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/88/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 06:20:47 12-MAR-2022 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL INPUT CARD> RUNTYP=CONICAL INPUT CARD> TDDFT=SPNFLP INPUT CARD> SCFTYP=ROHF INPUT CARD> DFTTYP=BHHLYP INPUT CARD> ICHARG=0 INPUT CARD> MULT=3 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)=1,3 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 -1.39387800 -0.02023400 0.05708300 INPUT CARD>H 1 -2.02405800 -0.69695200 0.61316000 INPUT CARD>H 1 -1.99290200 0.59587100 -0.65717700 INPUT CARD>H 1 0.70303700 0.57666600 0.58418500 INPUT CARD>H 1 0.52478100 -0.71663900 -0.63734400 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 -2.6340474803 -0.0382367156 0.1078712286 H 1.0 -3.8249150033 -1.3170483066 1.1587043866 H 1.0 -3.7660387004 1.1260329140 -1.2418844554 H 1.0 1.3285472892 1.0897407264 1.1039495761 H 1.0 0.9916922936 -1.3542513421 -1.2044055199 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3951931 * 2.2267730 * 2.1814221 * 1.0807760 * 2 C 1.3951931 * 0.0000000 1.0790254 * 1.1173999 * 2.2430289 * 3 H 2.2267730 * 1.0790254 * 0.0000000 1.8127653 * 3.0099816 4 H 2.1814221 * 1.1173999 * 1.8127653 * 0.0000000 2.9680693 * 5 H 1.0807760 * 2.2430289 * 3.0099816 2.9680693 * 0.0000000 6 H 1.0932401 * 2.1560290 * 2.8391421 * 2.8393315 * 1.7878887 * 6 H 1 C 1.0932401 * 2 C 2.1560290 * 3 H 2.8391421 * 4 H 2.8393315 * 5 H 1.7878887 * 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 = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 7 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 32.3646159064 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=ROHF RUNTYP=CONICAL EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=BHHLYP TDDFT =SPNFLP MULT = 3 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 = 3 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 87.08% ----------------------------- 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)= 1 IXROOT(2)= 3 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 -1.3938780000 -0.0202340000 0.0570830000 H 1.0 -2.0240580000 -0.6969520000 0.6131600000 H 1.0 -1.9929020000 0.5958710000 -0.6571770000 H 1.0 0.7030370000 0.5766660000 0.5841850000 H 1.0 0.5247810000 -0.7166390000 -0.6373440000 ******************** 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 87.82% ------------- 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. ALPHA SET(S). 9 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 19=A SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 7 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 ...... 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 88.81% ---------------------- 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 88.20% --------------------------- RO-BHHLYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 32.3646159064 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T 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) ROHF CANONICALIZATION PARAMETERS C-C O-O V-V ALPHA -0.5000 0.5000 1.5000 BETA 1.5000 0.5000 -0.5000 MEMORY REQUIRED FOR UHF/ROHF ITERS= 270142 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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -77.7547271394 -77.7547271394 0.130748523 0.419755784 2 1 -77.9456572681 -0.1909301288 0.040720244 0.028223067 3 2 -77.9501569417 -0.0044996735 0.009424762 0.017985819 4 3 -77.9505381182 -0.0003811766 0.003916788 0.002559155 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.4227782022 -0.4722400840 0.035136390 0.063269956 6 5 -78.4257774985 -0.0029992963 0.018101439 0.015409716 7 6 -78.4260723236 -0.0002948251 0.007739514 0.010936076 8 7 -78.4264127545 -0.0003404309 0.000163026 0.000112514 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 9 8 -78.4266422010 -0.0002294464 0.000441265 0.000877006 10 9 -78.4266429583 -0.0000007574 0.000096266 0.000083093 11 10 -78.4266429734 -0.0000000150 0.000053019 0.000069494 12 11 -78.4266429818 -0.0000000085 0.000010279 0.000012791 13 12 -78.4266429822 -0.0000000004 0.000001285 0.000000659 14 13 -78.4266429822 0.0000000000 0.000000481 0.000000519 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.1 SECONDS ( 0.4 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) THE CONVERGED ORBITALS WILL UNDERGO GUEST/SAUNDERS CANONICALIZATION FOR SPIN-FLIP TDDFT. FINAL RO-BHHLYP ENERGY IS -78.4266429822 AFTER 14 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3637346840 TOTAL ELECTRON NUMBER = 15.9999783356 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.5901 -10.5879 -0.8484 -0.6702 -0.4940 A A A A A 1 C 1 S 0.168066 0.979559 -0.157125 0.121388 0.010257 2 C 1 S 0.006668 0.040071 0.305855 -0.240098 -0.026962 3 C 1 X 0.000415 -0.000303 -0.092509 -0.169374 0.359761 4 C 1 Y -0.000014 -0.000103 -0.009890 0.004223 0.029546 5 C 1 Z -0.000008 0.000057 0.004223 -0.003146 0.074177 6 C 1 S 0.001129 -0.012376 0.242540 -0.245395 -0.002154 7 C 1 X -0.001759 0.000906 -0.004343 -0.059484 0.131271 8 C 1 Y -0.000001 0.000288 -0.004134 0.004367 0.015840 9 C 1 Z 0.000018 0.000029 0.001695 -0.000695 0.029863 10 C 1 XX -0.001519 -0.006019 0.013596 0.003336 -0.006924 11 C 1 YY -0.001242 -0.006574 -0.006340 -0.003250 0.008368 12 C 1 ZZ -0.001247 -0.006588 -0.007465 -0.001728 0.008088 13 C 1 XY 0.000015 0.000041 0.001083 -0.000641 0.007951 14 C 1 XZ 0.000019 0.000035 0.000014 -0.002430 0.002926 15 C 1 YZ 0.000074 0.000160 0.009863 -0.015180 0.008245 16 C 2 S 0.979511 -0.168438 -0.155322 -0.123446 0.007902 17 C 2 S 0.039910 -0.007067 0.302284 0.244125 -0.022102 18 C 2 X 0.000168 -0.000496 0.095420 -0.158367 -0.353729 19 C 2 Y -0.000098 0.000019 -0.005255 -0.018552 -0.140895 20 C 2 Z -0.000128 0.000029 -0.009900 -0.002977 0.141278 21 C 2 S -0.011302 0.005156 0.241695 0.250317 0.003276 22 C 2 X -0.000337 0.001910 0.005672 -0.056929 -0.127024 23 C 2 Y 0.000032 -0.000062 -0.002095 -0.007653 -0.059877 24 C 2 Z 0.000320 -0.000011 -0.004839 -0.003174 0.055356 25 C 2 XX -0.006175 0.000573 0.013391 -0.003698 -0.007884 26 C 2 YY -0.006581 0.001016 -0.006726 0.002872 0.010565 27 C 2 ZZ -0.006599 0.001019 -0.007061 0.002148 0.006224 28 C 2 XY 0.000077 -0.000018 0.001226 0.002883 0.010795 29 C 2 XZ -0.000045 0.000042 -0.000577 0.000216 -0.004262 30 C 2 YZ -0.000163 -0.000020 -0.009644 -0.015129 -0.008888 31 H 3 S -0.000310 -0.000068 0.083984 0.151758 0.215751 32 H 3 S 0.002154 -0.000121 0.016422 0.068644 0.171164 33 H 4 S -0.000196 -0.000087 0.082040 0.133366 0.002778 34 H 4 S 0.002203 0.000046 0.016957 0.060975 0.002121 35 H 5 S -0.000137 -0.000284 0.083627 -0.151877 0.163089 36 H 5 S 0.000706 0.002023 0.016788 -0.068670 0.126934 37 H 6 S -0.000176 -0.000167 0.087811 -0.137789 0.054576 38 H 6 S 0.000724 0.002176 0.017445 -0.062474 0.044806 6 7 8 9 10 -0.4804 -0.4719 -0.1249 -0.1184 0.1786 A A A A A 1 C 1 S -0.000510 -0.008722 -0.009062 -0.005459 0.100608 2 C 1 S 0.001250 0.022352 0.022547 0.010465 -0.114868 3 C 1 X 0.023425 -0.182080 -0.020704 0.001764 -0.056781 4 C 1 Y 0.318768 0.077379 0.319631 0.259880 -0.003408 5 C 1 Z 0.241801 0.189160 -0.285689 -0.323179 -0.019400 6 C 1 S 0.001076 0.012050 0.025743 0.037659 -1.449268 7 C 1 X 0.008925 -0.069344 -0.008747 0.000377 -0.241522 8 C 1 Y 0.136176 0.040312 0.284107 0.233047 0.005162 9 C 1 Z 0.109585 0.077471 -0.251419 -0.291026 -0.022902 10 C 1 XX 0.005157 0.005435 0.000961 -0.003461 0.016016 11 C 1 YY -0.004902 -0.006428 -0.001562 0.000705 0.005220 12 C 1 ZZ -0.001086 -0.004363 -0.001064 0.001656 0.005230 13 C 1 XY 0.011558 0.013783 0.018745 -0.017448 0.001271 14 C 1 XZ 0.018799 -0.002229 0.016180 -0.019381 0.001572 15 C 1 YZ -0.003220 -0.006552 -0.002343 0.001078 0.005708 16 C 2 S -0.005485 -0.008475 0.008422 -0.005385 -0.120101 17 C 2 S 0.011748 0.023303 -0.017163 0.011296 0.147904 18 C 2 X -0.011226 0.199400 0.020506 -0.026653 -0.096859 19 C 2 Y 0.202469 -0.208220 -0.313382 0.278916 0.009735 20 C 2 Z -0.076769 0.276160 -0.269085 0.327261 -0.033834 21 C 2 S 0.016922 0.002095 -0.037971 0.022951 1.744621 22 C 2 X -0.006447 0.077722 0.025383 -0.016723 -0.370080 23 C 2 Y 0.082260 -0.097540 -0.277958 0.248889 0.002288 24 C 2 Z -0.041242 0.123371 -0.235227 0.295678 -0.098145 25 C 2 XX -0.000669 0.005860 0.000678 -0.000927 -0.014065 26 C 2 YY -0.001036 -0.002572 0.001126 0.000345 -0.006513 27 C 2 ZZ 0.002227 -0.009410 -0.000498 -0.000660 -0.006783 28 C 2 XY 0.000763 0.016419 0.019200 0.016489 0.000240 29 C 2 XZ 0.015424 -0.010221 -0.017569 -0.019031 -0.001735 30 C 2 YZ -0.002073 0.005860 -0.000661 0.000091 0.004932 31 H 3 S -0.095007 0.116560 0.078586 0.062754 -0.045402 32 H 3 S -0.077498 0.096991 0.121833 0.104013 -1.049037 33 H 4 S 0.112356 -0.244532 -0.070996 -0.079684 -0.055302 34 H 4 S 0.093798 -0.207352 -0.111907 -0.123743 -1.144411 35 H 5 S 0.204356 0.030582 0.061242 -0.075615 0.051304 36 H 5 S 0.166969 0.025656 0.093972 -0.120785 0.954848 37 H 6 S -0.214911 -0.149933 -0.080103 0.072751 0.037020 38 H 6 S -0.177746 -0.127658 -0.126560 0.116613 0.786802 11 12 13 14 15 0.1946 0.2444 0.2497 0.3625 0.5668 A A A A A 1 C 1 S -0.094182 -0.009105 0.003348 0.081153 -0.021298 2 C 1 S 0.145153 0.025629 -0.009419 -0.066243 -0.301647 3 C 1 X 0.185685 -0.010423 -0.043923 0.200183 0.558106 4 C 1 Y -0.046621 0.133256 -0.277230 0.018221 -0.037162 5 C 1 Z -0.029160 0.164502 -0.247056 0.007984 -0.107979 6 C 1 S 1.646044 0.078368 -0.073463 -2.477694 -0.141920 7 C 1 X 0.664070 0.020362 -0.161407 2.698452 -0.991941 8 C 1 Y -0.164336 0.225143 -1.153608 0.028689 0.060673 9 C 1 Z -0.068334 0.833805 -0.752100 -0.034454 0.106990 10 C 1 XX 0.005369 -0.000420 0.003327 0.014446 -0.109278 11 C 1 YY -0.005901 0.002561 -0.001030 -0.010256 0.015164 12 C 1 ZZ -0.006212 -0.000865 -0.003125 -0.008756 0.012901 13 C 1 XY 0.000479 -0.017214 -0.006558 -0.003122 -0.004124 14 C 1 XZ 0.002105 0.013965 0.010373 -0.000927 0.006234 15 C 1 YZ 0.004993 0.002734 -0.000273 -0.022053 0.007653 16 C 2 S -0.067333 0.008571 0.012778 -0.082088 -0.020858 17 C 2 S 0.114990 -0.019094 -0.002324 0.068325 -0.301346 18 C 2 X -0.169403 -0.020576 0.044348 0.198204 -0.572357 19 C 2 Y 0.002983 0.257958 0.168166 0.036205 0.014466 20 C 2 Z -0.026752 -0.274285 -0.129196 -0.012502 -0.058886 21 C 2 S 1.209758 -0.121063 -0.384166 2.517316 -0.127388 22 C 2 X -0.584861 -0.046423 0.104885 2.671947 1.009086 23 C 2 Y 0.038165 0.773185 0.867747 0.142313 -0.027897 24 C 2 Z -0.081486 -1.107383 -0.200957 -0.171715 0.032408 25 C 2 XX 0.008176 0.003945 0.001405 -0.013298 -0.106760 26 C 2 YY -0.004813 -0.000600 -0.001132 0.009313 0.013983 27 C 2 ZZ -0.003830 -0.002224 0.002788 0.009341 0.014512 28 C 2 XY -0.001000 0.011704 -0.014472 -0.001884 -0.004190 29 C 2 XZ -0.000563 0.005916 -0.016460 0.002520 0.004164 30 C 2 YZ -0.005962 0.001873 -0.000474 -0.022477 -0.007950 31 H 3 S -0.005424 0.018305 0.006725 0.024761 -0.000179 32 H 3 S -0.872545 1.452432 1.053941 0.746939 0.200129 33 H 4 S -0.011416 -0.023583 -0.009101 0.063696 0.060332 34 H 4 S -0.950229 -1.411384 -0.588852 0.334466 0.085302 35 H 5 S -0.008781 -0.006857 0.017121 -0.019914 -0.022097 36 H 5 S -1.069906 -0.827638 1.530016 -0.743246 0.234650 37 H 6 S -0.022636 0.019111 -0.014715 -0.062051 0.072449 38 H 6 S -1.293673 0.793283 -1.408389 -0.397677 0.064017 16 17 18 19 20 0.6555 0.6563 0.7197 0.7541 0.7799 A A A A A 1 C 1 S 0.004050 0.000021 -0.058619 -0.056023 0.015841 2 C 1 S 0.044834 -0.006419 0.057855 -0.418679 -0.069639 3 C 1 X 0.095616 0.017550 -0.613843 -0.225177 0.073923 4 C 1 Y 0.103231 -0.725618 -0.037110 0.056062 -0.497398 5 C 1 Z 0.092451 0.722017 -0.159833 0.318995 -0.329142 6 C 1 S -0.044744 -0.132843 -0.107487 1.226427 0.255884 7 C 1 X -0.328962 -0.022112 1.084966 0.522786 0.126572 8 C 1 Y -0.267534 0.733187 0.227741 -0.178118 1.710047 9 C 1 Z -0.256991 -0.669924 0.525534 -0.963026 0.941771 10 C 1 XX 0.012147 -0.015004 -0.128732 -0.091680 0.027158 11 C 1 YY 0.000709 0.004395 0.020369 -0.037555 -0.001562 12 C 1 ZZ 0.007831 0.001941 0.019467 -0.015744 -0.013200 13 C 1 XY -0.005580 -0.000147 -0.060918 0.059362 -0.047760 14 C 1 XZ -0.009230 -0.008584 -0.027702 0.000833 -0.115947 15 C 1 YZ 0.009689 0.003416 -0.059026 -0.099000 0.017639 16 C 2 S -0.008600 0.003692 0.067181 -0.003725 -0.020711 17 C 2 S 0.031311 0.025155 0.090129 -0.435036 -0.055434 18 C 2 X 0.006390 -0.062950 -0.571704 -0.221676 0.247893 19 C 2 Y 0.719008 -0.086069 0.089515 0.253705 0.375343 20 C 2 Z 0.717079 0.111391 0.188773 -0.305801 -0.100173 21 C 2 S -0.154060 -0.068702 -0.109023 0.865936 0.451593 22 C 2 X -0.109683 0.196588 1.052265 -0.223549 -0.502380 23 C 2 Y -0.713072 0.239766 -0.056735 -0.655988 -1.414659 24 C 2 Z -0.670578 -0.279175 -0.489423 1.015658 0.178773 25 C 2 XX -0.011041 0.010219 0.146229 0.005713 -0.026129 26 C 2 YY 0.003052 0.006958 -0.002872 -0.052932 -0.011901 27 C 2 ZZ 0.005752 -0.005312 -0.012778 -0.025039 0.001286 28 C 2 XY 0.001609 -0.005668 0.048867 -0.076700 -0.008534 29 C 2 XZ 0.006389 0.012086 0.003119 0.034222 0.102995 30 C 2 YZ 0.007148 -0.003392 -0.082752 0.038548 0.033059 31 H 3 S -0.046830 0.190434 0.418670 -0.465266 -0.351578 32 H 3 S -0.026752 0.273767 0.201387 -0.476187 -0.504532 33 H 4 S -0.021443 -0.108053 0.256445 0.017745 0.138394 34 H 4 S -0.014853 -0.194375 0.105616 0.131964 0.097475 35 H 5 S 0.214524 -0.008850 -0.431356 -0.240004 -0.359096 36 H 5 S 0.295995 0.022919 -0.222919 -0.017010 -0.592488 37 H 6 S -0.092680 0.039095 -0.049343 -0.576374 0.377034 38 H 6 S -0.193869 0.025327 -0.104772 -0.407249 0.480961 21 22 23 24 25 0.7871 0.9579 0.9705 1.0244 1.0613 A A A A A 1 C 1 S 0.021291 0.010950 -0.005311 0.023182 0.013897 2 C 1 S 0.494192 -0.020331 0.147764 -0.441419 -1.098336 3 C 1 X -0.076172 -0.049129 -0.070598 -0.514200 -0.415547 4 C 1 Y 0.059366 -0.054576 -0.676729 -0.011705 -0.006926 5 C 1 Z 0.232454 0.026627 -0.638355 -0.046174 -0.012674 6 C 1 S -0.995898 0.030780 -0.335821 0.742045 2.165795 7 C 1 X -0.551239 0.072033 0.143303 0.803177 0.766459 8 C 1 Y 0.021048 0.216508 1.165529 0.057162 -0.003447 9 C 1 Z -0.857038 -0.128935 1.099634 0.141371 0.012447 10 C 1 XX 0.029871 0.014066 0.019817 -0.079593 -0.106739 11 C 1 YY 0.038019 -0.007905 -0.008000 0.002270 -0.027099 12 C 1 ZZ 0.040585 -0.008076 0.000629 -0.011546 -0.032988 13 C 1 XY 0.063065 -0.078118 0.142122 0.036957 0.007029 14 C 1 XZ -0.011110 0.081347 0.137131 0.000261 0.036092 15 C 1 YZ 0.064081 0.021578 -0.027945 0.099839 0.089698 16 C 2 S 0.046505 -0.009108 0.011344 -0.024128 0.008468 17 C 2 S 0.437145 0.246984 0.004252 0.624727 -1.014280 18 C 2 X -0.111377 -0.115345 -0.055388 -0.558093 0.292226 19 C 2 Y 0.246889 0.639914 0.046031 -0.184092 0.084174 20 C 2 Z -0.380019 -0.642524 0.046746 0.131209 -0.011651 21 C 2 S -1.225235 -0.441096 0.024026 -1.103218 2.059024 22 C 2 X 0.358442 0.181981 0.119939 0.892427 -0.541930 23 C 2 Y -0.752614 -1.130694 -0.167229 0.272966 -0.136887 24 C 2 Z 1.254261 1.109726 -0.169821 -0.255567 -0.001258 25 C 2 XX 0.069623 0.021245 0.019389 0.098036 -0.093232 26 C 2 YY 0.017918 0.017270 -0.006133 0.004300 -0.026527 27 C 2 ZZ 0.045727 -0.006323 -0.002788 0.015392 -0.029066 28 C 2 XY -0.072805 0.133188 -0.084766 -0.047367 0.019202 29 C 2 XZ 0.050951 -0.133306 -0.083435 0.027338 -0.021154 30 C 2 YZ -0.094056 0.033158 -0.012950 0.109140 -0.065396 31 H 3 S 0.082744 0.458869 0.050923 -0.674708 0.400192 32 H 3 S -0.202289 -1.152794 0.017006 1.320252 -1.055032 33 H 4 S 0.690981 -0.779200 0.050069 -0.348116 0.279607 34 H 4 S 0.507230 1.740791 0.009951 0.592443 -0.800589 35 H 5 S 0.396535 0.090216 0.583806 0.479154 0.498792 36 H 5 S 0.457546 -0.132537 -1.375852 -0.926988 -1.196126 37 H 6 S 0.214844 0.086565 -0.699965 0.437104 0.391504 38 H 6 S 0.061980 -0.055656 1.607163 -0.654202 -1.030311 26 27 28 29 30 1.1218 1.6589 1.8357 1.8922 1.9498 A A A A A 1 C 1 S -0.032464 0.000024 -0.002111 -0.000183 0.000028 2 C 1 S -1.405309 0.006019 -0.072541 0.010544 0.043116 3 C 1 X 0.294349 -0.001806 0.025697 0.015057 -0.032708 4 C 1 Y 0.013809 -0.038876 0.006759 0.141976 -0.019404 5 C 1 Z -0.013044 0.001999 -0.120277 0.041988 0.062404 6 C 1 S 4.857853 -0.000145 0.059706 -0.144868 0.056192 7 C 1 X -1.893513 -0.024606 -0.099805 0.370331 0.039088 8 C 1 Y -0.136158 0.022219 -0.535304 0.348047 0.361537 9 C 1 Z -0.001705 -0.023046 -0.147754 0.656916 0.012157 10 C 1 XX 0.001017 0.009290 -0.006337 -0.069590 -0.016320 11 C 1 YY -0.112431 -0.578115 -0.387418 -0.135016 -0.472316 12 C 1 ZZ -0.097860 0.568138 0.381260 0.210568 0.503769 13 C 1 XY 0.013604 -0.133593 0.218662 0.567345 -0.250618 14 C 1 XZ -0.000619 0.082311 -0.524907 -0.083971 0.375732 15 C 1 YZ -0.117205 0.029249 0.051605 0.129928 0.045556 16 C 2 S 0.033601 0.000380 0.002442 0.000904 0.001138 17 C 2 S 1.396682 0.009306 -0.021312 0.010786 0.055979 18 C 2 X 0.296044 -0.003868 -0.029976 0.061213 0.029739 19 C 2 Y 0.017584 -0.042940 0.019316 0.134438 -0.026522 20 C 2 Z -0.009585 0.020552 -0.117212 0.012492 0.062632 21 C 2 S -4.849376 -0.034124 -0.136621 0.219469 -0.026573 22 C 2 X -1.879863 -0.010224 0.101896 0.196413 -0.121556 23 C 2 Y -0.004863 -0.020459 0.564382 0.123806 -0.464928 24 C 2 Z 0.147301 0.035759 -0.233162 -0.593803 0.285511 25 C 2 XX -0.001846 -0.004932 0.071506 -0.015198 -0.070859 26 C 2 YY 0.103754 -0.578359 0.246874 -0.064343 0.613696 27 C 2 ZZ 0.108670 0.583692 -0.331167 0.092958 -0.526050 28 C 2 XY -0.018427 0.138474 0.095904 -0.630573 -0.054780 29 C 2 XZ 0.006023 -0.003339 0.507210 -0.327850 -0.271915 30 C 2 YZ -0.122401 0.003088 0.083282 0.068306 -0.020731 31 H 3 S 0.151057 -0.057945 0.355315 0.349997 -0.293906 32 H 3 S 0.177909 0.024470 0.172887 0.130107 -0.154439 33 H 4 S 0.178966 0.053833 -0.265998 -0.220920 0.249372 34 H 4 S 0.187896 -0.016278 -0.079069 -0.079593 0.102604 35 H 5 S -0.107939 0.029716 0.267029 -0.488937 -0.149930 36 H 5 S -0.152962 -0.008892 0.111814 -0.231780 -0.070245 37 H 6 S -0.185127 -0.021590 -0.244904 0.336685 0.105374 38 H 6 S -0.236937 0.029723 -0.123503 0.090081 0.073857 31 32 33 34 35 2.0419 2.1071 2.2947 2.6162 2.6442 A A A A A 1 C 1 S 0.037010 -0.025226 -0.027571 0.009773 0.001095 2 C 1 S 0.321048 -0.380837 0.029597 0.005914 0.024181 3 C 1 X -0.067677 0.312666 -0.023763 0.114148 0.077058 4 C 1 Y 0.009584 0.023771 -0.026728 0.106809 -0.000247 5 C 1 Z -0.012376 0.012093 -0.016384 -0.056348 0.089239 6 C 1 S -1.254241 0.405166 0.469510 -0.422494 -0.195936 7 C 1 X 0.061673 -0.319389 0.339879 0.308379 0.204673 8 C 1 Y 0.157060 0.041044 -0.088690 0.051701 -0.010311 9 C 1 Z 0.191359 0.016123 -0.038495 -0.065245 0.029876 10 C 1 XX 0.047203 0.602907 -0.136161 -0.120839 -0.042171 11 C 1 YY -0.097901 -0.421141 0.091458 0.075033 -0.023288 12 C 1 ZZ 0.071106 -0.392057 0.006650 0.030177 0.021611 13 C 1 XY 0.038609 -0.046015 -0.037649 -0.016290 0.898524 14 C 1 XZ -0.065819 -0.003534 -0.055069 0.804051 0.419579 15 C 1 YZ -0.678597 0.169481 0.790057 0.037466 -0.019105 16 C 2 S -0.039531 -0.020673 -0.024144 -0.010276 -0.017048 17 C 2 S -0.373522 -0.345496 0.043041 -0.008774 0.006200 18 C 2 X -0.087302 -0.298495 0.027198 0.127074 0.026081 19 C 2 Y 0.004834 -0.016966 -0.017480 0.088380 0.048681 20 C 2 Z -0.005537 0.033554 -0.004491 0.004749 0.103748 21 C 2 S 1.311744 0.274948 0.372757 0.429659 0.366976 22 C 2 X 0.061435 0.317228 -0.345668 0.300597 0.108927 23 C 2 Y 0.021927 -0.054326 0.039494 0.038215 0.035432 24 C 2 Z -0.213081 -0.013777 -0.039274 0.023192 0.038137 25 C 2 XX 0.004553 0.599757 -0.132550 0.235126 0.090454 26 C 2 YY -0.012687 -0.381345 0.038535 -0.143196 -0.013846 27 C 2 ZZ -0.032870 -0.423355 0.059025 -0.075475 -0.129437 28 C 2 XY -0.137023 -0.062977 0.015319 -0.413232 0.803947 29 C 2 XZ 0.023651 -0.111259 0.051622 0.871413 -0.005361 30 C 2 YZ -0.736681 -0.088454 -0.745932 0.023219 -0.099387 31 H 3 S -0.298460 -0.036024 -0.335908 0.445650 -0.357958 32 H 3 S -0.102191 -0.017619 -0.049508 -0.156257 0.120018 33 H 4 S -0.499157 0.073976 -0.388729 -0.388101 0.187392 34 H 4 S -0.147875 -0.065105 -0.049489 0.198369 -0.115239 35 H 5 S 0.313747 -0.095756 -0.285933 -0.295161 -0.479847 36 H 5 S 0.040745 -0.011802 -0.086027 0.087437 0.159626 37 H 6 S 0.469151 0.027338 -0.491497 0.202518 0.401981 38 H 6 S 0.187927 -0.083091 -0.042523 -0.117723 -0.203420 36 37 38 2.7811 4.2391 4.3813 A A A 1 C 1 S -0.080900 -0.327337 -0.334353 2 C 1 S 0.173778 2.157815 2.147159 3 C 1 X -0.599313 -0.111255 0.279504 4 C 1 Y 0.022398 0.006630 0.005631 5 C 1 Z 0.036592 0.003465 -0.014775 6 C 1 S 2.031328 0.998527 1.667612 7 C 1 X -1.196410 0.172837 -0.143938 8 C 1 Y -0.020384 -0.025872 -0.038149 9 C 1 Z 0.030435 -0.005153 -0.002080 10 C 1 XX 1.040288 -1.199310 -1.694130 11 C 1 YY -0.563571 -1.280328 -1.277897 12 C 1 ZZ -0.564112 -1.278365 -1.278462 13 C 1 XY 0.111794 -0.012492 -0.012410 14 C 1 XZ 0.089970 -0.015209 0.004416 15 C 1 YZ 0.016747 -0.035499 0.000566 16 C 2 S 0.079139 -0.337641 0.324063 17 C 2 S -0.166725 2.221967 -2.079711 18 C 2 X -0.603394 0.101294 0.285103 19 C 2 Y 0.023629 0.008116 -0.005186 20 C 2 Z 0.027991 0.002476 -0.013473 21 C 2 S -2.023795 1.056989 -1.629461 22 C 2 X -1.200645 -0.153668 -0.149420 23 C 2 Y -0.029911 -0.003574 0.017391 24 C 2 Z 0.064176 -0.040882 0.026215 25 C 2 XX -1.018345 -1.245180 1.652692 26 C 2 YY 0.544130 -1.320577 1.239992 27 C 2 ZZ 0.549469 -1.317189 1.236771 28 C 2 XY -0.043260 -0.016519 0.019812 29 C 2 XZ 0.215921 -0.001345 -0.033476 30 C 2 YZ 0.012415 0.033859 0.004068 31 H 3 S 0.097602 0.155446 -0.111842 32 H 3 S -0.122735 -0.350206 0.300508 33 H 4 S -0.061070 0.125820 -0.068336 34 H 4 S 0.002352 -0.356179 0.259822 35 H 5 S -0.155092 0.150314 0.121372 36 H 5 S 0.149328 -0.346311 -0.299790 37 H 6 S 0.088251 0.134373 0.080329 38 H 6 S -0.019927 -0.356463 -0.292310 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.15 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 97.81% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.1865069337 TWO ELECTRON ENERGY = 57.3952480451 NUCLEAR REPULSION ENERGY = 32.3646159064 ------------------ TOTAL ENERGY = -78.4266429822 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3952480451 NUCLEUS-ELECTRON POTENTIAL ENERGY = -246.0850786306 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646159064 ------------------ TOTAL POTENTIAL ENERGY = -156.3252146791 TOTAL KINETIC ENERGY = 77.8985716969 VIRIAL RATIO (V/T) = 2.0067789598 --------------------------------------- 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 0.058037 1.941130 0.882136 0.646655 0.620960 2 1.941051 0.058093 0.871435 0.645982 0.769167 3 0.000414 0.000002 0.060434 0.194901 0.370946 4 0.000416 0.000001 0.059118 0.154699 0.000184 5 0.000039 0.000372 0.060231 0.195607 0.211963 6 0.000043 0.000402 0.066645 0.162155 0.026780 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.867019 0.382171 0.485822 0.451231 2 0.272255 0.839778 0.451411 0.486234 3 0.069491 0.101228 0.017145 0.012240 4 0.102540 0.488681 0.015829 0.018119 5 0.323486 0.006630 0.011004 0.016335 6 0.365209 0.181512 0.018789 0.015839 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.937053 0.928456 2 C 0.937646 0.928593 3 H 0.029385 0.033385 4 H 0.033948 0.038898 5 H 0.027339 0.030452 6 H 0.034629 0.040216 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99352 1.98048 2 C 1 S 0.68577 0.36592 3 C 1 X 0.73983 0.65432 4 C 1 Y 0.64423 0.59357 5 C 1 Z 0.63641 0.58921 6 C 1 S 0.60767 0.34538 7 C 1 X 0.22569 0.38237 8 C 1 Y 0.38371 0.46066 9 C 1 Z 0.38835 0.45913 10 C 1 XX 0.01591 0.18407 11 C 1 YY -0.00466 0.13415 12 C 1 ZZ -0.00721 0.13048 13 C 1 XY 0.01071 0.02242 14 C 1 XZ 0.01035 0.02167 15 C 1 YZ 0.00488 0.00692 16 C 2 S 1.99352 1.98039 17 C 2 S 0.68419 0.36565 18 C 2 X 0.73596 0.65120 19 C 2 Y 0.63944 0.58996 20 C 2 Z 0.63588 0.58749 21 C 2 S 0.61529 0.34828 22 C 2 X 0.22678 0.38302 23 C 2 Y 0.38575 0.46062 24 C 2 Z 0.38896 0.46166 25 C 2 XX 0.01498 0.18238 26 C 2 YY -0.00515 0.13371 27 C 2 ZZ -0.00599 0.13215 28 C 2 XY 0.01069 0.02228 29 C 2 XZ 0.01041 0.02187 30 C 2 YZ 0.00470 0.00660 31 H 3 S 0.52123 0.47589 32 H 3 S 0.30557 