 1.0 0.6991804605 0.5256429758 0.6423830569 H 1.0 0.5357050436 -0.6499439391 -0.7035524098 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2775127 * 2.1695211 * 2.1303789 * 1.1282396 * 2 C 1.2775127 * 0.0000000 1.1413476 * 1.1101916 * 2.1928845 * 3 H 2.1695211 * 1.1413476 * 0.0000000 1.7982538 * 2.9656773 * 4 H 2.1303789 * 1.1101916 * 1.7982538 * 0.0000000 3.0053709 5 H 1.1282396 * 2.1928845 * 2.9656773 * 3.0053709 0.0000000 6 H 1.1218418 * 2.1086900 * 2.9150180 * 2.7886070 * 1.7945114 * 6 H 1 C 1.1218418 * 2 C 2.1086900 * 3 H 2.9150180 * 4 H 2.7886070 * 5 H 1.7945114 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 113.0 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.6 SECONDS, CPU UTILIZATION IS 96.11% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262659 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 113.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.7 SECONDS, CPU UTILIZATION IS 96.09% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3168671615 -78.3168671615 0.004089396 0.004794300 2 1 0 -78.3170148505 -0.0001476890 0.001816564 0.001015064 3 2 0 -78.3170188743 -0.0000040238 0.001216899 0.001535263 4 3 0 -78.3170237968 -0.0000049225 0.000193180 0.000349747 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.3172158498 -0.0001920530 0.000514478 0.000559136 6 5 0 -78.3172162625 -0.0000004127 0.000202271 0.000077571 7 6 0 -78.3172162657 -0.0000000032 0.000080127 0.000192088 8 7 0 -78.3172163209 -0.0000000552 0.000056335 0.000050812 9 8 0 -78.3172163323 -0.0000000114 0.000052825 0.000041545 10 9 0 -78.3172163399 -0.0000000076 0.000045749 0.000022934 11 10 0 -78.3172163430 -0.0000000032 0.000022006 0.000008579 12 11 0 -78.3172163435 -0.0000000005 0.000003340 0.000001057 13 12 0 -78.3172163435 -0.0000000000 0.000000347 0.000000101 14 13 0 -78.3172163435 -0.0000000000 0.000000049 0.000000012 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.6 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3172163435 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3507410683 TOTAL ELECTRON NUMBER = 15.9999867230 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.63 TOTAL CPU TIME = 119.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 124.4 SECONDS, CPU UTILIZATION IS 96.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 119.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 124.4 SECONDS, CPU UTILIZATION IS 96.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 120.7 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 125.4 SECONDS, CPU UTILIZATION IS 96.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 120.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 125.5 SECONDS, CPU UTILIZATION IS 96.27% BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0588030329 -0.0222657381 0.0113666635 C 6.0 -1.3361637891 -0.0075585998 0.0244735102 H 1.0 -2.0303112105 -0.6335573307 0.6794234233 H 1.0 -1.9926279716 0.5263950119 -0.6941875542 H 1.0 0.6991804605 0.5256429758 0.6423830569 H 1.0 0.5357050436 -0.6499439391 -0.7035524098 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2775127 * 2.1695211 * 2.1303789 * 1.1282396 * 2 C 1.2775127 * 0.0000000 1.1413476 * 1.1101916 * 2.1928845 * 3 H 2.1695211 * 1.1413476 * 0.0000000 1.7982538 * 2.9656773 * 4 H 2.1303789 * 1.1101916 * 1.7982538 * 0.0000000 3.0053709 5 H 1.1282396 * 2.1928845 * 2.9656773 * 3.0053709 0.0000000 6 H 1.1218418 * 2.1086900 * 2.9150180 * 2.7886070 * 1.7945114 * 6 H 1 C 1.1218418 * 2 C 2.1086900 * 3 H 2.9150180 * 4 H 2.7886070 * 5 H 1.7945114 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 120.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 125.5 SECONDS, CPU UTILIZATION IS 96.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262659 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 120.8 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 125.5 SECONDS, CPU UTILIZATION IS 96.26% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29105 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307706 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 509018 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.471157 EV STATE NUMBER 2 ENERGY = 7.350246 EV STATE NUMBER 3 ENERGY = 7.556952 EV MAX ERROR = 2.731E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.968072 EV STATE NUMBER 2 ENERGY = 7.204314 EV STATE NUMBER 3 ENERGY = 7.443960 EV MAX ERROR = 2.047E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.962275 EV STATE NUMBER 2 ENERGY = 7.192301 EV STATE NUMBER 3 ENERGY = 7.438434 EV MAX ERROR = 7.542E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.962248 EV STATE NUMBER 2 ENERGY = 7.186281 EV STATE NUMBER 3 ENERGY = 7.437903 EV MAX ERROR = 9.827E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.962248 EV STATE NUMBER 2 ENERGY = 7.185985 EV STATE NUMBER 3 ENERGY = 7.437748 EV MAX ERROR = 5.609E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.962248 EV STATE NUMBER 2 ENERGY = 7.185974 EV STATE NUMBER 3 ENERGY = 7.437738 EV MAX ERROR = 1.315E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0009081 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.418020 EV OSCILLATOR STRENGTH = 0.002163 LAMBDA DIAGNOSTIC = 0.857 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.102355 0.000000 8 9 -0.986817 0.000000 3 10 -0.031275 0.000000 4 11 -0.042771 0.000000 7 12 0.030541 0.000000 6 13 0.051406 0.000000 8 13 0.031337 0.000000 5 14 0.031481 0.000000 STATE # 2 ENERGY = 6.641746 EV OSCILLATOR STRENGTH = 0.026341 LAMBDA DIAGNOSTIC = 0.677 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.046876 0.000000 5 9 0.160294 0.000000 6 9 0.096487 0.000000 7 9 -0.036793 0.000000 8 10 -0.977622 0.000000 7 11 0.033673 0.000000 8 11 0.030515 0.000000 STATE # 3 ENERGY = 6.893510 EV OSCILLATOR STRENGTH = 0.036917 LAMBDA DIAGNOSTIC = 0.594 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.077963 0.000000 6 9 -0.081486 0.000000 8 10 -0.038227 0.000000 6 11 -0.031787 0.000000 8 11 -0.989653 0.000000 8 13 0.038722 0.000000 8 25 -0.030283 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3172163435 0.000 1 A -78.3018543848 0.418 -0.4583 0.0334 0.0080 0.0022 2 A -78.0731366579 6.642 -0.0826 -0.3928 0.0277 0.0263 3 A -78.0638844908 6.894 0.0297 -0.0284 -0.4657 0.0369 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.224 0.0063 0.0274 -0.4003 0.4012 0.0245 1 -> 3 6.475 -0.0082 -0.4832 -0.0288 0.4842 0.0372 2 -> 3 0.252 2.4290 0.0263 -0.0686 2.4301 0.0364 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3018543848 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.64 TOTAL CPU TIME = 124.4 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 129.4 SECONDS, CPU UTILIZATION IS 96.18% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.235E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 2.856E-04 ITER# 2 ERROR = 3.056E-05 ITER# 3 ERROR = 1.071E-05 ITER# 4 ERROR = 4.416E-07 ITER# 5 ERROR = 3.994E-07 ITER# 6 ERROR = 6.781E-08 ITER# 7 ERROR = 1.494E-09 ITER# 8 ERROR = 5.576E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401910 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.69 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 133.1 SECONDS, CPU UTILIZATION IS 96.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 133.1 SECONDS, CPU UTILIZATION IS 96.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2096568 WORDS. STEP CPU TIME = 6.08 TOTAL CPU TIME = 134.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.4 SECONDS, CPU UTILIZATION IS 96.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 134.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.5 SECONDS, CPU UTILIZATION IS 96.27% ENERGY GAP= 0.0153619587 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.169839679 0.009520267 0.003013248 2 C 0.168800485 0.000633328 -0.006192517 3 H -0.020464388 0.037208887 0.052197729 4 H -0.004387515 -0.050579338 -0.045489319 5 H 0.018991082 -0.042195985 0.047807350 6 H 0.006900015 0.045412842 -0.051336492 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.101047753 0.004404917 0.002661809 2 C 0.099202044 0.006674070 -0.007623513 3 H -0.012784879 -0.005776918 0.012311476 4 H -0.002217600 -0.005519203 -0.007167969 5 H 0.013759881 -0.000049266 0.009661058 6 H 0.003088307 0.000266399 -0.009842862 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.068791926 -0.005115350 -0.000351439 2 C -0.069598441 0.006040742 -0.001430996 3 H 0.007679509 -0.042985805 -0.039886253 4 H 0.002169915 0.045060135 0.038321350 5 H -0.005231201 0.042146719 -0.038146292 6 H -0.003811708 -0.045146442 0.041493630 ESTIMATED Y E_X E_Y E_Z 1 C 0.496054080 0.241812689 0.005102169 2 C -0.419579336 -0.301933527 0.310876210 3 H 0.028410680 0.253864945 0.066297549 4 H -0.046707246 -0.095623206 -0.320293313 5 H -0.005170171 -0.281038551 0.092294927 6 H -0.053008007 0.182917649 -0.154277542 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.496157070 0.241862895 0.005103228 2 C -0.419666449 -0.301996215 0.310940754 3 H 0.028416579 0.253917653 0.066311313 4 H -0.046716943 -0.095643059 -0.320359812 5 H -0.005171245 -0.281096900 0.092314090 6 H -0.053019012 0.182955626 -0.154309573 OVERLAP BETWEEN NORMALIZED X AND Y= -0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.135443716 0.006962592 0.002837529 2 C 0.134001264 0.003653699 -0.006908015 3 H -0.016624633 0.015715984 0.032254603 4 H -0.003302558 -0.028049270 -0.026328644 5 H 0.016375481 -0.021122625 0.028734204 6 H 0.004994161 0.022839620 -0.030589677 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.013736069 -0.001021410 -0.000070174 2 C -0.013897110 0.001206189 -0.000285735 3 H 0.001533411 -0.008583216 -0.007964311 4 H 0.000433279 0.008997409 0.007651838 5 H -0.001044543 0.008415671 -0.007616883 6 H -0.000761105 -0.009014643 0.008285265 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.010691122 0.023031149 0.002894660 2 C 0.015269637 -0.016810962 0.019706644 3 H -0.005150306 -0.010962382 -0.007892917 4 H -0.005038023 0.015421200 -0.011091409 5 H 0.009849093 0.002113135 -0.007034724 6 H -0.004239278 -0.012792140 0.003417745 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003044947 0.022009739 0.002824486 2 C 0.001372527 -0.015604773 0.019420909 3 H -0.003616896 -0.019545598 -0.015857228 4 H -0.004604744 0.024418609 -0.003439570 5 H 0.008804550 0.010528806 -0.014651607 6 H -0.005000383 -0.021806783 0.011703011 NSERCH= 4 ENERGY= -78.3018544 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0030449 0.0220097 0.0028245 2 C 6.0 0.0013725 -0.0156048 0.0194209 3 H 1.0 -0.0036169 -0.0195456 -0.0158572 4 H 1.0 -0.0046047 0.0244186 -0.0034396 5 H 1.0 0.0088045 0.0105288 -0.0146516 6 H 1.0 -0.0050004 -0.0218068 0.0117030 MAXIMUM GRADIENT = 0.0244186 RMS GRADIENT = 0.0138256 NSERCH: 4 E= -78.3018543848 GRAD. MAX= 0.0244186 R.M.S.= 0.0138256 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0008739637 PREDICTED ENERGY CHANGE WAS -0.0029933894 RATIO= -0.292 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.808026 TRIM/QA LAMBDA FOR NON-TS MODES = -0.81459334 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0605473675 -0.0337244133 0.0117407255 C 6.0 -1.3353525558 -0.0017450926 0.0169062772 H 1.0 -2.0272418787 -0.6236352020 0.6863707013 H 1.0 -1.9929947007 0.5175568538 -0.6935796266 H 1.0 0.6932516297 0.5211142863 0.6486621746 H 1.0 0.5398643730 -0.6408540522 -0.7101935620 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2752167 * 2.1612514 * 2.1297278 * 1.1321342 * 2 C 1.2752167 * 0.0000000 1.1461417 * 1.0986164 * 2.1880888 * 3 H 2.1612514 * 1.1461417 * 0.0000000 1.7910207 * 2.9517721 * 4 H 2.1297278 * 1.0986164 * 1.7910207 * 0.0000000 3.0029228 5 H 1.1321342 * 2.1880888 * 2.9517721 * 3.0029228 0.0000000 6 H 1.1181636 * 2.1103490 * 2.9224515 * 2.7852409 * 1.7944879 * 6 H 1 C 1.1181636 * 2 C 2.1103490 * 3 H 2.9224515 * 4 H 2.7852409 * 5 H 1.7944879 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 134.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.6 SECONDS, CPU UTILIZATION IS 96.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262650 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 134.3 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 139.6 SECONDS, CPU UTILIZATION IS 96.23% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3116917025 -78.3116917025 0.004199680 0.005003160 2 1 0 -78.3118351701 -0.0001434676 0.001993606 0.001143893 3 2 0 -78.3118385910 -0.0000034209 0.001270036 0.001673989 4 3 0 -78.3118445555 -0.0000059645 0.000248041 0.000365179 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.3120371914 -0.0001926359 0.000518875 0.000549724 6 5 0 -78.3120376337 -0.0000004423 0.000258145 0.000099506 7 6 0 -78.3120376469 -0.0000000132 0.000095812 0.000252679 8 7 0 -78.3120377387 -0.0000000917 0.000102582 0.000086196 9 8 0 -78.3120377712 -0.0000000325 0.000094393 0.000060808 10 9 0 -78.3120377897 -0.0000000185 0.000086939 0.000032496 11 10 0 -78.3120377971 -0.0000000074 0.000019229 0.000006554 12 11 0 -78.3120377974 -0.0000000004 0.000003012 0.000000803 13 12 0 -78.3120377975 -0.0000000000 0.000000252 0.000000089 14 13 0 -78.3120377975 -0.0000000000 0.000000062 0.000000015 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.5 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3120377975 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3526253145 TOTAL ELECTRON NUMBER = 15.9999854512 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.56 TOTAL CPU TIME = 140.9 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 146.2 SECONDS, CPU UTILIZATION IS 96.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 140.9 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 146.2 SECONDS, CPU UTILIZATION IS 96.39% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.11 TOTAL CPU TIME = 142.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 147.3 SECONDS, CPU UTILIZATION IS 96.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 142.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 147.4 SECONDS, CPU UTILIZATION IS 96.42% BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0605473675 -0.0337244133 0.0117407255 C 6.0 -1.3353525558 -0.0017450926 0.0169062772 H 1.0 -2.0272418787 -0.6236352020 0.6863707013 H 1.0 -1.9929947007 0.5175568538 -0.6935796266 H 1.0 0.6932516297 0.5211142863 0.6486621746 H 1.0 0.5398643730 -0.6408540522 -0.7101935620 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2752167 * 2.1612514 * 2.1297278 * 1.1321342 * 2 C 1.2752167 * 0.0000000 1.1461417 * 1.0986164 * 2.1880888 * 3 H 2.1612514 * 1.1461417 * 0.0000000 1.7910207 * 2.9517721 * 4 H 2.1297278 * 1.0986164 * 1.7910207 * 0.0000000 3.0029228 5 H 1.1321342 * 2.1880888 * 2.9517721 * 3.0029228 0.0000000 6 H 1.1181636 * 2.1103490 * 2.9224515 * 2.7852409 * 1.7944879 * 6 H 1 C 1.1181636 * 2 C 2.1103490 * 3 H 2.9224515 * 4 H 2.7852409 * 5 H 1.7944879 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 142.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 147.4 SECONDS, CPU UTILIZATION IS 96.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262650 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 142.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 147.4 SECONDS, CPU UTILIZATION IS 96.41% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29079 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307472 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508784 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.354767 EV STATE NUMBER 2 ENERGY = 7.302737 EV STATE NUMBER 3 ENERGY = 7.509271 EV MAX ERROR = 2.739E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.852613 EV STATE NUMBER 2 ENERGY = 7.156833 EV STATE NUMBER 3 ENERGY = 7.397086 EV MAX ERROR = 2.045E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.846807 EV STATE NUMBER 2 ENERGY = 7.144823 EV STATE NUMBER 3 ENERGY = 7.391580 EV MAX ERROR = 7.170E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.846776 EV STATE NUMBER 2 ENERGY = 7.139200 EV STATE NUMBER 3 ENERGY = 7.391068 EV MAX ERROR = 9.046E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.846776 EV STATE NUMBER 2 ENERGY = 7.138898 EV STATE NUMBER 3 ENERGY = 7.390934 EV MAX ERROR = 4.743E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.846776 EV STATE NUMBER 2 ENERGY = 7.138886 EV STATE NUMBER 3 ENERGY = 7.390925 EV MAX ERROR = 1.234E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0009021 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.302549 EV OSCILLATOR STRENGTH = 0.001569 LAMBDA DIAGNOSTIC = 0.857 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.100482 0.000000 8 9 -0.987036 0.000000 3 10 -0.030956 0.000000 4 11 -0.042361 0.000000 7 12 0.030195 0.000000 6 13 -0.050260 0.000000 8 13 0.030378 0.000000 5 14 -0.030863 0.000000 STATE # 2 ENERGY = 6.594659 EV OSCILLATOR STRENGTH = 0.025931 LAMBDA DIAGNOSTIC = 0.678 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.046068 0.000000 5 9 -0.154441 0.000000 6 9 -0.135197 0.000000 7 9 0.058149 0.000000 8 10 -0.972662 0.000000 7 11 -0.033586 0.000000 8 13 -0.033589 0.000000 STATE # 3 ENERGY = 6.846697 EV OSCILLATOR STRENGTH = 0.037097 LAMBDA DIAGNOSTIC = 0.595 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.077439 0.000000 6 9 0.084274 0.000000 7 9 -0.064532 0.000000 8 10 -0.042950 0.000000 6 11 0.031350 0.000000 8 11 -0.987266 0.000000 8 13 0.042160 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3120377975 0.000 1 A -78.3009193368 0.303 0.4561 -0.0599 0.0042 0.0016 2 A -78.0696885411 6.595 0.1036 0.3870 -0.0033 0.0259 3 A -78.0604262848 6.847 -0.0327 0.0213 0.4686 0.0371 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.292 0.0610 0.0076 -0.4052 0.4098 0.0259 1 -> 3 6.544 -0.1103 -0.4764 -0.0110 0.4891 0.0384 2 -> 3 0.252 2.4139 0.0678 -0.1149 2.4176 0.0361 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3009193368 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.78 TOTAL CPU TIME = 145.9 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 151.3 SECONDS, CPU UTILIZATION IS 96.43% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.273E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 2.888E-04 ITER# 2 ERROR = 3.019E-05 ITER# 3 ERROR = 9.112E-06 ITER# 4 ERROR = 2.968E-07 ITER# 5 ERROR = 2.150E-07 ITER# 6 ERROR = 7.526E-08 ITER# 7 ERROR = 1.817E-09 ITER# 8 ERROR = 5.465E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401650 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.73 TOTAL CPU TIME = 149.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 155.0 SECONDS, CPU UTILIZATION IS 96.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 149.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 155.0 SECONDS, CPU UTILIZATION IS 96.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095842 WORDS. STEP CPU TIME = 6.46 TOTAL CPU TIME = 156.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 162.8 SECONDS, CPU UTILIZATION IS 95.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 156.2 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 162.9 SECONDS, CPU UTILIZATION IS 95.88% ENERGY GAP= 0.0111184607 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.175246145 0.004812111 0.000395674 2 C 0.171648138 0.006303630 -0.012226452 3 H -0.019949877 0.037546277 0.053698046 4 H -0.001743669 -0.055375329 -0.040889209 5 H 0.018782464 -0.041703183 0.048986077 6 H 0.006509089 0.048416494 -0.049964136 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.104015904 0.000409502 0.001869941 2 C 0.101124308 0.011900073 -0.014285310 3 H -0.013460511 -0.006292324 0.014289839 4 H 0.000393559 -0.009490489 -0.003077061 5 H 0.013801844 0.000715182 0.010574913 6 H 0.002156704 0.002758057 -0.009372322 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.071230240 -0.004402609 0.001474267 2 C -0.070523830 0.005596443 -0.002058858 3 H 0.006489366 -0.043838601 -0.039408206 4 H 0.002137228 0.045884840 0.037812147 5 H -0.004980620 0.042418365 -0.038411163 6 H -0.004352384 -0.045658438 0.040591813 ESTIMATED Y E_X E_Y E_Z 1 C -0.491544774 -0.242129496 -0.005124699 2 C 0.415022627 0.302306558 -0.310948685 3 H -0.027909079 -0.256645225 -0.068888591 4 H 0.046845343 0.098548971 0.322765661 5 H 0.004829428 0.283762426 -0.094771022 6 H 0.052756455 -0.185843235 0.156967336 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.491654817 -0.242183702 -0.005125846 2 C 0.415115539 0.302374236 -0.311018298 3 H -0.027915327 -0.256702681 -0.068904013 4 H 0.046855831 0.098571034 0.322837919 5 H 0.004830509 0.283825953 -0.094792239 6 H 0.052768266 -0.185884840 0.157002477 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.139631025 0.002610807 0.001132807 2 C 0.136386223 0.009101851 -0.013255881 3 H -0.016705194 0.015626977 0.033993942 4 H -0.000675055 -0.032432909 -0.021983135 5 H 0.016292154 -0.020494001 0.029780495 6 H 0.004332896 0.025587275 -0.029668229 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.010179430 -0.000629172 0.000210686 2 C -0.010078477 0.000799781 -0.000294229 3 H 0.000927388 -0.006264923 -0.005631780 4 H 0.000305429 0.006557348 0.005403689 5 H -0.000711774 0.006061958 -0.005489294 6 H -0.000621994 -0.006524993 0.005800928 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.008017051 0.021063624 0.003364251 2 C 0.013067804 -0.013820066 0.014663920 3 H -0.006360811 -0.010819504 -0.005567814 4 H -0.002735474 0.011841491 -0.009065477 5 H 0.009971489 0.001638786 -0.006085057 6 H -0.005925956 -0.009904331 0.002690177 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.002162378 0.020434452 0.003574936 2 C 0.002989326 -0.013020285 0.014369691 3 H -0.005433423 -0.017084426 -0.011199594 4 H -0.002430045 0.018398840 -0.003661788 5 H 0.009259715 0.007700744 -0.011574351 6 H -0.006547951 -0.016429324 0.008491106 NSERCH= 5 ENERGY= -78.3009193 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0021624 0.0204345 0.0035749 2 C 6.0 0.0029893 -0.0130203 0.0143697 3 H 1.0 -0.0054334 -0.0170844 -0.0111996 4 H 1.0 -0.0024300 0.0183988 -0.0036618 5 H 1.0 0.0092597 0.0077007 -0.0115744 6 H 1.0 -0.0065480 -0.0164293 0.0084911 MAXIMUM GRADIENT = 0.0204345 RMS GRADIENT = 0.0112757 NSERCH: 5 E= -78.3009193368 GRAD. MAX= 0.0204345 R.M.S.= 0.0112757 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0009350481 PREDICTED ENERGY CHANGE WAS -0.0024478809 RATIO= -0.382 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.533175 TRIM/QA LAMBDA FOR NON-TS MODES = -0.64097637 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0618840919 -0.0465892325 0.0115998245 C 6.0 -1.3353420098 0.0040111071 0.0107713329 H 1.0 -2.0225866702 -0.6134470662 0.6922796186 H 1.0 -1.9949039289 0.5104807650 -0.6926879626 H 1.0 0.6855458362 0.5172743291 0.6543959278 H 1.0 0.5461503645 -0.6330175225 -0.7164520511 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2744631 * 2.1515128 * 2.1314113 * 1.1356850 * 2 C 1.2744631 * 0.0000000 1.1480476 * 1.0892146 * 2.1821273 * 3 H 2.1515128 * 1.1480476 * 0.0000000 1.7838485 * 2.9349528 * 4 H 2.1314113 * 1.0892146 * 1.7838485 * 0.0000000 2.9999153 * 5 H 1.1356850 * 2.1821273 * 2.9349528 * 2.9999153 * 0.0000000 6 H 1.1151967 * 2.1153423 * 2.9297300 * 2.7865947 * 1.7949447 * 6 H 1 C 1.1151967 * 2 C 2.1153423 * 3 H 2.9297300 * 4 H 2.7865947 * 5 H 1.7949447 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 156.2 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 162.9 SECONDS, CPU UTILIZATION IS 95.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262565 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 156.2 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 162.9 SECONDS, CPU UTILIZATION IS 95.88% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3072210680 -78.3072210680 0.004170004 0.005070505 2 1 0 -78.3073539257 -0.0001328577 0.002221122 0.001315313 3 2 0 -78.3073564294 -0.0000025037 0.001406852 0.001833783 4 3 0 -78.3073638046 -0.0000073752 0.000296001 0.000399758 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 0 -78.3075492445 -0.0001854399 0.000489587 0.000535833 6 5 0 -78.3075497284 -0.0000004839 0.000343405 0.000112910 7 6 0 -78.3075497673 -0.0000000390 0.000104829 0.000296733 8 7 0 -78.3075498943 -0.0000001270 0.000131181 0.000115320 9 8 0 -78.3075499506 -0.0000000563 0.000123909 0.000090245 10 9 0 -78.3075499874 -0.0000000368 0.000171778 0.000054133 11 10 0 -78.3075500100 -0.0000000226 0.000028279 0.000008304 12 11 0 -78.3075500106 -0.0000000006 0.000003254 0.000000817 13 12 0 -78.3075500106 -0.0000000000 0.000000232 0.000000108 14 13 0 -78.3075500106 -0.0000000000 0.000000084 0.000000021 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3075500106 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3540668434 TOTAL ELECTRON NUMBER = 15.9999842332 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.83 TOTAL CPU TIME = 163.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 95.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 163.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 169.9 SECONDS, CPU UTILIZATION IS 95.98% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.26 TOTAL CPU TIME = 164.3 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 171.2 SECONDS, CPU UTILIZATION IS 95.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 164.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 171.4 SECONDS, CPU UTILIZATION IS 95.95% BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0618840919 -0.0465892325 0.0115998245 C 6.0 -1.3353420098 0.0040111071 0.0107713329 H 1.0 -2.0225866702 -0.6134470662 0.6922796186 H 1.0 -1.9949039289 0.5104807650 -0.6926879626 H 1.0 0.6855458362 0.5172743291 0.6543959278 H 1.0 0.5461503645 -0.6330175225 -0.7164520511 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2744631 * 2.1515128 * 2.1314113 * 1.1356850 * 2 C 1.2744631 * 0.0000000 1.1480476 * 1.0892146 * 2.1821273 * 3 H 2.1515128 * 1.1480476 * 0.0000000 1.7838485 * 2.9349528 * 4 H 2.1314113 * 1.0892146 * 1.7838485 * 0.0000000 2.9999153 * 5 H 1.1356850 * 2.1821273 * 2.9349528 * 2.9999153 * 0.0000000 6 H 1.1151967 * 2.1153423 * 2.9297300 * 2.7865947 * 1.7949447 * 6 H 1 C 1.1151967 * 2 C 2.1153423 * 3 H 2.9297300 * 4 H 2.7865947 * 5 H 1.7949447 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 164.4 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 171.4 SECONDS, CPU UTILIZATION IS 95.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262565 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 164.5 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 171.4 SECONDS, CPU UTILIZATION IS 95.95% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29061 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307310 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508622 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.258483 EV STATE NUMBER 2 ENERGY = 7.258915 EV STATE NUMBER 3 ENERGY = 7.466471 EV MAX ERROR = 2.764E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.752905 EV STATE NUMBER 2 ENERGY = 7.112857 EV STATE NUMBER 3 ENERGY = 7.355056 EV MAX ERROR = 2.064E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.747028 EV STATE NUMBER 2 ENERGY = 7.100794 EV STATE NUMBER 3 ENERGY = 7.349446 EV MAX ERROR = 6.821E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.746994 EV STATE NUMBER 2 ENERGY = 7.095555 EV STATE NUMBER 3 ENERGY = 7.348872 EV MAX ERROR = 8.405E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.746994 EV STATE NUMBER 2 ENERGY = 7.095250 EV STATE NUMBER 3 ENERGY = 7.348749 EV MAX ERROR = 4.371E-07 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.746994 EV STATE NUMBER 2 ENERGY = 7.095237 EV STATE NUMBER 3 ENERGY = 7.348741 EV MAX ERROR = 1.593E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0008742 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.202766 EV OSCILLATOR STRENGTH = 0.001082 LAMBDA DIAGNOSTIC = 0.857 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.098835 0.000000 8 9 0.987106 0.000000 3 10 -0.030656 0.000000 4 11 0.041912 0.000000 6 13 0.049252 0.000000 5 14 -0.030504 0.000000 STATE # 2 ENERGY = 6.551009 EV OSCILLATOR STRENGTH = 0.025449 LAMBDA DIAGNOSTIC = 0.678 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.045042 0.000000 5 9 -0.148393 0.000000 6 9 0.163770 0.000000 7 9 0.073004 0.000000 8 10 0.967882 0.000000 7 11 -0.033331 0.000000 8 13 0.044066 0.000000 STATE # 3 ENERGY = 6.804514 EV OSCILLATOR STRENGTH = 0.036426 LAMBDA DIAGNOSTIC = 0.595 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.076329 0.000000 6 9 0.083712 0.000000 7 9 0.123425 0.000000 8 10 -0.047390 0.000000 6 11 0.030779 0.000000 8 11 -0.981428 0.000000 8 13 0.045747 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3075500106 0.000 1 A -78.3000984885 0.203 0.4583 -0.0869 0.0135 0.0011 2 A -78.0668048536 6.551 0.1179 0.3795 0.0256 0.0254 3 A -78.0574887219 6.805 0.0333 -0.0142 -0.4660 0.0364 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.348 0.0951 -0.0174 -0.4088 0.4201 0.0274 1 -> 3 6.602 0.2073 0.4648 -0.0101 0.5090 0.0419 2 -> 3 0.254 -2.3721 -0.0938 0.1530 2.3789 0.0351 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3000984885 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.73 TOTAL CPU TIME = 171.2 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 178.2 SECONDS, CPU UTILIZATION IS 96.09% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.377E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 7.032E-04 ITER# 2 ERROR = 4.603E-05 ITER# 3 ERROR = 2.720E-05 ITER# 4 ERROR = 6.621E-06 ITER# 5 ERROR = 2.255E-06 ITER# 6 ERROR = 1.568E-07 ITER# 7 ERROR = 2.734E-09 ITER# 8 ERROR = 9.366E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401470 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 7.24 TOTAL CPU TIME = 178.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 185.7 SECONDS, CPU UTILIZATION IS 96.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 178.5 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 185.7 SECONDS, CPU UTILIZATION IS 96.09% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095479 WORDS. STEP CPU TIME = 11.40 TOTAL CPU TIME = 189.9 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.5 SECONDS, CPU UTILIZATION IS 96.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 190.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.7 SECONDS, CPU UTILIZATION IS 96.15% ENERGY GAP= 0.0074515222 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.178181877 0.000184961 -0.002045131 2 C 0.171794902 0.011058215 -0.017237371 3 H -0.018613035 0.038323651 0.054519617 4 H 0.000291460 -0.059409418 -0.036742735 5 H 0.018224094 -0.041043973 0.050087843 6 H 0.006484456 0.050886566 -0.048582222 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.104061268 -0.003761020 0.001329768 2 C 0.100720584 0.016045377 -0.019625865 3 H -0.013631503 -0.006333303 0.015626979 4 H 0.002392473 -0.012688183 0.000413593 5 H 0.013231993 0.001575137 0.011136162 6 H 0.001347720 0.005161991 -0.008880637 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.074120609 -0.003945980 0.003374899 2 C -0.071074318 0.004987162 -0.002388494 3 H 0.004981532 -0.044656954 -0.038892638 4 H 0.002101013 0.046721236 0.037156328 5 H -0.004992101 0.042619110 -0.038951681 6 H -0.005136736 -0.045724574 0.039701585 ESTIMATED Y E_X E_Y E_Z 1 C 0.486179056 0.242432863 0.005014167 2 C -0.409717557 -0.302692757 0.311070037 3 H 0.027421991 0.259889530 0.071821813 4 H -0.046999948 -0.101962357 -0.325553451 5 H -0.004457307 -0.286897948 0.097627166 6 H -0.052426236 0.189230670 -0.159979731 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.486305569 0.242495949 0.005015472 2 C -0.409824173 -0.302771523 0.311150983 3 H 0.027429127 0.259957157 0.071840502 4 H -0.047012178 -0.101988889 -0.325638166 5 H -0.004458467 -0.286972605 0.097652570 6 H -0.052439878 0.189279911 -0.160021361 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.141121572 -0.001788029 -0.000357682 2 C 0.136257743 0.013551796 -0.018431618 3 H -0.016122269 0.015995174 0.035073298 4 H 0.001341966 -0.036048801 -0.018164571 5 H 0.015728044 -0.019734418 0.030612003 6 H 0.003916088 0.028024278 -0.028731430 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.007020816 -0.000373769 0.000319676 2 C -0.006732267 0.000472392 -0.000226242 3 H 0.000471858 -0.004229974 -0.003683969 4 H 0.000199011 0.004425506 0.003519504 5 H -0.000472859 0.004036947 -0.003689562 6 H -0.000486559 -0.004331101 0.003760594 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.005029571 0.017993268 0.004114215 2 C 0.011448024 -0.011075462 0.010093914 3 H -0.007504886 -0.010316634 -0.003406543 4 H -0.000922648 0.008596784 -0.007283045 5 H 0.009411388 0.001461661 -0.005337958 6 H -0.007402307 -0.006659616 0.001819417 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001991245 0.017619499 0.004433890 2 C 0.004715757 -0.010603071 0.009867672 3 H -0.007033028 -0.014546608 -0.007090512 4 H -0.000723637 0.013022290 -0.003763541 5 H 0.008938529 0.005498607 -0.009027520 6 H -0.007888866 -0.010990716 0.005580011 NSERCH= 6 ENERGY= -78.3000985 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019912 0.0176195 0.0044339 2 C 6.0 0.0047158 -0.0106031 0.0098677 3 H 1.0 -0.0070330 -0.0145466 -0.0070905 4 H 1.0 -0.0007236 0.0130223 -0.0037635 5 H 1.0 0.0089385 0.0054986 -0.0090275 6 H 1.0 -0.0078889 -0.0109907 0.0055800 MAXIMUM GRADIENT = 0.0176195 RMS GRADIENT = 0.0090293 NSERCH: 6 E= -78.3000984885 GRAD. MAX= 0.0176195 R.M.S.= 0.0090293 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0008208483 PREDICTED ENERGY CHANGE WAS -0.0019483211 RATIO= -0.421 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.680428 TRIM/QA LAMBDA FOR NON-TS MODES = -0.49609800 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0631617126 -0.0597701667 0.0101602817 C 6.0 -1.3365647742 0.0096865643 0.0064646525 H 1.0 -2.0159872584 -0.6034458807 0.6969369149 H 1.0 -1.9984850999 0.5055380019 -0.6914370281 H 1.0 0.6761829878 0.5139052593 0.6595685677 H 1.0 0.5549953572 -0.6272013981 -0.7217866988 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2753012 * 2.1402741 * 2.1347807 * 1.1390633 * 2 C 1.2753012 * 0.0000000 1.1464285 * 1.0821617 * 2.1753011 * 3 H 2.1402741 * 1.1464285 * 0.0000000 1.7770013 * 2.9150730 * 4 H 2.1347807 * 1.0821617 * 1.7770013 * 0.0000000 2.9965206 * 5 H 1.1390633 * 2.1753011 * 2.9150730 * 2.9965206 * 0.0000000 6 H 1.1134823 * 2.1246120 * 2.9365443 * 2.7936145 * 1.7958155 * 6 H 1 C 1.1134823 * 2 C 2.1246120 * 3 H 2.9365443 * 4 H 2.7936145 * 5 H 1.7958155 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 190.