0.35530 33 H 4 S 0.51061 0.47164 34 H 4 S 0.32898 0.36974 35 H 5 S 0.52031 0.47496 36 H 5 S 0.30536 0.35525 37 H 6 S 0.51923 0.47808 38 H 6 S 0.31815 0.36112 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2590223 2 0.4090326 5.2599777 3 -0.0406716 0.3785166 0.5323137 4 -0.0498199 0.3770161 -0.0453126 0.5545248 5 0.3795136 -0.0380109 0.0011392 0.0016946 0.5280830 6 0.3780856 -0.0511243 0.0008136 0.0014830 -0.0467518 6 6 0.5548703 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.335163 -0.335163 6.330746 -0.330746 2 C 6.335408 -0.335408 6.327270 -0.327270 3 H 0.826799 0.173201 0.831186 0.168814 4 H 0.839586 0.160414 0.841378 0.158622 5 H 0.825668 0.174332 0.830214 0.169786 6 H 0.837377 0.162623 0.839206 0.160794 ------------------------------- 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 1.116 1 5 1.081 0.926 1 6 1.093 0.925 2 3 1.079 0.924 2 4 1.117 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.861 2.996 0.865 2 C 3.861 2.994 0.867 3 H 0.929 0.928 0.001 4 H 0.933 0.932 0.001 5 H 0.930 0.929 0.001 6 H 0.929 0.928 0.001 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0059226 58.90712 58.90120 2 C 6.0 0.0051596 58.90399 58.89883 3 H 1.0 0.0171002 0.21715 0.20005 4 H 1.0 0.0191955 0.21120 0.19200 5 H 1.0 0.0159264 0.21597 0.20005 6 H 1.0 0.0199454 0.21716 0.19721 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032747 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.020534 -0.149553 -0.039067 0.155930 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 97.81% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29159 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 ----------------------------------------------- SF-DFT INPUT PARAMETERS (EXTRACTED FROM $TDDFT) ----------------------------------------------- NSTATE= 3 IROOT= 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 ********** NOTE: THE CURRENT STATUS OF SFDFT ********** (1) UHF AND ROHF REFERENCES ARE AVAILABLE. (2) COLLINEAR APPROXIMATION FOR XC FUNCTIONALS. (3) NEITHER LC NOR CAMB3LYP IS SUPPORTED. (4) INCORRECT ANALYTIC GRADIENT FOR META-GGA. (5) SOLVENT MODELS (EFP1 AND/OR C-PCM) ARE AVAILABLE. ******************************************************* MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. STATE ITERATION ENERGY RESIDUE NORM 1 1 -78.4001535776 0.05076130 2 1 -78.3989454695 0.06061097 3 1 -78.2952214240 0.09361138 STATE ITERATION ENERGY RESIDUE NORM 1 2 -78.4020939670 0.00812558 2 2 -78.4019492189 0.00390764 3 2 -78.3141771128 0.01637064 STATE ITERATION ENERGY RESIDUE NORM 1 3 -78.4021571336 0.00095344 2 3 -78.4019619644 0.00041563 3 3 -78.3146257278 0.00227448 STATE ITERATION ENERGY RESIDUE NORM 1 4 -78.4021583174 0.00017892 2 4 -78.4019621975 0.00007741 3 4 -78.3146320030 0.00030488 STATE ITERATION ENERGY RESIDUE NORM 1 5 -78.4021583452 0.00002009 2 5 -78.4019622023 0.00000961 3 5 -78.3146322031 0.00010545 STATE ITERATION ENERGY RESIDUE NORM 1 6 -78.4021583455 0.00000164 2 6 -78.4019622024 0.00000110 3 6 -78.3146322897 0.00014633 STATE ITERATION ENERGY RESIDUE NORM 1 7 -78.4021583455 0.00000022 2 7 -78.4019622024 0.00000010 3 7 -78.3146323646 0.00004136 STATE ITERATION ENERGY RESIDUE NORM 1 8 -78.4021583455 0.00000004 2 8 -78.4019622024 0.00000001 3 8 -78.3146323665 0.00000638 STATE ITERATION ENERGY RESIDUE NORM 1 9 -78.4021583455 0.00000000 2 9 -78.4019622024 0.00000000 3 9 -78.3146323665 0.00000117 STATE ITERATION ENERGY RESIDUE NORM 1 10 -78.4021583455 0.00000000 2 10 -78.4019622024 0.00000000 3 10 -78.3146323665 0.00000013 STATE ITERATION ENERGY RESIDUE NORM 1 11 -78.4021583455 0.00000000 2 11 -78.4019622024 0.00000000 3 11 -78.3146323665 0.00000001 ----------------------------------- SPIN-FLIP CALCULATION CONVERGED ----------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 11 / 100 NUMBER OF SINGLE EXCITATIONS = 279 NUMBER OF ATOMIC ORBITALS = 38 ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.666261 EV SYMMETRY OF STATE = A S-SQUARED = 0.1132 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.188201 8 -> 8 9 -0.731974 9 -> 8 17 -0.637039 8 -> 9 18 0.137977 9 -> 9 STATE # 2 ENERGY = 0.671598 EV SYMMETRY OF STATE = A S-SQUARED = 1.8930 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.681479 8 -> 8 9 -0.173702 9 -> 8 17 -0.151140 8 -> 9 18 -0.693176 9 -> 9 STATE # 3 ENERGY = 3.047964 EV SYMMETRY OF STATE = A S-SQUARED = 0.0646 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.056410 5 -> 8 6 -0.068235 6 -> 8 7 -0.127152 7 -> 8 8 0.678738 8 -> 8 9 0.100144 9 -> 8 15 0.144505 6 -> 9 17 -0.062159 8 -> 9 18 -0.679103 9 -> 9 45 -0.064842 9 -> 12 53 0.056149 8 -> 13 89 -0.050676 8 -> 17 90 -0.052756 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.4266429822 0.000 (REFERENCE STATE) 1 A -78.4021583455 0.666 0.1132 2 A -78.4019622024 0.672 1.8930 3 A -78.3146323665 3.048 0.0646 SELECTING EXCITED STATE IROOT= 1 AT E= -78.4021583455 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 97.83% ----------------------------------------------------------------------- SF-DFT ENERGY GRADIENT CALCULATION ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 9.070E-04 / 1.000E-10 ITER# 1 ERROR = 1.216E-04 / 1.000E-10 ITER# 2 ERROR = 6.220E-06 / 1.000E-10 ITER# 3 ERROR = 2.762E-07 / 1.000E-10 ITER# 4 ERROR = 3.158E-08 / 1.000E-10 ITER# 5 ERROR = 3.786E-09 / 1.000E-10 ITER# 6 ERROR = 2.270E-10 / 1.000E-10 ITER# 7 ERROR = 1.043E-11 / 1.000E-10 ------------------------- Z-VECTOR CONVERGED ------------------------- ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.12 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.5 SECONDS, CPU UTILIZATION IS 98.76% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 1 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.1388802568 TWO ELECTRON ENERGY = 57.3721060049 NUCLEAR REPULSION ENERGY = 32.3646159064 ------------------ TOTAL ENERGY = -78.4021583455 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3721060049 NUCLEUS-ELECTRON POTENTIAL ENERGY = -245.9964851605 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646159064 ------------------ TOTAL POTENTIAL ENERGY = -156.2597632492 TOTAL KINETIC ENERGY = 77.8576049037 VIRIAL RATIO (V/T) = 2.0069942229 --------------------------------------- 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 0.058037 1.941130 0.882136 0.646655 0.620960 2 1.941051 0.058093 0.871435 0.645982 0.769167 3 0.000414 0.000002 0.060434 0.194901 0.370946 4 0.000416 0.000001 0.059118 0.154699 0.000184 5 0.000039 0.000372 0.060231 0.195607 0.211963 6 0.000043 0.000402 0.066645 0.162155 0.026780 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.867019 0.382171 0.485822 0.451231 2 0.272255 0.839778 0.451411 0.486234 3 0.069491 0.101228 0.017145 0.012240 4 0.102540 0.488681 0.015829 0.018119 5 0.323486 0.006630 0.011004 0.016335 6 0.365209 0.181512 0.018789 0.015839 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C -0.407916 -0.387586 2 C 0.417131 0.395728 3 H -0.014943 -0.016391 4 H -0.017949 -0.019739 5 H 0.010298 0.011910 6 H 0.013380 0.016079 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99356 1.98054 2 C 1 S 0.69235 0.36836 3 C 1 X 0.74493 0.65826 4 C 1 Y 0.63881 0.58992 5 C 1 Z 0.61776 0.57233 6 C 1 S 0.60486 0.34460 7 C 1 X 0.22443 0.38087 8 C 1 Y 0.39446 0.47181 9 C 1 Z 0.40625 0.47216 10 C 1 XX 0.01510 0.18424 11 C 1 YY -0.00457 0.13480 12 C 1 ZZ -0.00699 0.13121 13 C 1 XY 0.01080 0.02286 14 C 1 XZ 0.01026 0.02128 15 C 1 YZ 0.00491 0.00700 16 C 2 S 1.99354 1.98040 17 C 2 S 0.68688 0.36659 18 C 2 X 0.73721 0.65224 19 C 2 Y 0.64001 0.59108 20 C 2 Z 0.62586 0.57771 21 C 2 S 0.61355 0.34774 22 C 2 X 0.22646 0.38197 23 C 2 Y 0.38727 0.46383 24 C 2 Z 0.39641 0.46573 25 C 2 XX 0.01463 0.18259 26 C 2 YY -0.00512 0.13390 27 C 2 ZZ -0.00592 0.13238 28 C 2 XY 0.01088 0.02296 29 C 2 XZ 0.01051 0.02179 30 C 2 YZ 0.00471 0.00662 31 H 3 S 0.52068 0.47537 32 H 3 S 0.30346 0.35416 33 H 4 S 0.50960 0.47046 34 H 4 S 0.32733 0.36892 35 H 5 S 0.51915 0.47363 36 H 5 S 0.30198 0.35287 37 H 6 S 0.51868 0.47760 38 H 6 S 0.31535 0.35918 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2680251 2 0.4239764 5.2579863 3 -0.0432873 0.3740160 0.5402987 4 -0.0518117 0.3713374 -0.0486073 0.5627027 5 0.3759315 -0.0378691 0.0016002 0.0010950 0.5283343 6 0.3740772 -0.0525768 0.0001188 0.0022180 -0.0479674 6 6 0.5581516 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.346911 -0.346911 6.340246 -0.340246 2 C 6.336870 -0.336870 6.327548 -0.327548 3 H 0.824139 0.175861 0.829535 0.170465 4 H 0.836934 0.163066 0.839385 0.160615 5 H 0.821124 0.178876 0.826502 0.173498 6 H 0.834021 0.165979 0.836785 0.163215 ------------------------------- 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 1.142 1 5 1.081 0.921 1 6 1.093 0.920 2 3 1.079 0.915 2 4 1.117 0.916 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.857 2.965 0.892 2 C 3.863 2.954 0.909 3 H 0.926 0.896 0.030 4 H 0.930 0.896 0.035 5 H 0.928 0.903 0.025 6 H 0.927 0.896 0.031 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 -0.0050854 58.91160 58.91668 2 C 6.0 0.0004472 58.90472 58.90428 3 H 1.0 -0.0082759 0.20431 0.21258 4 H 1.0 -0.0095825 0.19645 0.20603 5 H 1.0 0.0062428 0.21065 0.20441 6 H 1.0 0.0079762 0.21100 0.20302 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032747 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.006565 -0.150866 -0.042919 0.156990 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 98.76% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 98.76% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887363 WORDS. STEP CPU TIME = 5.39 TOTAL CPU TIME = 14.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.6 SECONDS, CPU UTILIZATION IS 95.10% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 84843 WORDS. USING 1060363 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 25/ 125 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9032 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 95.03% 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 -1.3938780000 -0.0202340000 0.0570830000 H 1.0 -2.0240580000 -0.6969520000 0.6131600000 H 1.0 -1.9929020000 0.5958710000 -0.6571770000 H 1.0 0.7030370000 0.5766660000 0.5841850000 H 1.0 0.5247810000 -0.7166390000 -0.6373440000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 95.03% -------------------- 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 = 0.02 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 95.02% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29159 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 ----------------------------------------------- SF-DFT INPUT PARAMETERS (EXTRACTED FROM $TDDFT) ----------------------------------------------- NSTATE= 3 IROOT= 3 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 ********** NOTE: THE CURRENT STATUS OF SFDFT ********** (1) UHF AND ROHF REFERENCES ARE AVAILABLE. (2) COLLINEAR APPROXIMATION FOR XC FUNCTIONALS. (3) NEITHER LC NOR CAMB3LYP IS SUPPORTED. (4) INCORRECT ANALYTIC GRADIENT FOR META-GGA. (5) SOLVENT MODELS (EFP1 AND/OR C-PCM) ARE AVAILABLE. ******************************************************* MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. STATE ITERATION ENERGY RESIDUE NORM 1 1 -78.4001535776 0.05076130 2 1 -78.3989454695 0.06061097 3 1 -78.2952214240 0.09361138 STATE ITERATION ENERGY RESIDUE NORM 1 2 -78.4020939670 0.00812558 2 2 -78.4019492189 0.00390764 3 2 -78.3141771128 0.01637064 STATE ITERATION ENERGY RESIDUE NORM 1 3 -78.4021571336 0.00095344 2 3 -78.4019619644 0.00041563 3 3 -78.3146257278 0.00227448 STATE ITERATION ENERGY RESIDUE NORM 1 4 -78.4021583174 0.00017892 2 4 -78.4019621975 0.00007741 3 4 -78.3146320030 0.00030488 STATE ITERATION ENERGY RESIDUE NORM 1 5 -78.4021583452 0.00002009 2 5 -78.4019622023 0.00000961 3 5 -78.3146322031 0.00010545 STATE ITERATION ENERGY RESIDUE NORM 1 6 -78.4021583455 0.00000164 2 6 -78.4019622024 0.00000110 3 6 -78.3146322897 0.00014633 STATE ITERATION ENERGY RESIDUE NORM 1 7 -78.4021583455 0.00000022 2 7 -78.4019622024 0.00000010 3 7 -78.3146323646 0.00004136 STATE ITERATION ENERGY RESIDUE NORM 1 8 -78.4021583455 0.00000004 2 8 -78.4019622024 0.00000001 3 8 -78.3146323665 0.00000638 STATE ITERATION ENERGY RESIDUE NORM 1 9 -78.4021583455 0.00000000 2 9 -78.4019622024 0.00000000 3 9 -78.3146323665 0.00000117 STATE ITERATION ENERGY RESIDUE NORM 1 10 -78.4021583455 0.00000000 2 10 -78.4019622024 0.00000000 3 10 -78.3146323665 0.00000013 STATE ITERATION ENERGY RESIDUE NORM 1 11 -78.4021583455 0.00000000 2 11 -78.4019622024 0.00000000 3 11 -78.3146323665 0.00000001 ----------------------------------- SPIN-FLIP CALCULATION CONVERGED ----------------------------------- NUMBER OF USED VECTORS / MAX = 33 / 150 NUMBER OF ITERATIONS / MAX = 11 / 100 NUMBER OF SINGLE EXCITATIONS = 279 NUMBER OF ATOMIC ORBITALS = 38 ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.666261 EV SYMMETRY OF STATE = A S-SQUARED = 0.1132 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.188201 8 -> 8 9 -0.731974 9 -> 8 17 -0.637039 8 -> 9 18 0.137977 9 -> 9 STATE # 2 ENERGY = 0.671598 EV SYMMETRY OF STATE = A S-SQUARED = 1.8930 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.681479 8 -> 8 9 -0.173702 9 -> 8 17 -0.151140 8 -> 9 18 -0.693176 9 -> 9 STATE # 3 ENERGY = 3.047964 EV SYMMETRY OF STATE = A S-SQUARED = 0.0646 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.056410 5 -> 8 6 -0.068235 6 -> 8 7 -0.127152 7 -> 8 8 0.678738 8 -> 8 9 0.100144 9 -> 8 15 0.144505 6 -> 9 17 -0.062159 8 -> 9 18 -0.679103 9 -> 9 45 -0.064842 9 -> 12 53 0.056149 8 -> 13 89 -0.050676 8 -> 17 90 -0.052756 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.4266429822 0.000 (REFERENCE STATE) 1 A -78.4021583455 0.666 0.1132 2 A -78.4019622024 0.672 1.8930 3 A -78.3146323665 3.048 0.0646 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3146323665 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 94.99% ----------------------------------------------------------------------- SF-DFT ENERGY GRADIENT CALCULATION ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 4.288E-02 / 1.000E-10 ITER# 1 ERROR = 5.972E-03 / 1.000E-10 ITER# 2 ERROR = 1.018E-04 / 1.000E-10 ITER# 3 ERROR = 3.683E-06 / 1.000E-10 ITER# 4 ERROR = 2.657E-07 / 1.000E-10 ITER# 5 ERROR = 4.731E-08 / 1.000E-10 ITER# 6 ERROR = 4.016E-09 / 1.000E-10 ITER# 7 ERROR = 2.124E-10 / 1.000E-10 ITER# 8 ERROR = 8.970E-12 / 1.000E-10 ------------------------- Z-VECTOR CONVERGED ------------------------- ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.63 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 95.42% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 3 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -168.0155631081 TWO ELECTRON ENERGY = 57.3363148352 NUCLEAR REPULSION ENERGY = 32.3646159064 ------------------ TOTAL ENERGY = -78.3146323665 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.3363148352 NUCLEUS-ELECTRON POTENTIAL ENERGY = -245.6880258377 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.3646159064 ------------------ TOTAL POTENTIAL ENERGY = -155.9870950961 TOTAL KINETIC ENERGY = 77.6724627295 VIRIAL RATIO (V/T) = 2.0082676616 --------------------------------------- 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 0.058037 1.941130 0.882136 0.646655 0.620960 2 1.941051 0.058093 0.871435 0.645982 0.769167 3 0.000414 0.000002 0.060434 0.194901 0.370946 4 0.000416 0.000001 0.059118 0.154699 0.000184 5 0.000039 0.000372 0.060231 0.195607 0.211963 6 0.000043 0.000402 0.066645 0.162155 0.026780 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.867019 0.382171 0.485822 0.451231 2 0.272255 0.839778 0.451411 0.486234 3 0.069491 0.101228 0.017145 0.012240 4 0.102540 0.488681 0.015829 0.018119 5 0.323486 0.006630 0.011004 0.016335 6 0.365209 0.181512 0.018789 0.015839 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.032440 0.026907 2 C 0.052601 0.047597 3 H -0.017555 -0.015192 4 H -0.020629 -0.018142 5 H -0.020402 -0.017769 6 H -0.026455 -0.023402 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99354 1.98032 2 C 1 S 0.67794 0.36116 3 C 1 X 0.72249 0.64052 4 C 1 Y 0.64426 0.60016 5 C 1 Z 0.64176 0.60132 6 C 1 S 0.59180 0.34354 7 C 1 X 0.21723 0.37847 8 C 1 Y 0.47142 0.54362 9 C 1 Z 0.48793 0.55271 10 C 1 XX 0.01517 0.18400 11 C 1 YY -0.00505 0.13219 12 C 1 ZZ -0.00764 0.12843 13 C 1 XY 0.01071 0.02055 14 C 1 XZ 0.01031 0.01981 15 C 1 YZ 0.00490 0.00699 16 C 2 S 1.99382 1.98079 17 C 2 S 0.71441 0.37775 18 C 2 X 0.77052 0.67907 19 C 2 Y 0.57298 0.52432 20 C 2 Z 0.56745 0.51981 21 C 2 S 0.61946 0.34752 22 C 2 X 0.25176 0.38637 23 C 2 Y 0.38420 0.45504 24 C 2 Z 0.38481 0.45517 25 C 2 XX 0.01276 0.18418 26 C 2 YY -0.00673 0.13617 27 C 2 ZZ -0.00765 0.13458 28 C 2 XY 0.01518 0.02858 29 C 2 XZ 0.01514 0.02853 30 C 2 YZ 0.00453 0.00630 31 H 3 S 0.52008 0.47449 32 H 3 S 0.28653 0.34744 33 H 4 S 0.50780 0.46846 34 H 4 S 0.30682 0.35999 35 H 5 S 0.50647 0.45862 36 H 5 S 0.29667 0.34758 37 H 6 S 0.50125 0.45591 38 H 6 S 0.30496 0.34953 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3205281 2 0.5733439 5.1314866 3 -0.0559558 0.3374558 0.5960013 4 -0.0633157 0.3407016 -0.0727813 0.6069700 5 0.3526946 -0.0400414 0.0007798 0.0015620 0.5403846 6 0.3494759 -0.0502874 0.0011154 0.0014770 -0.0522484 6 6 0.5566776 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.476771 -0.476771 6.493793 -0.493793 2 C 6.292659 -0.292659 6.244174 -0.244174 3 H 0.806615 0.193385 0.821933 0.178067 4 H 0.814614 0.185386 0.828449 0.171551 5 H 0.803131 0.196869 0.806209 0.193791 6 H 0.806210 0.193790 0.805441 0.194559 ------------------------------- 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 1.393 1 5 1.081 0.867 1 6 1.093 0.849 2 3 1.079 0.857 2 4 1.117 0.856 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.837 3.068 0.769 2 C 3.864 3.093 0.771 3 H 0.904 0.827 0.078 4 H 0.909 0.821 0.088 5 H 0.919 0.845 0.074 6 H 0.917 0.828 0.088 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.0000624 58.88486 58.88480 2 C 6.0 0.0009467 58.96381 58.96286 3 H 1.0 -0.0065381 0.20548 0.21202 4 H 1.0 -0.0074889 0.19724 0.20473 5 H 1.0 -0.0084453 0.19775 0.20620 6 H 1.0 -0.0110132 0.19380 0.20481 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.317118 -0.032747 0.039577 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.584150 -0.227123 -0.049777 0.628724 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 95.42% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 95.42% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887363 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 24.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 96.31% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 84843 WORDS. USING 1060363 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 25/ 124 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9033 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 25.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 96.32% ENERGY GAP= 0.0875259790 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.041610681 0.018228065 0.007124328 2 C 0.045387643 -0.022582870 0.016783153 3 H -0.005254744 0.008966615 -0.001165760 4 H -0.010520570 0.004088272 -0.016665661 5 H 0.008429099 -0.010309416 -0.000326913 6 H 0.003569252 0.001609333 -0.005749148 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.034195440 0.012034050 -0.001559947 2 C -0.038867354 -0.017613677 0.025495678 3 H 0.004484044 0.004445619 -0.009557852 4 H -0.001983358 0.007026986 -0.010996013 5 H 0.002109384 -0.004515791 -0.005160973 6 H 0.000061844 -0.001377186 0.001779106 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.075806121 -0.006194015 -0.008684276 2 C -0.084254997 0.004969193 0.008712525 3 H 0.009738788 -0.004520996 -0.008392091 4 H 0.008537212 0.002938714 0.005669648 5 H -0.006319715 0.005793624 -0.004834060 6 H -0.003507409 -0.002986519 0.007528254 ESTIMATED Y E_X E_Y E_Z 1 C -0.003707620 0.015131058 0.002782190 2 C 0.003260144 -0.020098273 0.021139416 3 H -0.000385350 0.006706117 -0.005361806 4 H -0.006251964 0.005557629 -0.013830837 5 H 0.005269242 -0.007412603 -0.002743943 6 H 0.001815548 0.000116073 -0.001985021 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.016858036 0.381517688 0.058943383 2 C -0.040962239 -0.511601597 0.558808095 3 H 0.004514721 0.166451802 -0.150918877 4 H -0.148759152 0.147875403 -0.348721929 5 H 0.126676771 -0.182804601 -0.078034929 6 H 0.041671862 -0.001438694 -0.040075743 OVERLAP BETWEEN NORMALIZED X AND Y= -0.1702735545 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= -0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.003707620 0.015131058 0.002782190 2 C 0.003260144 -0.020098273 0.021139416 3 H -0.000385350 0.006706117 -0.005361806 4 H -0.006251964 0.005557629 -0.013830837 5 H 0.005269242 -0.007412603 -0.002743943 6 H 0.001815548 0.000116073 -0.001985021 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.114066510 -0.009320220 -0.013067349 2 C -0.126779650 0.007477212 0.013109856 3 H 0.014654088 -0.006802805 -0.012627695 4 H 0.012846060 0.004421923 0.008531197 5 H -0.009509362 0.008717746 -0.007273877 6 H -0.005277646 -0.004493857 0.011327867 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 0.114066510 -0.009320220 -0.013067349 2 C -0.126779650 0.007477212 0.013109856 3 H 0.014654088 -0.006802805 -0.012627695 4 H 0.012846060 0.004421923 0.008531197 5 H -0.009509362 0.008717746 -0.007273877 6 H -0.005277646 -0.004493857 0.011327867 NSERCH= 0 ENERGY= -78.3146324 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.1140665 -0.0093202 -0.0130673 2 C 6.0 -0.1267797 0.0074772 0.0131099 3 H 1.0 0.0146541 -0.0068028 -0.0126277 4 H 1.0 0.0128461 0.0044219 0.0085312 5 H 1.0 -0.0095094 0.0087177 -0.0072739 6 H 1.0 -0.0052776 -0.0044939 0.0113279 MAXIMUM GRADIENT = 0.1267797 RMS GRADIENT = 0.0412601 NSERCH: 0 E= -78.3146323665 GRAD. MAX= 0.1267797 R.M.S.= 0.0412601 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.752357 TRIM/QA LAMBDA FOR NON-TS MODES = -0.64258835 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 -0.0689639841 0.0056349534 0.0079004470 C 6.0 -1.3172277216 -0.0247546815 0.0491568532 H 1.0 -2.0329177808 -0.6928390614 0.6207946349 H 1.0 -2.0006686571 0.5931975299 -0.6623349150 H 1.0 0.7087863080 0.5713952986 0.5885827459 H 1.0 0.5279718356 -0.7139220390 -0.6441927660 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2493150 * 2.1726987 * 2.1274229 * 1.1234644 * 2 C 1.2493150 * 0.0000000 1.1337190 * 1.1641207 * 2.1797036 * 3 H 2.1726987 * 1.1337190 * 0.0000000 1.8169622 * 3.0193157 4 H 2.1274229 * 1.1641207 * 1.8169622 * 0.0000000 2.9843620 * 5 H 1.1234644 * 2.1797036 * 3.0193157 2.9843620 * 0.0000000 6 H 1.1398773 * 2.0881683 * 2.8563601 * 2.8465617 * 1.7901033 * 6 H 1 C 1.1398773 * 2 C 2.0881683 * 3 H 2.8563601 * 4 H 2.8465617 * 5 H 1.7901033 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 96.32% 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 = 25.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 96.32% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3723154741 -78.3723154741 0.063318392 0.048484005 2 1 -78.3846208720 -0.0123053979 0.015453849 0.019928494 3 2 -78.3849734223 -0.0003525502 0.006475620 0.007990869 4 3 -78.3851557349 -0.0001823126 0.001723160 0.002225005 5 4 -78.3851696098 -0.0000138749 0.000094350 0.000125373 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3855359452 -0.0003663354 0.000353673 0.000437535 7 6 -78.3855363664 -0.0000004212 0.000078234 0.000037919 8 7 -78.3855363675 -0.0000000012 0.000039990 0.000036621 9 8 -78.3855363728 -0.0000000053 0.000005303 0.000005138 10 9 -78.3855363728 0.0000000000 0.000001287 0.000000979 11 10 -78.3855363727 0.0000000001 0.000000443 0.000000436 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.0 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3855363727 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3706445150 TOTAL ELECTRON NUMBER = 15.9999757940 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.03 TOTAL CPU TIME = 30.