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.7 SECONDS, CPU UTILIZATION IS 96.15% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262676 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 190.1 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.7 SECONDS, CPU UTILIZATION IS 96.15% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3037774626 -78.3037774626 0.004381789 0.005224111 2 1 0 -78.3038923016 -0.0001148391 0.002538884 0.001637881 3 2 0 -78.3038938257 -0.0000015241 0.001612361 0.002033637 4 3 0 -78.3039033275 -0.0000095017 0.000334973 0.000463865 5 4 0 -78.3039038492 -0.0000005217 0.000230445 0.000245058 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -78.3040775301 -0.0001736810 0.000434948 0.000554647 7 6 0 -78.3040779852 -0.0000004550 0.000325964 0.000130932 8 7 0 -78.3040780230 -0.0000000378 0.000103954 0.000314024 9 8 0 -78.3040781649 -0.0000001418 0.000159425 0.000123959 10 9 0 -78.3040782336 -0.0000000688 0.000206284 0.000092318 11 10 0 -78.3040782892 -0.0000000556 0.000127655 0.000039890 12 11 0 -78.3040783018 -0.0000000125 0.000031089 0.000008148 13 12 0 -78.3040783024 -0.0000000006 0.000003697 0.000000931 14 13 0 -78.3040783024 -0.0000000000 0.000000225 0.000000140 15 14 0 -78.3040783024 -0.0000000000 0.000000082 0.000000025 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.1 SECONDS ( 0.7 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3040783024 AFTER 15 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3549834408 TOTAL ELECTRON NUMBER = 15.9999831145 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.17 TOTAL CPU TIME = 200.3 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 96.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 200.3 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 96.18% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.56 TOTAL CPU TIME = 201.9 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 209.8 SECONDS, CPU UTILIZATION IS 96.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 202.0 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 210.0 SECONDS, CPU UTILIZATION IS 96.20% BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0631617126 -0.0597701667 0.0101602817 C 6.0 -1.3365647742 0.0096865643 0.0064646525 H 1.0 -2.0159872584 -0.6034458807 0.6969369149 H 1.0 -1.9984850999 0.5055380019 -0.6914370281 H 1.0 0.6761829878 0.5139052593 0.6595685677 H 1.0 0.5549953572 -0.6272013981 -0.7217866988 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2753012 * 2.1402741 * 2.1347807 * 1.1390633 * 2 C 1.2753012 * 0.0000000 1.1464285 * 1.0821617 * 2.1753011 * 3 H 2.1402741 * 1.1464285 * 0.0000000 1.7770013 * 2.9150730 * 4 H 2.1347807 * 1.0821617 * 1.7770013 * 0.0000000 2.9965206 * 5 H 1.1390633 * 2.1753011 * 2.9150730 * 2.9965206 * 0.0000000 6 H 1.1134823 * 2.1246120 * 2.9365443 * 2.7936145 * 1.7958155 * 6 H 1 C 1.1134823 * 2 C 2.1246120 * 3 H 2.9365443 * 4 H 2.7936145 * 5 H 1.7958155 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 202.0 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 210.0 SECONDS, CPU UTILIZATION IS 96.20% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262676 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 202.0 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 210.0 SECONDS, CPU UTILIZATION IS 96.20% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29041 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307130 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508442 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.374905 EV STATE NUMBER 2 ENERGY = 7.254156 EV STATE NUMBER 3 ENERGY = 7.439057 EV MAX ERROR = 3.698E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.675725 EV STATE NUMBER 2 ENERGY = 7.091248 EV STATE NUMBER 3 ENERGY = 7.324972 EV MAX ERROR = 2.762E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.667254 EV STATE NUMBER 2 ENERGY = 7.070816 EV STATE NUMBER 3 ENERGY = 7.317959 EV MAX ERROR = 1.542E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.667192 EV STATE NUMBER 2 ENERGY = 7.059251 EV STATE NUMBER 3 ENERGY = 7.315764 EV MAX ERROR = 1.563E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.667190 EV STATE NUMBER 2 ENERGY = 7.058750 EV STATE NUMBER 3 ENERGY = 7.315281 EV MAX ERROR = 1.670E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.667190 EV STATE NUMBER 2 ENERGY = 7.058722 EV STATE NUMBER 3 ENERGY = 7.315246 EV MAX ERROR = 4.621E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0008345 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.122962 EV OSCILLATOR STRENGTH = 0.000689 LAMBDA DIAGNOSTIC = 0.857 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 0.097888 0.000000 8 9 -0.987033 0.000000 3 10 -0.030365 0.000000 4 11 -0.041401 0.000000 6 13 -0.048598 0.000000 5 14 0.030480 0.000000 STATE # 2 ENERGY = 6.514494 EV OSCILLATOR STRENGTH = 0.025174 LAMBDA DIAGNOSTIC = 0.674 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.043998 0.000000 5 9 0.143664 0.000000 6 9 -0.182887 0.000000 7 9 0.071632 0.000000 8 10 0.965153 0.000000 7 11 -0.032692 0.000000 8 13 -0.050590 0.000000 STATE # 3 ENERGY = 6.771018 EV OSCILLATOR STRENGTH = 0.034775 LAMBDA DIAGNOSTIC = 0.595 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.074536 0.000000 6 9 -0.086401 0.000000 7 9 0.185196 0.000000 8 10 -0.041043 0.000000 8 11 -0.971418 0.000000 8 13 -0.049799 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3040783024 0.000 1 A -78.2995595194 0.123 0.4647 -0.1123 0.0183 0.0007 2 A -78.0646750354 6.514 -0.1229 -0.3719 -0.0658 0.0252 3 A -78.0552479568 6.771 -0.0342 -0.0001 0.4566 0.0348 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.392 -0.1003 0.0542 0.4098 0.4254 0.0283 1 -> 3 6.648 -0.2987 -0.4473 0.0405 0.5394 0.0474 2 -> 3 0.257 -2.2909 -0.1027 0.1859 2.3007 0.0333 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2995595194 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.65 TOTAL CPU TIME = 208.7 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 217.2 SECONDS, CPU UTILIZATION IS 96.08% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 3.594E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 1.613E-03 ITER# 2 ERROR = 7.949E-05 ITER# 3 ERROR = 8.962E-05 ITER# 4 ERROR = 3.557E-05 ITER# 5 ERROR = 3.730E-06 ITER# 6 ERROR = 2.140E-07 ITER# 7 ERROR = 4.289E-09 ITER# 8 ERROR = 1.643E-10 ITER# 9 ERROR = 5.546E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401270 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 8.06 TOTAL CPU TIME = 216.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 225.9 SECONDS, CPU UTILIZATION IS 95.96% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 216.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 225.9 SECONDS, CPU UTILIZATION IS 95.96% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095490 WORDS. STEP CPU TIME = 11.61 TOTAL CPU TIME = 228.4 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 238.0 SECONDS, CPU UTILIZATION IS 95.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 228.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 238.2 SECONDS, CPU UTILIZATION IS 95.95% ENERGY GAP= 0.0045187830 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.178821157 -0.004226484 -0.004109962 2 C 0.169136300 0.014826153 -0.020910473 3 H -0.016397846 0.039530181 0.054542204 4 H 0.001595779 -0.062449880 -0.033302710 5 H 0.017399502 -0.040237559 0.051165832 6 H 0.007087422 0.052557588 -0.047384890 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.101071167 -0.008141752 0.001064148 2 C 0.097875835 0.018798904 -0.023186358 3 H -0.013293202 -0.005870000 0.016146556 4 H 0.003605605 -0.014727648 0.003084520 5 H 0.012038159 0.002625657 0.011277498 6 H 0.000844770 0.007314840 -0.008386364 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.077749990 -0.003915268 0.005174110 2 C -0.071260464 0.003972751 -0.002275885 3 H 0.003104644 -0.045400181 -0.038395648 4 H 0.002009826 0.047722231 0.036387231 5 H -0.005361343 0.042863216 -0.039888334 6 H -0.006242652 -0.045242748 0.038998526 ESTIMATED Y E_X E_Y E_Z 1 C -0.479452388 -0.242741606 -0.004711035 2 C 0.403277740 0.303083646 -0.311226684 3 H -0.026970869 -0.263840572 -0.075291285 4 H 0.047179438 0.106127305 0.328820760 5 H 0.004009463 0.290661541 -0.101097177 6 H 0.051956615 -0.193290314 0.163505422 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.479617763 -0.242825333 -0.004712660 2 C 0.403416841 0.303188187 -0.311334034 3 H -0.026980172 -0.263931577 -0.075317255 4 H 0.047195711 0.106163911 0.328934178 5 H 0.004010846 0.290761797 -0.101132048 6 H 0.051974536 -0.193356985 0.163561819 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.139946162 -0.006184118 -0.001522907 2 C 0.133506068 0.016812528 -0.022048416 3 H -0.014845524 0.016830091 0.035344380 4 H 0.002600692 -0.038588764 -0.015109095 5 H 0.014718831 -0.018805951 0.031221665 6 H 0.003966096 0.029936214 -0.027885627 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.004408901 -0.000222020 0.000293404 2 C -0.004040905 0.000225279 -0.000129057 3 H 0.000176052 -0.002574469 -0.002177269 4 H 0.000113969 0.002706143 0.002063379 5 H -0.000304021 0.002430607 -0.002261913 6 H -0.000353997 -0.002565541 0.002211455 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.001912295 0.013587389 0.004939960 2 C 0.010613655 -0.008934301 0.006478574 3 H -0.008550103 -0.009321691 -0.001575687 4 H 0.000203947 0.006043138 -0.005899801 5 H 0.008109411 0.001722739 -0.004842928 6 H -0.008464615 -0.003097275 0.000899882 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.002496606 0.013365370 0.005233363 2 C 0.006572750 -0.008709021 0.006349517 3 H -0.008374050 -0.011896159 -0.003752955 4 H 0.000317916 0.008749281 -0.003836422 5 H 0.007805390 0.004153346 -0.007104841 6 H -0.008818612 -0.005662816 0.003111338 NSERCH= 7 ENERGY= -78.2995595 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0024966 0.0133654 0.0052334 2 C 6.0 0.0065727 -0.0087090 0.0063495 3 H 1.0 -0.0083741 -0.0118962 -0.0037530 4 H 1.0 0.0003179 0.0087493 -0.0038364 5 H 1.0 0.0078054 0.0041533 -0.0071048 6 H 1.0 -0.0088186 -0.0056628 0.0031113 MAXIMUM GRADIENT = 0.0133654 RMS GRADIENT = 0.0072145 NSERCH: 7 E= -78.2995595194 GRAD. MAX= 0.0133654 R.M.S.= 0.0072145 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0005389691 PREDICTED ENERGY CHANGE WAS -0.0015209456 RATIO= -0.354 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.747979 TRIM/QA LAMBDA FOR NON-TS MODES = -0.37927499 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0650280076 -0.0709742008 0.0061126540 C 6.0 -1.3396489444 0.0155523956 0.0039955160 H 1.0 -2.0069206983 -0.5944065282 0.7002031693 H 1.0 -2.0035792238 0.5026202313 -0.6896440315 H 1.0 0.6658223177 0.5102616469 0.6644186237 H 1.0 0.5663340563 -0.6243411648 -0.7251792415 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2775562 * 2.1276020 * 2.1380058 * 1.1425165 * 2 C 1.2775562 * 0.0000000 1.1410550 * 1.0766496 * 2.1685965 * 3 H 2.1276020 * 1.1410550 * 0.0000000 1.7706366 * 2.8922530 * 4 H 2.1380058 * 1.0766496 * 1.7706366 * 0.0000000 2.9932004 * 5 H 1.1425165 * 2.1685965 * 2.8922530 * 2.9932004 * 0.0000000 6 H 1.1133826 * 2.1386750 * 2.9418109 * 2.8063783 * 1.7967203 * 6 H 1 C 1.1133826 * 2 C 2.1386750 * 3 H 2.9418109 * 4 H 2.8063783 * 5 H 1.7967203 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 228.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 238.2 SECONDS, CPU UTILIZATION IS 95.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262653 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 228.6 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 238.3 SECONDS, CPU UTILIZATION IS 95.95% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3015314982 -78.3015314982 0.004005329 0.004858868 2 1 0 -78.3016241376 -0.0000926394 0.002885391 0.002265190 3 2 0 -78.3016272845 -0.0000031468 0.001775948 0.002092288 4 3 0 -78.3016385432 -0.0000112587 0.000439855 0.000596270 5 4 0 -78.3016393569 -0.0000008136 0.000352568 0.000355857 6 5 0 -78.3016397893 -0.0000004324 0.000421198 0.000299708 7 6 0 -78.3016401840 -0.0000003948 0.000604755 0.000198087 8 7 0 -78.3016405008 -0.0000003167 0.000245747 0.000059948 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 0 -78.3018034538 -0.0001629530 0.000349948 0.000554174 10 9 0 -78.3018038002 -0.0000003464 0.000099101 0.000058792 11 10 0 -78.3018038081 -0.0000000079 0.000019018 0.000013965 12 11 0 -78.3018038088 -0.0000000007 0.000007087 0.000004922 13 12 0 -78.3018038091 -0.0000000003 0.000006116 0.000002910 14 13 0 -78.3018038092 -0.0000000001 0.000010992 0.000002225 15 14 0 -78.3018038093 -0.0000000002 0.000011549 0.000001592 16 15 0 -78.3018038094 -0.0000000001 0.000001328 0.000000838 17 16 0 -78.3018038094 0.0000000000 0.000002850 0.000000835 18 17 0 -78.3018038094 -0.0000000000 0.000000068 0.000000027 19 18 0 -78.3018038094 -0.0000000000 0.000000009 0.000000002 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.3 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3018038094 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3555232378 TOTAL ELECTRON NUMBER = 15.9999813604 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 11.42 TOTAL CPU TIME = 240.0 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 250.2 SECONDS, CPU UTILIZATION IS 95.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 240.0 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 250.2 SECONDS, CPU UTILIZATION IS 95.94% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.55 TOTAL CPU TIME = 241.6 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 251.8 SECONDS, CPU UTILIZATION IS 95.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 241.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 251.9 SECONDS, CPU UTILIZATION IS 95.97% BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0650280076 -0.0709742008 0.0061126540 C 6.0 -1.3396489444 0.0155523956 0.0039955160 H 1.0 -2.0069206983 -0.5944065282 0.7002031693 H 1.0 -2.0035792238 0.5026202313 -0.6896440315 H 1.0 0.6658223177 0.5102616469 0.6644186237 H 1.0 0.5663340563 -0.6243411648 -0.7251792415 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2775562 * 2.1276020 * 2.1380058 * 1.1425165 * 2 C 1.2775562 * 0.0000000 1.1410550 * 1.0766496 * 2.1685965 * 3 H 2.1276020 * 1.1410550 * 0.0000000 1.7706366 * 2.8922530 * 4 H 2.1380058 * 1.0766496 * 1.7706366 * 0.0000000 2.9932004 * 5 H 1.1425165 * 2.1685965 * 2.8922530 * 2.9932004 * 0.0000000 6 H 1.1133826 * 2.1386750 * 2.9418109 * 2.8063783 * 1.7967203 * 6 H 1 C 1.1133826 * 2 C 2.1386750 * 3 H 2.9418109 * 4 H 2.8063783 * 5 H 1.7967203 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 241.7 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 251.9 SECONDS, CPU UTILIZATION IS 95.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262653 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 241.8 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 251.9 SECONDS, CPU UTILIZATION IS 95.97% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29041 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307130 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508442 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.324508 EV STATE NUMBER 2 ENERGY = 7.220889 EV STATE NUMBER 3 ENERGY = 7.425109 EV MAX ERROR = 3.733E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.617839 EV STATE NUMBER 2 ENERGY = 7.062624 EV STATE NUMBER 3 ENERGY = 7.308534 EV MAX ERROR = 2.772E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.609333 EV STATE NUMBER 2 ENERGY = 7.042250 EV STATE NUMBER 3 ENERGY = 7.300631 EV MAX ERROR = 1.627E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.609272 EV STATE NUMBER 2 ENERGY = 7.030006 EV STATE NUMBER 3 ENERGY = 7.297438 EV MAX ERROR = 1.607E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.609271 EV STATE NUMBER 2 ENERGY = 7.029526 EV STATE NUMBER 3 ENERGY = 7.296989 EV MAX ERROR = 1.887E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.609270 EV STATE NUMBER 2 ENERGY = 7.029502 EV STATE NUMBER 3 ENERGY = 7.296943 EV MAX ERROR = 8.353E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 18 / 150 NUMBER OF ITERATIONS / MAX = 6 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0007785 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.065043 EV OSCILLATOR STRENGTH = 0.000388 LAMBDA DIAGNOSTIC = 0.856 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.030798 0.000000 6 9 0.097874 0.000000 8 9 -0.986860 0.000000 4 11 0.040648 0.000000 6 13 -0.048323 0.000000 5 14 0.030745 0.000000 STATE # 2 ENERGY = 6.485274 EV OSCILLATOR STRENGTH = 0.025767 LAMBDA DIAGNOSTIC = 0.666 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.043022 0.000000 5 9 0.139604 0.000000 6 9 -0.191325 0.000000 7 9 0.042717 0.000000 8 10 -0.965445 0.000000 7 11 -0.030909 0.000000 8 13 -0.053343 0.000000 STATE # 3 ENERGY = 6.752716 EV OSCILLATOR STRENGTH = 0.031898 LAMBDA DIAGNOSTIC = 0.593 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.071413 0.000000 6 9 -0.102152 0.000000 7 9 0.241487 0.000000 8 11 -0.957345 0.000000 8 13 -0.055399 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3018038094 0.000 1 A -78.2994135312 0.065 0.4752 -0.1328 0.0172 0.0004 2 A -78.0634743502 6.485 -0.1194 -0.3641 -0.1239 0.0258 3 A -78.0536460635 6.753 -0.0411 -0.0272 0.4363 0.0319 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.420 -0.0621 0.1065 0.4043 0.4226 0.0281 1 -> 3 6.688 -0.3790 -0.4210 0.0859 0.5730 0.0538 2 -> 3 0.267 -2.1138 -0.0948 0.2072 2.1261 0.0296 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2994135312 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.57 TOTAL CPU TIME = 248.4 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 258.7 SECONDS, CPU UTILIZATION IS 96.02% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 4.050E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 2.839E-03 ITER# 2 ERROR = 1.841E-04 ITER# 3 ERROR = 2.953E-04 ITER# 4 ERROR = 8.038E-05 ITER# 5 ERROR = 4.936E-06 ITER# 6 ERROR = 2.727E-07 ITER# 7 ERROR = 6.109E-09 ITER# 8 ERROR = 2.407E-10 ITER# 9 ERROR = 8.485E-12 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401270 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 7.99 TOTAL CPU TIME = 256.4 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 267.0 SECONDS, CPU UTILIZATION IS 96.01% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 256.4 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 267.0 SECONDS, CPU UTILIZATION IS 96.01% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095501 WORDS. STEP CPU TIME = 11.79 TOTAL CPU TIME = 268.