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.0 SECONDS, CPU UTILIZATION IS 96.89% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29164 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.594228 EV SYMMETRY OF STATE = A S-SQUARED = 0.7194 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.650007 8 -> 8 9 0.547928 9 -> 8 17 0.484991 8 -> 9 18 -0.193445 9 -> 9 STATE # 2 ENERGY = 0.601163 EV SYMMETRY OF STATE = A S-SQUARED = 1.2896 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.396560 8 -> 8 9 0.408025 9 -> 8 17 0.361052 8 -> 9 18 0.736439 9 -> 9 STATE # 3 ENERGY = 2.312628 EV SYMMETRY OF STATE = A S-SQUARED = 0.0499 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.133081 6 -> 8 7 -0.070550 7 -> 8 8 -0.574257 8 -> 8 9 -0.535380 9 -> 8 15 -0.104306 6 -> 9 17 0.065735 8 -> 9 18 0.574441 9 -> 9 45 0.071536 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3855363727 0.000 (REFERENCE STATE) 1 A -78.3636989102 0.594 0.7194 2 A -78.3634440554 0.601 1.2896 3 A -78.3005488414 2.313 0.0499 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3636989102 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 30.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.1 SECONDS, CPU UTILIZATION IS 96.90% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.18 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.3 SECONDS, CPU UTILIZATION IS 97.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 34.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.3 SECONDS, CPU UTILIZATION IS 97.25% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888995 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 39.6 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.6 SECONDS, CPU UTILIZATION IS 97.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.12 TOTAL CPU TIME = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.7 SECONDS, CPU UTILIZATION IS 97.59% BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0689639841 0.0056349534 0.0079004470 C 6.0 -1.3172277216 -0.0247546815 0.0491568532 H 1.0 -2.0329177808 -0.6928390614 0.6207946349 H 1.0 -2.0006686571 0.5931975299 -0.6623349150 H 1.0 0.7087863080 0.5713952986 0.5885827459 H 1.0 0.5279718356 -0.7139220390 -0.6441927660 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2493150 * 2.1726987 * 2.1274229 * 1.1234644 * 2 C 1.2493150 * 0.0000000 1.1337190 * 1.1641207 * 2.1797036 * 3 H 2.1726987 * 1.1337190 * 0.0000000 1.8169622 * 3.0193157 4 H 2.1274229 * 1.1641207 * 1.8169622 * 0.0000000 2.9843620 * 5 H 1.1234644 * 2.1797036 * 3.0193157 2.9843620 * 0.0000000 6 H 1.1398773 * 2.0881683 * 2.8563601 * 2.8465617 * 1.7901033 * 6 H 1 C 1.1398773 * 2 C 2.0881683 * 3 H 2.8563601 * 4 H 2.8465617 * 5 H 1.7901033 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.7 SECONDS, CPU UTILIZATION IS 97.59% 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 = 39.7 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.7 SECONDS, CPU UTILIZATION IS 97.59% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29164 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.594228 EV SYMMETRY OF STATE = A S-SQUARED = 0.7194 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.650007 8 -> 8 9 0.547928 9 -> 8 17 0.484991 8 -> 9 18 -0.193445 9 -> 9 STATE # 2 ENERGY = 0.601163 EV SYMMETRY OF STATE = A S-SQUARED = 1.2896 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.396560 8 -> 8 9 0.408025 9 -> 8 17 0.361052 8 -> 9 18 0.736439 9 -> 9 STATE # 3 ENERGY = 2.312628 EV SYMMETRY OF STATE = A S-SQUARED = 0.0499 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.133081 6 -> 8 7 -0.070550 7 -> 8 8 -0.574257 8 -> 8 9 -0.535380 9 -> 8 15 -0.104306 6 -> 9 17 0.065735 8 -> 9 18 0.574441 9 -> 9 45 0.071536 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3855363727 0.000 (REFERENCE STATE) 1 A -78.3636989102 0.594 0.7194 2 A -78.3634440554 0.601 1.2896 3 A -78.3005488414 2.313 0.0499 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3005488414 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 39.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.8 SECONDS, CPU UTILIZATION IS 97.59% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.59 TOTAL CPU TIME = 44.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 45.4 SECONDS, CPU UTILIZATION IS 97.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 44.4 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 45.4 SECONDS, CPU UTILIZATION IS 97.83% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888995 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 49.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.7 SECONDS, CPU UTILIZATION IS 98.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 49.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 98.04% ENERGY GAP= 0.0631500688 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.242889803 0.017624711 0.013348675 2 C 0.244663212 -0.011055056 0.005040742 3 H -0.022452229 -0.007045942 0.008948760 4 H -0.021564550 0.011679661 -0.021341145 5 H 0.025903122 0.000473357 0.007713481 6 H 0.016340248 -0.011676731 -0.013710513 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.176993065 0.003452651 0.000340370 2 C 0.146272965 -0.003148080 0.021729768 3 H -0.007266646 -0.006078505 -0.003679427 4 H -0.005055322 0.009812071 -0.013892101 5 H 0.023344665 0.012118172 0.007901799 6 H 0.019697402 -0.016156309 -0.012400409 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.065896737 -0.014172061 -0.013008305 2 C -0.098390247 0.007906977 0.016689026 3 H 0.015185583 0.000967437 -0.012628187 4 H 0.016509228 -0.001867589 0.007449044 5 H -0.002558456 0.011644815 0.000188318 6 H 0.003357155 -0.004479578 0.001310104 ESTIMATED Y E_X E_Y E_Z 1 C -0.023326745 -0.371693505 -0.056724467 2 C 0.047612340 0.498730467 -0.546032279 3 H -0.005288728 -0.162000618 0.148016409 4 H 0.144373101 -0.144552030 0.339741512 5 H -0.123028014 0.177840950 0.076579056 6 H -0.040341954 0.001674737 0.038419768 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.023905745 -0.380919426 -0.058132442 2 C 0.048794141 0.511109613 -0.559585518 3 H -0.005420001 -0.166021687 0.151690371 4 H 0.147956631 -0.148140002 0.348174343 5 H -0.126081732 0.182255196 0.078479849 6 H -0.041343294 0.001716306 0.039373397 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 -0.209941434 0.010538681 0.006844522 2 C 0.195468089 -0.007101568 0.013385255 3 H -0.014859438 -0.006562224 0.002634666 4 H -0.013309936 0.010745866 -0.017616623 5 H 0.024623893 0.006295765 0.007807640 6 H 0.018018825 -0.013916520 -0.013055461 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.066567431 -0.014316303 -0.013140703 2 C -0.099391658 0.007987454 0.016858886 3 H 0.015340141 0.000977283 -0.012756716 4 H 0.016677258 -0.001886598 0.007524860 5 H -0.002584496 0.011763336 0.000190235 6 H 0.003391324 -0.004525171 0.001323438 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.068341642 -0.024442212 -0.021845030 2 C -0.015800548 0.015917063 0.042754960 3 H 0.017772591 -0.006426394 -0.022775633 4 H 0.023970815 0.004987410 0.002505117 5 H 0.017636657 0.033505362 0.009133526 6 H 0.024762127 -0.023541228 -0.009772940 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 -0.001774211 -0.038758516 -0.034985733 2 C -0.115192206 0.023904516 0.059613846 3 H 0.033112732 -0.005449111 -0.035532350 4 H 0.040648073 0.003100813 0.010029977 5 H 0.015052161 0.045268697 0.009323761 6 H 0.028153451 -0.028066399 -0.008449501 NSERCH= 1 ENERGY= -78.3005488 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0017742 -0.0387585 -0.0349857 2 C 6.0 -0.1151922 0.0239045 0.0596138 3 H 1.0 0.0331127 -0.0054491 -0.0355323 4 H 1.0 0.0406481 0.0031008 0.0100300 5 H 1.0 0.0150522 0.0452687 0.0093238 6 H 1.0 0.0281535 -0.0280664 -0.0084495 MAXIMUM GRADIENT = 0.1151922 RMS GRADIENT = 0.0396439 NSERCH: 1 E= -78.3005488414 GRAD. MAX= 0.1151922 R.M.S.= 0.0396439 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0140835251 PREDICTED ENERGY CHANGE WAS -0.0303569627 RATIO= -0.464 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.222188 TRIM/QA LAMBDA FOR NON-TS MODES = -1.32588878 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 -0.0731165244 0.0171033860 0.0180276121 C 6.0 -1.2804966265 -0.0343204502 0.0292000373 H 1.0 -2.0420837209 -0.6887506949 0.6315231695 H 1.0 -2.0139450794 0.5913514204 -0.6647633952 H 1.0 0.7071870414 0.5587861036 0.5885217655 H 1.0 0.5194349098 -0.7054577650 -0.6426021892 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2085264 * 2.1797795 * 2.1360664 * 1.1080421 * 2 C 1.2085264 * 0.0000000 1.1709342 * 1.1878540 * 2.1483721 * 3 H 2.1797795 * 1.1709342 * 0.0000000 1.8220351 * 3.0193852 4 H 2.1360664 * 1.1878540 * 1.8220351 * 0.0000000 2.9960548 * 5 H 1.1080421 * 2.1483721 * 3.0193852 2.9960548 * 0.0000000 6 H 1.1443966 * 2.0350668 * 2.8609530 * 2.8460884 * 1.7746069 * 6 H 1 C 1.1443966 * 2 C 2.0350668 * 3 H 2.8609530 * 4 H 2.8460884 * 5 H 1.7746069 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 49.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 98.04% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 49.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 98.04% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3576895736 -78.3576895736 0.022583463 0.016834834 2 1 -78.3596840578 -0.0019944842 0.010293748 0.007525119 3 2 -78.3597986727 -0.0001146150 0.004257346 0.005591647 4 3 -78.3598696130 -0.0000709403 0.000794672 0.000894990 5 4 -78.3598718536 -0.0000022406 0.000202859 0.000139261 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3603434601 -0.0004716065 0.000483272 0.000722573 7 6 -78.3603440169 -0.0000005568 0.000190365 0.000148768 8 7 -78.3603440201 -0.0000000031 0.000098138 0.000141366 9 8 -78.3603440634 -0.0000000434 0.000008401 0.000004727 10 9 -78.3603440635 -0.0000000000 0.000002041 0.000001117 11 10 -78.3603440633 0.0000000001 0.000000788 0.000000848 12 11 -78.3603440634 -0.0000000000 0.000000159 0.000000173 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3603440634 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3762583052 TOTAL ELECTRON NUMBER = 15.9999923751 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 55.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.6 SECONDS, CPU UTILIZATION IS 98.24% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29178 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.554524 EV SYMMETRY OF STATE = A S-SQUARED = 1.0777 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.994648 8 -> 8 9 -0.051608 9 -> 8 STATE # 2 ENERGY = 0.585012 EV SYMMETRY OF STATE = A S-SQUARED = 0.9325 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 9 -0.055781 9 -> 8 18 -0.994712 9 -> 9 STATE # 3 ENERGY = 1.992615 EV SYMMETRY OF STATE = A S-SQUARED = 0.0406 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.160836 6 -> 8 8 -0.057065 8 -> 8 9 -0.971171 9 -> 8 17 -0.101192 8 -> 9 18 0.057350 9 -> 9 45 0.085002 9 -> 12 81 0.065595 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3603440634 0.000 (REFERENCE STATE) 1 A -78.3399656714 0.555 1.0777 2 A -78.3388452814 0.585 0.9325 3 A -78.2871168169 1.993 0.0406 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3399656714 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 55.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.6 SECONDS, CPU UTILIZATION IS 98.23% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.17 TOTAL CPU TIME = 59.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.8 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 59.8 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 60.8 SECONDS, CPU UTILIZATION IS 98.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2889427 WORDS. STEP CPU TIME = 5.26 TOTAL CPU TIME = 65.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.1 SECONDS, CPU UTILIZATION IS 98.46% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 65.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.2 SECONDS, CPU UTILIZATION IS 98.46% BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0731165244 0.0171033860 0.0180276121 C 6.0 -1.2804966265 -0.0343204502 0.0292000373 H 1.0 -2.0420837209 -0.6887506949 0.6315231695 H 1.0 -2.0139450794 0.5913514204 -0.6647633952 H 1.0 0.7071870414 0.5587861036 0.5885217655 H 1.0 0.5194349098 -0.7054577650 -0.6426021892 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2085264 * 2.1797795 * 2.1360664 * 1.1080421 * 2 C 1.2085264 * 0.0000000 1.1709342 * 1.1878540 * 2.1483721 * 3 H 2.1797795 * 1.1709342 * 0.0000000 1.8220351 * 3.0193852 4 H 2.1360664 * 1.1878540 * 1.8220351 * 0.0000000 2.9960548 * 5 H 1.1080421 * 2.1483721 * 3.0193852 2.9960548 * 0.0000000 6 H 1.1443966 * 2.0350668 * 2.8609530 * 2.8460884 * 1.7746069 * 6 H 1 C 1.1443966 * 2 C 2.0350668 * 3 H 2.8609530 * 4 H 2.8460884 * 5 H 1.7746069 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 65.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.2 SECONDS, CPU UTILIZATION IS 98.46% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 65.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.2 SECONDS, CPU UTILIZATION IS 98.46% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29178 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.554524 EV SYMMETRY OF STATE = A S-SQUARED = 1.0777 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.994648 8 -> 8 9 -0.051608 9 -> 8 STATE # 2 ENERGY = 0.585012 EV SYMMETRY OF STATE = A S-SQUARED = 0.9325 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 9 -0.055781 9 -> 8 18 -0.994712 9 -> 9 STATE # 3 ENERGY = 1.992615 EV SYMMETRY OF STATE = A S-SQUARED = 0.0406 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.160836 6 -> 8 8 -0.057065 8 -> 8 9 -0.971171 9 -> 8 17 -0.101192 8 -> 9 18 0.057350 9 -> 9 45 0.085002 9 -> 12 81 0.065595 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3603440634 0.000 (REFERENCE STATE) 1 A -78.3399656714 0.555 1.0777 2 A -78.3388452814 0.585 0.9325 3 A -78.2871168169 1.993 0.0406 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2871168169 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 65.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.2 SECONDS, CPU UTILIZATION IS 98.46% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.62 TOTAL CPU TIME = 69.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.9 SECONDS, CPU UTILIZATION IS 98.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 69.8 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 70.9 SECONDS, CPU UTILIZATION IS 98.56% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2889427 WORDS. STEP CPU TIME = 5.42 TOTAL CPU TIME = 75.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.2 SECONDS, CPU UTILIZATION IS 97.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 75.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.3 SECONDS, CPU UTILIZATION IS 97.47% ENERGY GAP= 0.0528488545 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.307837457 0.018419937 0.017849467 2 C 0.335460924 -0.003009191 0.000024180 3 H -0.032075934 -0.015184898 0.013307568 4 H -0.028432192 0.016670245 -0.020185255 5 H 0.020019025 -0.002956291 -0.000133474 6 H 0.012865634 -0.013939801 -0.010862485 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.249523292 0.002222433 0.004305989 2 C 0.232419472 0.000203522 0.012763986 3 H -0.015046607 -0.005888696 0.002959065 4 H -0.009547589 0.010752953 -0.011223022 5 H 0.019592999 0.008882075 0.006031735 6 H 0.022105017 -0.016172286 -0.014837753 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.058314164 -0.016197504 -0.013543478 2 C -0.103041452 0.003212713 0.012739807 3 H 0.017029327 0.009296202 -0.010348503 4 H 0.018884604 -0.005917292 0.008962234 5 H -0.000426025 0.011838366 0.006165210 6 H 0.009239383 -0.002232485 -0.003975269 ESTIMATED Y E_X E_Y E_Z 1 C 0.026946744 0.376217125 0.056873065 2 C -0.053197274 -0.505355071 0.554551272 3 H 0.006121717 0.164329084 -0.150730527 4 H -0.145580466 0.146493294 -0.344151240 5 H 0.124631820 -0.179762358 -0.077647491 6 H 0.041077459 -0.001922073 -0.038895079 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.027231763 0.380196428 0.057474620 2 C -0.053759949 -0.510700286 0.560416842 3 H 0.006186467 0.166067216 -0.152324826 4 H -0.147120292 0.148042775 -0.347791378 5 H 0.125950068 -0.181663731 -0.078468780 6 H 0.041511941 -0.001942403 -0.039306478 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 -0.278680374 0.010321185 0.011077728 2 C 0.283940198 -0.001402835 0.006394083 3 H -0.023561270 -0.010536797 0.008133316 4 H -0.018989891 0.013711599 -0.015704139 5 H 0.019806012 0.002962892 0.002949130 6 H 0.017485325 -0.015056044 -0.012850119 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.048917342 -0.013587417 -0.011361063 2 C -0.086437214 0.002695012 0.010686897 3 H 0.014285198 0.007798200 -0.008680932 4 H 0.015841513 -0.004963772 0.007518047 5 H -0.000357375 0.009930716 0.005171739 6 H 0.007750536 -0.001872739 -0.003334689 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.107334160 -0.035776843 -0.028471398 2 C -0.018851273 0.006061643 0.045966383 3 H 0.026469688 0.017402275 -0.022842864 4 H 0.035897843 -0.003093703 0.009272298 5 H 0.019040760 0.037025918 0.020750792 6 H 0.044777142 -0.021619289 -0.024675211 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 -0.058416818 -0.049364260 -0.039832461 2 C -0.105288487 0.008756656 0.056653280 3 H 0.040754886 0.025200475 -0.031523795 4 H 0.051739356 -0.008057475 0.016790346 5 H 0.018683384 0.046956633 0.025922531 6 H 0.052527678 -0.023492029 -0.028009900 NSERCH= 2 ENERGY= -78.2871168 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0584168 -0.0493643 -0.0398325 2 C 6.0 -0.1052885 0.0087567 0.0566533 3 H 1.0 0.0407549 0.0252005 -0.0315238 4 H 1.0 0.0517394 -0.0080575 0.0167903 5 H 1.0 0.0186834 0.0469566 0.0259225 6 H 1.0 0.0525277 -0.0234920 -0.0280099 MAXIMUM GRADIENT = 0.1052885 RMS GRADIENT = 0.0443741 NSERCH: 2 E= -78.2871168169 GRAD. MAX= 0.1052885 R.M.S.= 0.0443741 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0134320245 PREDICTED ENERGY CHANGE WAS -0.0149484619 RATIO= -0.899 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.998031 TRIM/QA LAMBDA FOR NON-TS MODES = -3.14156395 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 -0.0666486815 0.0240812072 0.0235657511 C 6.0 -1.2646022692 -0.0361215891 0.0207755575 H 1.0 -2.0474942529 -0.6917387962 0.6356373680 H 1.0 -2.0215558559 0.5922775001 -0.6668803241 H 1.0 0.7054989484 0.5525611595 0.5855454301 H 1.0 0.5117821111 -0.7023474814 -0.6387367825 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1994686 * 2.1933488 * 2.1497034 * 1.0914780 * 2 C 1.1994686 * 0.0000000 1.1919769 * 1.2003061 * 2.1323253 * 3 H 2.1933488 * 1.1919769 * 0.0000000 1.8291864 * 3.0215498 4 H 2.1497034 * 1.2003061 * 1.8291864 * 0.0000000 3.0011624 5 H 1.0914780 * 2.1323253 * 3.0215498 3.0011624 0.0000000 6 H 1.1405812 * 2.0085704 * 2.8590274 * 2.8451093 * 1.7638562 * 6 H 1 C 1.1405812 * 2 C 2.0085704 * 3 H 2.8590274 * 4 H 2.8451093 * 5 H 1.7638562 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 75.3 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.3 SECONDS, CPU UTILIZATION IS 97.47% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262692 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 75.4 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.3 SECONDS, CPU UTILIZATION IS 97.47% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3509369100 -78.3509369100 0.009298880 0.005975966 2 1 -78.3512438540 -0.0003069440 0.004891353 0.004193533 3 2 -78.3512780457 -0.0000341917 0.001833125 0.002428603 4 3 -78.3512954763 -0.0000174306 0.000371240 0.000274539 5 4 -78.3512958117 -0.0000003353 0.000085630 0.000040378 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3517510267 -0.0004552150 0.000508476 0.000682710 7 6 -78.3517516362 -0.0000006095 0.000113513 0.000104776 8 7 -78.3517516325 0.0000000037 0.000069663 0.000086083 9 8 -78.3517516553 -0.0000000228 0.000006723 0.000007275 10 9 -78.3517516552 0.0000000001 0.000002044 0.000002406 11 10 -78.3517516551 0.0000000000 0.000001052 0.000001219 12 11 -78.3517516551 0.0000000000 0.000000242 0.000000199 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3517516551 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3777728950 TOTAL ELECTRON NUMBER = 16.0000090689 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 81.1 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.1 SECONDS, CPU UTILIZATION IS 97.65% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29176 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.537477 EV SYMMETRY OF STATE = A S-SQUARED = 1.0452 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.997056 8 -> 8 STATE # 2 ENERGY = 0.586371 EV SYMMETRY OF STATE = A S-SQUARED = 0.9653 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997509 9 -> 9 STATE # 3 ENERGY = 1.868305 EV SYMMETRY OF STATE = A S-SQUARED = 0.0379 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.153759 6 -> 8 9 -0.978190 9 -> 8 17 -0.072473 8 -> 9 45 -0.084314 9 -> 12 81 -0.062751 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3517516551 0.000 (REFERENCE STATE) 1 A -78.3319997505 0.537 1.0452 2 A -78.3302029201 0.586 0.9653 3 A -78.2830927223 1.868 0.0379 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3319997505 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 81.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.1 SECONDS, CPU UTILIZATION IS 97.65% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.12 TOTAL CPU TIME = 85.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 87.3 SECONDS, CPU UTILIZATION IS 97.76% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 85.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 87.3 SECONDS, CPU UTILIZATION IS 97.76% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2889091 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 90.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.5 SECONDS, CPU UTILIZATION IS 97.88% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 90.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.6 SECONDS, CPU UTILIZATION IS 97.88% BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0666486815 0.0240812072 0.0235657511 C 6.0 -1.2646022692 -0.0361215891 0.0207755575 H 1.0 -2.0474942529 -0.6917387962 0.6356373680 H 1.0 -2.0215558559 0.5922775001 -0.6668803241 H 1.0 0.7054989484 0.5525611595 0.5855454301 H 1.0 0.5117821111 -0.7023474814 -0.6387367825 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1994686 * 2.1933488 * 2.1497034 * 1.0914780 * 2 C 1.1994686 * 0.0000000 1.1919769 * 1.2003061 * 2.1323253 * 3 H 2.1933488 * 1.1919769 * 0.0000000 1.8291864 * 3.0215498 4 H 2.1497034 * 1.2003061 * 1.8291864 * 0.0000000 3.0011624 5 H 1.0914780 * 2.1323253 * 3.0215498 3.0011624 0.0000000 6 H 1.1405812 * 2.0085704 * 2.8590274 * 2.8451093 * 1.7638562 * 6 H 1 C 1.1405812 * 2 C 2.0085704 * 3 H 2.8590274 * 4 H 2.8451093 * 5 H 1.7638562 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 90.6 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.6 SECONDS, CPU UTILIZATION IS 97.88% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262692 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 90.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.6 SECONDS, CPU UTILIZATION IS 97.88% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29176 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.537477 EV SYMMETRY OF STATE = A S-SQUARED = 1.0452 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.997056 8 -> 8 STATE # 2 ENERGY = 0.586371 EV SYMMETRY OF STATE = A S-SQUARED = 0.9653 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997509 9 -> 9 STATE # 3 ENERGY = 1.868305 EV SYMMETRY OF STATE = A S-SQUARED = 0.0379 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.153759 6 -> 8 9 -0.978190 9 -> 8 17 -0.072473 8 -> 9 45 -0.084314 9 -> 12 81 -0.062751 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3517516551 0.000 (REFERENCE STATE) 1 A -78.3319997505 0.537 1.0452 2 A -78.3302029201 0.586 0.9653 3 A -78.2830927223 1.868 0.0379 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2830927223 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 90.