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 279.6 SECONDS, CPU UTILIZATION IS 95.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 268.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 279.8 SECONDS, CPU UTILIZATION IS 95.90% ENERGY GAP= 0.0023902782 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.177728250 -0.008177753 -0.005704674 2 C 0.163517442 0.017780766 -0.023288352 3 H -0.013313566 0.041156143 0.053697672 4 H 0.002543149 -0.064578682 -0.030433044 5 H 0.016439982 -0.039446843 0.052253023 6 H 0.008541243 0.053266370 -0.046524626 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.094938804 -0.012573815 0.000834470 2 C 0.092460859 0.019861081 -0.024954724 3 H -0.012589781 -0.004958873 0.015708879 4 H 0.004217464 -0.015303449 0.005191196 5 H 0.010186315 0.003918609 0.010846388 6 H 0.000663946 0.009056446 -0.007626208 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.082789446 -0.004396062 0.006539144 2 C -0.071056584 0.002080316 -0.001666373 3 H 0.000723785 -0.046115016 -0.037988792 4 H 0.001674315 0.049275234 0.035624240 5 H -0.006253667 0.043365452 -0.041406636 6 H -0.007877296 -0.044209924 0.038898417 ESTIMATED Y E_X E_Y E_Z 1 C 0.470639282 0.243080187 0.004135262 2 C -0.395214489 -0.303404814 0.311356424 3 H 0.026615866 0.268772369 0.079520471 4 H -0.047383768 -0.111378844 -0.332727216 5 H -0.003413199 -0.295301361 0.105481759 6 H -0.051243692 0.198232463 -0.167766700 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.470913620 0.243221880 0.004137673 2 C -0.395444862 -0.303581670 0.311537915 3 H 0.026631381 0.268929038 0.079566824 4 H -0.047411388 -0.111443767 -0.332921164 5 H -0.003415188 -0.295473494 0.105543245 6 H -0.051273562 0.198348014 -0.167864492 OVERLAP BETWEEN NORMALIZED X AND Y= -0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.136333527 -0.010375784 -0.002435102 2 C 0.127989150 0.018820924 -0.024121538 3 H -0.012951673 0.018098635 0.034703275 4 H 0.003380307 -0.039941066 -0.012620924 5 H 0.013313148 -0.017764117 0.031549706 6 H 0.004602594 0.031161408 -0.027075417 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.002435562 -0.000129327 0.000192373 2 C -0.002090396 0.000061200 -0.000049023 3 H 0.000021293 -0.001356646 -0.001117583 4 H 0.000049256 0.001449616 0.001048020 5 H -0.000183975 0.001275757 -0.001218131 6 H -0.000231740 -0.001300601 0.001144343 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001175778 0.008012510 0.005259955 2 C 0.010803816 -0.007933195 0.003856633 3 H -0.009593140 -0.007616160 -0.000077827 4 H 0.000708206 0.004384495 -0.004744532 5 H 0.006005928 0.002339366 -0.004558335 6 H -0.009100588 0.000812983 0.000264105 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003611340 0.007883183 0.005452329 2 C 0.008713420 -0.007871995 0.003807610 3 H -0.009571847 -0.008972806 -0.001195409 4 H 0.000757462 0.005834111 -0.003696511 5 H 0.005821953 0.003615123 -0.005776466 6 H -0.009332328 -0.000487617 0.001408448 NSERCH= 8 ENERGY= -78.2994135 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0036113 0.0078832 0.0054523 2 C 6.0 0.0087134 -0.0078720 0.0038076 3 H 1.0 -0.0095718 -0.0089728 -0.0011954 4 H 1.0 0.0007575 0.0058341 -0.0036965 5 H 1.0 0.0058220 0.0036151 -0.0057765 6 H 1.0 -0.0093323 -0.0004876 0.0014084 MAXIMUM GRADIENT = 0.0095718 RMS GRADIENT = 0.0060036 NSERCH: 8 E= -78.2994135312 GRAD. MAX= 0.0095718 R.M.S.= 0.0060036 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001459882 PREDICTED ENERGY CHANGE WAS -0.0011823349 RATIO= -0.123 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.042465 TRIM/QA LAMBDA FOR NON-TS MODES = -0.31335598 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0682647628 -0.0770198858 -0.0010244341 C 6.0 -1.3454494538 0.0226988243 0.0032514591 H 1.0 -1.9949000023 -0.5879082071 0.7016398058 H 1.0 -2.0096363840 0.5008502013 -0.6876122142 H 1.0 0.6565838987 0.5054958436 0.6692306516 H 1.0 0.5786462042 -0.6254043963 -0.7255785781 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2810788 * 2.1134491 * 2.1387521 * 1.1462862 * 2 C 1.2810788 * 0.0000000 1.1324192 * 1.0710115 * 2.1644304 * 3 H 2.1134491 * 1.1324192 * 0.0000000 1.7651156 * 2.8682660 * 4 H 2.1387521 * 1.0710115 * 1.7651156 * 0.0000000 2.9916174 * 5 H 1.1462862 * 2.1644304 * 2.8682660 * 2.9916174 * 0.0000000 6 H 1.1154363 * 2.1571683 * 2.9430424 * 2.8229590 * 1.7973598 * 6 H 1 C 1.1154363 * 2 C 2.1571683 * 3 H 2.9430424 * 4 H 2.8229590 * 5 H 1.7973598 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 268.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 279.8 SECONDS, CPU UTILIZATION IS 95.90% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262678 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 268.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 279.9 SECONDS, CPU UTILIZATION IS 95.90% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3005322516 -78.3005322516 0.004192647 0.003847948 2 1 0 -78.3006175609 -0.0000853093 0.003296621 0.003322443 3 2 0 -78.3006302623 -0.0000127014 0.002042714 0.001843482 4 3 0 -78.3006422029 -0.0000119405 0.000639979 0.000872074 5 4 0 -78.3006439170 -0.0000017141 0.000660971 0.000590624 6 5 0 -78.3006452128 -0.0000012958 0.000873994 0.000459565 7 6 0 -78.3006464298 -0.0000012170 0.001015652 0.000252818 8 7 0 -78.3006470684 -0.0000006386 0.000228361 0.000046001 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 0 -78.3008015755 -0.0001545071 0.000386423 0.000560628 10 9 0 -78.3008019120 -0.0000003365 0.000084426 0.000060722 11 10 0 -78.3008019193 -0.0000000073 0.000027822 0.000016088 12 11 0 -78.3008019198 -0.0000000005 0.000010759 0.000014752 13 12 0 -78.3008019204 -0.0000000006 0.000005887 0.000002718 14 13 0 -78.3008019204 -0.0000000001 0.000003353 0.000004892 15 14 0 -78.3008019205 -0.0000000001 0.000005801 0.000003530 16 15 0 -78.3008019206 -0.0000000001 0.000008149 0.000002455 17 16 0 -78.3008019206 -0.0000000001 0.000003246 0.000000759 18 17 0 -78.3008019206 -0.0000000000 0.000000164 0.000000037 19 18 0 -78.3008019206 -0.0000000000 0.000000010 0.000000003 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.3 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3008019206 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3558677660 TOTAL ELECTRON NUMBER = 15.9999799640 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 11.45 TOTAL CPU TIME = 279.8 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 291.7 SECONDS, CPU UTILIZATION IS 95.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 279.9 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 291.7 SECONDS, CPU UTILIZATION IS 95.93% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.55 TOTAL CPU TIME = 281.4 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 293.5 SECONDS, CPU UTILIZATION IS 95.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 281.5 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 293.6 SECONDS, CPU UTILIZATION IS 95.88% BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0682647628 -0.0770198858 -0.0010244341 C 6.0 -1.3454494538 0.0226988243 0.0032514591 H 1.0 -1.9949000023 -0.5879082071 0.7016398058 H 1.0 -2.0096363840 0.5008502013 -0.6876122142 H 1.0 0.6565838987 0.5054958436 0.6692306516 H 1.0 0.5786462042 -0.6254043963 -0.7255785781 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2810788 * 2.1134491 * 2.1387521 * 1.1462862 * 2 C 1.2810788 * 0.0000000 1.1324192 * 1.0710115 * 2.1644304 * 3 H 2.1134491 * 1.1324192 * 0.0000000 1.7651156 * 2.8682660 * 4 H 2.1387521 * 1.0710115 * 1.7651156 * 0.0000000 2.9916174 * 5 H 1.1462862 * 2.1644304 * 2.8682660 * 2.9916174 * 0.0000000 6 H 1.1154363 * 2.1571683 * 2.9430424 * 2.8229590 * 1.7973598 * 6 H 1 C 1.1154363 * 2 C 2.1571683 * 3 H 2.9430424 * 4 H 2.8229590 * 5 H 1.7973598 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 281.6 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 293.6 SECONDS, CPU UTILIZATION IS 95.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262678 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 281.6 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 293.7 SECONDS, CPU UTILIZATION IS 95.88% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29038 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307103 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508415 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.296453 EV STATE NUMBER 2 ENERGY = 7.180293 EV STATE NUMBER 3 ENERGY = 7.440815 EV MAX ERROR = 3.766E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.581378 EV STATE NUMBER 2 ENERGY = 7.030712 EV STATE NUMBER 3 ENERGY = 7.318608 EV MAX ERROR = 2.786E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.572811 EV STATE NUMBER 2 ENERGY = 7.012426 EV STATE NUMBER 3 ENERGY = 7.309109 EV MAX ERROR = 1.513E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.572752 EV STATE NUMBER 2 ENERGY = 7.000871 EV STATE NUMBER 3 ENERGY = 7.303795 EV MAX ERROR = 1.666E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.572751 EV STATE NUMBER 2 ENERGY = 7.000426 EV STATE NUMBER 3 ENERGY = 7.303204 EV MAX ERROR = 3.096E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.572751 EV STATE NUMBER 2 ENERGY = 7.000405 EV STATE NUMBER 3 ENERGY = 7.303110 EV MAX ERROR = 1.512E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 19 TO 19 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.572751 EV STATE NUMBER 2 ENERGY = 7.000405 EV STATE NUMBER 3 ENERGY = 7.303103 EV MAX ERROR = 2.254E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 19 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0006903 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.028524 EV OSCILLATOR STRENGTH = 0.000182 LAMBDA DIAGNOSTIC = 0.854 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.033542 0.000000 6 9 0.098572 0.000000 8 9 -0.986639 0.000000 4 11 0.039282 0.000000 6 13 0.048032 0.000000 5 14 0.031238 0.000000 STATE # 2 ENERGY = 6.456177 EV OSCILLATOR STRENGTH = 0.027842 LAMBDA DIAGNOSTIC = 0.651 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.041783 0.000000 5 9 0.133102 0.000000 6 9 0.183841 0.000000 8 10 -0.967360 0.000000 8 11 -0.054968 0.000000 8 13 -0.051009 0.000000 STATE # 3 ENERGY = 6.758875 EV OSCILLATOR STRENGTH = 0.027655 LAMBDA DIAGNOSTIC = 0.586 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.066186 0.000000 5 9 -0.055802 0.000000 6 9 -0.135456 0.000000 7 9 -0.276774 0.000000 8 11 -0.941763 0.000000 8 12 -0.034764 0.000000 8 13 0.062436 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3008019206 0.000 1 A -78.2997536973 0.029 0.4885 -0.1457 0.0097 0.0002 2 A -78.0635417644 6.456 0.1071 0.3546 0.1971 0.0278 3 A -78.0524178097 6.759 -0.0562 -0.0635 0.3998 0.0277 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.428 -0.0147 -0.1675 -0.3873 0.4223 0.0281 1 -> 3 6.730 -0.4345 -0.3835 0.1432 0.5970 0.0588 2 -> 3 0.303 1.7674 0.0681 -0.2049 1.7806 0.0235 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2997536973 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 6.98 TOTAL CPU TIME = 288.6 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 300.9 SECONDS, CPU UTILIZATION IS 95.90% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.148E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 4.316E-03 ITER# 2 ERROR = 5.632E-04 ITER# 3 ERROR = 7.486E-04 ITER# 4 ERROR = 1.233E-04 ITER# 5 ERROR = 5.953E-06 ITER# 6 ERROR = 3.248E-07 ITER# 7 ERROR = 7.682E-09 ITER# 8 ERROR = 3.262E-10 ITER# 9 ERROR = 1.270E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401240 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 8.05 TOTAL CPU TIME = 296.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 309.2 SECONDS, CPU UTILIZATION IS 95.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 296.6 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 309.2 SECONDS, CPU UTILIZATION IS 95.94% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095479 WORDS. STEP CPU TIME = 8.39 TOTAL CPU TIME = 305.0 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 317.8 SECONDS, CPU UTILIZATION IS 95.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 305.1 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 318.0 SECONDS, CPU UTILIZATION IS 95.97% ENERGY GAP= 0.0010482233 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.175407400 -0.011199996 -0.006764333 2 C 0.154294326 0.020222768 -0.024826317 3 H -0.009555073 0.043044311 0.052031893 4 H 0.004049435 -0.066115945 -0.027530347 5 H 0.015604966 -0.038839470 0.053257050 6 H 0.011013746 0.052888331 -0.046167945 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.084447646 -0.016394182 0.000344711 2 C 0.083558081 0.018625117 -0.025522898 3 H -0.011994565 -0.004031940 0.014090432 4 H 0.004779792 -0.013824918 0.007716055 5 H 0.007598853 0.005687740 0.009270405 6 H 0.000505484 0.009938183 -0.005898704 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.090959754 -0.005194186 0.007109044 2 C -0.070736244 -0.001597652 -0.000696581 3 H -0.002439492 -0.047076251 -0.037941461 4 H 0.000730356 0.052291027 0.035246401 5 H -0.008006113 0.044527211 -0.043986645 6 H -0.010508261 -0.042950148 0.040269241 ESTIMATED Y E_X E_Y E_Z 1 C -0.458179163 -0.243493697 -0.003181676 2 C 0.384528286 0.303426146 -0.311310274 3 H -0.026486108 -0.275221450 -0.084964444 4 H 0.047583093 0.118432598 0.337593400 5 H 0.002501744 0.301326536 -0.111398119 6 H 0.050052147 -0.204470133 0.173261113 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.458742808 -0.243793239 -0.003185590 2 C 0.385001327 0.303799416 -0.311693243 3 H -0.026518690 -0.275560023 -0.085068966 4 H 0.047641629 0.118578292 0.338008702 5 H 0.002504821 0.301697223 -0.111535159 6 H 0.050113721 -0.204721669 0.173474256 OVERLAP BETWEEN NORMALIZED X AND Y= -0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.129927523 -0.013797089 -0.003209811 2 C 0.118926203 0.019423943 -0.025174608 3 H -0.010774819 0.019506186 0.033061163 4 H 0.004414613 -0.039970431 -0.009907146 5 H 0.011601910 -0.016575865 0.031263727 6 H 0.005759615 0.031413257 -0.026033325 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001128474 -0.000064441 0.000088197 2 C -0.000877575 -0.000019821 -0.000008642 3 H -0.000030265 -0.000584042 -0.000470713 4 H 0.000009061 0.000648738 0.000437277 5 H -0.000099326 0.000552418 -0.000545711 6 H -0.000130369 -0.000532852 0.000499592 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.004049626 0.002207235 0.004399118 2 C 0.012261454 -0.008840560 0.001416025 3 H -0.010966650 -0.004889027 0.001394655 4 H 0.000993555 0.003555384 -0.003180585 5 H 0.003127698 0.002901146 -0.004316883 6 H -0.009465683 0.005065822 0.000287670 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005178100 0.002142794 0.004487315 2 C 0.011383880 -0.008860381 0.001407383 3 H -0.010996915 -0.005473069 0.000923941 4 H 0.001002616 0.004204122 -0.002743307 5 H 0.003028372 0.003453564 -0.004862594 6 H -0.009596051 0.004532970 0.000787262 NSERCH= 9 ENERGY= -78.2997537 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0051781 0.0021428 0.0044873 2 C 6.0 0.0113839 -0.0088604 0.0014074 3 H 1.0 -0.0109969 -0.0054731 0.0009239 4 H 1.0 0.0010026 0.0042041 -0.0027433 5 H 1.0 0.0030284 0.0034536 -0.0048626 6 H 1.0 -0.0095961 0.0045330 0.0007873 MAXIMUM GRADIENT = 0.0113839 RMS GRADIENT = 0.0057618 NSERCH: 9 E= -78.2997536973 GRAD. MAX= 0.0113839 R.M.S.= 0.0057618 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003401661 PREDICTED ENERGY CHANGE WAS -0.0009767175 RATIO= 0.348 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.785718 TRIM/QA LAMBDA FOR NON-TS MODES = -0.33316104 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0730517552 -0.0771729607 -0.0080069606 C 6.0 -1.3542191401 0.0328137012 0.0049994292 H 1.0 -1.9808251563 -0.5858380656 0.7004358225 H 1.0 -2.0155226534 0.4988890430 -0.6870291840 H 1.0 0.6516227534 0.5002803715 0.6736088990 H 1.0 0.5889754517 -0.6302597094 -0.7241013160 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2859456 * 2.0976727 * 2.1368462 * 1.1503068 * 2 C 1.2859456 * 0.0000000 1.1220503 * 1.0646371 * 2.1654019 * 3 H 2.0976727 * 1.1220503 * 0.0000000 1.7615039 * 2.8478334 * 4 H 2.1368462 * 1.0646371 * 1.7615039 * 0.0000000 2.9941614 * 5 H 1.1503068 * 2.1654019 * 2.8478334 * 2.9941614 * 0.0000000 6 H 1.1211495 * 2.1788207 * 2.9385633 * 2.8389719 * 1.7987883 * 6 H 1 C 1.1211495 * 2 C 2.1788207 * 3 H 2.9385633 * 4 H 2.8389719 * 5 H 1.7987883 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 305.1 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 318.0 SECONDS, CPU UTILIZATION IS 95.97% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262696 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 305.2 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 318.0 SECONDS, CPU UTILIZATION IS 95.97% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3006253448 -78.3006253448 0.005980227 0.003210829 2 1 0 -78.3007351131 -0.0001097683 0.004009377 0.004423612 3 2 0 -78.3007637615 -0.0000286484 0.002607327 0.001746127 4 3 0 -78.3007797542 -0.0000159927 0.000878601 0.001205031 5 4 0 -78.3007832734 -0.0000035192 0.001106854 0.000852420 6 5 0 -78.3007865742 -0.0000033008 0.001385339 0.000629653 7 6 0 -78.3007893193 -0.0000027451 0.001506591 0.000309218 8 7 0 -78.3007904734 -0.0000011541 0.000204717 0.000036842 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 0 -78.3009290196 -0.0001385462 0.000435893 0.000567559 10 9 0 -78.3009293493 -0.0000003297 0.000083253 0.000063033 11 10 0 -78.3009293562 -0.0000000069 0.000037068 0.000018514 12 11 0 -78.3009293572 -0.0000000010 0.000013783 0.000017925 13 12 0 -78.3009293581 -0.0000000009 0.000005502 0.000003334 14 13 0 -78.3009293581 -0.0000000001 0.000002758 0.000003861 15 14 0 -78.3009293582 -0.0000000000 0.000003862 0.000002593 16 15 0 -78.3009293582 -0.0000000000 0.000005619 0.000001900 17 16 0 -78.3009293582 -0.0000000000 0.000003912 0.000000846 18 17 0 -78.3009293583 -0.0000000000 0.000000258 0.000000051 19 18 0 -78.3009293583 -0.0000000000 0.000000011 0.000000003 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3009293583 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3556495339 TOTAL ELECTRON NUMBER = 15.9999807674 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.61 TOTAL CPU TIME = 312.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 325.8 SECONDS, CPU UTILIZATION IS 96.01% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 312.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 325.8 SECONDS, CPU UTILIZATION IS 96.01% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 313.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 326.8 SECONDS, CPU UTILIZATION IS 96.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 313.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 326.8 SECONDS, CPU UTILIZATION IS 96.02% BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0730517552 -0.0771729607 -0.0080069606 C 6.0 -1.3542191401 0.0328137012 0.0049994292 H 1.0 -1.9808251563 -0.5858380656 0.7004358225 H 1.0 -2.0155226534 0.4988890430 -0.6870291840 H 1.0 0.6516227534 0.5002803715 0.6736088990 H 1.0 0.5889754517 -0.6302597094 -0.7241013160 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2859456 * 2.0976727 * 2.1368462 * 1.1503068 * 2 C 1.2859456 * 0.0000000 1.1220503 * 1.0646371 * 2.1654019 * 3 H 2.0976727 * 1.1220503 * 0.0000000 1.7615039 * 2.8478334 * 4 H 2.1368462 * 1.0646371 * 1.7615039 * 0.0000000 2.9941614 * 5 H 1.1503068 * 2.1654019 * 2.8478334 * 2.9941614 * 0.0000000 6 H 1.1211495 * 2.1788207 * 2.9385633 * 2.8389719 * 1.7987883 * 6 H 1 C 1.1211495 * 2 C 2.1788207 * 3 H 2.9385633 * 4 H 2.8389719 * 5 H 1.7987883 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 313.8 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 326.9 SECONDS, CPU UTILIZATION IS 96.01% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262696 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 313.9 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 326.9 SECONDS, CPU UTILIZATION IS 96.01% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29028 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307013 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508325 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.280984 EV STATE NUMBER 2 ENERGY = 7.124243 EV STATE NUMBER 3 ENERGY = 7.483916 EV MAX ERROR = 3.773E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.561171 EV STATE NUMBER 2 ENERGY = 6.984396 EV STATE NUMBER 3 ENERGY = 7.353988 EV MAX ERROR = 2.810E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.552536 EV STATE NUMBER 2 ENERGY = 6.969571 EV STATE NUMBER 3 ENERGY = 7.342907 EV MAX ERROR = 1.188E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.552472 EV STATE NUMBER 2 ENERGY = 6.959831 EV STATE NUMBER 3 ENERGY = 7.336365 EV MAX ERROR = 2.696E-05 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.552472 EV STATE NUMBER 2 ENERGY = 6.959281 EV STATE NUMBER 3 ENERGY = 7.335370 EV MAX ERROR = 6.830E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.552471 EV STATE NUMBER 2 ENERGY = 6.959252 EV STATE NUMBER 3 ENERGY = 7.334926 EV MAX ERROR = 8.900E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 19 TO 19 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.552471 EV STATE NUMBER 2 ENERGY = 6.959252 EV STATE NUMBER 3 ENERGY = 7.334905 EV MAX ERROR = 4.190E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 19 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0005569 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 0.008244 EV OSCILLATOR STRENGTH = 0.000056 LAMBDA DIAGNOSTIC = 0.851 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.035485 0.000000 6 9 0.099283 0.000000 8 9 0.986408 0.000000 4 11 -0.037203 0.000000 7 12 -0.030549 0.000000 6 13 0.047144 0.000000 5 14 0.031889 0.000000 5 19 -0.030158 0.000000 STATE # 2 ENERGY = 6.415024 EV OSCILLATOR STRENGTH = 0.031192 LAMBDA DIAGNOSTIC = 0.629 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.040216 0.000000 4 9 -0.040402 0.000000 5 9 -0.124229 0.000000 6 9 -0.160565 0.000000 7 9 0.063150 0.000000 8 10 -0.969662 0.000000 8 11 0.070382 0.000000 8 13 -0.044385 0.000000 STATE # 3 ENERGY = 6.790677 EV OSCILLATOR STRENGTH = 0.022416 LAMBDA DIAGNOSTIC = 0.577 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 -0.058563 0.000000 5 9 0.084309 0.000000 6 9 0.172431 0.000000 7 9 0.314192 0.000000 8 10 0.047028 0.000000 7 11 0.032363 0.000000 8 11 0.920329 0.000000 8 12 -0.039541 0.000000 8 13 0.067551 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3009293583 0.000 1 A -78.3006264138 0.008 0.5025 -0.1538 -0.0011 0.0001 2 A -78.0651815485 6.415 -0.0886 -0.3459 -0.2664 0.0312 3 A -78.0513765585 6.791 0.0790 0.0888 -0.3473 0.0224 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.407 0.0815 0.2192 0.3620 0.4310 0.0292 1 -> 3 6.782 0.4882 0.3372 -0.1929 0.6239 0.0647 2 -> 3 0.376 1.3095 0.0230 -0.1866 1.3229 0.0161 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3006264138 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.78 TOTAL CPU TIME = 317.7 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 330.7 SECONDS, CPU UTILIZATION IS 96.05% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 7.653E-03, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 6.529E-03 ITER# 2 ERROR = 1.755E-03 ITER# 3 ERROR = 1.264E-03 ITER# 4 ERROR = 1.607E-04 ITER# 5 ERROR = 7.893E-06 ITER# 6 ERROR = 3.966E-07 ITER# 7 ERROR = 9.159E-09 ITER# 8 ERROR = 4.391E-10 ITER# 9 ERROR = 1.770E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401140 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.11 TOTAL CPU TIME = 321.8 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 334.9 SECONDS, CPU UTILIZATION IS 96.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 321.8 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 334.9 SECONDS, CPU UTILIZATION IS 96.07% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095303 WORDS. STEP CPU TIME = 6.33 TOTAL CPU TIME = 328.1 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 342.5 SECONDS, CPU UTILIZATION IS 95.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 328.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 342.6 SECONDS, CPU UTILIZATION IS 95.80% ENERGY GAP= 0.0003029445 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.171997648 -0.012716120 -0.006899714 2 C 0.141077627 0.022055281 -0.025929158 3 H -0.005598104 0.044728612 0.049782330 4 H 0.006632169 -0.067068869 -0.024148343 5 H 0.015260378 -0.038152374 0.053907450 6 H 0.014625578 0.051153471 -0.046712565 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.067575503 -0.018516632 0.000153426 2 C 0.069411449 0.013880853 -0.025697458 3 H -0.012056521 -0.003926733 0.010737434 4 H 0.005600416 -0.009058259 0.011923091 5 H 0.004495440 0.008806837 0.005532958 6 H 0.000124718 0.008813934 -0.002649450 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.104422145 -0.005800511 0.007053140 2 C -0.071666178 -0.008174428 0.000231699 3 H -0.006458416 -0.048655344 -0.039044896 4 H -0.001031753 0.058010610 0.036071434 5 H -0.010764938 0.046959211 -0.048374492 6 H -0.014500860 -0.042339537 0.044063116 ESTIMATED Y E_X E_Y E_Z 1 C 0.441037792 0.244118223 0.001884847 2 C -0.371160960 -0.302736954 0.311027886 3 H 0.026894882 0.283419763 0.091751755 4 H -0.047653373 -0.127785135 -0.343558721 5 H -0.001042694 -0.309027053 0.119249901 6 H -0.048075649 0.212011155 -0.180355670 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.441951692 0.244624075 0.001888753 2 C -0.371930063 -0.303364272 0.311672385 3 H 0.026950613 0.284007053 0.091941879 4 H -0.047752118 -0.128049926 -0.344270628 5 H -0.001044854 -0.309667405 0.119497006 6 H -0.048175269 0.212450475 -0.180729395 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.119786575 -0.015616376 -0.003373144 2 C 0.105244538 0.017968067 -0.025813308 3 H -0.008827313 0.020400939 0.030259882 4 H 0.006116293 -0.038063564 -0.006112626 5 H 0.009877909 -0.014672769 0.029720204 6 H 0.007375148 0.029983702 -0.024681008 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000346204 -0.000019231 0.000023384 2 C -0.000237604 -0.000027102 0.000000768 3 H -0.000021412 -0.000161313 -0.000129451 4 H -0.000003421 0.000192330 0.000119592 5 H -0.000035690 0.000155690 -0.000160382 6 H -0.000048077 -0.000140374 0.000146088 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005603807 -0.002172511 0.002976118 2 C 0.013985253 -0.012226103 -0.001978009 3 H -0.012466638 -0.000877074 0.002875454 4 H 0.001587823 0.003271027 -0.000476457 5 H 0.000326622 0.003167215 -0.003784064 6 H -0.009036867 0.008837447 0.000386959 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005950011 -0.002191743 0.002999502 2 C 0.013747649 -0.012253205 -0.001977241 3 H -0.012488051 -0.001038387 0.002746003 4 H 0.001584402 0.003463357 -0.000356865 5 H 0.000290932 0.003322905 -0.003944447 6 H -0.009084944 0.008697074 0.000533047 NSERCH= 10 ENERGY= -78.3006264 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0059500 -0.0021917 0.0029995 2 C 6.0 0.0137476 -0.0122532 -0.0019772 3 H 1.0 -0.0124881 -0.0010384 0.0027460 4 H 1.0 0.0015844 0.0034634 -0.0003569 5 H 1.0 0.0002909 0.0033229 -0.0039444 6 H 1.0 -0.0090849 0.0086971 0.0005330 MAXIMUM GRADIENT = 0.0137476 RMS GRADIENT = 0.0064833 NSERCH: 10 E= -78.3006264138 GRAD. MAX= 0.0137476 R.M.S.= 0.0064833 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008727164 PREDICTED ENERGY CHANGE WAS -0.0009840335 RATIO= 0.887 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.951678 TRIM/QA LAMBDA FOR NON-TS MODES = -0.30319468 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0793293254 -0.0725086958 -0.0143405429 C 6.0 -1.3669746029 0.0516855638 0.0126407483 H 1.0 -1.9618258350 -0.5900345480 0.6955823662 H 1.0 -2.0230302677 0.4956275169 -0.6905931095 H 1.0 0.6504673508 0.4940789852 0.6780394456 H 1.0 0.5976721801 -0.6401364421 -0.7214222178 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2939021 * 2.0774062 * 2.1349636 * 1.1545626 * 2 C 1.2939021 * 0.0000000 1.1099829 * 1.0592598 * 2.1699169 * 3 H 2.0774062 * 1.1099829 * 0.0000000 1.7617862 * 2.8283715 * 4 H 2.1349636 * 1.0592598 * 1.7617862 * 0.0000000 3.0034558 5 H 1.1545626 * 2.1699169 * 2.8283715 * 3.0034558 0.0000000 6 H 1.1315904 * 2.2084617 * 2.9259942 * 2.8563948 * 1.8021445 * 6 H 1 C 1.1315904 * 2 C 2.2084617 * 3 H 2.9259942 * 4 H 2.8563948 * 5 H 1.8021445 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 328.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 342.6 SECONDS, CPU UTILIZATION IS 95.79% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262700 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 328.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 342.7 SECONDS, CPU UTILIZATION IS 95.79% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3016919111 -78.3016919111 0.007636803 0.006635101 2 1 0 -78.3019854031 -0.0002934920 0.005765631 0.005413653 3 2 0 -78.3020271240 -0.0000417210 0.004077855 0.002907675 4 3 0 -78.3020720732 -0.0000449492 0.001278623 0.001864982 5 4 0 -78.3020811796 -0.0000091063 0.001756420 0.001294060 6 5 0 -78.3020900187 -0.0000088391 0.002225640 0.000996016 7 6 0 -78.3020974221 -0.0000074034 0.002694918 0.000516352 8 7 0 -78.3021010267 -0.0000036047 0.000404736 0.000069726 9 8 0 -78.3021010991 -0.0000000724 0.000037433 0.000007438 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -78.3022063355 -0.0001052364 0.000506432 0.000571147 11 10 0 -78.3022066651 -0.0000003296 0.000103002 0.000066570 12 11 0 -78.3022066718 -0.0000000068 0.000048374 0.000035032 13 12 0 -78.3022066750 -0.0000000031 0.000015211 0.000019363 14 13 0 -78.3022066760 -0.0000000011 0.000005674 0.000003422 15 14 0 -78.3022066761 -0.0000000001 0.000002216 0.000002991 16 15 0 -78.3022066761 -0.0000000000 0.000002497 0.000001834 17 16 0 -78.3022066761 -0.0000000000 0.000003611 0.000001396 18 17 0 -78.3022066762 -0.0000000000 0.000004080 0.000000797 19 18 0 -78.3022066762 -0.0000000000 0.000000394 0.000000068 20 19 0 -78.3022066762 -0.0000000000 0.000000011 0.000000004 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.6 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3022066762 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3539075706 TOTAL ELECTRON NUMBER = 15.9999828092 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.71 TOTAL CPU TIME = 335.9 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 350.5 SECONDS, CPU UTILIZATION IS 95.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 335.9 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 350.5 SECONDS, CPU UTILIZATION IS 95.84% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 336.9 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 351.5 SECONDS, CPU UTILIZATION IS 95.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 337.0 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 351.6 SECONDS, CPU UTILIZATION IS 95.86% BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0793293254 -0.0725086958 -0.0143405429 C 6.0 -1.3669746029 0.0516855638 0.0126407483 H 1.0 -1.9618258350 -0.5900345480 0.6955823662 H 1.0 -2.0230302677 0.4956275169 -0.6905931095 H 1.0 0.6504673508 0.4940789852 0.6780394456 H 1.0 0.5976721801 -0.6401364421 -0.7214222178 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2939021 * 2.0774062 * 2.1349636 * 1.1545626 * 2 C 1.2939021 * 0.0000000 1.1099829 * 1.0592598 * 2.1699169 * 3 H 2.0774062 * 1.1099829 * 0.0000000 1.7617862 * 2.8283715 * 4 H 2.1349636 * 1.0592598 * 1.7617862 * 0.0000000 3.0034558 5 H 1.1545626 * 2.1699169 * 2.8283715 * 3.0034558 0.0000000 6 H 1.1315904 * 2.2084617 * 2.9259942 * 2.8563948 * 1.8021445 * 6 H 1 C 1.1315904 * 2 C 2.2084617 * 3 H 2.9259942 * 4 H 2.8563948 * 5 H 1.8021445 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 337.0 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 351.6 SECONDS, CPU UTILIZATION IS 95.