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 92.7 SECONDS, CPU UTILIZATION IS 97.88% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 95.8 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.8 SECONDS, CPU UTILIZATION IS 97.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 95.8 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 97.8 SECONDS, CPU UTILIZATION IS 97.98% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2889091 WORDS. STEP CPU TIME = 5.39 TOTAL CPU TIME = 101.2 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.2 SECONDS, CPU UTILIZATION IS 98.07% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 101.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.3 SECONDS, CPU UTILIZATION IS 98.07% ENERGY GAP= 0.0489070282 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.315373913 0.020685617 0.020472292 2 C 0.362119876 0.000230885 -0.000740227 3 H -0.036826167 -0.018265866 0.016313055 4 H -0.032107105 0.018273934 -0.021009191 5 H 0.013005475 -0.008041047 -0.005686853 6 H 0.009181834 -0.012883523 -0.009349076 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.257004850 0.003655096 0.007064965 2 C 0.257836540 0.001622663 0.009216671 3 H -0.019842766 -0.007002625 0.006740073 4 H -0.013778825 0.012228743 -0.010914888 5 H 0.012478967 0.003857741 0.001380491 6 H 0.020310933 -0.014361618 -0.013487312 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.058369063 -0.017030521 -0.013407327 2 C -0.104283336 0.001391778 0.009956898 3 H 0.016983402 0.011263241 -0.009572982 4 H 0.018328281 -0.006045191 0.010094303 5 H -0.000526508 0.011898788 0.007067344 6 H 0.011129099 -0.001478095 -0.004138236 ESTIMATED Y E_X E_Y E_Z 1 C -0.030865843 -0.378908017 -0.056584700 2 C 0.060177328 0.510131537 -0.560811826 3 H -0.007248988 -0.166530182 0.152863611 4 H 0.145831222 -0.147565508 0.346979608 5 H -0.125832753 0.180791289 0.078026039 6 H -0.042060966 0.002080881 0.039527267 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.030887103 -0.379169010 -0.056623676 2 C 0.060218778 0.510482917 -0.561198115 3 H -0.007253981 -0.166644889 0.152968904 4 H 0.145931671 -0.147667151 0.347218609 5 H -0.125919427 0.180915819 0.078079784 6 H -0.042089938 0.002082315 0.039554494 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 -0.286189381 0.012170357 0.013768628 2 C 0.309978208 0.000926774 0.004238222 3 H -0.028334467 -0.012634246 0.011526564 4 H -0.022942965 0.015251338 -0.015962039 5 H 0.012742221 -0.002091653 -0.002153181 6 H 0.014746383 -0.013622571 -0.011418194 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.044899441 -0.013100448 -0.010313365 2 C -0.080218241 0.001070602 0.007659180 3 H 0.013064202 0.008664063 -0.007363859 4 H 0.014098729 -0.004650164 0.007764877 5 H -0.000405007 0.009152947 0.005436438 6 H 0.008560876 -0.001137000 -0.003183270 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.103216880 -0.037378395 -0.027630064 2 C -0.016973909 0.000235553 0.040946739 3 H 0.024887141 0.024261802 -0.019944581 4 H 0.032973021 -0.002207316 0.012195555 5 H 0.012339390 0.033357241 0.019192287 6 H 0.049991236 -0.018268885 -0.024759936 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 -0.058317439 -0.050478843 -0.037943430 2 C -0.097192150 0.001306155 0.048605919 3 H 0.037951344 0.032925864 -0.027308440 4 H 0.047071750 -0.006857479 0.019960432 5 H 0.011934383 0.042510188 0.024628725 6 H 0.058552112 -0.019405886 -0.027943206 NSERCH= 3 ENERGY= -78.2830927 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0583174 -0.0504788 -0.0379434 2 C 6.0 -0.0971921 0.0013062 0.0486059 3 H 1.0 0.0379513 0.0329259 -0.0273084 4 H 1.0 0.0470717 -0.0068575 0.0199604 5 H 1.0 0.0119344 0.0425102 0.0246287 6 H 1.0 0.0585521 -0.0194059 -0.0279432 MAXIMUM GRADIENT = 0.0971921 RMS GRADIENT = 0.0423429 NSERCH: 3 E= -78.2830927223 GRAD. MAX= 0.0971921 R.M.S.= 0.0423429 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0040240946 PREDICTED ENERGY CHANGE WAS -0.0086097183 RATIO= -0.467 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.537331 TRIM/QA LAMBDA FOR NON-TS MODES = -2.97995672 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 -0.0597939373 0.0316123765 0.0291410615 C 6.0 -1.2492247685 -0.0367837326 0.0131939240 H 1.0 -2.0527464898 -0.6961708960 0.6393099719 H 1.0 -2.0287802193 0.5931098888 -0.6696627291 H 1.0 0.7047805313 0.5466765712 0.5825487728 H 1.0 0.5027448837 -0.6997322079 -0.6346240011 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1915024 * 2.2076763 * 2.1634494 * 1.0752327 * 2 C 1.1915024 * 0.0000000 1.2134496 * 1.2127514 * 2.1172453 * 3 H 2.2076763 * 1.2134496 * 0.0000000 1.8374517 * 3.0252020 4 H 2.1634494 * 1.2127514 * 1.8374517 * 0.0000000 3.0070823 5 H 1.0752327 * 2.1172453 * 3.0252020 3.0070823 0.0000000 6 H 1.1366173 * 1.9820612 * 2.8554258 * 2.8427606 * 1.7538138 * 6 H 1 C 1.1366173 * 2 C 1.9820612 * 3 H 2.8554258 * 4 H 2.8427606 * 5 H 1.7538138 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 101.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.3 SECONDS, CPU UTILIZATION IS 98.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262741 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 101.3 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 103.3 SECONDS, CPU UTILIZATION IS 98.07% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3418830450 -78.3418830450 0.009555404 0.005971804 2 1 -78.3421734038 -0.0002903588 0.004792080 0.004016533 3 2 -78.3422074709 -0.0000340671 0.001854066 0.002323801 4 3 -78.3422248824 -0.0000174115 0.000411719 0.000270638 5 4 -78.3422252467 -0.0000003643 0.000072815 0.000043456 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3426428481 -0.0004176014 0.000553686 0.000648831 7 6 -78.3426434951 -0.0000006469 0.000123876 0.000097565 8 7 -78.3426434920 0.0000000031 0.000062904 0.000070985 9 8 -78.3426435125 -0.0000000205 0.000007804 0.000008945 10 9 -78.3426435124 0.0000000001 0.000001605 0.000001480 11 10 -78.3426435123 0.0000000001 0.000000721 0.000000650 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.0 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3426435123 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3790856477 TOTAL ELECTRON NUMBER = 16.0000301738 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.02 TOTAL CPU TIME = 106.3 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 108.3 SECONDS, CPU UTILIZATION IS 98.16% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29178 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.520621 EV SYMMETRY OF STATE = A S-SQUARED = 1.0291 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.997179 8 -> 8 STATE # 2 ENERGY = 0.588536 EV SYMMETRY OF STATE = A S-SQUARED = 0.9819 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997844 9 -> 9 STATE # 3 ENERGY = 1.746216 EV SYMMETRY OF STATE = A S-SQUARED = 0.0354 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.146323 6 -> 8 9 -0.980822 9 -> 8 17 -0.055831 8 -> 9 45 -0.082766 9 -> 12 81 0.059680 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3426435123 0.000 (REFERENCE STATE) 1 A -78.3235110506 0.521 1.0291 2 A -78.3210152078 0.589 0.9819 3 A -78.2784712390 1.746 0.0354 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3235110506 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 106.4 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 108.4 SECONDS, CPU UTILIZATION IS 98.16% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.72 TOTAL CPU TIME = 110.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 112.1 SECONDS, CPU UTILIZATION IS 98.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 110.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 112.1 SECONDS, CPU UTILIZATION IS 98.22% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888515 WORDS. STEP CPU TIME = 5.26 TOTAL CPU TIME = 115.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.4 SECONDS, CPU UTILIZATION IS 98.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 115.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 98.24% BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0597939373 0.0316123765 0.0291410615 C 6.0 -1.2492247685 -0.0367837326 0.0131939240 H 1.0 -2.0527464898 -0.6961708960 0.6393099719 H 1.0 -2.0287802193 0.5931098888 -0.6696627291 H 1.0 0.7047805313 0.5466765712 0.5825487728 H 1.0 0.5027448837 -0.6997322079 -0.6346240011 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1915024 * 2.2076763 * 2.1634494 * 1.0752327 * 2 C 1.1915024 * 0.0000000 1.2134496 * 1.2127514 * 2.1172453 * 3 H 2.2076763 * 1.2134496 * 0.0000000 1.8374517 * 3.0252020 4 H 2.1634494 * 1.2127514 * 1.8374517 * 0.0000000 3.0070823 5 H 1.0752327 * 2.1172453 * 3.0252020 3.0070823 0.0000000 6 H 1.1366173 * 1.9820612 * 2.8554258 * 2.8427606 * 1.7538138 * 6 H 1 C 1.1366173 * 2 C 1.9820612 * 3 H 2.8554258 * 4 H 2.8427606 * 5 H 1.7538138 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 115.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 98.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262741 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 115.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.5 SECONDS, CPU UTILIZATION IS 98.24% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29178 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.520621 EV SYMMETRY OF STATE = A S-SQUARED = 1.0291 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.997179 8 -> 8 STATE # 2 ENERGY = 0.588536 EV SYMMETRY OF STATE = A S-SQUARED = 0.9819 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997844 9 -> 9 STATE # 3 ENERGY = 1.746216 EV SYMMETRY OF STATE = A S-SQUARED = 0.0354 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.146323 6 -> 8 9 -0.980822 9 -> 8 17 -0.055831 8 -> 9 45 -0.082766 9 -> 12 81 0.059680 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3426435123 0.000 (REFERENCE STATE) 1 A -78.3235110506 0.521 1.0291 2 A -78.3210152078 0.589 0.9819 3 A -78.2784712390 1.746 0.0354 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2784712390 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 115.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.6 SECONDS, CPU UTILIZATION IS 98.24% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.12 TOTAL CPU TIME = 120.6 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.7 SECONDS, CPU UTILIZATION IS 98.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 120.6 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.7 SECONDS, CPU UTILIZATION IS 98.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888515 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 126.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.0 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 126.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.1 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0450398116 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.320460143 0.023260324 0.023183058 2 C 0.386197172 0.003153497 -0.000682036 3 H -0.040886433 -0.020844337 0.018921122 4 H -0.035522002 0.019624840 -0.021985878 5 H 0.005339155 -0.013513583 -0.011516115 6 H 0.005332251 -0.011680741 -0.007920151 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.261801963 0.005085503 0.009805080 2 C 0.280895806 0.003253857 0.006740950 3 H -0.024089532 -0.008090625 0.009875053 4 H -0.017963519 0.013697217 -0.010691016 5 H 0.004586001 -0.001390723 -0.003890607 6 H 0.018373207 -0.012555229 -0.011839460 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.058658180 -0.018174821 -0.013377978 2 C -0.105301366 0.000100360 0.007422986 3 H 0.016796902 0.012753712 -0.009046069 4 H 0.017558483 -0.005927623 0.011294862 5 H -0.000753154 0.012122860 0.007625508 6 H 0.013040956 -0.000874488 -0.003919308 ESTIMATED Y E_X E_Y E_Z 1 C 0.035473664 0.377615924 0.055534879 2 C -0.068410433 -0.510090603 0.561672818 3 H 0.008589473 0.167441003 -0.153639274 4 H -0.144405321 0.147108627 -0.346230277 5 H 0.125808207 -0.179877210 -0.077479156 6 H 0.042944411 -0.002197742 -0.039858990 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.035491522 0.377806022 0.055562836 2 C -0.068444872 -0.510347391 0.561955574 3 H 0.008593797 0.167525295 -0.153716619 4 H -0.144478017 0.147182684 -0.346404575 5 H 0.125871540 -0.179967763 -0.077518160 6 H 0.042966030 -0.002198848 -0.039879055 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 -0.291131053 0.014172914 0.016494069 2 C 0.333546489 0.003203677 0.003029457 3 H -0.032487982 -0.014467481 0.014398087 4 H -0.026742760 0.016661028 -0.016338447 5 H 0.004962578 -0.007452153 -0.007703361 6 H 0.011852729 -0.012117985 -0.009879806 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.041156276 -0.012751980 -0.009386377 2 C -0.073882484 0.000070416 0.005208182 3 H 0.011785192 0.008948373 -0.006346984 4 H 0.012319539 -0.004158992 0.007924802 5 H -0.000528434 0.008505749 0.005350277 6 H 0.009149912 -0.000613566 -0.002749900 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.097609066 -0.039462176 -0.026606069 2 C -0.013935238 -0.004770221 0.036589649 3 H 0.022901939 0.030209189 -0.017858339 4 H 0.028661554 -0.000441863 0.015177317 5 H 0.004533321 0.029495290 0.016117920 6 H 0.055447489 -0.015030219 -0.023420480 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 -0.056452790 -0.052214156 -0.035992445 2 C -0.087817723 -0.004699806 0.041797831 3 H 0.034687131 0.039157562 -0.024205323 4 H 0.040981094 -0.004600854 0.023102119 5 H 0.004004886 0.038001039 0.021468198 6 H 0.064597401 -0.015643785 -0.026170380 NSERCH= 4 ENERGY= -78.2784712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0564528 -0.0522142 -0.0359924 2 C 6.0 -0.0878177 -0.0046998 0.0417978 3 H 1.0 0.0346871 0.0391576 -0.0242053 4 H 1.0 0.0409811 -0.0046009 0.0231021 5 H 1.0 0.0040049 0.0380010 0.0214682 6 H 1.0 0.0645974 -0.0156438 -0.0261704 MAXIMUM GRADIENT = 0.0878177 RMS GRADIENT = 0.0403250 NSERCH: 4 E= -78.2784712390 GRAD. MAX= 0.0878177 R.M.S.= 0.0403250 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0046214833 PREDICTED ENERGY CHANGE WAS -0.0081938001 RATIO= -0.564 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.792794 TRIM/QA LAMBDA FOR NON-TS MODES = -2.81666583 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 -0.0528878806 0.0398473641 0.0347223766 C 6.0 -1.2346468951 -0.0364686475 0.0063155419 H 1.0 -2.0577035447 -0.7018626203 0.6426355072 H 1.0 -2.0353511727 0.5936110068 -0.6731501819 H 1.0 0.7054142137 0.5412320616 0.5799411992 H 1.0 0.4921552794 -0.6976471647 -0.6305574430 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1845613 * 2.2223811 * 2.1766714 * 1.0600341 * 2 C 1.1845613 * 0.0000000 1.2349391 * 1.2246638 * 2.1039538 * 3 H 2.2223811 * 1.2349391 * 0.0000000 1.8466303 * 3.0305172 4 H 2.1766714 * 1.2246638 * 1.8466303 * 0.0000000 3.0140963 5 H 1.0600341 * 2.1039538 * 3.0305172 3.0140963 0.0000000 6 H 1.1329464 * 1.9556610 * 2.8500558 * 2.8385649 * 1.7451671 * 6 H 1 C 1.1329464 * 2 C 1.9556610 * 3 H 2.8500558 * 4 H 2.8385649 * 5 H 1.7451671 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 126.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.1 SECONDS, CPU UTILIZATION IS 98.37% 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 = 126.0 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 128.1 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3325212905 -78.3325212905 0.009666447 0.005644626 2 1 -78.3327941145 -0.0002728241 0.004573442 0.003691393 3 2 -78.3328247524 -0.0000306379 0.001846838 0.002207601 4 3 -78.3328418282 -0.0000170758 0.000465248 0.000266322 5 4 -78.3328422173 -0.0000003891 0.000063444 0.000058274 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3332080848 -0.0003658675 0.000602421 0.000604800 7 6 -78.3332087616 -0.0000006768 0.000142151 0.000086020 8 7 -78.3332087588 0.0000000028 0.000063269 0.000069438 9 8 -78.3332087819 -0.0000000232 0.000009031 0.000009813 10 9 -78.3332087819 0.0000000000 0.000003082 0.000001836 11 10 -78.3332087818 0.0000000001 0.000000789 0.000001119 12 11 -78.3332087818 0.0000000000 0.000000344 0.000000191 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3332087818 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3801254737 TOTAL ELECTRON NUMBER = 16.0000540181 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.80 TOTAL CPU TIME = 131.8 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.0 SECONDS, CPU UTILIZATION IS 98.40% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29163 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.504500 EV SYMMETRY OF STATE = A S-SQUARED = 1.0205 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.997057 8 -> 8 STATE # 2 ENERGY = 0.591133 EV SYMMETRY OF STATE = A S-SQUARED = 0.9909 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997915 9 -> 9 STATE # 3 ENERGY = 1.626810 EV SYMMETRY OF STATE = A S-SQUARED = 0.0330 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.139004 6 -> 8 9 -0.982581 9 -> 8 45 -0.080492 9 -> 12 81 0.056578 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3332087818 0.000 (REFERENCE STATE) 1 A -78.3146687605 0.504 1.0205 2 A -78.3114850530 0.591 0.9909 3 A -78.2734246013 1.627 0.0330 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3146687605 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 131.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 134.1 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 3.75 TOTAL CPU TIME = 135.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.8 SECONDS, CPU UTILIZATION IS 97.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 135.7 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.8 SECONDS, CPU UTILIZATION IS 97.75% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888771 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 140.9 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 144.1 SECONDS, CPU UTILIZATION IS 97.82% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 141.0 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 144.1 SECONDS, CPU UTILIZATION IS 97.82% BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0528878806 0.0398473641 0.0347223766 C 6.0 -1.2346468951 -0.0364686475 0.0063155419 H 1.0 -2.0577035447 -0.7018626203 0.6426355072 H 1.0 -2.0353511727 0.5936110068 -0.6731501819 H 1.0 0.7054142137 0.5412320616 0.5799411992 H 1.0 0.4921552794 -0.6976471647 -0.6305574430 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1845613 * 2.2223811 * 2.1766714 * 1.0600341 * 2 C 1.1845613 * 0.0000000 1.2349391 * 1.2246638 * 2.1039538 * 3 H 2.2223811 * 1.2349391 * 0.0000000 1.8466303 * 3.0305172 4 H 2.1766714 * 1.2246638 * 1.8466303 * 0.0000000 3.0140963 5 H 1.0600341 * 2.1039538 * 3.0305172 3.0140963 0.0000000 6 H 1.1329464 * 1.9556610 * 2.8500558 * 2.8385649 * 1.7451671 * 6 H 1 C 1.1329464 * 2 C 1.9556610 * 3 H 2.8500558 * 4 H 2.8385649 * 5 H 1.7451671 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 141.0 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 144.1 SECONDS, CPU UTILIZATION IS 97.82% 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 = 141.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.1 SECONDS, CPU UTILIZATION IS 97.82% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29163 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.504500 EV SYMMETRY OF STATE = A S-SQUARED = 1.0205 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.997057 8 -> 8 STATE # 2 ENERGY = 0.591133 EV SYMMETRY OF STATE = A S-SQUARED = 0.9909 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997915 9 -> 9 STATE # 3 ENERGY = 1.626810 EV SYMMETRY OF STATE = A S-SQUARED = 0.0330 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.139004 6 -> 8 9 -0.982581 9 -> 8 45 -0.080492 9 -> 12 81 0.056578 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3332087818 0.000 (REFERENCE STATE) 1 A -78.3146687605 0.504 1.0205 2 A -78.3114850530 0.591 0.9909 3 A -78.2734246013 1.627 0.0330 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2734246013 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 141.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.2 SECONDS, CPU UTILIZATION IS 97.82% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.10 TOTAL CPU TIME = 146.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.3 SECONDS, CPU UTILIZATION IS 97.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 146.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.3 SECONDS, CPU UTILIZATION IS 97.90% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888771 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 151.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.7 SECONDS, CPU UTILIZATION IS 97.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 151.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.7 SECONDS, CPU UTILIZATION IS 97.96% ENERGY GAP= 0.0412441592 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.323469056 0.026023640 0.025891727 2 C 0.407462974 0.005769186 0.000111284 3 H -0.044203185 -0.022972799 0.021078327 4 H -0.038584619 0.020729569 -0.023050512 5 H -0.002615222 -0.019057719 -0.017378131 6 H 0.001409108 -0.010491879 -0.006652696 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.264513340 0.006299459 0.012394380 2 C 0.301252799 0.005103347 0.005255918 3 H -0.027674452 -0.009098170 0.012368050 4 H -0.021906983 0.015092230 -0.010503517 5 H -0.003646624 -0.006523948 -0.009430851 6 H 0.016488600 -0.010872919 -0.010083979 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.058955717 -0.019724181 -0.013497348 2 C -0.106210175 -0.000665840 0.005144634 3 H 0.016528733 0.013874629 -0.008710277 4 H 0.016677636 -0.005637339 0.012546994 5 H -0.001031402 0.012533771 0.007947279 6 H 0.015079492 -0.000381040 -0.003431283 ESTIMATED Y E_X E_Y E_Z 1 C -0.041128831 -0.375870017 -0.054246156 2 C 0.078562492 0.510089206 -0.562397501 3 H -0.010208817 -0.168673165 0.154513800 4 H 0.142715044 -0.146539597 0.345147082 5 H -0.125737645 0.178711497 0.076745322 6 H -0.044202243 0.002282077 0.040237454 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.041145714 -0.376024308 -0.054268424 2 C 0.078594742 0.510298593 -0.562628361 3 H -0.010213008 -0.168742404 0.154577226 4 H 0.142773627 -0.146599750 0.345288762 5 H -0.125789259 0.178784856 0.076776825 6 H -0.044220388 0.002283014 0.040253971 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 -0.293991198 0.016161550 0.019143053 2 C 0.354357886 0.005436267 0.002683601 3 H -0.035938819 -0.016035484 0.016723189 4 H -0.030245801 0.017910900 -0.016777015 5 H -0.003130923 -0.012790833 -0.013404491 6 H 0.008948854 -0.010682399 -0.008368337 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.037493237 -0.012543710 -0.008583718 2 C -0.067544991 -0.000423445 0.003271761 3 H 0.010511545 0.008823653 -0.005539352 4 H 0.010606241 -0.003585099 0.007979335 5 H -0.000655926 0.007970926 0.005054119 6 H 0.009589892 -0.000242325 -0.002182145 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.091852675 -0.042369125 -0.025648317 2 C -0.009903952 -0.008744804 0.033369177 3 H 0.020701557 0.035247773 -0.016606847 4 H 0.023332395 0.002095494 0.017979780 5 H -0.003714860 0.025806588 0.011922747 6 H 0.061437534 -0.012035925 -0.021016540 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 -0.054359437 -0.054912835 -0.034232035 2 C -0.077448943 -0.009168249 0.036640938 3 H 0.031213103 0.044071426 -0.022146199 4 H 0.033938637 -0.001489605 0.025959115 5 H -0.004370786 0.033777514 0.016976867 6 H 0.071027426 -0.012278250 -0.023198685 NSERCH= 5 ENERGY= -78.2734246 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0543594 -0.0549128 -0.0342320 2 C 6.0 -0.0774489 -0.0091682 0.0366409 3 H 1.0 0.0312131 0.0440714 -0.0221462 4 H 1.0 0.0339386 -0.0014896 0.0259591 5 H 1.0 -0.0043708 0.0337775 0.0169769 6 H 1.0 0.0710274 -0.0122782 -0.0231987 MAXIMUM GRADIENT = 0.0774489 RMS GRADIENT = 0.0387185 NSERCH: 5 E= -78.2734246013 GRAD. MAX= 0.0774489 R.M.S.