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262700 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 337.0 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 351.6 SECONDS, CPU UTILIZATION IS 95.86% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29022 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 306959 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508271 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.260071 EV STATE NUMBER 2 ENERGY = 7.044506 EV STATE NUMBER 3 ENERGY = 7.533484 EV MAX ERROR = 3.728E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.542868 EV STATE NUMBER 2 ENERGY = 6.914462 EV STATE NUMBER 3 ENERGY = 7.361297 EV MAX ERROR = 5.899E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.534116 EV STATE NUMBER 2 ENERGY = 6.903703 EV STATE NUMBER 3 ENERGY = 7.331705 EV MAX ERROR = 1.996E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.534047 EV STATE NUMBER 2 ENERGY = 6.895949 EV STATE NUMBER 3 ENERGY = 7.304843 EV MAX ERROR = 2.417E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.534046 EV STATE NUMBER 2 ENERGY = 6.894983 EV STATE NUMBER 3 ENERGY = 7.292601 EV MAX ERROR = 3.663E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.534046 EV STATE NUMBER 2 ENERGY = 6.894948 EV STATE NUMBER 3 ENERGY = 7.291274 EV MAX ERROR = 3.781E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 19 TO 19 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.534046 EV STATE NUMBER 2 ENERGY = 6.894947 EV STATE NUMBER 3 ENERGY = 7.291157 EV MAX ERROR = 1.801E-07 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 20 TO 20 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.534046 EV STATE NUMBER 2 ENERGY = 6.894947 EV STATE NUMBER 3 ENERGY = 7.291151 EV MAX ERROR = 2.182E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 20 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 16.0003133 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = -0.010182 EV OSCILLATOR STRENGTH = -0.000074 LAMBDA DIAGNOSTIC = 0.842 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.037890 0.000000 6 9 0.099465 0.000000 8 9 -0.986153 0.000000 4 11 -0.034521 0.000000 7 12 0.032079 0.000000 6 13 -0.045445 0.000000 5 14 0.032843 0.000000 STATE # 2 ENERGY = 6.350719 EV OSCILLATOR STRENGTH = 0.035769 LAMBDA DIAGNOSTIC = 0.603 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.038486 0.000000 4 9 -0.049288 0.000000 5 9 0.114058 0.000000 6 9 -0.128763 0.000000 7 9 0.094063 0.000000 8 10 -0.973385 0.000000 8 11 -0.064488 0.000000 8 12 -0.030509 0.000000 8 13 -0.036386 0.000000 STATE # 3 ENERGY = 6.746923 EV OSCILLATOR STRENGTH = 0.005233 LAMBDA DIAGNOSTIC = 0.710 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 6 9 -0.290525 0.000000 7 9 0.900606 0.000000 8 10 0.125469 0.000000 8 11 0.185236 0.000000 8 12 -0.175151 0.000000 7 13 -0.061599 0.000000 8 13 -0.109482 0.000000 7 16 0.040834 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3022066762 0.000 1 A -78.3025808434 -0.010 0.5180 -0.1658 -0.0182 -0.0001 2 A -78.0688220419 6.351 -0.0639 -0.3443 -0.3275 0.0358 3 A -78.0542617987 6.747 0.1462 0.0166 0.1001 0.0052 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.361 0.1114 0.2563 0.3318 0.4338 0.0293 1 -> 3 6.757 1.2909 -0.1451 -0.0052 1.2991 0.2794 2 -> 3 0.396 -0.6329 0.1379 0.2344 0.6889 0.0046 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3025808434 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.85 TOTAL CPU TIME = 340.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 355.5 SECONDS, CPU UTILIZATION IS 95.89% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 1.388E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 1.133E-02 ITER# 2 ERROR = 5.151E-03 ITER# 3 ERROR = 1.783E-03 ITER# 4 ERROR = 2.216E-04 ITER# 5 ERROR = 1.493E-05 ITER# 6 ERROR = 5.975E-07 ITER# 7 ERROR = 1.214E-08 ITER# 8 ERROR = 6.261E-10 ITER# 9 ERROR = 2.126E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401080 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.16 TOTAL CPU TIME = 345.0 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 359.8 SECONDS, CPU UTILIZATION IS 95.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 345.0 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 359.8 SECONDS, CPU UTILIZATION IS 95.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095248 WORDS. STEP CPU TIME = 5.98 TOTAL CPU TIME = 351.0 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 365.8 SECONDS, CPU UTILIZATION IS 95.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 351.1 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 365.9 SECONDS, CPU UTILIZATION IS 95.96% ENERGY GAP= -0.0003741672 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.165033670 -0.013196375 -0.006448286 2 C 0.121815041 0.022677005 -0.026244258 3 H -0.001236794 0.045743065 0.046867223 4 H 0.009593619 -0.066072697 -0.020426116 5 H 0.015064588 -0.036783885 0.054034408 6 H 0.019797216 0.047632887 -0.047782972 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034340918 -0.018230886 -0.000128253 2 C 0.044542155 -0.000395316 -0.025335042 3 H -0.013871468 -0.005868448 0.003483185 4 H 0.005458367 0.004640450 0.019780003 5 H 0.000006974 0.016226628 -0.003248690 6 H -0.001795109 0.003627572 0.005448797 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.130692752 -0.005034511 0.006320033 2 C -0.077272887 -0.023072321 0.000909216 3 H -0.012634674 -0.051611513 -0.043384038 4 H -0.004135252 0.070713147 0.040206119 5 H -0.015057614 0.053010513 -0.057283098 6 H -0.021592326 -0.044005315 0.053231768 ESTIMATED Y E_X E_Y E_Z 1 C -0.414114359 -0.244866685 -0.000143929 2 C 0.352492644 0.299883349 -0.310105813 3 H -0.028409403 -0.294604873 -0.101104954 4 H 0.047266936 0.141705304 0.351479849 5 H -0.001609302 0.319723547 -0.130822499 6 H 0.044373484 -0.221840643 0.190697348 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.415705583 -0.245807579 -0.000144482 2 C 0.353847089 0.301035644 -0.311297388 3 H -0.028518566 -0.295736885 -0.101493448 4 H 0.047448558 0.142249804 0.352830402 5 H -0.001615486 0.320952077 -0.131325182 6 H 0.044543988 -0.222693060 0.191430098 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.099687294 -0.015713630 -0.003288269 2 C 0.083178598 0.011140844 -0.025789650 3 H -0.007554131 0.019937308 0.025175204 4 H 0.007525993 -0.030716124 -0.000323057 5 H 0.007535781 -0.010278628 0.025392859 6 H 0.009001053 0.025630229 -0.021167087 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000453330 0.000017463 -0.000021922 2 C 0.000268034 0.000080030 -0.000003154 3 H 0.000043826 0.000179023 0.000150485 4 H 0.000014344 -0.000245281 -0.000139462 5 H 0.000052230 -0.000183876 0.000198696 6 H 0.000074897 0.000152640 -0.000184643 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.004295202 -0.004598673 0.000587498 2 C 0.015457777 -0.020363047 -0.007255415 3 H -0.013638690 0.005433851 0.004488563 4 H 0.002255285 0.004340305 0.003903859 5 H -0.001585141 0.003624708 -0.002076221 6 H -0.006784433 0.011562856 0.000351717 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003841872 -0.004581210 0.000565576 2 C 0.015725811 -0.020283017 -0.007258569 3 H -0.013594865 0.005612874 0.004639048 4 H 0.002269628 0.004095024 0.003764397 5 H -0.001532911 0.003440832 -0.001877525 6 H -0.006709536 0.011715496 0.000167073 NSERCH= 11 ENERGY= -78.3025808 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0038419 -0.0045812 0.0005656 2 C 6.0 0.0157258 -0.0202830 -0.0072586 3 H 1.0 -0.0135949 0.0056129 0.0046390 4 H 1.0 0.0022696 0.0040950 0.0037644 5 H 1.0 -0.0015329 0.0034408 -0.0018775 6 H 1.0 -0.0067095 0.0117155 0.0001671 MAXIMUM GRADIENT = 0.0202830 RMS GRADIENT = 0.0082375 NSERCH: 11 E= -78.3025808434 GRAD. MAX= 0.0202830 R.M.S.= 0.0082375 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0019544297 PREDICTED ENERGY CHANGE WAS -0.0016634787 RATIO= 1.175 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 10.276418 TRIM/QA LAMBDA FOR NON-TS MODES = -0.32271429 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0843441346 -0.0655795889 -0.0161131216 C 6.0 -1.3831504164 0.0828929698 0.0301234242 H 1.0 -1.9402776366 -0.6030517684 0.6855792130 H 1.0 -2.0304724505 0.4900424999 -0.7005580424 H 1.0 0.6531761694 0.4885941239 0.6800182619 H 1.0 0.6020479687 -0.6541858563 -0.7191430451 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3080824 * 2.0556599 * 2.1364916 * 1.1557005 * 2 C 1.3080824 * 0.0000000 1.1002423 * 1.0576824 * 2.1756798 * 3 H 2.0556599 * 1.1002423 * 0.0000000 1.7675878 * 2.8138451 * 4 H 2.1364916 * 1.0576824 * 1.7675878 * 0.0000000 3.0179402 5 H 1.1557005 * 2.1756798 * 2.8138451 * 3.0179402 0.0000000 6 H 1.1453569 * 2.2462631 * 2.9050437 * 2.8704996 * 1.8072666 * 6 H 1 C 1.1453569 * 2 C 2.2462631 * 3 H 2.9050437 * 4 H 2.8704996 * 5 H 1.8072666 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 351.1 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 95.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262720 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 351.2 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 95.94% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3043960288 -78.3043960288 0.009212311 0.012406352 2 1 0 -78.3051374438 -0.0007414150 0.006463628 0.005018991 3 2 0 -78.3051782544 -0.0000408106 0.005661603 0.004269569 4 3 0 -78.3052626765 -0.0000844221 0.001471910 0.002637042 5 4 0 -78.3052809039 -0.0000182274 0.002464000 0.001724157 6 5 0 -78.3052997154 -0.0000188115 0.003294595 0.001417798 7 6 0 -78.3053166882 -0.0000169728 0.004147392 0.000760522 8 7 0 -78.3053256374 -0.0000089492 0.000846076 0.000128333 9 8 0 -78.3053259327 -0.0000002953 0.000091143 0.000016712 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -78.3053831658 -0.0000572331 0.000546166 0.000564130 11 10 0 -78.3053835172 -0.0000003514 0.000120278 0.000069978 12 11 0 -78.3053835253 -0.0000000081 0.000067108 0.000053655 13 12 0 -78.3053835329 -0.0000000076 0.000014572 0.000025835 14 13 0 -78.3053835347 -0.0000000018 0.000010650 0.000009341 15 14 0 -78.3053835351 -0.0000000004 0.000010115 0.000008927 16 15 0 -78.3053835355 -0.0000000004 0.000023367 0.000006464 17 16 0 -78.3053835361 -0.0000000006 0.000017179 0.000002922 18 17 0 -78.3053835363 -0.0000000002 0.000002400 0.000000411 19 18 0 -78.3053835363 -0.0000000000 0.000000144 0.000000031 20 19 0 -78.3053835363 -0.0000000000 0.000000021 0.000000006 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.6 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3053835363 AFTER 20 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3494377104 TOTAL ELECTRON NUMBER = 15.9999782190 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.70 TOTAL CPU TIME = 358.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 373.9 SECONDS, CPU UTILIZATION IS 95.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 358.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 373.9 SECONDS, CPU UTILIZATION IS 95.98% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.00 TOTAL CPU TIME = 359.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 374.9 SECONDS, CPU UTILIZATION IS 95.99% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 359.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 374.9 SECONDS, CPU UTILIZATION IS 96.00% BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0843441346 -0.0655795889 -0.0161131216 C 6.0 -1.3831504164 0.0828929698 0.0301234242 H 1.0 -1.9402776366 -0.6030517684 0.6855792130 H 1.0 -2.0304724505 0.4900424999 -0.7005580424 H 1.0 0.6531761694 0.4885941239 0.6800182619 H 1.0 0.6020479687 -0.6541858563 -0.7191430451 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3080824 * 2.0556599 * 2.1364916 * 1.1557005 * 2 C 1.3080824 * 0.0000000 1.1002423 * 1.0576824 * 2.1756798 * 3 H 2.0556599 * 1.1002423 * 0.0000000 1.7675878 * 2.8138451 * 4 H 2.1364916 * 1.0576824 * 1.7675878 * 0.0000000 3.0179402 5 H 1.1557005 * 2.1756798 * 2.8138451 * 3.0179402 0.0000000 6 H 1.1453569 * 2.2462631 * 2.9050437 * 2.8704996 * 1.8072666 * 6 H 1 C 1.1453569 * 2 C 2.2462631 * 3 H 2.9050437 * 4 H 2.8704996 * 5 H 1.8072666 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 359.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 374.9 SECONDS, CPU UTILIZATION IS 95.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262720 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 360.0 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 375.0 SECONDS, CPU UTILIZATION IS 95.99% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29012 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 306869 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508181 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.220102 EV STATE NUMBER 2 ENERGY = 6.957773 EV STATE NUMBER 3 ENERGY = 7.533354 EV MAX ERROR = 3.592E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.518484 EV STATE NUMBER 2 ENERGY = 6.838031 EV STATE NUMBER 3 ENERGY = 7.280890 EV MAX ERROR = 7.637E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.509491 EV STATE NUMBER 2 ENERGY = 6.830200 EV STATE NUMBER 3 ENERGY = 7.219850 EV MAX ERROR = 4.075E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.509417 EV STATE NUMBER 2 ENERGY = 6.824846 EV STATE NUMBER 3 ENERGY = 7.164280 EV MAX ERROR = 3.178E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 16 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.509416 EV STATE NUMBER 2 ENERGY = 6.823760 EV STATE NUMBER 3 ENERGY = 7.150673 EV MAX ERROR = 2.862E-05 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 17 TO 18 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.509416 EV STATE NUMBER 2 ENERGY = 6.823715 EV STATE NUMBER 3 ENERGY = 7.149628 EV MAX ERROR = 2.354E-06 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 19 TO 19 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.509416 EV STATE NUMBER 2 ENERGY = 6.823714 EV STATE NUMBER 3 ENERGY = 7.149567 EV MAX ERROR = 4.650E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 19 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9998611 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = -0.034812 EV OSCILLATOR STRENGTH = -0.000278 LAMBDA DIAGNOSTIC = 0.824 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.041865 0.000000 6 9 0.098501 0.000000 8 9 -0.985821 0.000000 4 11 0.031392 0.000000 7 12 -0.031757 0.000000 8 12 0.033123 0.000000 6 13 0.043302 0.000000 5 14 0.034297 0.000000 STATE # 2 ENERGY = 6.279487 EV OSCILLATOR STRENGTH = 0.041122 LAMBDA DIAGNOSTIC = 0.575 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.036690 0.000000 4 9 -0.055376 0.000000 5 9 -0.104701 0.000000 6 9 0.100303 0.000000 7 9 -0.086662 0.000000 8 10 0.979283 0.000000 8 11 0.048330 0.000000 8 12 -0.037332 0.000000 STATE # 3 ENERGY = 6.605340 EV OSCILLATOR STRENGTH = 0.004591 LAMBDA DIAGNOSTIC = 0.700 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 0.039537 0.000000 6 9 -0.457457 0.000000 7 9 0.823504 0.000000 8 10 0.124369 0.000000 8 11 0.203815 0.000000 8 12 0.181866 0.000000 7 13 0.051976 0.000000 8 13 0.104660 0.000000 7 16 0.039648 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3053835363 0.000 1 A -78.3066628420 -0.035 0.5368 -0.1902 -0.0390 -0.0003 2 A -78.0746166409 6.279 0.0311 0.3535 0.3760 0.0411 3 A -78.0626417544 6.605 0.1475 0.0312 0.0751 0.0046 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.314 -0.0675 -0.2801 -0.2982 0.4146 0.0266 1 -> 3 6.640 1.2098 -0.1861 0.0202 1.2242 0.2438 2 -> 3 0.326 0.5521 -0.1961 -0.2682 0.6444 0.0033 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3066628420 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 3.91 TOTAL CPU TIME = 363.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 378.9 SECONDS, CPU UTILIZATION IS 96.02% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 2.745E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 2.094E-02 ITER# 2 ERROR = 1.272E-02 ITER# 3 ERROR = 2.788E-03 ITER# 4 ERROR = 3.452E-04 ITER# 5 ERROR = 3.367E-05 ITER# 6 ERROR = 1.148E-06 ITER# 7 ERROR = 2.640E-08 ITER# 8 ERROR = 1.414E-09 ITER# 9 ERROR = 5.683E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 400980 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.11 TOTAL CPU TIME = 368.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 383.2 SECONDS, CPU UTILIZATION IS 96.03% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 368.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 383.2 SECONDS, CPU UTILIZATION IS 96.03% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095171 WORDS. STEP CPU TIME = 6.08 TOTAL CPU TIME = 374.1 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 389.3 SECONDS, CPU UTILIZATION IS 96.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 374.2 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 389.4 SECONDS, CPU UTILIZATION IS 96.08% ENERGY GAP= -0.0012793057 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.148960533 -0.013286399 -0.005341942 2 C 0.095341287 0.021575660 -0.025954809 3 H 0.002103935 0.044521013 0.044137675 4 H 0.011592592 -0.061216095 -0.016896055 5 H 0.014481426 -0.033978147 0.052536164 6 H 0.025441292 0.042383968 -0.048481033 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.030597945 -0.014752091 0.001400394 2 C 0.001459855 -0.034608250 -0.026919797 3 H -0.019766307 -0.011533181 -0.010736999 4 H 0.002311155 0.036483203 0.035024386 5 H -0.006041753 0.033391502 -0.022413656 6 H -0.008560894 -0.008981183 0.023645672 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.179558478 -0.001465692 0.006742335 2 C -0.093881432 -0.056183910 -0.000964988 3 H -0.021870242 -0.056054194 -0.054874674 4 H -0.009281438 0.097699298 0.051920441 5 H -0.020523180 0.067369650 -0.074949820 6 H -0.034002186 -0.051365151 0.072126705 ESTIMATED Y E_X E_Y E_Z 1 C 0.382717276 0.245316622 -0.001316472 2 C -0.333615454 -0.293680154 0.308992715 3 H 0.031245389 0.305669650 0.110832608 4 H -0.046174011 -0.157627982 -0.359744257 5 H 0.005083053 -0.331038357 0.143674413 6 H -0.039256253 0.231360221 -0.202439008 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.384825809 0.246668163 -0.001323724 2 C -0.335453466 -0.295298148 0.310695072 3 H 0.031417532 0.307353699 0.111443226 4 H -0.046428401 -0.158496413 -0.361726223 5 H 0.005111057 -0.332862172 0.144465969 6 H -0.039472531 0.232634871 -0.203554320 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.059181294 -0.014019245 -0.001970774 2 C 0.048400571 -0.006516295 -0.026437303 3 H -0.008831186 0.016493916 0.016700338 4 H 0.006951873 -0.012366446 0.009064165 5 H 0.004219836 -0.000293322 0.015061254 6 H 0.008440199 0.016701392 -0.012417680 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001596664 0.000013033 -0.000059954 2 C 0.000834810 0.000499597 0.000008581 3 H 0.000194474 0.000498443 0.000487955 4 H 0.000082532 -0.000868759 -0.000461685 5 H 0.000182496 -0.000599062 0.000666467 6 H 0.000302353 0.000456748 -0.000641363 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.001116704 -0.005657642 -0.000348382 2 C 0.013293452 -0.030870312 -0.015687156 3 H -0.013134424 0.013487355 0.007056587 4 H 0.003011915 0.006215233 0.009124211 5 H -0.000680347 0.004612409 0.001615456 6 H -0.001373892 0.012212957 -0.001760716 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.002713369 -0.005644608 -0.000408336 2 C 0.014128262 -0.030370715 -0.015678575 3 H -0.012939950 0.013985799 0.007544542 4 H 0.003094447 0.005346474 0.008662525 5 H -0.000497851 0.004013347 0.002281922 6 H -0.001071539 0.012669704 -0.002402078 NSERCH= 12 ENERGY= -78.3066628 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0027134 -0.0056446 -0.0004083 2 C 6.0 0.0141283 -0.0303707 -0.0156786 3 H 1.0 -0.0129399 0.0139858 0.0075445 4 H 1.0 0.0030944 0.0053465 0.0086625 5 H 1.0 -0.0004979 0.0040133 0.0022819 6 H 1.0 -0.0010715 0.0126697 -0.0024021 MAXIMUM GRADIENT = 0.0303707 RMS GRADIENT = 0.0108765 NSERCH: 12 E= -78.3066628420 GRAD. MAX= 0.0303707 R.M.S.= 0.0108765 HESSIAN UPDATED USING THE BFGS FORMULA WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.089886 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: -0.129947 0.173375 -0.004772 -0.229508 -0.355392 -0.559179 0.036654 0.052790 0.406065 -0.114195 0.291680 0.088528 0.048868 -0.059739 0.126450 0.388127 -0.102714 -0.057091 ACTUAL ENERGY CHANGE WAS -0.0040819986 PREDICTED ENERGY CHANGE WAS -0.0032919053 RATIO= 1.240 TRIM/QA LAMBDA FOR NON-TS MODES = -0.33901836 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0826945163 -0.0564089971 -0.0165038395 C 6.0 -1.3975618297 0.1290591315 0.0630929011 H 1.0 -1.9196475709 -0.6270989221 0.6680901667 H 1.0 -2.0367314941 0.4808852395 -0.7171050761 H 1.0 0.6556367267 0.4837997114 0.6766377236 H 1.0 0.5979781843 -0.6715237834 -0.7143051858 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3302669 * 2.0417523 * 2.1442453 * 1.1477821 * 2 C 1.3302669 * 0.0000000 1.1001683 * 1.0681893 * 2.1720733 * 3 H 2.0417523 * 1.1001683 * 0.0000000 1.7776680 * 2.8046850 * 4 H 2.1442453 * 1.0681893 * 1.7776680 * 0.0000000 3.0317279 5 H 1.1477821 * 2.1720733 * 2.8046850 * 3.0317279 0.0000000 6 H 1.1526527 * 2.2863641 * 2.8725302 * 2.8757172 * 1.8090934 * 6 H 1 C 1.1526527 * 2 C 2.2863641 * 3 H 2.8725302 * 4 H 2.8757172 * 5 H 1.8090934 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 374.2 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 389.4 SECONDS, CPU UTILIZATION IS 96.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262733 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 374.2 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 389.5 SECONDS, CPU UTILIZATION IS 96.08% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3096792513 -78.3096792513 0.014226966 0.019524668 2 1 0 -78.3114168079 -0.0017375567 0.007694160 0.002966168 3 2 0 -78.3115705606 -0.0001537526 0.002659699 0.003250109 4 3 0 -78.3116201257 -0.0000495651 0.003450054 0.001476215 5 4 0 -78.3116554695 -0.0000353438 0.000751540 0.001980937 6 5 0 -78.3116646554 -0.0000091860 0.005146433 0.001689479 7 6 0 -78.3117023766 -0.0000377211 0.005466498 0.001024353 8 7 0 -78.3117202225 -0.0000178460 0.001512525 0.000181458 9 8 0 -78.3117211951 -0.0000009726 0.000229040 0.000029948 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 0 -78.3118011590 -0.0000799638 0.000477953 0.000530410 11 10 0 -78.3118016321 -0.0000004731 0.000118021 0.000091470 12 11 0 -78.3118016504 -0.0000000183 0.000096563 0.000063107 13 12 0 -78.3118016673 -0.0000000169 0.000017475 0.000043391 14 13 0 -78.3118016725 -0.0000000052 0.000040072 0.000027136 15 14 0 -78.3118016781 -0.0000000056 0.000061189 0.000026445 16 15 0 -78.3118016856 -0.0000000074 0.000117820 0.000016755 17 16 0 -78.3118016922 -0.0000000066 0.000013966 0.000001909 18 17 0 -78.3118016924 -0.0000000001 0.000001366 0.000000334 19 18 0 -78.3118016924 -0.0000000000 0.000000114 0.000000044 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.9 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3118016924 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3419116104 TOTAL ELECTRON NUMBER = 15.9999549110 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 6.99 TOTAL CPU TIME = 381.2 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 396.7 SECONDS, CPU UTILIZATION IS 96.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 381.2 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 396.7 SECONDS, CPU UTILIZATION IS 96.09% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.17 TOTAL CPU TIME = 382.4 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 398.7 SECONDS, CPU UTILIZATION IS 95.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 382.4 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 398.8 SECONDS, CPU UTILIZATION IS 95.89% BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0826945163 -0.0564089971 -0.0165038395 C 6.0 -1.3975618297 0.1290591315 0.0630929011 H 1.0 -1.9196475709 -0.6270989221 0.6680901667 H 1.0 -2.0367314941 0.4808852395 -0.7171050761 H 1.0 0.6556367267 0.4837997114 0.6766377236 H 1.0 0.5979781843 -0.6715237834 -0.7143051858 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3302669 * 2.0417523 * 2.1442453 * 1.1477821 * 2 C 1.3302669 * 0.0000000 1.1001683 * 1.0681893 * 2.1720733 * 3 H 2.0417523 * 1.1001683 * 0.0000000 1.7776680 * 2.8046850 * 4 H 2.1442453 * 1.0681893 * 1.7776680 * 0.0000000 3.0317279 5 H 1.1477821 * 2.1720733 * 2.8046850 * 3.0317279 0.0000000 6 H 1.1526527 * 2.2863641 * 2.8725302 * 2.8757172 * 1.8090934 * 6 H 1 C 1.1526527 * 2 C 2.2863641 * 3 H 2.8725302 * 4 H 2.8757172 * 5 H 1.8090934 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 382.4 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 398.9 SECONDS, CPU UTILIZATION IS 95.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262733 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 382.5 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 398.9 SECONDS, CPU UTILIZATION IS 95.88% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29021 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 306950 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508262 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 1.029316 EV STATE NUMBER 2 ENERGY = 6.914087 EV STATE NUMBER 3 ENERGY = 7.543564 EV MAX ERROR = 2.836E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.474706 EV STATE NUMBER 2 ENERGY = 6.809413 EV STATE NUMBER 3 ENERGY = 7.397520 EV MAX ERROR = 2.854E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.466221 EV STATE NUMBER 2 ENERGY = 6.803349 EV STATE NUMBER 3 ENERGY = 7.370302 EV MAX ERROR = 3.368E-04 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.466010 EV STATE NUMBER 2 ENERGY = 6.800962 EV STATE NUMBER 3 ENERGY = 7.327165 EV MAX ERROR = 1.892E-04 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 17 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.465997 EV STATE NUMBER 2 ENERGY = 6.800170 EV STATE NUMBER 3 ENERGY = 7.149723 EV MAX ERROR = 5.977E-03 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 18 TO 19 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.465997 EV STATE NUMBER 2 ENERGY = 6.799736 EV STATE NUMBER 3 ENERGY = 6.995023 EV MAX ERROR = 1.099E-04 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 20 TO 21 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.465997 EV STATE NUMBER 2 ENERGY = 6.799724 EV STATE NUMBER 3 ENERGY = 6.992628 EV MAX ERROR = 1.485E-06 / 1.000E-07 ITERATION # 8 CURRENT VECTORS 22 TO 22 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.465997 EV STATE NUMBER 2 ENERGY = 6.799723 EV STATE NUMBER 3 ENERGY = 6.992599 EV MAX ERROR = 2.116E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 22 / 150 NUMBER OF ITERATIONS / MAX = 8 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9991210 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = -0.078231 EV OSCILLATOR STRENGTH = -0.000692 LAMBDA DIAGNOSTIC = 0.788 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.046265 0.000000 6 9 -0.059717 0.000000 7 9 -0.077272 0.000000 8 9 0.985589 0.000000 8 11 0.031182 0.000000 8 12 0.037871 0.000000 7 13 -0.031872 0.000000 5 14 -0.035581 0.000000 STATE # 2 ENERGY = 6.255496 EV OSCILLATOR STRENGTH = 0.045865 LAMBDA DIAGNOSTIC = 0.544 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.034306 0.000000 4 9 -0.056994 0.000000 5 9 -0.089156 0.000000 6 9 0.096075 0.000000 7 9 -0.037976 0.000000 8 10 -0.984787 0.000000 8 11 -0.033038 0.000000 8 12 0.047098 0.000000 STATE # 3 ENERGY = 6.448371 EV OSCILLATOR STRENGTH = 0.002960 LAMBDA DIAGNOSTIC = 0.657 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 -0.031431 0.000000 4 9 -0.042555 0.000000 5 9 -0.040680 0.000000 6 9 0.925515 0.000000 7 9 -0.193445 0.000000 8 10 0.103887 0.000000 8 11 0.235723 0.000000 8 12 0.127476 0.000000 8 13 -0.102927 0.000000 6 16 0.048165 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3118016924 0.000 1 A -78.3146766129 -0.078 -0.5522 0.2262 0.0705 -0.0007 2 A -78.0819164433 6.255 -0.0117 0.3683 0.4043 0.0459 3 A -78.0748284010 6.448 -0.1217 -0.0573 -0.0253 0.0030 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.334 -0.0059 0.2904 0.2513 0.3841 0.0229 1 -> 3 6.527 0.9993 -0.2228 0.0676 1.0261 0.1683 2 -> 3 0.193 -0.4162 0.2114 0.2718 0.5401 0.0014 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3146766129 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 4.45 TOTAL CPU TIME = 386.9 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 403.6 SECONDS, CPU UTILIZATION IS 95.87% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 5.341E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 3.721E-02 ITER# 2 ERROR = 3.277E-02 ITER# 3 ERROR = 6.008E-03 ITER# 4 ERROR = 5.645E-04 ITER# 5 ERROR = 7.043E-05 ITER# 6 ERROR = 2.936E-06 ITER# 7 ERROR = 9.595E-08 ITER# 8 ERROR = 4.236E-09 ITER# 9 ERROR = 2.882E-10 ITER#10 ERROR = 1.496E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401070 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.23 TOTAL CPU TIME = 391.2 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 407.8 SECONDS, CPU UTILIZATION IS 95.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 391.2 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 407.8 SECONDS, CPU UTILIZATION IS 95.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095259 WORDS. STEP CPU TIME = 6.18 TOTAL CPU TIME = 397.3 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 414.2 SECONDS, CPU UTILIZATION IS 95.93% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 397.4 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 414.3 SECONDS, CPU UTILIZATION IS 95.94% ENERGY GAP= -0.0028749205 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.118889605 -0.013816756 -0.005094920 2 C 0.068494765 0.018715091 -0.022700853 3 H 0.001547000 0.038271572 0.043027171 4 H 0.008637496 -0.049773832 -0.017196818 5 H 0.011590395 -0.029931104 0.048068997 6 H 0.028619949 0.036535029 -0.046103576 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.147114366 -0.002681103 0.003278191 2 C -0.060289064 -0.111594228 -0.032785115 3 H -0.034070493 -0.023615287 -0.036457627 4 H -0.010743068 0.104812305 0.061725303 5 H -0.014282909 0.069552573 -0.060677306 6 H -0.027728832 -0.036474259 0.064916554 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.266003971 0.011135654 0.008373111 2 C -0.128783828 -0.130309319 -0.010084262 3 H -0.035617493 -0.061886859 -0.079484798 4 H -0.019380563 0.154586137 0.078922121 5 H -0.025873304 0.099483676 -0.108746302 6 H -0.056348781 -0.073009289 0.111020130 ESTIMATED Y E_X E_Y E_Z 1 C -0.358353178 -0.244750769 0.002183044 2 C 0.320465813 0.285521249 -0.308166205 3 H -0.033973275 -0.311966934 -0.117577315 4 H 0.044833387 0.169758510 0.365341309 5 H -0.007717526 0.338718697 -0.152910295 6 H 0.034744780 -0.237280752 0.211129461 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.361186504 -0.246685895 0.002200305 2 C 0.322999581 0.287778727 -0.310602727 3 H -0.034241886 -0.314433506 -0.118506942 4 H 0.045187863 0.171100708 0.368229886 5 H -0.007778545 0.341396782 -0.154119283 6 H 0.035019490 -0.239156816 0.212798760 OVERLAP BETWEEN NORMALIZED X AND Y= -0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.014112381 -0.008248930 -0.000908365 2 C 0.004102850 -0.046439569 -0.027742984 3 H -0.016261746 0.007328142 0.003284772 4 H -0.001052786 0.027519237 0.022264242 5 H -0.001346257 0.019810734 -0.006304155 6 H 0.000445558 0.000030385 0.009406489 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.003511083 -0.000146984 -0.000110520 2 C 0.001699864 0.001720000 0.000133106 3 H 0.000470128 0.000816867 0.001049149 4 H 0.000255811 -0.002040438 -0.001041722 5 H 0.000341511 -0.001313121 0.001435382 6 H 0.000743768 0.000963676 -0.001465395 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.007554631 -0.005915962 -0.001780247 2 C 0.012520120 -0.037376259 -0.022384124 3 H -0.012204792 0.017944278 0.012927302 4 H 0.000261774 0.009596745 0.009184174 5 H 0.001361605 0.005040658 0.006776032 6 H 0.005615925 0.010710539 -0.004723136 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.011065714 -0.006062945 -0.001890767 2 C 0.014219984 -0.035656259 -0.022251018 3 H -0.011734664 0.018761146 0.013976450 4 H 0.000517585 0.007556307 0.008142452 5 H 0.001703116 0.003727537 0.008211414 6 H 0.006359693 0.011674215 -0.006188531 NSERCH= 13 ENERGY= -78.3146766 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0110657 -0.0060629 -0.0018908 2 C 6.0 0.0142200 -0.0356563 -0.0222510 3 H 1.0 -0.0117347 0.0187611 0.0139765 4 H 1.0 0.0005176 0.0075563 0.0081425 5 H 1.0 0.0017031 0.0037275 0.0082114 6 H 1.0 0.0063597 0.0116742 -0.0061885 MAXIMUM GRADIENT = 0.0356563 RMS GRADIENT = 0.0134152 NSERCH: 13 E= -78.3146766129 GRAD. MAX= 0.0356563 R.M.S.= 0.0134152 HESSIAN UPDATED USING THE BFGS FORMULA WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.046860 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.156798 -0.201879 0.083749 0.236825 0.240608 0.467240 -0.184759 0.017415 -0.395129 0.230157 -0.329061 0.009864 -0.050409 0.076809 -0.208932 -0.388612 0.196108 0.043208 ACTUAL ENERGY CHANGE WAS -0.0080137709 PREDICTED ENERGY CHANGE WAS -0.0065844763 RATIO= 1.217 TRIM/QA LAMBDA FOR NON-TS MODES = -0.27798036 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0733821929 -0.0392581401 -0.0114894720 C 6.0 -1.4101454235 0.1865753954 0.1155633514 H 1.0 -1.9018760194 -0.6620758116 0.6339960281 H 1.0 -2.0380478472 0.4649642421 -0.7378004413 H 1.0 0.6630465500 0.4826100254 0.6653782124 H 1.0 0.5773844330 -0.6941033313 -0.7057409885 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3616457 * 2.0366500 * 2.1544556 * 1.1281948 * 2 C 1.3616457 * 0.0000000 1.1094054 * 1.0954413 * 2.1651923 * 3 H 2.0366500 * 1.1094054 * 0.0000000 1.7806144 * 2.8089354 * 4 H 2.1544556 * 1.0954413 * 1.7806144 * 0.0000000 3.0438680 5 H 1.1281948 * 2.1651923 * 2.8089354 * 3.0438680 0.0000000 6 H 1.1551210 * 2.3238784 * 2.8182714 * 2.8609354 * 1.8088560 * 6 H 1 C 1.1551210 * 2 C 2.3238784 * 3 H 2.8182714 * 4 H 2.8609354 * 5 H 1.8088560 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 397.4 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 414.3 SECONDS, CPU UTILIZATION IS 95.93% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262706 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 397.5 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 414.3 SECONDS, CPU UTILIZATION IS 95.93% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3180347582 -78.3180347582 0.019749305 0.018447547 2 1 0 -78.3212514722 -0.0032167140 0.015994607 0.005682325 3 2 0 -78.3213655477 -0.0001140755 0.006668180 0.011389893 4 3 0 -78.3216770049 -0.0003114571 0.003371563 0.002058702 5 4 0 -78.3217233622 -0.0000463573 0.003084955 0.002769409 6 5 0 -78.3217776628 -0.0000543006 0.004694042 0.002077578 7 6 0 -78.3218290642 -0.0000514013 0.006679663 0.001202581 8 7 0 -78.3218615132 -0.0000324491 0.002303474 0.000213616 9 8 0 -78.3218642882 -0.0000027750 0.000723398 0.000048347 10 9 0 -78.3218644634 -0.0000001752 0.000054049 0.000007154 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 11 10 0 -78.3220615681 -0.0001971046 0.000393695 0.000566896 12 11 0 -78.3220623015 -0.0000007334 0.000111614 0.000085951 13 12 0 -78.3220623456 -0.0000000442 0.000113434 0.000051445 14 13 0 -78.3220623752 -0.0000000296 0.000019629 0.000057098 15 14 0 -78.3220623846 -0.0000000094 0.000086700 0.000041273 16 15 0 -78.3220624114 -0.0000000268 0.000179130 0.000046099 17 16 0 -78.3220624547 -0.0000000433 0.000280834 0.000026377 18 17 0 -78.3220624833 -0.0000000286 0.000017424 0.000001985 19 18 0 -78.3220624835 -0.0000000002 0.000003532 0.000000418 20 19 0 -78.3220624836 -0.0000000000 0.000000328 0.000000056 21 20 0 -78.3220624836 0.0000000000 0.000000044 0.000000007 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 8.4 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS -78.3220624836 AFTER 21 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3312298134 TOTAL ELECTRON NUMBER = 15.9998969769 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 8.49 TOTAL CPU TIME = 406.0 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 423.0 SECONDS, CPU UTILIZATION IS 95.