= 0.0387185 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0050466377 PREDICTED ENERGY CHANGE WAS -0.0077734974 RATIO= -0.649 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.743159 TRIM/QA LAMBDA FOR NON-TS MODES = -2.69814942 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 -0.0460289936 0.0488846263 0.0402564010 C 6.0 -1.2213248451 -0.0353491517 0.0000312588 H 1.0 -2.0622303390 -0.7086090868 0.6457166625 H 1.0 -2.0409362647 0.5935957092 -0.6773222801 H 1.0 0.7075559588 0.5362847375 0.5780214141 H 1.0 0.4799444836 -0.6960948344 -0.6267964563 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1789969 * 2.2372856 * 2.1889003 * 1.0462506 * 2 C 1.1789969 * 0.0000000 1.2559103 * 1.2353713 * 2.0931840 * 3 H 2.2372856 * 1.2559103 * 0.0000000 1.8565082 * 3.0374429 4 H 2.1889003 * 1.2353713 * 1.8565082 * 0.0000000 3.0221485 5 H 1.0462506 * 2.0931840 * 3.0374429 3.0221485 0.0000000 6 H 1.1298681 * 1.9297189 * 2.8429033 * 2.8320830 * 1.7384339 * 6 H 1 C 1.1298681 * 2 C 1.9297189 * 3 H 2.8429033 * 4 H 2.8320830 * 5 H 1.7384339 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 151.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.7 SECONDS, CPU UTILIZATION IS 97.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262743 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 151.6 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.8 SECONDS, CPU UTILIZATION IS 97.96% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3234154209 -78.3234154209 0.009464406 0.005125698 2 1 -78.3236648555 -0.0002494346 0.004181870 0.003218994 3 2 -78.3236890921 -0.0000242366 0.001793629 0.002058642 4 3 -78.3237052554 -0.0000161634 0.000501699 0.000253796 5 4 -78.3237056409 -0.0000003854 0.000070285 0.000072818 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3240127863 -0.0003071455 0.000643729 0.000563983 7 6 -78.3240134779 -0.0000006916 0.000173547 0.000082054 8 7 -78.3240134751 0.0000000028 0.000067507 0.000104559 9 8 -78.3240135049 -0.0000000298 0.000010037 0.000010226 10 9 -78.3240135048 0.0000000000 0.000003592 0.000002773 11 10 -78.3240135049 -0.0000000000 0.000001201 0.000001499 12 11 -78.3240135048 0.0000000001 0.000000389 0.000000193 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3240135048 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3807673413 TOTAL ELECTRON NUMBER = 16.0000773643 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.79 TOTAL CPU TIME = 157.4 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.6 SECONDS, CPU UTILIZATION IS 98.03% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29150 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.489957 EV SYMMETRY OF STATE = A S-SQUARED = 1.0165 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996902 8 -> 8 STATE # 2 ENERGY = 0.594122 EV SYMMETRY OF STATE = A S-SQUARED = 0.9954 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997936 9 -> 9 STATE # 3 ENERGY = 1.512582 EV SYMMETRY OF STATE = A S-SQUARED = 0.0309 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.132128 6 -> 8 9 -0.983947 9 -> 8 45 0.077779 9 -> 12 81 0.053645 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3240135048 0.000 (REFERENCE STATE) 1 A -78.3060079012 0.490 1.0165 2 A -78.3021799062 0.594 0.9954 3 A -78.2684271529 1.513 0.0309 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3060079012 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 157.5 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 160.6 SECONDS, CPU UTILIZATION IS 98.03% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.21 TOTAL CPU TIME = 161.7 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.8 SECONDS, CPU UTILIZATION IS 98.08% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 161.7 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 164.8 SECONDS, CPU UTILIZATION IS 98.08% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888435 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 167.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.2 SECONDS, CPU UTILIZATION IS 98.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 167.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.2 SECONDS, CPU UTILIZATION IS 98.13% BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0460289936 0.0488846263 0.0402564010 C 6.0 -1.2213248451 -0.0353491517 0.0000312588 H 1.0 -2.0622303390 -0.7086090868 0.6457166625 H 1.0 -2.0409362647 0.5935957092 -0.6773222801 H 1.0 0.7075559588 0.5362847375 0.5780214141 H 1.0 0.4799444836 -0.6960948344 -0.6267964563 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1789969 * 2.2372856 * 2.1889003 * 1.0462506 * 2 C 1.1789969 * 0.0000000 1.2559103 * 1.2353713 * 2.0931840 * 3 H 2.2372856 * 1.2559103 * 0.0000000 1.8565082 * 3.0374429 4 H 2.1889003 * 1.2353713 * 1.8565082 * 0.0000000 3.0221485 5 H 1.0462506 * 2.0931840 * 3.0374429 3.0221485 0.0000000 6 H 1.1298681 * 1.9297189 * 2.8429033 * 2.8320830 * 1.7384339 * 6 H 1 C 1.1298681 * 2 C 1.9297189 * 3 H 2.8429033 * 4 H 2.8320830 * 5 H 1.7384339 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 167.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.2 SECONDS, CPU UTILIZATION IS 98.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262743 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 167.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.3 SECONDS, CPU UTILIZATION IS 98.13% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29150 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.489957 EV SYMMETRY OF STATE = A S-SQUARED = 1.0165 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996902 8 -> 8 STATE # 2 ENERGY = 0.594122 EV SYMMETRY OF STATE = A S-SQUARED = 0.9954 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997936 9 -> 9 STATE # 3 ENERGY = 1.512582 EV SYMMETRY OF STATE = A S-SQUARED = 0.0309 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.132128 6 -> 8 9 -0.983947 9 -> 8 45 0.077779 9 -> 12 81 0.053645 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3240135048 0.000 (REFERENCE STATE) 1 A -78.3060079012 0.490 1.0165 2 A -78.3021799062 0.594 0.9954 3 A -78.2684271529 1.513 0.0309 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2684271529 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 167.1 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 170.3 SECONDS, CPU UTILIZATION IS 98.13% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 172.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 175.5 SECONDS, CPU UTILIZATION IS 98.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 172.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 175.5 SECONDS, CPU UTILIZATION IS 98.18% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888435 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 177.6 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.8 SECONDS, CPU UTILIZATION IS 98.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 177.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.9 SECONDS, CPU UTILIZATION IS 98.22% ENERGY GAP= 0.0375807484 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.323773493 0.028920581 0.028579879 2 C 0.424840766 0.008043063 0.001479839 3 H -0.046780752 -0.024733958 0.022768634 4 H -0.041231813 0.021627196 -0.024141725 5 H -0.010549727 -0.024377558 -0.023088096 6 H -0.002504980 -0.009479323 -0.005598531 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.264522297 0.007238014 0.014804875 2 C 0.317699713 0.007065514 0.004583680 3 H -0.030573149 -0.009992183 0.014336938 4 H -0.025478861 0.016371080 -0.010387254 5 H -0.011888491 -0.011327785 -0.014943028 6 H 0.014763085 -0.009354639 -0.008395213 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.059251195 -0.021682567 -0.013775004 2 C -0.107141053 -0.000977549 0.003103841 3 H 0.016207603 0.014741776 -0.008431695 4 H 0.015752952 -0.005256116 0.013754472 5 H -0.001338764 0.013049773 0.008145068 6 H 0.017268065 0.000124684 -0.002796682 ESTIMATED Y E_X E_Y E_Z 1 C 0.047569898 0.373691214 0.052767633 2 C -0.090165959 -0.510130710 0.562925311 3 H 0.012014706 0.170179258 -0.155456321 4 H -0.140883507 0.145914479 -0.343754596 5 H 0.125617209 -0.177330658 -0.075872016 6 H 0.045847652 -0.002323583 -0.040610011 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.047587556 0.373829931 0.052787221 2 C -0.090199429 -0.510320075 0.563134273 3 H 0.012019166 0.170242430 -0.155514028 4 H -0.140935804 0.145968644 -0.343882200 5 H 0.125663840 -0.177396485 -0.075900181 6 H 0.045864671 -0.002324446 -0.040625086 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 -0.294147895 0.018079297 0.021692377 2 C 0.371270239 0.007554288 0.003031760 3 H -0.038676950 -0.017363070 0.018552786 4 H -0.033355337 0.018999138 -0.017264489 5 H -0.011219109 -0.017852672 -0.019015562 6 H 0.006129052 -0.009416981 -0.006996872 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.033936305 -0.012418757 -0.007889676 2 C -0.061365368 -0.000559894 0.001777735 3 H 0.009282955 0.008443398 -0.004829280 4 H 0.009022552 -0.003010457 0.007877916 5 H -0.000766781 0.007474297 0.004665113 6 H 0.009890338 0.000071413 -0.001601808 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.086081727 -0.045996117 -0.024710861 2 C -0.005093635 -0.011591215 0.031219930 3 H 0.018206805 0.039288796 -0.015642733 4 H 0.017226391 0.005173265 0.020090537 5 H -0.012011998 0.022179181 0.007044318 6 H 0.067754164 -0.009053911 -0.018001192 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 -0.052145422 -0.058414874 -0.032600537 2 C -0.066459003 -0.012151109 0.032997665 3 H 0.027489760 0.047732193 -0.020472012 4 H 0.026248943 0.002162809 0.027968453 5 H -0.012778779 0.029653479 0.011709431 6 H 0.077644501 -0.008982498 -0.019603000 NSERCH= 6 ENERGY= -78.2684272 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0521454 -0.0584149 -0.0326005 2 C 6.0 -0.0664590 -0.0121511 0.0329977 3 H 1.0 0.0274898 0.0477322 -0.0204720 4 H 1.0 0.0262489 0.0021628 0.0279685 5 H 1.0 -0.0127788 0.0296535 0.0117094 6 H 1.0 0.0776445 -0.0089825 -0.0196030 MAXIMUM GRADIENT = 0.0776445 RMS GRADIENT = 0.0376017 NSERCH: 6 E= -78.2684271529 GRAD. MAX= 0.0776445 R.M.S.= 0.0376017 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0049974484 PREDICTED ENERGY CHANGE WAS -0.0074528075 RATIO= -0.671 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.247809 TRIM/QA LAMBDA FOR NON-TS MODES = -2.63000813 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 -0.0393181013 0.0587485827 0.0456585238 C 6.0 -1.2096664377 -0.0336521018 -0.0057717484 H 1.0 -2.0661854825 -0.7161305329 0.6485590593 H 1.0 -2.0452565156 0.5929411822 -0.6820102944 H 1.0 0.7112237495 0.5319134357 0.5769911692 H 1.0 0.4661827876 -0.6951085660 -0.6235197095 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1751162 * 2.2521363 * 2.1996937 * 1.0341723 * 2 C 1.1751162 * 0.0000000 1.2757549 * 1.2442381 * 2.0854966 * 3 H 2.2521363 * 1.2757549 * 0.0000000 1.8666873 * 3.0457738 4 H 2.1996937 * 1.2442381 * 1.8666873 * 0.0000000 3.0310052 5 H 1.0341723 * 2.0854966 * 3.0457738 3.0310052 0.0000000 6 H 1.1276663 * 1.9046280 * 2.8339928 * 2.8230871 * 1.7340284 * 6 H 1 C 1.1276663 * 2 C 1.9046280 * 3 H 2.8339928 * 4 H 2.8230871 * 5 H 1.7340284 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 177.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.9 SECONDS, CPU UTILIZATION IS 98.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 177.7 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 180.9 SECONDS, CPU UTILIZATION IS 98.22% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3151563320 -78.3151563320 0.008892709 0.004928880 2 1 -78.3153788872 -0.0002225552 0.003602983 0.002574935 3 2 -78.3153950241 -0.0000161369 0.001675642 0.001836763 4 3 -78.3154095256 -0.0000145015 0.000507205 0.000229238 5 4 -78.3154098682 -0.0000003427 0.000083900 0.000085539 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3156574485 -0.0002475803 0.000679442 0.000538184 7 6 -78.3156581354 -0.0000006869 0.000194416 0.000096205 8 7 -78.3156581335 0.0000000019 0.000079547 0.000120283 9 8 -78.3156581674 -0.0000000339 0.000011108 0.000010529 10 9 -78.3156581674 0.0000000000 0.000003932 0.000003350 11 10 -78.3156581675 -0.0000000001 0.000001356 0.000001691 12 11 -78.3156581674 0.0000000001 0.000000417 0.000000216 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3156581674 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3809003461 TOTAL ELECTRON NUMBER = 16.0000956905 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.84 TOTAL CPU TIME = 183.6 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 186.8 SECONDS, CPU UTILIZATION IS 98.28% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29142 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.477754 EV SYMMETRY OF STATE = A S-SQUARED = 1.0158 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996750 8 -> 8 STATE # 2 ENERGY = 0.597487 EV SYMMETRY OF STATE = A S-SQUARED = 0.9966 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997941 9 -> 9 STATE # 3 ENERGY = 1.405975 EV SYMMETRY OF STATE = A S-SQUARED = 0.0292 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.126012 6 -> 8 9 -0.985016 9 -> 8 45 0.075014 9 -> 12 81 0.051075 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3156581674 0.000 (REFERENCE STATE) 1 A -78.2981010306 0.478 1.0158 2 A -78.2937009206 0.597 0.9966 3 A -78.2639895411 1.406 0.0292 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2981010306 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 183.6 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 186.8 SECONDS, CPU UTILIZATION IS 98.28% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.24 TOTAL CPU TIME = 187.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 191.1 SECONDS, CPU UTILIZATION IS 98.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 187.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 191.1 SECONDS, CPU UTILIZATION IS 98.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888627 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 193.2 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 196.9 SECONDS, CPU UTILIZATION IS 98.10% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 193.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.0 SECONDS, CPU UTILIZATION IS 98.10% BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0393181013 0.0587485827 0.0456585238 C 6.0 -1.2096664377 -0.0336521018 -0.0057717484 H 1.0 -2.0661854825 -0.7161305329 0.6485590593 H 1.0 -2.0452565156 0.5929411822 -0.6820102944 H 1.0 0.7112237495 0.5319134357 0.5769911692 H 1.0 0.4661827876 -0.6951085660 -0.6235197095 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1751162 * 2.2521363 * 2.1996937 * 1.0341723 * 2 C 1.1751162 * 0.0000000 1.2757549 * 1.2442381 * 2.0854966 * 3 H 2.2521363 * 1.2757549 * 0.0000000 1.8666873 * 3.0457738 4 H 2.1996937 * 1.2442381 * 1.8666873 * 0.0000000 3.0310052 5 H 1.0341723 * 2.0854966 * 3.0457738 3.0310052 0.0000000 6 H 1.1276663 * 1.9046280 * 2.8339928 * 2.8230871 * 1.7340284 * 6 H 1 C 1.1276663 * 2 C 1.9046280 * 3 H 2.8339928 * 4 H 2.8230871 * 5 H 1.7340284 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 193.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.0 SECONDS, CPU UTILIZATION IS 98.10% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 193.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.0 SECONDS, CPU UTILIZATION IS 98.10% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29142 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.477754 EV SYMMETRY OF STATE = A S-SQUARED = 1.0158 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996750 8 -> 8 STATE # 2 ENERGY = 0.597487 EV SYMMETRY OF STATE = A S-SQUARED = 0.9966 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997941 9 -> 9 STATE # 3 ENERGY = 1.405975 EV SYMMETRY OF STATE = A S-SQUARED = 0.0292 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.126012 6 -> 8 9 -0.985016 9 -> 8 45 0.075014 9 -> 12 81 0.051075 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3156581674 0.000 (REFERENCE STATE) 1 A -78.2981010306 0.478 1.0158 2 A -78.2937009206 0.597 0.9966 3 A -78.2639895411 1.406 0.0292 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2639895411 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 193.4 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 197.1 SECONDS, CPU UTILIZATION IS 98.10% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.04 TOTAL CPU TIME = 198.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 202.1 SECONDS, CPU UTILIZATION IS 98.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 198.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 202.1 SECONDS, CPU UTILIZATION IS 98.15% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888627 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 203.7 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 207.5 SECONDS, CPU UTILIZATION IS 98.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 203.8 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 207.6 SECONDS, CPU UTILIZATION IS 98.19% ENERGY GAP= 0.0341114895 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.320840944 0.031891261 0.031250572 2 C 0.437392230 0.009931586 0.003193366 3 H -0.048676807 -0.026196015 0.024019309 4 H -0.043432437 0.022350046 -0.025206146 5 H -0.018122767 -0.029184855 -0.028434926 6 H -0.006319275 -0.008792023 -0.004822174 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.261269974 0.007885926 0.017052729 2 C 0.329179590 0.008986962 0.004468422 3 H -0.032815811 -0.010750907 0.015908991 4 H -0.028589632 0.017517906 -0.010360224 5 H -0.019786456 -0.015583775 -0.020140163 6 H 0.013282282 -0.008056112 -0.006929755 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.059570970 -0.024005335 -0.014197843 2 C -0.108212640 -0.000944624 0.001275057 3 H 0.015860997 0.015445108 -0.008110318 4 H 0.014842805 -0.004832140 0.014845922 5 H -0.001663689 0.013601080 0.008294763 6 H 0.019601556 0.000735910 -0.002107581 ESTIMATED Y E_X E_Y E_Z 1 C -0.054410739 -0.371148612 -0.051170837 2 C 0.102535503 0.510192464 -0.563227430 3 H -0.013886053 -0.171865380 0.156414882 4 H 0.139049346 -0.145292570 0.342130974 5 H -0.125449930 0.175805153 0.074923359 6 H -0.047838126 0.002308945 0.040929052 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.054430137 -0.371280933 -0.051189080 2 C 0.102572059 0.510374357 -0.563428230 3 H -0.013891004 -0.171926653 0.156470647 4 H 0.139098919 -0.145344369 0.342252949 5 H -0.125494655 0.175867831 0.074950070 6 H -0.047855181 0.002309768 0.040943644 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 -0.291055459 0.019888594 0.024151651 2 C 0.383285910 0.009459274 0.003830894 3 H -0.040746309 -0.018473461 0.019964150 4 H -0.036011034 0.019933976 -0.017783185 5 H -0.018954612 -0.022384315 -0.024287545 6 H 0.003481504 -0.008424068 -0.005875965 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.030543613 -0.012308171 -0.007279610 2 C -0.055483485 -0.000484334 0.000653755 3 H 0.008132353 0.007919116 -0.004158375 4 H 0.007610299 -0.002477566 0.007611897 5 H -0.000853017 0.006973634 0.004252944 6 H 0.010050237 0.000377321 -0.001080612 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.080268965 -0.050002385 -0.023630436 2 C 0.000243734 -0.013384009 0.029862387 3 H 0.015353383 0.042217780 -0.014438544 4 H 0.010666016 0.008567717 0.021129355 5 H -0.019980116 0.018535149 0.001904043 6 H 0.073985948 -0.005934253 -0.014826805 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 -0.049725352 -0.062310555 -0.030910045 2 C -0.055239751 -0.013868342 0.030516142 3 H 0.023485736 0.050136896 -0.018596919 4 H 0.018276315 0.006090151 0.028741252 5 H -0.020833133 0.025508783 0.006156988 6 H 0.084036185 -0.005556933 -0.015907417 NSERCH= 7 ENERGY= -78.2639895 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0497254 -0.0623106 -0.0309100 2 C 6.0 -0.0552398 -0.0138683 0.0305161 3 H 1.0 0.0234857 0.0501369 -0.0185969 4 H 1.0 0.0182763 0.0060902 0.0287413 5 H 1.0 -0.0208331 0.0255088 0.0061570 6 H 1.0 0.0840362 -0.0055569 -0.0159074 MAXIMUM GRADIENT = 0.0840362 RMS GRADIENT = 0.0369403 NSERCH: 7 E= -78.2639895411 GRAD. MAX= 0.0840362 R.M.S.= 0.0369403 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0044376117 PREDICTED ENERGY CHANGE WAS -0.0072476245 RATIO= -0.612 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.991156 TRIM/QA LAMBDA FOR NON-TS MODES = -2.60581047 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 -0.0328685856 0.0693768121 0.0508165946 C 6.0 -1.1999332421 -0.0316089627 -0.0111891761 H 1.0 -2.0694549520 -0.7241100708 0.6510839058 H 1.0 -2.0481538152 0.5915951088 -0.6869405954 H 1.0 0.7163102269 0.5281877138 0.5769326381 H 1.0 0.4510803680 -0.6947286012 -0.6207963670 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1730655 * 2.2666333 * 2.2087037 * 1.0239992 * 2 C 1.1730655 * 0.0000000 1.2939209 * 1.2508003 * 2.0811652 * 3 H 2.2666333 * 1.2939209 * 0.0000000 1.8766575 * 3.0551982 4 H 2.2087037 * 1.2508003 * 1.8766575 * 0.0000000 3.0403384 5 H 1.0239992 * 2.0811652 * 3.0551982 3.0403384 0.0000000 6 H 1.1265557 * 1.8807431 * 2.8234095 * 2.8116143 * 1.7321738 * 6 H 1 C 1.1265557 * 2 C 1.8807431 * 3 H 2.8234095 * 4 H 2.8116143 * 5 H 1.7321738 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 203.8 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 207.6 SECONDS, CPU UTILIZATION IS 98.19% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262729 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 203.8 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 207.6 SECONDS, CPU UTILIZATION IS 98.19% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3082057857 -78.3082057857 0.008268780 0.005112196 2 1 -78.3084020840 -0.0001962983 0.002847360 0.002014979 3 2 -78.3084107978 -0.0000087138 0.001462637 0.001375963 4 3 -78.3084227208 -0.0000119230 0.000472418 0.000156426 5 4 -78.3084229876 -0.0000002667 0.000085256 0.000094585 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3086150845 -0.0001920970 0.000701637 0.000531851 7 6 -78.3086157490 -0.0000006645 0.000201420 0.000095347 8 7 -78.3086157490 0.0000000000 0.000082817 0.000097818 9 8 -78.3086157812 -0.0000000322 0.000012702 0.000012195 10 9 -78.3086157812 -0.0000000000 0.000004118 0.000003379 11 10 -78.3086157813 -0.0000000001 0.000001397 0.000001754 12 11 -78.3086157812 0.0000000001 0.000000453 0.000000238 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3086157812 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3804584748 TOTAL ELECTRON NUMBER = 16.0001044952 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.81 TOTAL CPU TIME = 209.6 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.4 SECONDS, CPU UTILIZATION IS 98.24% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29129 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.468360 EV SYMMETRY OF STATE = A S-SQUARED = 1.0178 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996611 8 -> 8 STATE # 2 ENERGY = 0.601166 EV SYMMETRY OF STATE = A S-SQUARED = 0.9950 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997937 9 -> 9 STATE # 3 ENERGY = 1.308629 EV SYMMETRY OF STATE = A S-SQUARED = 0.0279 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050799 5 -> 8 6 -0.120949 6 -> 8 9 -0.985811 9 -> 8 45 0.072571 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3086157812 0.000 (REFERENCE STATE) 1 A -78.2914038609 0.468 1.0178 2 A -78.2865233202 0.601 0.9950 3 A -78.2605245315 1.309 0.0279 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2914038609 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 209.7 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.5 SECONDS, CPU UTILIZATION IS 98.24% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.60 TOTAL CPU TIME = 214.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 218.1 SECONDS, CPU UTILIZATION IS 98.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 214.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 218.1 SECONDS, CPU UTILIZATION IS 98.27% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888515 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 219.6 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 223.4 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 219.6 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 223.4 SECONDS, CPU UTILIZATION IS 98.31% BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0328685856 0.0693768121 0.0508165946 C 6.0 -1.1999332421 -0.0316089627 -0.0111891761 H 1.0 -2.0694549520 -0.7241100708 0.6510839058 H 1.0 -2.0481538152 0.5915951088 -0.6869405954 H 1.0 0.7163102269 0.5281877138 0.5769326381 H 1.0 0.4510803680 -0.6947286012 -0.6207963670 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1730655 * 2.2666333 * 2.2087037 * 1.0239992 * 2 C 1.1730655 * 0.0000000 1.2939209 * 1.2508003 * 2.0811652 * 3 H 2.2666333 * 1.2939209 * 0.0000000 1.8766575 * 3.0551982 4 H 2.2087037 * 1.2508003 * 1.8766575 * 0.0000000 3.0403384 5 H 1.0239992 * 2.0811652 * 3.0551982 3.0403384 0.0000000 6 H 1.1265557 * 1.8807431 * 2.8234095 * 2.8116143 * 1.7321738 * 6 H 1 C 1.1265557 * 2 C 1.8807431 * 3 H 2.8234095 * 4 H 2.8116143 * 5 H 1.7321738 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 219.6 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 223.4 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262729 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 219.7 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 223.4 SECONDS, CPU UTILIZATION IS 98.31% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29129 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.468360 EV SYMMETRY OF STATE = A S-SQUARED = 1.0178 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996611 8 -> 8 STATE # 2 ENERGY = 0.601166 EV SYMMETRY OF STATE = A S-SQUARED = 0.9950 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997937 9 -> 9 STATE # 3 ENERGY = 1.308629 EV SYMMETRY OF STATE = A S-SQUARED = 0.0279 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050799 5 -> 8 6 -0.120949 6 -> 8 9 -0.985811 9 -> 8 45 0.072571 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3086157812 0.000 (REFERENCE STATE) 1 A -78.2914038609 0.468 1.0178 2 A -78.2865233202 0.601 0.9950 3 A -78.2605245315 1.309 0.0279 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2605245315 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 219.7 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 223.5 SECONDS, CPU UTILIZATION IS 98.31% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.04 TOTAL CPU TIME = 224.8 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 228.5 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 224.8 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 228.6 SECONDS, CPU UTILIZATION IS 98.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888515 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 230.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.9 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 230.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.9 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0308793294 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.314538649 0.034864256 0.033899258 2 C 0.444665768 0.011409934 0.004990354 3 H -0.049994709 -0.027411342 0.024896419 4 H -0.045181727 0.022910150 -0.026202393 5 H -0.024998527 -0.033244925 -0.033201309 6 H -0.009952155 -0.008528073 -0.004382329 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.254595856 0.008246901 0.019170419 2 C 0.335155310 0.010724593 0.004619888 3 H -0.034476546 -0.011381629 0.017182919 4 H -0.031195452 0.018542297 -0.010401941 5 H -0.026991023 -0.019081462 -0.024782626 6 H 0.012103567 -0.007050699 -0.005788657 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.059942794 -0.026617355 -0.014728839 2 C -0.109510458 -0.000685341 -0.000370467 3 H 0.015518163 0.016029713 -0.007713501 4 H 0.013986275 -0.004367854 0.015800452 5 H -0.001992496 0.014163462 0.008418682 6 H 0.022055722 0.001477374 -0.001406328 ESTIMATED Y E_X E_Y E_Z 1 C 0.061261969 0.368344700 0.049530922 2 C -0.114980583 -0.510245298 0.563312489 3 H 0.015710285 0.173624430 -0.157331319 4 H -0.137325561 0.144720425 -0.340384578 5 H 0.125244678 -0.174220275 -0.073960343 6 H 0.050089212 -0.002223981 -0.041167170 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.061283331 0.368473142 0.049548193 2 C -0.115020677 -0.510423220 0.563508915 3 H 0.015715763 0.173684972 -0.157386181 4 H -0.137373446 0.144770888 -0.340503270 5 H 0.125288351 -0.174281025 -0.073986133 6 H 0.050106678 -0.002224757 -0.041181525 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 -0.284567253 0.021555578 0.026534838 2 C 0.389910539 0.011067263 0.004805121 3 H -0.042235628 -0.019396486 0.021039669 4 H -0.038188589 0.020726223 -0.018302167 5 H -0.025994775 -0.026163193 -0.028991968 6 H 0.001075706 -0.007789386 -0.005085493 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.027366333 -0.012151909 -0.006724317 2 C -0.049995997 -0.000312886 -0.000169133 3 H 0.007084675 0.007318219 -0.003521528 4 H 0.006385306 -0.001994104 0.007213552 5 H -0.000909656 0.006466199 0.003843472 6 H 0.010069338 0.000674482 -0.000642046 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.074397410 -0.053921020 -0.022192783 2 C 0.005809775 -0.014328067 0.028941869 3 H 0.012167007 0.043901766 -0.012748811 4 H 0.004008123 0.012143479 0.021008985 5 H -0.027237457 0.014981782 -0.003200188 6 H 0.079649961 -0.002777941 -0.011809072 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 -0.047031077 -0.066072929 -0.028917099 2 C -0.044186221 -0.014640953 0.028772736 3 H 0.019251682 0.051219984 -0.016270339 4 H 0.010393429 0.010149376 0.028222537 5 H -0.028147112 0.021447981 0.000643284 6 H 0.089719299 -0.002103459 -0.012451118 NSERCH= 8 ENERGY= -78.2605245 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0470311 -0.0660729 -0.0289171 2 C 6.0 -0.0441862 -0.0146410 0.0287727 3 H 1.0 0.0192517 0.0512200 -0.0162703 4 H 1.0 0.0103934 0.0101494 0.0282225 5 H 1.0 -0.0281471 0.0214480 0.0006433 6 H 1.0 0.0897193 -0.0021035 -0.0124511 MAXIMUM GRADIENT = 0.0897193 RMS GRADIENT = 0.0366185 NSERCH: 8 E= -78.2605245315 GRAD. MAX= 0.0897193 R.M.S.= 0.0366185 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0034650096 PREDICTED ENERGY CHANGE WAS -0.0071466176 RATIO= -0.485 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.644032 TRIM/QA LAMBDA FOR NON-TS MODES = -2.61086908 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 -0.0268014593 0.0806451331 0.0555968826 C 6.0 -1.1922095961 -0.0294064291 -0.0162901302 H 1.0 -2.0719801615 -0.7322380046 0.6531958597 H 1.0 -2.0495977222 0.5895436807 -0.6918288022 H 1.0 0.7226355922 0.5251180804 0.5778417280 H 1.0 0.4349333470 -0.6949504605 -0.6186085379 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1727980 * 2.2804954 * 2.2157003 * 1.0158503 * 2 C 1.1727980 * 0.0000000 1.3100305 * 1.2548172 * 2.0801736 * 3 H 2.2804954 * 1.3100305 * 0.0000000 1.8859213 * 3.0653711 4 H 2.2157003 * 1.2548172 * 1.8859213 * 0.0000000 3.0498347 5 H 1.0158503 * 2.0801736 * 3.0653711 3.0498347 0.0000000 6 H 1.1266324 * 1.8583139 * 2.8113150 * 2.7978887 * 1.7328685 * 6 H 1 C 1.1266324 * 2 C 1.8583139 * 3 H 2.8113150 * 4 H 2.7978887 * 5 H 1.7328685 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 230.1 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 233.9 SECONDS, CPU UTILIZATION IS 98.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262726 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 230.2 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 234.0 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3028070411 -78.3028070411 0.007682979 0.005147129 2 1 -78.3029809682 -0.0001739271 0.002230771 0.001749837 3 2 -78.3029851542 -0.0000041860 0.001165925 0.001565699 4 3 -78.3029935797 -0.0000084254 0.000389159 0.000152371 5 4 -78.3029937558 -0.0000001761 0.000075667 0.000095663 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3031386763 -0.0001449206 0.000712115 0.000541800 7 6 -78.3031393086 -0.0000006323 0.000193654 0.000088400 8 7 -78.3031393119 -0.0000000032 0.000080086 0.000104324 9 8 -78.3031393370 -0.0000000251 0.000014992 0.000015602 10 9 -78.3031393372 -0.0000000002 0.000004136 0.000002810 11 10 -78.3031393373 -0.0000000001 0.000001392 0.000001749 12 11 -78.3031393372 0.0000000001 0.000000528 0.000000290 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3031393372 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3794361936 TOTAL ELECTRON NUMBER = 16.0001012296 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.80 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 239.8 SECONDS, CPU UTILIZATION IS 98.41% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29116 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.461903 EV SYMMETRY OF STATE = A S-SQUARED = 1.0223 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.996480 8 -> 8 43 -0.050292 7 -> 12 STATE # 2 ENERGY = 0.605040 EV SYMMETRY OF STATE = A S-SQUARED = 0.9908 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997922 9 -> 9 STATE # 3 ENERGY = 1.221082 EV SYMMETRY OF STATE = A S-SQUARED = 0.0270 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.052624 5 -> 8 6 -0.117127 6 -> 8 9 -0.986349 9 -> 8 45 0.070706 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3031393372 0.000 (REFERENCE STATE) 1 A -78.2861647178 0.462 1.0223 2 A -78.2809045110 0.605 0.9908 3 A -78.2582653870 1.221 0.0270 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2861647178 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 239.8 SECONDS, CPU UTILIZATION IS 98.41% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.60 TOTAL CPU TIME = 240.6 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 244.4 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 240.6 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 244.4 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888083 WORDS. STEP CPU TIME = 5.25 TOTAL CPU TIME = 245.9 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.7 SECONDS, CPU UTILIZATION IS 98.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 245.9 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.8 SECONDS, CPU UTILIZATION IS 98.47% BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0268014593 0.0806451331 0.0555968826 C 6.0 -1.1922095961 -0.0294064291 -0.0162901302 H 1.0 -2.0719801615 -0.7322380046 0.6531958597 H 1.0 -2.0495977222 0.5895436807 -0.6918288022 H 1.0 0.7226355922 0.5251180804 0.5778417280 H 1.0 0.4349333470 -0.6949504605 -0.6186085379 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1727980 * 2.2804954 * 2.2157003 * 1.0158503 * 2 C 1.1727980 * 0.0000000 1.3100305 * 1.2548172 * 2.0801736 * 3 H 2.2804954 * 1.3100305 * 0.0000000 1.8859213 * 3.0653711 4 H 2.2157003 * 1.2548172 * 1.8859213 * 0.0000000 3.0498347 5 H 1.0158503 * 2.0801736 * 3.0653711 3.0498347 0.0000000 6 H 1.1266324 * 1.8583139 * 2.8113150 * 2.7978887 * 1.7328685 * 6 H 1 C 1.1266324 * 2 C 1.8583139 * 3 H 2.8113150 * 4 H 2.7978887 * 5 H 1.7328685 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 245.9 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.8 SECONDS, CPU UTILIZATION IS 98.47% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262726 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 246.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.8 SECONDS, CPU UTILIZATION IS 98.47% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29116 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.461903 EV SYMMETRY OF STATE = A S-SQUARED = 1.0223 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.996480 8 -> 8 43 -0.050292 7 -> 12 STATE # 2 ENERGY = 0.605040 EV SYMMETRY OF STATE = A S-SQUARED = 0.9908 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997922 9 -> 9 STATE # 3 ENERGY = 1.221082 EV SYMMETRY OF STATE = A S-SQUARED = 0.0270 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.052624 5 -> 8 6 -0.117127 6 -> 8 9 -0.986349 9 -> 8 45 0.070706 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3031393372 0.000 (REFERENCE STATE) 1 A -78.2861647178 0.462 1.0223 2 A -78.2809045110 0.605 0.9908 3 A -78.2582653870 1.221 0.0270 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2582653870 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 246.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 249.9 SECONDS, CPU UTILIZATION IS 98.47% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 251.2 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 255.2 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 251.2 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 255.3 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888083 WORDS. STEP CPU TIME = 5.39 TOTAL CPU TIME = 256.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.1 SECONDS, CPU UTILIZATION IS 98.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 256.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.2 SECONDS, CPU UTILIZATION IS 98.27% ENERGY GAP= 0.0278993309 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.305240383 0.037746778 0.036484451 2 C 0.446814156 0.012484310 0.006617891 3 H -0.050860375 -0.028429349 0.025480375 4 H -0.046490854 0.023310101 -0.027089751 5 H -0.030872515 -0.036386396 -0.037198070 6 H -0.013350029 -0.008725444 -0.004294897 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.244866213 0.008313693 0.021163407 2 C 0.335747575 0.012180809 0.004775302 3 H -0.035655724 -0.011902366 0.018235273 4 H -0.033289115 0.019450283 -0.010478123 5 H -0.033181486 -0.021657586 -0.028674930 6 H 0.011244963 -0.006384834 -0.005020928 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.060374170 -0.029433085 -0.015321043 2 C -0.111066581 -0.000303500 -0.001842589 3 H 0.015204651 0.016526984 -0.007245103 4 H 0.013201739 -0.003859818 0.016611627 5 H -0.002308971 0.014728810 0.008523140 6 H 0.024594992 0.002340610 -0.000726031 ESTIMATED Y E_X E_Y E_Z 1 C -0.067752971 -0.365424727 -0.047929835 2 C 0.126838808 0.510270985 -0.563218689 3 H -0.017390709 -0.175345258 0.158152356 4 H 0.135796595 -0.144233237 0.338639646 5 H -0.125016796 0.172668591 0.073040849 6 H -0.052474928 0.002063646 0.041315673 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.067775761 -0.365547644 -0.047945957 2 C 0.126881473 0.510442624 -0.563408138 3 H -0.017396558 -0.175404239 0.158205553 4 H 0.135842272 -0.144281752 0.338753554 5 H -0.125058848 0.172726671 0.073065418 6 H -0.052492579 0.002064340 0.041329570 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 -0.275053298 0.023030236 0.028823929 2 C 0.391280865 0.012332560 0.005696596 3 H -0.043258049 -0.020165857 0.021857824 4 H -0.039889984 0.021380192 -0.018783937 5 H -0.032027000 -0.029021991 -0.032936500 6 H -0.001052533 -0.007555139 -0.004657913 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.024431388 -0.011910576 -0.006199909 2 C -0.044944895 -0.000122816 -0.000745634 3 H 0.006152809 0.006687912 -0.002931848 4 H 0.005342298 -0.001561938 0.006722165 5 H -0.000934363 0.005960252 0.003449027 6 H 0.009952763 0.000947166 -0.000293800 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.068560174 -0.057354366 -0.020262390 2 C 0.011296510 -0.014663175 0.028170092 3 H 0.008761931 0.044341838 -0.010558810 4 H -0.002403895 0.015741354 0.019844336 5 H -0.033428392 0.011722839 -0.007990452 6 H 0.084334020 0.000211510 -0.009202776 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 -0.044128786 -0.069264942 -0.026462299 2 C -0.033648385 -0.014785991 0.027424458 3 H 0.014914740 0.051029750 -0.013490659 4 H 0.002938403 0.014179416 0.026566501 5 H -0.034362755 0.017683091 -0.004541426 6 H 0.094286783 0.001158676 -0.009496576 NSERCH= 9 ENERGY= -78.2582654 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0441288 -0.0692649 -0.0264623 2 C 6.0 -0.0336484 -0.0147860 0.0274245 3 H 1.0 0.0149147 0.0510297 -0.0134907 4 H 1.0 0.0029384 0.0141794 0.0265665 5 H 1.0 -0.0343628 0.0176831 -0.0045414 6 H 1.0 0.0942868 0.0011587 -0.0094966 MAXIMUM GRADIENT = 0.0942868 RMS GRADIENT = 0.0364903 NSERCH: 9 E= -78.2582653870 GRAD. MAX= 0.0942868 R.M.S.= 0.0364903 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0022591445 PREDICTED ENERGY CHANGE WAS -0.0071188567 RATIO= -0.317 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.935799 TRIM/QA LAMBDA FOR NON-TS MODES = -2.62850716 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 -0.0212525768 0.0924181756 0.0598486973 C 6.0 -1.1864505076 -0.0271675176 -0.0211233689 H 1.0 -2.0737622930 -0.7402595758 0.6548279707 H 1.0 -2.0496345300 0.5867896825 -0.6964346526 H 1.0 0.7300158176 0.5226413601 0.5796601363 H 1.0 0.4180640898 -0.6957101248 -0.6168717828 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1741139 * 2.2935014 * 2.2205182 * 1.0098020 * 2 C 1.1741139 * 0.0000000 1.3239081 * 1.2562147 * 2.0823241 * 3 H 2.2935014 * 1.3239081 * 0.0000000 1.8940836 * 3.0759943 4 H 2.2205182 * 1.2562147 * 1.8940836 * 0.0000000 3.0592465 5 H 1.0098020 * 2.0823241 * 3.0759943 3.0592465 0.0000000 6 H 1.1278723 * 1.8374799 * 2.7979285 * 2.7822064 * 1.7359098 * 6 H 1 C 1.1278723 * 2 C 1.8374799 * 3 H 2.7979285 * 4 H 2.7822064 * 5 H 1.7359098 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 256.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.2 SECONDS, CPU UTILIZATION IS 98.27% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262732 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 256.7 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.2 SECONDS, CPU UTILIZATION IS 98.27% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2989970591 -78.2989970591 0.006991143 0.004747610 2 1 -78.2991536643 -0.0001566052 0.002075927 0.001464552 3 2 -78.2991563893 -0.0000027250 0.001155089 0.001469910 4 3 -78.2991614216 -0.0000050324 0.000275984 0.000124471 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.2992713367 -0.0001099150 0.000766967 0.000583521 6 5 -78.2992719241 -0.0000005874 0.000203848 0.000138951 7 6 -78.2992719104 0.0000000136 0.000103747 0.000115802 8 7 -78.2992719759 -0.0000000655 0.000011233 0.000010343 9 8 -78.2992719760 -0.0000000000 0.000004131 0.000002989 10 9 -78.2992719759 0.0000000000 0.000001362 0.000001636 11 10 -78.2992719759 0.0000000001 0.000000445 0.000000249 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.2992719759 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3778841571 TOTAL ELECTRON NUMBER = 16.0000865302 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.72 TOTAL CPU TIME = 262.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 266.9 SECONDS, CPU UTILIZATION IS 98.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.458257 EV SYMMETRY OF STATE = A S-SQUARED = 1.0291 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996346 8 -> 8 43 -0.050615 7 -> 12 STATE # 2 ENERGY = 0.608935 EV SYMMETRY OF STATE = A S-SQUARED = 0.9843 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997887 9 -> 9 STATE # 3 ENERGY = 1.143005 EV SYMMETRY OF STATE = A S-SQUARED = 0.0265 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.053477 5 -> 8 6 0.114591 6 -> 8 9 0.986651 9 -> 8 45 -0.069502 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2992719759 0.000 (REFERENCE STATE) 1 A -78.2824313475 0.458 1.0291 2 A -78.2768940104 0.609 0.9843 3 A -78.2572673207 1.143 0.0265 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2824313475 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 262.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 267.0 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.66 TOTAL CPU TIME = 267.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 271.6 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 267.1 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 271.6 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887827 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 272.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 276.9 SECONDS, CPU UTILIZATION IS 98.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 272.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 277.0 SECONDS, CPU UTILIZATION IS 98.36% BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0212525768 0.0924181756 0.0598486973 C 6.0 -1.1864505076 -0.0271675176 -0.0211233689 H 1.0 -2.0737622930 -0.7402595758 0.6548279707 H 1.0 -2.0496345300 0.5867896825 -0.6964346526 H 1.0 0.7300158176 0.5226413601 0.5796601363 H 1.0 0.4180640898 -0.6957101248 -0.6168717828 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1741139 * 2.2935014 * 2.2205182 * 1.0098020 * 2 C 1.1741139 * 0.0000000 1.3239081 * 1.2562147 * 2.0823241 * 3 H 2.2935014 * 1.3239081 * 0.0000000 1.8940836 * 3.0759943 4 H 2.2205182 * 1.2562147 * 1.8940836 * 0.0000000 3.0592465 5 H 1.0098020 * 2.0823241 * 3.0759943 3.0592465 0.0000000 6 H 1.1278723 * 1.8374799 * 2.7979285 * 2.7822064 * 1.7359098 * 6 H 1 C 1.1278723 * 2 C 1.8374799 * 3 H 2.7979285 * 4 H 2.7822064 * 5 H 1.7359098 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 272.4 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 277.0 SECONDS, CPU UTILIZATION IS 98.36% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262732 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 272.5 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 277.0 SECONDS, CPU UTILIZATION IS 98.36% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.458257 EV SYMMETRY OF STATE = A S-SQUARED = 1.0291 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996346 8 -> 8 43 -0.050615 7 -> 12 STATE # 2 ENERGY = 0.608935 EV SYMMETRY OF STATE = A S-SQUARED = 0.9843 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997887 9 -> 9 STATE # 3 ENERGY = 1.143005 EV SYMMETRY OF STATE = A S-SQUARED = 0.0265 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.053477 5 -> 8 6 0.114591 6 -> 8 9 0.986651 9 -> 8 45 -0.069502 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2992719759 0.000 (REFERENCE STATE) 1 A -78.2824313475 0.458 1.0291 2 A -78.2768940104 0.609 0.9843 3 A -78.2572673207 1.143 0.0265 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2572673207 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 272.5 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 277.1 SECONDS, CPU UTILIZATION IS 98.36% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.09 TOTAL CPU TIME = 277.6 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 282.2 SECONDS, CPU UTILIZATION IS 98.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 277.6 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 282.2 SECONDS, CPU UTILIZATION IS 98.39% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887827 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 283.0 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 287.5 SECONDS, CPU UTILIZATION IS 98.