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 406.0 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 423.0 SECONDS, CPU UTILIZATION IS 95.98% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE DFT GRADIENT= 232095 WORDS. STEP CPU TIME = 1.54 TOTAL CPU TIME = 407.5 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 424.6 SECONDS, CPU UTILIZATION IS 95.98% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 407.6 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 424.8 SECONDS, CPU UTILIZATION IS 95.95% BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0733821929 -0.0392581401 -0.0114894720 C 6.0 -1.4101454235 0.1865753954 0.1155633514 H 1.0 -1.9018760194 -0.6620758116 0.6339960281 H 1.0 -2.0380478472 0.4649642421 -0.7378004413 H 1.0 0.6630465500 0.4826100254 0.6653782124 H 1.0 0.5773844330 -0.6941033313 -0.7057409885 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3616457 * 2.0366500 * 2.1544556 * 1.1281948 * 2 C 1.3616457 * 0.0000000 1.1094054 * 1.0954413 * 2.1651923 * 3 H 2.0366500 * 1.1094054 * 0.0000000 1.7806144 * 2.8089354 * 4 H 2.1544556 * 1.0954413 * 1.7806144 * 0.0000000 3.0438680 5 H 1.1281948 * 2.1651923 * 2.8089354 * 3.0438680 0.0000000 6 H 1.1551210 * 2.3238784 * 2.8182714 * 2.8609354 * 1.8088560 * 6 H 1 C 1.1551210 * 2 C 2.3238784 * 3 H 2.8182714 * 4 H 2.8609354 * 5 H 1.8088560 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 407.6 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 424.8 SECONDS, CPU UTILIZATION IS 95.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262706 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 407.7 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 424.9 SECONDS, CPU UTILIZATION IS 95.95% ----------------------------------------------------------------------- TDDFT CALCULATION FOR SCFTYP=RHF CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29036 NRAD = 48 NLEB = 110 GAS PHASE COMPUTATION FOR AN EULER-MACLAURIN QUADRATURE USING 48 RADIAL POINTS: SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.1612777588 OF TYPE -S- ON ATOM NUMBER 3 HAS RADIAL NORMALIZATION= 1.000000 LARGEST GAUSSIAN PRIMITIVE EXPONENT= 3047.5248800000 OF TYPE -S- ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 196155 MEM2 = 5156 MEMGRID= 307085 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 508397 WORDS. DIAGONAL SHIFT PARAMETER: EDSHFT/A.U.= 0.020 INITIAL VECTORS / MXVEC 5 / 150 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 0.871609 EV STATE NUMBER 2 ENERGY = 6.930852 EV STATE NUMBER 3 ENERGY = 7.095310 EV MAX ERROR = 2.295E-02 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 8 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.414627 EV STATE NUMBER 2 ENERGY = 6.802013 EV STATE NUMBER 3 ENERGY = 6.870251 EV MAX ERROR = 3.771E-04 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 9 TO 11 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.406770 EV STATE NUMBER 2 ENERGY = 6.789689 EV STATE NUMBER 3 ENERGY = 6.855751 EV MAX ERROR = 2.984E-05 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 12 TO 14 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.406587 EV STATE NUMBER 2 ENERGY = 6.787956 EV STATE NUMBER 3 ENERGY = 6.853573 EV MAX ERROR = 9.617E-06 / 1.000E-07 ITERATION # 5 CURRENT VECTORS 15 TO 17 ( 3 VECTORS) STATE NUMBER 1 ENERGY = 0.406579 EV STATE NUMBER 2 ENERGY = 6.787812 EV STATE NUMBER 3 ENERGY = 6.853055 EV MAX ERROR = 2.304E-06 / 1.000E-07 ITERATION # 6 CURRENT VECTORS 18 TO 19 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 0.406579 EV STATE NUMBER 2 ENERGY = 6.787804 EV STATE NUMBER 3 ENERGY = 6.852943 EV MAX ERROR = 5.124E-07 / 1.000E-07 ITERATION # 7 CURRENT VECTORS 20 TO 20 ( 1 VECTORS) STATE NUMBER 1 ENERGY = 0.406579 EV STATE NUMBER 2 ENERGY = 6.787803 EV STATE NUMBER 3 ENERGY = 6.852929 EV MAX ERROR = 4.881E-08 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 20 / 150 NUMBER OF ITERATIONS / MAX = 7 / 100 NUMBER OF SINGLE EXCITATIONS = 240 NUMBER OF ATOMIC ORBITALS = 38 NUMBER OF ELECTRONS = 15.9981696 DIAGONAL SHIFT PARAMETER HAS BEEN SUBTRACTED. TRUE EXCITATION ENERGIES ARE PRINTED BELOW. ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = -0.137649 EV OSCILLATOR STRENGTH = -0.001253 LAMBDA DIAGNOSTIC = 0.725 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.044151 0.000000 7 9 0.095581 0.000000 8 9 0.986155 0.000000 8 11 0.039161 0.000000 8 12 0.038190 0.000000 7 13 0.039306 0.000000 5 14 -0.031887 0.000000 STATE # 2 ENERGY = 6.243575 EV OSCILLATOR STRENGTH = 0.009306 LAMBDA DIAGNOSTIC = 0.626 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 3 9 0.050132 0.000000 4 9 0.068245 0.000000 5 9 0.037693 0.000000 6 9 0.844520 0.000000 7 9 -0.215719 0.000000 8 10 0.404811 0.000000 8 11 0.215988 0.000000 8 13 -0.111128 0.000000 8 14 0.035694 0.000000 6 16 0.044056 0.000000 STATE # 3 ENERGY = 6.308701 EV OSCILLATOR STRENGTH = 0.044514 LAMBDA DIAGNOSTIC = 0.538 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 4 9 0.083418 0.000000 5 9 -0.034007 0.000000 6 9 0.421946 0.000000 7 9 0.061228 0.000000 8 10 -0.892310 0.000000 8 12 0.078168 0.000000 8 13 -0.048692 0.000000 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A -78.3220624836 0.000 1 A -78.3271209786 -0.138 0.5440 -0.2524 -0.1095 -0.0013 2 A -78.0926152995 6.244 0.0721 0.2180 0.0902 0.0093 3 A -78.0902219640 6.309 0.1020 -0.3270 -0.4131 0.0445 TRANSITION EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR EV X Y Z DIP STRENGTH 1 -> 2 6.381 0.5843 -0.3070 0.0493 0.6618 0.0685 1 -> 3 6.446 0.1957 0.2057 0.2011 0.3480 0.0191 2 -> 3 0.065 -1.2156 0.2540 0.2631 1.2694 0.0026 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3271209786 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 7.52 TOTAL CPU TIME = 415.2 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 432.4 SECONDS, CPU UTILIZATION IS 96.02% ----------------------------------------------------------------------- TD-DFT ENERGY GRADIENT CALCULATION CODED BY MAHITO CHIBA (AIST, JAPAN) ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 9.618E-02, MUST CONVERGE TO 1.000E-10 ITER# 1 ERROR = 5.738E-02 ITER# 2 ERROR = 1.091E-01 ITER# 3 ERROR = 1.519E-02 ITER# 4 ERROR = 9.564E-04 ITER# 5 ERROR = 1.180E-04 ITER# 6 ERROR = 9.818E-06 ITER# 7 ERROR = 4.073E-07 ITER# 8 ERROR = 1.860E-08 ITER# 9 ERROR = 1.272E-09 ITER#10 ERROR = 6.210E-11 ------------------------- Z-VECTOR CONVERGED ------------------------- MAXIMUM MEMORY DURING TDDFT RESPONSES= 401220 WORDS. ..... DONE WITH TD-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 8.40 TOTAL CPU TIME = 423.6 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 441.1 SECONDS, CPU UTILIZATION IS 96.03% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 423.6 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 441.1 SECONDS, CPU UTILIZATION IS 96.03% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE TD-DFT GRADIENT= 2095798 WORDS. STEP CPU TIME = 11.70 TOTAL CPU TIME = 435.3 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 453.2 SECONDS, CPU UTILIZATION IS 96.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 435.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 453.4 SECONDS, CPU UTILIZATION IS 96.05% ENERGY GAP= -0.0050584951 GRADIENT FOR STATE IXROOT/IXSTAT= 0 0 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.075220542 -0.010232482 -0.003238271 2 C 0.043147008 0.014355562 -0.011868080 3 H -0.003086575 0.027074570 0.041093371 4 H 0.000111598 -0.033474771 -0.023253505 5 H 0.006471292 -0.025294065 0.038717989 6 H 0.028577219 0.027571186 -0.041451504 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.345789928 0.044751080 0.014747329 2 C -0.150764140 -0.280457855 -0.056148082 3 H -0.055896904 -0.044500198 -0.092192026 4 H -0.046320826 0.243660269 0.116433362 5 H -0.020938040 0.142423817 -0.139059478 6 H -0.071870019 -0.105877113 0.156218895 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.421010470 0.054983562 0.017985600 2 C -0.193911148 -0.294813418 -0.044280002 3 H -0.052810329 -0.071574768 -0.133285397 4 H -0.046432424 0.277135041 0.139686867 5 H -0.027409332 0.167717881 -0.177777467 6 H -0.100447237 -0.133448298 0.197670398 ESTIMATED Y E_X E_Y E_Z 1 C 0.351755700 0.243969048 -0.002361092 2 C -0.316948301 -0.282047314 0.307708345 3 H 0.034676333 0.312631971 0.119054382 4 H -0.044311507 -0.172760815 -0.366260916 5 H 0.008265563 -0.340145905 0.154948626 6 H -0.033437789 0.238353016 -0.213089345 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.355302292 0.246428876 -0.002384898 2 C -0.320143945 -0.284891068 0.310810827 3 H 0.035025958 0.315784096 0.120254753 4 H -0.044758279 -0.174502683 -0.369953757 5 H 0.008348901 -0.343575440 0.156510902 6 H -0.033774927 0.240756220 -0.215237827 OVERLAP BETWEEN NORMALIZED X AND Y= 0.0000000000 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.135284693 0.017259299 0.005754529 2 C -0.053808566 -0.133051147 -0.034008081 3 H -0.029491740 -0.008712814 -0.025549327 4 H -0.023104614 0.105092749 0.046589928 5 H -0.007233374 0.058564876 -0.050170744 6 H -0.021646400 -0.039152964 0.057383695 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.005698528 -0.000744222 -0.000243442 2 C 0.002624657 0.003990406 0.000599346 3 H 0.000714807 0.000968790 0.001804066 4 H 0.000628480 -0.003751123 -0.001890712 5 H 0.000370995 -0.002270122 0.002406282 6 H 0.001359590 0.001806271 -0.002675540 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.009524086 -0.002930702 -0.000319488 2 C 0.013888171 -0.031417907 -0.021002510 3 H -0.011835931 0.013501973 0.018807761 4 H -0.007098328 0.012380145 0.001661045 5 H 0.001993060 0.003977183 0.009018040 6 H 0.012577114 0.004489308 -0.008164848 PROJECTED GRADIENT:= F + P*G UNIT=HARTREE/BOHR MAY BE INAPPROPRIATE UNLESS F=0. UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.015222615 -0.003674924 -0.000562930 2 C 0.016512828 -0.027427501 -0.020403164 3 H -0.011121124 0.014470763 0.020611827 4 H -0.006469848 0.008629023 -0.000229667 5 H 0.002364055 0.001707061 0.011424322 6 H 0.013936703 0.006295579 -0.010840388 NSERCH= 14 ENERGY= -78.3271210 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0152226 -0.0036749 -0.0005629 2 C 6.0 0.0165128 -0.0274275 -0.0204032 3 H 1.0 -0.0111211 0.0144708 0.0206118 4 H 1.0 -0.0064698 0.0086290 -0.0002297 5 H 1.0 0.0023641 0.0017071 0.0114243 6 H 1.0 0.0139367 0.0062956 -0.0108404 MAXIMUM GRADIENT = 0.0274275 RMS GRADIENT = 0.0130202 NSERCH: 14 E= -78.3271209786 GRAD. MAX= 0.0274275 R.M.S.= 0.0130202 HESSIAN UPDATED USING THE BFGS FORMULA WARNING! HEREDITARY POSITIVE DEFINITENESS ENDANGERED LOCAL CURVATURE 1 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.181239 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: 0.138505 0.042023 0.024711 -0.268716 0.484274 0.335369 0.126405 -0.398270 0.089653 -0.159520 0.191785 -0.288691 -0.151373 -0.010293 -0.090695 0.314700 -0.309518 -0.070347 LOCAL CURVATURE 2 OF THE APPROXIMATE HESSIAN HAS EIGENVALUE= -0.060229 *** THIS MODE HAS AN INCORRECT CURVATURE *** THE COMPONENTS OF THIS MODE FOLLOWS: -0.201054 0.238166 0.017001 -0.216778 -0.226156 -0.485783 0.185525 0.026987 0.274990 -0.320018 0.229006 -0.002463 0.265123 -0.049291 0.298770 0.287202 -0.218711 -0.102515 ACTUAL ENERGY CHANGE WAS -0.0124443657 PREDICTED ENERGY CHANGE WAS -0.0110175025 RATIO= 1.130 TRIM/QA LAMBDA FOR NON-TS MODES = -0.29923022 TRIM/QA STEP HAS LENGTH = 0.282843 RADIUS OF STEP TAKEN= 0.28284 CURRENT TRUST RADIUS= 0.28284 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0423099003 -0.0314997536 -0.0080265779 C 6.0 -1.4377609176 0.2743895172 0.1877578724 H 1.0 -1.8807410123 -0.7188653461 0.6075984208 H 1.0 -2.0401864819 0.4611946533 -0.7693631209 H 1.0 0.6429761954 0.4771831796 0.6362175319 H 1.0 0.5750016167 -0.7236898704 -0.6942774363 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4419374 * 2.0570111 * 2.1940583 * 1.0693109 * 2 C 1.4419374 * 0.0000000 1.1657841 * 1.1462519 * 2.1381553 * 3 H 2.0570111 * 1.1657841 * 0.0000000 1.8204361 * 2.7929375 * 4 H 2.1940583 * 1.1462519 * 1.8204361 * 0.0000000 3.0290716 5 H 1.0693109 * 2.1381553 * 2.7929375 * 3.0290716 0.0000000 6 H 1.1537508 * 2.4135786 * 2.7794920 * 2.8720721 * 1.7935812 * 6 H 1 C 1.1537508 * 2 C 2.4135786 * 3 H 2.7794920 * 4 H 2.8720721 * 5 H 1.7935812 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 435.5 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 453.4 SECONDS, CPU UTILIZATION IS 96.05% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262724 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.04 TOTAL CPU TIME = 435.6 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 453.5 SECONDS, CPU UTILIZATION IS 96.05% -------------------------- R-BHHLYP SCF CALCULATION -------------------------- DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302 TO THE COARSE GRID NRAD0= 24, NLEB0= 110 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -78.3158745804 -78.3158745804 0.068114160 0.029125527 2 1 0 -78.3236811109 -0.0078065305 0.030529083 0.015521288 3 2 0 -78.3242079824 -0.0005268715 0.013301000 0.019355280 4 3 0 -78.3256426004 -0.0014346180 0.005117542 0.003162851 5 4 0 -78.3257722800 -0.0001296796 0.006355986 0.003846476 6 5 0 -78.3259279185 -0.0001556385 0.011032116 0.002520691 7 6 0 -78.3261005454 -0.0001726268 0.017125352 0.001385939 8 7 0 -78.3262664939 -0.0001659485 0.017397930 0.001113070 9 8 0 -78.3264250225 -0.0001585286 0.026068053 0.001618315 10 9 0 -78.3261862767 0.0002387457 0.043442316 0.001476926 11 10 0 -78.3251735189 0.0010127579 0.028571635 0.006394868 12 11 0 -78.3260024561 -0.0008289373 0.001175262 0.002412545 13 12 0 -78.3259834685 0.0000189876 0.000059868 0.002513134 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 14 13 0 -78.3263713673 -0.0003878988 0.004971252 0.002546676 15 14 0 -78.3264168573 -0.0000454899 0.001080543 0.003235303 16 15 0 -78.3264453539 -0.0000284966 0.004021508 0.001906674 17 16 0 -78.3264986999 -0.0000533460 0.010648221 0.001667503 18 17 0 -78.3266142122 -0.0001155123 0.019374848 0.001077264 19 18 0 -78.3267894734 -0.0001752612 0.011687205 0.001500686 20 19 0 -78.3269309128 -0.0001414394 0.018899915 0.002211268 21 20 0 -78.3267160349 0.0002148778 0.026922050 0.001457054 22 21 0 -78.3264336429 0.0002823921 0.013999366 0.002345831 23 22 0 -78.3266013689 -0.0001677260 0.001555136 0.001538370 24 23 0 -78.3265866650 0.0000147038 0.000979948 0.001574753 25 24 0 -78.3265964294 -0.0000097644 0.001121595 0.001537827 26 25 0 -78.3266072530 -0.0000108236 0.000680500 0.001502728 27 26 0 -78.3266007662 0.0000064869 0.001271835 0.001522157 28 27 0 -78.3265883573 0.0000124089 0.001223922 0.001563279 29 28 0 -78.3265768334 0.0000115238 0.008270180 0.001585210 30 29 0 -78.3266550651 -0.0000782317 0.001596088 0.001361268 SCF IS UNCONVERGED, TOO MANY ITERATIONS TIME TO FORM FOCK OPERATORS= 17.5 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-BHHLYP ENERGY IS 0.0000000000 AFTER 30 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3072631815 TOTAL ELECTRON NUMBER = 15.9998957433 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 17.65 TOTAL CPU TIME = 453.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 473.3 SECONDS, CPU UTILIZATION IS 95.76% ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT 16:50:17 11-MAR-2022 2098642 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.00 TOTAL CPU TIME = 453.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 473.3 SECONDS, CPU UTILIZATION IS 95.76% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. ddikick.x: Fatal error detected. The error is most likely to be in the application, so check for input errors, disk space, memory needs, application bugs, etc. ddikick.x will now clean up all processes, and exit... ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s).