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 283.0 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 287.6 SECONDS, CPU UTILIZATION IS 98.41% ENERGY GAP= 0.0251640268 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.293753343 0.040414277 0.038899368 2 C 0.444475419 0.013200599 0.007872822 3 H -0.051393951 -0.029301116 0.025844078 4 H -0.047370057 0.023549833 -0.027822962 5 H -0.035471232 -0.038492163 -0.040272728 6 H -0.016486837 -0.009371430 -0.004520578 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.232901352 0.008043291 0.022973626 2 C 0.331612824 0.013314041 0.004745438 3 H -0.036456568 -0.012323910 0.019130290 4 H -0.034876817 0.020228207 -0.010561007 5 H -0.038068027 -0.023209602 -0.031649190 6 H 0.010689941 -0.006052027 -0.004639157 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.060851991 -0.032370986 -0.015925742 2 C -0.112862596 0.000113442 -0.003127383 3 H 0.014937383 0.016977206 -0.006713789 4 H 0.012493240 -0.003321626 0.017261955 5 H -0.002596795 0.015282561 0.008623537 6 H 0.027176777 0.003319403 -0.000118579 ESTIMATED Y E_X E_Y E_Z 1 C 0.073549430 0.362572007 0.046454485 2 C -0.137502043 -0.510265722 0.563003648 3 H 0.018850469 0.176921418 -0.158837829 4 H -0.134518949 0.143852637 -0.337020678 5 H 0.124786505 -0.171241730 -0.072216979 6 H 0.054834589 -0.001838610 -0.041382646 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.073572671 0.362686579 0.046469164 2 C -0.137545494 -0.510426965 0.563181555 3 H 0.018856425 0.176977325 -0.158888021 4 H -0.134561457 0.143898094 -0.337127176 5 H 0.124825937 -0.171295842 -0.072239799 6 H 0.054851916 -0.001839191 -0.041395723 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 -0.263327348 0.024228784 0.030936497 2 C 0.388044121 0.013257320 0.006309130 3 H -0.043925260 -0.020812513 0.022487184 4 H -0.041123437 0.021889020 -0.019191985 5 H -0.036769629 -0.030850882 -0.035960959 6 H -0.002898448 -0.007711728 -0.004579868 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.021743814 -0.011566897 -0.005690633 2 C -0.040328397 0.000040535 -0.001117486 3 H 0.005337470 0.006066346 -0.002398991 4 H 0.004464121 -0.001186893 0.006168093 5 H -0.000927894 0.005460810 0.003081388 6 H 0.009710887 0.001186099 -0.000042371 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.062992382 -0.060109122 -0.017857227 2 C 0.016421217 -0.014618550 0.027383111 3 H 0.005295181 0.043735688 -0.007957830 4 H -0.008274581 0.019137704 0.017829383 5 H -0.038238422 0.008961791 -0.012144709 6 H 0.087788986 0.002892488 -0.007252729 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 -0.041248568 -0.071676019 -0.023547860 2 C -0.023907180 -0.014578014 0.026265625 3 H 0.010632651 0.049802034 -0.010356820 4 H -0.003810459 0.017950810 0.023997476 5 H -0.039166316 0.014422601 -0.009063321 6 H 0.097499873 0.004078587 -0.007295100 NSERCH= 10 ENERGY= -78.2572673 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0412486 -0.0716760 -0.0235479 2 C 6.0 -0.0239072 -0.0145780 0.0262656 3 H 1.0 0.0106327 0.0498020 -0.0103568 4 H 1.0 -0.0038105 0.0179508 0.0239975 5 H 1.0 -0.0391663 0.0144226 -0.0090633 6 H 1.0 0.0974999 0.0040786 -0.0072951 MAXIMUM GRADIENT = 0.0974999 RMS GRADIENT = 0.0364240 NSERCH: 10 E= -78.2572673207 GRAD. MAX= 0.0974999 R.M.S.= 0.0364240 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0009980663 PREDICTED ENERGY CHANGE WAS -0.0071267968 RATIO= -0.140 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.917316 TRIM/QA LAMBDA FOR NON-TS MODES = -2.64533114 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0163900793 0.1045943375 0.0634095180 C 6.0 -1.1825547126 -0.0249568570 -0.0257264018 H 1.0 -2.0748439799 -0.7479958850 0.6559450697 H 1.0 -2.0483223554 0.5833427990 -0.7005621856 H 1.0 0.7382989490 0.5206295539 0.5822865648 H 1.0 0.4007921781 -0.6969019484 -0.6154455651 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1767195 * 2.3054806 * 2.2229714 * 1.0059196 * 2 C 1.1767195 * 0.0000000 1.3355304 * 1.2549842 * 2.0873483 * 3 H 2.3054806 * 1.3355304 * 0.0000000 1.9008624 * 3.0868445 4 H 2.2229714 * 1.2549842 * 1.9008624 * 0.0000000 3.0683696 5 H 1.0059196 * 2.0873483 * 3.0868445 3.0683696 0.0000000 6 H 1.1301688 * 1.8183141 * 2.7834905 * 2.7648569 * 1.7409354 * 6 H 1 C 1.1301688 * 2 C 1.8183141 * 3 H 2.7834905 * 4 H 2.7648569 * 5 H 1.7409354 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 283.0 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 287.6 SECONDS, CPU UTILIZATION IS 98.41% 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 = 283.0 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 287.6 SECONDS, CPU UTILIZATION IS 98.41% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2966728578 -78.2966728578 0.006349118 0.004055338 2 1 -78.2968169442 -0.0001440864 0.001725207 0.001088417 3 2 -78.2968189741 -0.0000020299 0.001012499 0.001112225 4 3 -78.2968230773 -0.0000041031 0.000215082 0.000100766 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.2969130848 -0.0000900075 0.000810887 0.000588532 6 5 -78.2969136545 -0.0000005697 0.000144749 0.000067269 7 6 -78.2969136656 -0.0000000111 0.000065989 0.000048253 8 7 -78.2969136713 -0.0000000058 0.000021447 0.000022031 9 8 -78.2969136731 -0.0000000018 0.000002955 0.000002273 10 9 -78.2969136730 0.0000000002 0.000001627 0.000001351 11 10 -78.2969136730 -0.0000000000 0.000000513 0.000000278 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.2969136730 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3758983959 TOTAL ELECTRON NUMBER = 16.0000637897 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.73 TOTAL CPU TIME = 288.8 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 293.4 SECONDS, CPU UTILIZATION IS 98.44% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29130 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.457180 EV SYMMETRY OF STATE = A S-SQUARED = 1.0380 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996195 8 -> 8 43 0.050332 7 -> 12 STATE # 2 ENERGY = 0.612634 EV SYMMETRY OF STATE = A S-SQUARED = 0.9756 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997822 9 -> 9 STATE # 3 ENERGY = 1.073627 EV SYMMETRY OF STATE = A S-SQUARED = 0.0264 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.053539 5 -> 8 6 0.113244 6 -> 8 9 0.986744 9 -> 8 45 0.068861 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2969136730 0.000 (REFERENCE STATE) 1 A -78.2801126173 0.457 1.0380 2 A -78.2743997838 0.613 0.9756 3 A -78.2574585997 1.074 0.0264 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2801126173 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 288.8 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 293.4 SECONDS, CPU UTILIZATION IS 98.44% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.65 TOTAL CPU TIME = 293.5 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 298.1 SECONDS, CPU UTILIZATION IS 98.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 293.5 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 298.1 SECONDS, CPU UTILIZATION IS 98.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888131 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 298.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 303.4 SECONDS, CPU UTILIZATION IS 98.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 298.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 303.4 SECONDS, CPU UTILIZATION IS 98.48% BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0163900793 0.1045943375 0.0634095180 C 6.0 -1.1825547126 -0.0249568570 -0.0257264018 H 1.0 -2.0748439799 -0.7479958850 0.6559450697 H 1.0 -2.0483223554 0.5833427990 -0.7005621856 H 1.0 0.7382989490 0.5206295539 0.5822865648 H 1.0 0.4007921781 -0.6969019484 -0.6154455651 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1767195 * 2.3054806 * 2.2229714 * 1.0059196 * 2 C 1.1767195 * 0.0000000 1.3355304 * 1.2549842 * 2.0873483 * 3 H 2.3054806 * 1.3355304 * 0.0000000 1.9008624 * 3.0868445 4 H 2.2229714 * 1.2549842 * 1.9008624 * 0.0000000 3.0683696 5 H 1.0059196 * 2.0873483 * 3.0868445 3.0683696 0.0000000 6 H 1.1301688 * 1.8183141 * 2.7834905 * 2.7648569 * 1.7409354 * 6 H 1 C 1.1301688 * 2 C 1.8183141 * 3 H 2.7834905 * 4 H 2.7648569 * 5 H 1.7409354 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 298.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 303.4 SECONDS, CPU UTILIZATION IS 98.48% 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 = 298.9 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 303.5 SECONDS, CPU UTILIZATION IS 98.48% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29130 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.457180 EV SYMMETRY OF STATE = A S-SQUARED = 1.0380 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996195 8 -> 8 43 0.050332 7 -> 12 STATE # 2 ENERGY = 0.612634 EV SYMMETRY OF STATE = A S-SQUARED = 0.9756 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997822 9 -> 9 STATE # 3 ENERGY = 1.073627 EV SYMMETRY OF STATE = A S-SQUARED = 0.0264 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.053539 5 -> 8 6 0.113244 6 -> 8 9 0.986744 9 -> 8 45 0.068861 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2969136730 0.000 (REFERENCE STATE) 1 A -78.2801126173 0.457 1.0380 2 A -78.2743997838 0.613 0.9756 3 A -78.2574585997 1.074 0.0264 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2574585997 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 298.9 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 303.5 SECONDS, CPU UTILIZATION IS 98.48% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 304.0 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 308.6 SECONDS, CPU UTILIZATION IS 98.51% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 304.0 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 308.6 SECONDS, CPU UTILIZATION IS 98.51% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2888131 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 309.3 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.0 SECONDS, CPU UTILIZATION IS 98.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 309.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.0 SECONDS, CPU UTILIZATION IS 98.52% ENERGY GAP= 0.0226540176 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.281155888 0.042718546 0.040971667 2 C 0.438562296 0.013641704 0.008615681 3 H -0.051692285 -0.030072568 0.026045876 4 H -0.047812910 0.023624581 -0.028350586 5 H -0.038549610 -0.039497020 -0.042305787 6 H -0.019351603 -0.010415242 -0.004976851 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.219811196 0.007353697 0.024473726 2 C 0.323720029 0.014139934 0.004426682 3 H -0.036967567 -0.012646925 0.019919365 4 H -0.035954784 0.020844818 -0.010627241 5 H -0.041391805 -0.023689269 -0.033562167 6 H 0.010405323 -0.006002256 -0.004630365 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.061344691 -0.035364849 -0.016497941 2 C -0.114842266 0.000498231 -0.004188998 3 H 0.014724718 0.017425644 -0.006126511 4 H 0.011858126 -0.002779763 0.017723345 5 H -0.002842194 0.015807750 0.008743620 6 H 0.029756926 0.004412987 0.000346486 ESTIMATED Y E_X E_Y E_Z 1 C -0.078396934 -0.359978201 -0.045183359 2 C 0.146492701 0.510237480 -0.562733192 3 H -0.020040359 -0.178267947 0.159366982 4 H 0.133518101 -0.143582471 0.335632115 5 H -0.124574830 0.170017174 0.071526913 6 H -0.056998679 0.001573964 0.041390541 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.078419713 -0.360082797 -0.045196487 2 C 0.146535266 0.510385735 -0.562896700 3 H -0.020046182 -0.178319744 0.159413288 4 H 0.133556896 -0.143624190 0.335729636 5 H -0.124611026 0.170066575 0.071547696 6 H -0.057015240 0.001574422 0.041402567 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 -0.250483542 0.025036122 0.032722696 2 C 0.381141163 0.013890819 0.006521181 3 H -0.044329926 -0.021359746 0.022982621 4 H -0.041883847 0.022234699 -0.019488913 5 H -0.039970707 -0.031593144 -0.037933977 6 H -0.004473140 -0.008208749 -0.004803608 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.019293759 -0.011122737 -0.005188832 2 C -0.036119491 0.000156701 -0.001317498 3 H 0.004631129 0.005480607 -0.001926873 4 H 0.003729545 -0.000874274 0.005574239 5 H -0.000893910 0.004971757 0.002749990 6 H 0.009358967 0.001387946 0.000108975 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.058077726 -0.062221231 -0.015152385 2 C 0.020957709 -0.014383208 0.026560617 3 H 0.001925119 0.042406087 -0.005083281 4 H -0.013374142 0.022109212 0.015174997 5 H -0.041397457 0.006877987 -0.015339879 6 H 0.089966497 0.005211154 -0.006160069 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 -0.038783967 -0.073343968 -0.020341217 2 C -0.015161782 -0.014226508 0.025243118 3 H 0.006556247 0.047886694 -0.007010154 4 H -0.009644596 0.021234937 0.020749236 5 H -0.042291366 0.011849745 -0.012589889 6 H 0.099325464 0.006599100 -0.006051095 NSERCH= 11 ENERGY= -78.2574586 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0387840 -0.0733440 -0.0203412 2 C 6.0 -0.0151618 -0.0142265 0.0252431 3 H 1.0 0.0065562 0.0478867 -0.0070102 4 H 1.0 -0.0096446 0.0212349 0.0207492 5 H 1.0 -0.0422914 0.0118497 -0.0125899 6 H 1.0 0.0993255 0.0065991 -0.0060511 MAXIMUM GRADIENT = 0.0993255 RMS GRADIENT = 0.0363316 NSERCH: 11 E= -78.2574585997 GRAD. MAX= 0.0993255 R.M.S.= 0.0363316 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001912790 PREDICTED ENERGY CHANGE WAS -0.0071373454 RATIO= 0.027 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.862070 TRIM/QA LAMBDA FOR NON-TS MODES = -2.65162606 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0123955491 0.1171132638 0.0661415912 C 6.0 -1.1803971210 -0.0228081055 -0.0301385887 H 1.0 -2.0752689489 -0.7553209527 0.6565213358 H 1.0 -2.0457153758 0.5792252258 -0.7040398205 H 1.0 0.7473367278 0.5189132389 0.5855752936 H 1.0 0.3834202670 -0.6984106703 -0.6141528114 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1802862 * 2.3162764 * 2.2228622 * 1.0042150 * 2 C 1.1802862 * 0.0000000 1.3449433 * 1.2511445 * 2.0949280 * 3 H 2.3162764 * 1.3449433 * 0.0000000 1.9060466 * 3.0977103 4 H 2.2228622 * 1.2511445 * 1.9060466 * 0.0000000 3.0769928 5 H 1.0042150 * 2.0949280 * 3.0977103 3.0769928 0.0000000 6 H 1.1333799 * 1.8008432 * 2.7682132 * 2.7461124 * 1.7474725 * 6 H 1 C 1.1333799 * 2 C 1.8008432 * 3 H 2.7682132 * 4 H 2.7461124 * 5 H 1.7474725 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 309.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.0 SECONDS, CPU UTILIZATION IS 98.52% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262719 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 309.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 314.1 SECONDS, CPU UTILIZATION IS 98.52% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2956530718 -78.2956530718 0.005632243 0.003610543 2 1 -78.2957891390 -0.0001360673 0.002067771 0.001109406 3 2 -78.2957900506 -0.0000009116 0.001443151 0.001228456 4 3 -78.2957963829 -0.0000063323 0.000200208 0.000116864 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.2958835342 -0.0000871513 0.000923698 0.000638518 6 5 -78.2958840858 -0.0000005516 0.000145368 0.000079825 7 6 -78.2958840982 -0.0000000124 0.000055966 0.000046165 8 7 -78.2958841055 -0.0000000072 0.000019087 0.000019135 9 8 -78.2958841079 -0.0000000024 0.000003376 0.000002955 10 9 -78.2958841078 0.0000000001 0.000002525 0.000001302 11 10 -78.2958841078 -0.0000000000 0.000000576 0.000000353 12 11 -78.2958841078 0.0000000000 0.000000271 0.000000078 ----------------- 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 RO-BHHLYP ENERGY IS -78.2958841078 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3736120176 TOTAL ELECTRON NUMBER = 16.0000375744 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 6.54 TOTAL CPU TIME = 316.0 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 320.9 SECONDS, CPU UTILIZATION IS 98.47% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29118 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.458411 EV SYMMETRY OF STATE = A S-SQUARED = 1.0489 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996009 8 -> 8 STATE # 2 ENERGY = 0.615916 EV SYMMETRY OF STATE = A S-SQUARED = 0.9649 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997709 9 -> 9 STATE # 3 ENERGY = 1.012049 EV SYMMETRY OF STATE = A S-SQUARED = 0.0267 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.053026 5 -> 8 6 0.112903 6 -> 8 9 -0.986649 9 -> 8 45 0.068525 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2958841078 0.000 (REFERENCE STATE) 1 A -78.2790378274 0.458 1.0489 2 A -78.2732496145 0.616 0.9649 3 A -78.2586919874 1.012 0.0267 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2790378274 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 316.0 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 320.9 SECONDS, CPU UTILIZATION IS 98.47% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.64 TOTAL CPU TIME = 320.7 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 325.6 SECONDS, CPU UTILIZATION IS 98.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 320.7 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 325.6 SECONDS, CPU UTILIZATION IS 98.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887363 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 325.9 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 330.9 SECONDS, CPU UTILIZATION IS 98.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 326.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 331.0 SECONDS, CPU UTILIZATION IS 98.51% BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0123955491 0.1171132638 0.0661415912 C 6.0 -1.1803971210 -0.0228081055 -0.0301385887 H 1.0 -2.0752689489 -0.7553209527 0.6565213358 H 1.0 -2.0457153758 0.5792252258 -0.7040398205 H 1.0 0.7473367278 0.5189132389 0.5855752936 H 1.0 0.3834202670 -0.6984106703 -0.6141528114 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1802862 * 2.3162764 * 2.2228622 * 1.0042150 * 2 C 1.1802862 * 0.0000000 1.3449433 * 1.2511445 * 2.0949280 * 3 H 2.3162764 * 1.3449433 * 0.0000000 1.9060466 * 3.0977103 4 H 2.2228622 * 1.2511445 * 1.9060466 * 0.0000000 3.0769928 5 H 1.0042150 * 2.0949280 * 3.0977103 3.0769928 0.0000000 6 H 1.1333799 * 1.8008432 * 2.7682132 * 2.7461124 * 1.7474725 * 6 H 1 C 1.1333799 * 2 C 1.8008432 * 3 H 2.7682132 * 4 H 2.7461124 * 5 H 1.7474725 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 326.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 331.0 SECONDS, CPU UTILIZATION IS 98.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262719 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 326.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 331.0 SECONDS, CPU UTILIZATION IS 98.51% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29118 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.458411 EV SYMMETRY OF STATE = A S-SQUARED = 1.0489 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.996009 8 -> 8 STATE # 2 ENERGY = 0.615916 EV SYMMETRY OF STATE = A S-SQUARED = 0.9649 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 0.997709 9 -> 9 STATE # 3 ENERGY = 1.012049 EV SYMMETRY OF STATE = A S-SQUARED = 0.0267 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.053026 5 -> 8 6 0.112903 6 -> 8 9 -0.986649 9 -> 8 45 0.068525 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2958841078 0.000 (REFERENCE STATE) 1 A -78.2790378274 0.458 1.0489 2 A -78.2732496145 0.616 0.9649 3 A -78.2586919874 1.012 0.0267 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2586919874 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 326.1 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 331.0 SECONDS, CPU UTILIZATION IS 98.51% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.08 TOTAL CPU TIME = 331.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 336.1 SECONDS, CPU UTILIZATION IS 98.53% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 331.2 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 336.1 SECONDS, CPU UTILIZATION IS 98.53% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2887363 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 336.5 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 341.5 SECONDS, CPU UTILIZATION IS 98.55% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 336.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 341.5 SECONDS, CPU UTILIZATION IS 98.55% ENERGY GAP= 0.0203458400 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.268552961 0.044535778 0.042513152 2 C 0.430054399 0.013921074 0.008773279 3 H -0.051826569 -0.030775119 0.026132997 4 H -0.047793468 0.023517578 -0.028617466 5 H -0.039943941 -0.039417000 -0.043233369 6 H -0.021937461 -0.011782311 -0.005568591 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.206743252 0.006169613 0.025518364 2 C 0.313126807 0.014725486 0.003776818 3 H -0.037256830 -0.012870961 0.020634757 4 H -0.036504602 0.021265381 -0.010637027 5 H -0.042978591 -0.023115613 -0.034337261 6 H 0.010356468 -0.006173907 -0.004955650 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.061809709 -0.038366165 -0.016994788 2 C -0.116927592 0.000804413 -0.004996461 3 H 0.014569739 0.017904158 -0.005498239 4 H 0.011288866 -0.002252197 0.017980439 5 H -0.003034651 0.016301387 0.008896108 6 H 0.032293929 0.005608404 0.000612941 ESTIMATED Y E_X E_Y E_Z 1 C 0.082184657 0.357788718 0.044163733 2 C -0.153583632 -0.510199299 0.562466294 3 H 0.020949518 0.179341627 -0.159743063 4 H -0.132783763 0.143408698 -0.334532586 5 H 0.124397477 -0.169038364 -0.070985838 6 H 0.058835742 -0.001301380 -0.041368539 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.082206475 0.357883700 0.044175457 2 C -0.153624404 -0.510334741 0.562615611 3 H 0.020955079 0.179389236 -0.159785469 4 H -0.132819013 0.143446769 -0.334621394 5 H 0.124430501 -0.169083238 -0.071004683 6 H 0.058851362 -0.001301726 -0.041379522 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 -0.237648106 0.025352696 0.034015758 2 C 0.371590603 0.014323280 0.006275048 3 H -0.044541699 -0.021823040 0.023383877 4 H -0.042149035 0.022391480 -0.019627247 5 H -0.041461266 -0.031266306 -0.038785315 6 H -0.005790497 -0.008978109 -0.005262121 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.017063440 -0.010591519 -0.004691650 2 C -0.032279506 0.000222069 -0.001379343 3 H 0.004022181 0.004942695 -0.001517866 4 H 0.003116450 -0.000621751 0.004963753 5 H -0.000837758 0.004500227 0.002455896 6 H 0.008915193 0.001548279 0.000169211 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.054246772 -0.063845598 -0.012386897 2 C 0.024757677 -0.014107838 0.025754050 3 H -0.001215414 0.040677333 -0.002118690 4 H -0.017561425 0.024533588 0.012118343 5 H -0.042724083 0.005607348 -0.017380687 6 H 0.090990018 0.007135167 -0.005986121 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 -0.037183332 -0.074437117 -0.017078547 2 C -0.007521830 -0.013885768 0.024374707 3 H 0.002806767 0.045620027 -0.003636556 4 H -0.014444975 0.023911837 0.017082097 5 H -0.043561841 0.010107575 -0.014924791 6 H 0.099905211 0.008683446 -0.005816910 NSERCH= 12 ENERGY= -78.2586920 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0371833 -0.0744371 -0.0170785 2 C 6.0 -0.0075218 -0.0138858 0.0243747 3 H 1.0 0.0028068 0.0456200 -0.0036366 4 H 1.0 -0.0144450 0.0239118 0.0170821 5 H 1.0 -0.0435618 0.0101076 -0.0149248 6 H 1.0 0.0999052 0.0086834 -0.0058169 MAXIMUM GRADIENT = 0.0999052 RMS GRADIENT = 0.0361678 NSERCH: 12 E= -78.2586919874 GRAD. MAX= 0.0999052 R.M.S.= 0.0361678 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012333877 PREDICTED ENERGY CHANGE WAS -0.0071250671 RATIO= 0.173 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.798859 TRIM/QA LAMBDA FOR NON-TS MODES = -2.63405161 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0093647790 0.1299160308 0.0679903912 C 6.0 -1.1797906844 -0.0207476750 -0.0344023420 H 1.0 -2.0750343999 -0.7621290875 0.6565211268 H 1.0 -2.0419195015 0.5744914185 -0.7067346428 H 1.0 0.7569071520 0.5173183832 0.5893458733 H 1.0 0.3661822128 -0.7001370699 -0.6128134065 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1845170 * 2.3257480 * 2.2201632 * 1.0045222 * 2 C 1.1845170 * 0.0000000 1.3522141 * 1.2448319 * 2.1046081 * 3 H 2.3257480 * 1.3522141 * 0.0000000 1.9094809 * 3.1082779 4 H 2.2201632 * 1.2448319 * 1.9094809 * 0.0000000 3.0848864 5 H 1.0045222 * 2.1046081 * 3.1082779 3.0848864 0.0000000 6 H 1.1373291 * 1.7849822 * 2.7521976 * 2.7262525 * 1.7550073 * 6 H 1 C 1.1373291 * 2 C 1.7849822 * 3 H 2.7521976 * 4 H 2.7262525 * 5 H 1.7550073 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 336.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 341.5 SECONDS, CPU UTILIZATION IS 98.55% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 336.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 341.6 SECONDS, CPU UTILIZATION IS 98.55% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2957072211 -78.2957072211 0.005402930 0.003590483 2 1 -78.2958395110 -0.0001322898 0.002859165 0.001398239 3 2 -78.2958405647 -0.0000010537 0.001730868 0.001557543 4 3 -78.2958498567 -0.0000092920 0.000182629 0.000111172 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.2959514588 -0.0001016021 0.000959142 0.000648519 6 5 -78.2959520092 -0.0000005504 0.000118627 0.000087805 7 6 -78.2959520238 -0.0000000146 0.000057048 0.000055429 8 7 -78.2959520291 -0.0000000053 0.000017466 0.000021327 9 8 -78.2959520306 -0.0000000015 0.000003844 0.000003091 10 9 -78.2959520305 0.0000000001 0.000003208 0.000001032 11 10 -78.2959520305 -0.0000000000 0.000000697 0.000000587 12 11 -78.2959520305 0.0000000000 0.000000315 0.000000090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.7 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.2959520305 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3711843473 TOTAL ELECTRON NUMBER = 16.0000120665 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 6.75 TOTAL CPU TIME = 343.4 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 348.3 SECONDS, CPU UTILIZATION IS 98.57% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29122 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.461684 EV SYMMETRY OF STATE = A S-SQUARED = 1.0618 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.995765 8 -> 8 STATE # 2 ENERGY = 0.618652 EV SYMMETRY OF STATE = A S-SQUARED = 0.9522 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997525 9 -> 9 STATE # 3 ENERGY = 0.957270 EV SYMMETRY OF STATE = A S-SQUARED = 0.0272 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.052161 5 -> 8 6 0.113346 6 -> 8 9 0.986381 9 -> 8 45 -0.068153 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2959520305 0.000 (REFERENCE STATE) 1 A -78.2789854732 0.462 1.0618 2 A -78.2732169686 0.619 0.9522 3 A -78.2607729998 0.957 0.0272 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2789854732 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 343.4 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 348.4 SECONDS, CPU UTILIZATION IS 98.57% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.64 TOTAL CPU TIME = 348.1 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 353.0 SECONDS, CPU UTILIZATION IS 98.59% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 348.1 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 353.0 SECONDS, CPU UTILIZATION IS 98.59% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886787 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 353.3 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 358.3 SECONDS, CPU UTILIZATION IS 98.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 353.4 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 358.4 SECONDS, CPU UTILIZATION IS 98.61% BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0093647790 0.1299160308 0.0679903912 C 6.0 -1.1797906844 -0.0207476750 -0.0344023420 H 1.0 -2.0750343999 -0.7621290875 0.6565211268 H 1.0 -2.0419195015 0.5744914185 -0.7067346428 H 1.0 0.7569071520 0.5173183832 0.5893458733 H 1.0 0.3661822128 -0.7001370699 -0.6128134065 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1845170 * 2.3257480 * 2.2201632 * 1.0045222 * 2 C 1.1845170 * 0.0000000 1.3522141 * 1.2448319 * 2.1046081 * 3 H 2.3257480 * 1.3522141 * 0.0000000 1.9094809 * 3.1082779 4 H 2.2201632 * 1.2448319 * 1.9094809 * 0.0000000 3.0848864 5 H 1.0045222 * 2.1046081 * 3.1082779 3.0848864 0.0000000 6 H 1.1373291 * 1.7849822 * 2.7521976 * 2.7262525 * 1.7550073 * 6 H 1 C 1.1373291 * 2 C 1.7849822 * 3 H 2.7521976 * 4 H 2.7262525 * 5 H 1.7550073 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 353.4 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 358.4 SECONDS, CPU UTILIZATION IS 98.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 353.4 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 358.4 SECONDS, CPU UTILIZATION IS 98.61% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29122 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.461684 EV SYMMETRY OF STATE = A S-SQUARED = 1.0618 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.995765 8 -> 8 STATE # 2 ENERGY = 0.618652 EV SYMMETRY OF STATE = A S-SQUARED = 0.9522 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997525 9 -> 9 STATE # 3 ENERGY = 0.957270 EV SYMMETRY OF STATE = A S-SQUARED = 0.0272 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.052161 5 -> 8 6 0.113346 6 -> 8 9 0.986381 9 -> 8 45 -0.068153 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2959520305 0.000 (REFERENCE STATE) 1 A -78.2789854732 0.462 1.0618 2 A -78.2732169686 0.619 0.9522 3 A -78.2607729998 0.957 0.0272 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2607729998 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 353.5 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 358.5 SECONDS, CPU UTILIZATION IS 98.61% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 358.6 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 363.6 SECONDS, CPU UTILIZATION IS 98.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 358.6 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 363.6 SECONDS, CPU UTILIZATION IS 98.63% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886787 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 363.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 368.9 SECONDS, CPU UTILIZATION IS 98.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 363.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 369.0 SECONDS, CPU UTILIZATION IS 98.64% ENERGY GAP= 0.0182124734 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.256732678 0.045849897 0.043424053 2 C 0.419821474 0.014156542 0.008329089 3 H -0.051851947 -0.031421008 0.026149401 4 H -0.047286011 0.023196317 -0.028576196 5 H -0.039694610 -0.038404464 -0.043110795 6 H -0.024256228 -0.013377285 -0.006215552 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.194518091 0.004502324 0.026045392 2 C 0.300773435 0.015171453 0.002769734 3 H -0.037376934 -0.013012768 0.021281556 4 H -0.036517087 0.021471438 -0.010515283 5 H -0.042861869 -0.021614222 -0.034051186 6 H 0.010500545 -0.006518225 -0.005530213 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.062214587 -0.041347573 -0.017378661 2 C -0.119048039 0.001014910 -0.005559355 3 H 0.014475013 0.018408241 -0.004867845 4 H 0.010768924 -0.001724879 0.018060913 5 H -0.003167258 0.016790242 0.009059609 6 H 0.034756773 0.006859060 0.000685339 ESTIMATED Y E_X E_Y E_Z 1 C -0.085004781 -0.356038302 -0.043388342 2 C 0.158918559 0.510162691 -0.562238431 3 H -0.021614276 -0.180158549 0.159993953 4 H 0.132268725 -0.143305966 0.333712278 5 H -0.124259042 0.168294633 0.070579961 6 H -0.060309185 0.001045493 0.041340581 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.085025408 -0.356124696 -0.043398871 2 C 0.158957121 0.510286484 -0.562374860 3 H -0.021619521 -0.180202265 0.160032776 4 H 0.132300821 -0.143340740 0.333793255 5 H -0.124289194 0.168335471 0.070597087 6 H -0.060323819 0.001045747 0.041350613 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 -0.225625384 0.025176111 0.034734722 2 C 0.360297454 0.014663998 0.005549411 3 H -0.044614440 -0.022216888 0.023715479 4 H -0.041901549 0.022333877 -0.019545739 5 H -0.041278239 -0.030009343 -0.038580991 6 H -0.006877841 -0.009947755 -0.005872883 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.015029978 -0.009988865 -0.004198387 2 C -0.028759966 0.000245185 -0.001343045 3 H 0.003496915 0.004447115 -0.001175988 4 H 0.002601588 -0.000416701 0.004363207 5 H -0.000765155 0.004056235 0.002188646 6 H 0.008396641 0.001657031 0.000165566 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.051725707 -0.065079757 -0.009721430 2 C 0.027768671 -0.013893058 0.024980977 3 H -0.004041746 0.038749892 0.000698389 4 H -0.020821036 0.026451915 0.008942970 5 H -0.042239849 0.005185901 -0.018349107 6 H 0.091059667 0.008585108 -0.006551798 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 -0.036695729 -0.075068622 -0.013919817 2 C -0.000991296 -0.013647873 0.023637932 3 H -0.000544831 0.043197008 -0.000477599 4 H -0.018219448 0.026035213 0.013306177 5 H -0.043005005 0.009242136 -0.016160460 6 H 0.099456308 0.010242139 -0.006386232 NSERCH= 13 ENERGY= -78.2607730 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0366957 -0.0750686 -0.0139198 2 C 6.0 -0.0009913 -0.0136479 0.0236379 3 H 1.0 -0.0005448 0.0431970 -0.0004776 4 H 1.0 -0.0182194 0.0260352 0.0133062 5 H 1.0 -0.0430050 0.0092421 -0.0161605 6 H 1.0 0.0994563 0.0102421 -0.0063862 MAXIMUM GRADIENT = 0.0994563 RMS GRADIENT = 0.0359075 NSERCH: 13 E= -78.2607729998 GRAD. MAX= 0.0994563 R.M.S.= 0.0359075 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0020810124 PREDICTED ENERGY CHANGE WAS -0.0070650348 RATIO= 0.295 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.613613 TRIM/QA LAMBDA FOR NON-TS MODES = -2.58517803 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0071522900 0.1429232645 0.0689935101 C 6.0 -1.1804753432 -0.0187722590 -0.0385395640 H 1.0 -2.0741160699 -0.7683560941 0.6559306166 H 1.0 -2.0371250728 0.5692237466 -0.7086073768 H 1.0 0.7666676037 0.5156820403 0.5934117301 H 1.0 0.3491811723 -0.7019886983 -0.6112819161 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1892837 * 2.3339376 * 2.2152166 * 1.0063602 * 2 C 1.1892837 * 0.0000000 1.3574824 * 1.2363571 * 2.1157432 * 3 H 2.3339376 * 1.3574824 * 0.0000000 1.9111390 * 3.1181267 4 H 2.2152166 * 1.2363571 * 1.9111390 * 0.0000000 3.0918237 5 H 1.0063602 * 2.1157432 * 3.1181267 3.0918237 0.0000000 6 H 1.1417637 * 1.7704992 * 2.7354345 * 2.7055334 * 1.7630382 * 6 H 1 C 1.1417637 * 2 C 1.7704992 * 3 H 2.7354345 * 4 H 2.7055334 * 5 H 1.7630382 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 364.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 369.0 SECONDS, CPU UTILIZATION IS 98.64% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 364.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 369.0 SECONDS, CPU UTILIZATION IS 98.64% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2966156905 -78.2966156905 0.005447467 0.003555641 2 1 -78.2967478714 -0.0001321808 0.003348282 0.001634314 3 2 -78.2967510059 -0.0000031345 0.001853728 0.001688587 4 3 -78.2967622085 -0.0000112027 0.000253761 0.000105312 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.2968941719 -0.0001319633 0.000936535 0.000631553 6 5 -78.2968947267 -0.0000005548 0.000122918 0.000080727 7 6 -78.2968947430 -0.0000000163 0.000055464 0.000050550 8 7 -78.2968947466 -0.0000000036 0.000018297 0.000017183 9 8 -78.2968947475 -0.0000000010 0.000005688 0.000002684 10 9 -78.2968947475 0.0000000000 0.000002135 0.000000690 11 10 -78.2968947475 0.0000000000 0.000000373 0.000000416 12 11 -78.2968947475 0.0000000000 0.000000351 0.000000118 ----------------- 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 RO-BHHLYP ENERGY IS -78.2968947475 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3687640731 TOTAL ELECTRON NUMBER = 15.9999901334 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 6.56 TOTAL CPU TIME = 370.5 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 377.3 SECONDS, CPU UTILIZATION IS 98.20% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29106 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.466779 EV SYMMETRY OF STATE = A S-SQUARED = 1.0769 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.995441 8 -> 8 STATE # 2 ENERGY = 0.620938 EV SYMMETRY OF STATE = A S-SQUARED = 0.9371 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997245 9 -> 9 STATE # 3 ENERGY = 0.908345 EV SYMMETRY OF STATE = A S-SQUARED = 0.0279 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.051190 5 -> 8 6 -0.114380 6 -> 8 9 0.985952 9 -> 8 45 0.067537 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2968947475 0.000 (REFERENCE STATE) 1 A -78.2797409387 0.467 1.0769 2 A -78.2740756775 0.621 0.9371 3 A -78.2635136950 0.908 0.0279 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2797409387 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 370.6 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 377.4 SECONDS, CPU UTILIZATION IS 98.20% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.64 TOTAL CPU TIME = 375.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.0 SECONDS, CPU UTILIZATION IS 98.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 375.2 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.0 SECONDS, CPU UTILIZATION IS 98.22% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886819 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 380.5 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 387.3 SECONDS, CPU UTILIZATION IS 98.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 380.6 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 387.4 SECONDS, CPU UTILIZATION IS 98.24% BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0071522900 0.1429232645 0.0689935101 C 6.0 -1.1804753432 -0.0187722590 -0.0385395640 H 1.0 -2.0741160699 -0.7683560941 0.6559306166 H 1.0 -2.0371250728 0.5692237466 -0.7086073768 H 1.0 0.7666676037 0.5156820403 0.5934117301 H 1.0 0.3491811723 -0.7019886983 -0.6112819161 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1892837 * 2.3339376 * 2.2152166 * 1.0063602 * 2 C 1.1892837 * 0.0000000 1.3574824 * 1.2363571 * 2.1157432 * 3 H 2.3339376 * 1.3574824 * 0.0000000 1.9111390 * 3.1181267 4 H 2.2152166 * 1.2363571 * 1.9111390 * 0.0000000 3.0918237 5 H 1.0063602 * 2.1157432 * 3.1181267 3.0918237 0.0000000 6 H 1.1417637 * 1.7704992 * 2.7354345 * 2.7055334 * 1.7630382 * 6 H 1 C 1.1417637 * 2 C 1.7704992 * 3 H 2.7354345 * 4 H 2.7055334 * 5 H 1.7630382 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 380.6 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 387.4 SECONDS, CPU UTILIZATION IS 98.24% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 380.6 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 387.4 SECONDS, CPU UTILIZATION IS 98.24% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29106 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.466779 EV SYMMETRY OF STATE = A S-SQUARED = 1.0769 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.995441 8 -> 8 STATE # 2 ENERGY = 0.620938 EV SYMMETRY OF STATE = A S-SQUARED = 0.9371 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.997245 9 -> 9 STATE # 3 ENERGY = 0.908345 EV SYMMETRY OF STATE = A S-SQUARED = 0.0279 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.051190 5 -> 8 6 -0.114380 6 -> 8 9 0.985952 9 -> 8 45 0.067537 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2968947475 0.000 (REFERENCE STATE) 1 A -78.2797409387 0.467 1.0769 2 A -78.2740756775 0.621 0.9371 3 A -78.2635136950 0.908 0.0279 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2635136950 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 380.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 387.5 SECONDS, CPU UTILIZATION IS 98.24% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.10 TOTAL CPU TIME = 385.8 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 392.6 SECONDS, CPU UTILIZATION IS 98.26% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 385.8 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 392.6 SECONDS, CPU UTILIZATION IS 98.26% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886819 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 391.1 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.0 SECONDS, CPU UTILIZATION IS 98.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 391.2 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.0 SECONDS, CPU UTILIZATION IS 98.28% ENERGY GAP= 0.0162272438 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.245690990 0.046840873 0.043829639 2 C 0.408331228 0.014419943 0.007276855 3 H -0.051822405 -0.032023750 0.026134136 4 H -0.046292449 0.022626403 -0.028196339 5 H -0.038164537 -0.036766982 -0.042193858 6 H -0.026360846 -0.015096488 -0.006850432 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.183117941 0.002536018 0.026200250 2 C 0.287153723 0.015556661 0.001358136 3 H -0.037381894 -0.013107704 0.021859744 4 H -0.036015744 0.021451544 -0.010186467 5 H -0.041406275 -0.019464634 -0.032994688 6 H 0.010768131 -0.006971885 -0.006236974 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.062573049 -0.044304855 -0.017629389 2 C -0.121177505 0.001136718 -0.005918719 3 H 0.014440511 0.018916046 -0.004274392 4 H 0.010276705 -0.001174859 0.018009872 5 H -0.003241738 0.017302348 0.009199170 6 H 0.037128977 0.008124603 0.000613458 ESTIMATED Y E_X E_Y E_Z 1 C 0.087048111 0.354684055 0.042818179 2 C -0.162828450 -0.510133997 0.562061011 3 H 0.022089699 0.180764541 -0.160155219 4 H -0.131916372 0.143250637 -0.333122349 5 H 0.124156185 -0.167744922 -0.070283166 6 H 0.061450827 -0.000820314 -0.041318456 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.087067377 0.354762554 0.042827656 2 C -0.162864488 -0.510246901 0.562185408 3 H 0.022094588 0.180804548 -0.160190665 4 H -0.131945568 0.143282341 -0.333196077 5 H 0.124183663 -0.167782047 -0.070298721 6 H 0.061464427 -0.000820495 -0.041327601 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 -0.214404465 0.024688445 0.035014944 2 C 0.347742475 0.014988302 0.004317495 3 H -0.044602150 -0.022565727 0.023996940 4 H -0.041154097 0.022038974 -0.019191403 5 H -0.039785406 -0.028115808 -0.037594273 6 H -0.007796357 -0.011034186 -0.006543703 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.013173305 -0.009327360 -0.003711459 2 C -0.025511115 0.000239310 -0.001246049 3 H 0.003040115 0.003982335 -0.000899874 4 H 0.002163522 -0.000247339 0.003791561 5 H -0.000682473 0.003642608 0.001936672 6 H 0.007816646 0.001710447 0.000129149 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.050162943 -0.065796868 -0.007084281 2 C 0.030032406 -0.013747232 0.024132356 3 H -0.006574720 0.036658759 0.003218737 4 H -0.023242980 0.027936050 0.005878907 5 H -0.040318824 0.005409491 -0.018598154 6 H 0.090267060 0.009539799 -0.007547565 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 -0.036989637 -0.075124228 -0.010795740 2 C 0.004521291 -0.013507923 0.022886307 3 H -0.003534605 0.040641094 0.002318862 4 H -0.021079457 0.027688711 0.009670468 5 H -0.041001296 0.009052100 -0.016661482 6 H 0.098083705 0.011250245 -0.007418415 NSERCH= 14 ENERGY= -78.2635137 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0369896 -0.0751242 -0.0107957 2 C 6.0 0.0045213 -0.0135079 0.0228863 3 H 1.0 -0.0035346 0.0406411 0.0023189 4 H 1.0 -0.0210795 0.0276887 0.0096705 5 H 1.0 -0.0410013 0.0090521 -0.0166615 6 H 1.0 0.0980837 0.0112502 -0.0074184 MAXIMUM GRADIENT = 0.0980837 RMS GRADIENT = 0.0354901 NSERCH: 14 E= -78.2635136950 GRAD. MAX= 0.0980837 R.M.S.= 0.0354901 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0027406951 PREDICTED ENERGY CHANGE WAS -0.0069490074 RATIO= 0.394 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.536502 TRIM/QA LAMBDA FOR NON-TS MODES = -2.51954901 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0053781064 0.1560370490 0.0692233715 C 6.0 -1.1821949742 -0.0168273634 -0.0425278112 H 1.0 -2.0725297677 -0.7740256716 0.6547784622 H 1.0 -2.0315744513 0.5635222736 -0.7097276793 H 1.0 0.7762609357 0.5139089990 0.5976391267 H 1.0 0.3323963639 -0.7039032866 -0.6094784699 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1946834 * 2.3411551 * 2.2086830 * 1.0090863 * 2 C 1.1946834 * 0.0000000 1.3609854 * 1.2261349 * 2.1276852 * 3 H 2.3411551 * 1.3609854 * 0.0000000 1.9111747 * 3.1269233 4 H 2.2086830 * 1.2261349 * 1.9111747 * 0.0000000 3.0976780 5 H 1.0090863 * 2.1276852 * 3.1269233 3.0976780 0.0000000 6 H 1.1463966 * 1.7571264 * 2.7178912 * 2.6841713 * 1.7712186 * 6 H 1 C 1.1463966 * 2 C 1.7571264 * 3 H 2.7178912 * 4 H 2.6841713 * 5 H 1.7712186 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 391.2 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.0 SECONDS, CPU UTILIZATION IS 98.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262738 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 391.2 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.1 SECONDS, CPU UTILIZATION IS 98.28% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.2982372345 -78.2982372345 0.005911904 0.003422361 2 1 -78.2983720177 -0.0001347833 0.003652196 0.001804282 3 2 -78.2983781314 -0.0000061137 0.001886473 0.001733850 4 3 -78.2983902635 -0.0000121320 0.000328623 0.000115140 5 4 -78.2983904310 -0.0000001675 0.000052826 0.000040035 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.2985653581 -0.0001749271 0.000854609 0.000554808 7 6 -78.2985659021 -0.0000005440 0.000139556 0.000069491 8 7 -78.2985659163 -0.0000000142 0.000052066 0.000046672 9 8 -78.2985659233 -0.0000000070 0.000017399 0.000018295 10 9 -78.2985659241 -0.0000000008 0.000007184 0.000002757 11 10 -78.2985659242 -0.0000000001 0.000001822 0.000002061 12 11 -78.2985659241 0.0000000001 0.000001211 0.000000464 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 5.9 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.2985659241 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3664297670 TOTAL ELECTRON NUMBER = 15.9999731763 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.92 TOTAL CPU TIME = 397.1 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 404.0 SECONDS, CPU UTILIZATION IS 98.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29106 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.473569 EV SYMMETRY OF STATE = A S-SQUARED = 1.0945 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.995007 8 -> 8 STATE # 2 ENERGY = 0.623061 EV SYMMETRY OF STATE = A S-SQUARED = 0.9194 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.996840 9 -> 9 STATE # 3 ENERGY = 0.864818 EV SYMMETRY OF STATE = A S-SQUARED = 0.0290 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050363 5 -> 8 6 -0.115910 6 -> 8 9 0.985361 9 -> 8 45 0.066819 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2985659241 0.000 (REFERENCE STATE) 1 A -78.2811625886 0.474 1.0945 2 A -78.2756688533 0.623 0.9194 3 A -78.2667844543 0.865 0.0290 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2811625886 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 397.2 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 404.0 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.65 TOTAL CPU TIME = 401.8 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 408.7 SECONDS, CPU UTILIZATION IS 98.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 401.8 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 408.7 SECONDS, CPU UTILIZATION IS 98.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886787 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 407.1 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 414.0 SECONDS, CPU UTILIZATION IS 98.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 407.2 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 98.34% BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0053781064 0.1560370490 0.0692233715 C 6.0 -1.1821949742 -0.0168273634 -0.0425278112 H 1.0 -2.0725297677 -0.7740256716 0.6547784622 H 1.0 -2.0315744513 0.5635222736 -0.7097276793 H 1.0 0.7762609357 0.5139089990 0.5976391267 H 1.0 0.3323963639 -0.7039032866 -0.6094784699 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.1946834 * 2.3411551 * 2.2086830 * 1.0090863 * 2 C 1.1946834 * 0.0000000 1.3609854 * 1.2261349 * 2.1276852 * 3 H 2.3411551 * 1.3609854 * 0.0000000 1.9111747 * 3.1269233 4 H 2.2086830 * 1.2261349 * 1.9111747 * 0.0000000 3.0976780 5 H 1.0090863 * 2.1276852 * 3.1269233 3.0976780 0.0000000 6 H 1.1463966 * 1.7571264 * 2.7178912 * 2.6841713 * 1.7712186 * 6 H 1 C 1.1463966 * 2 C 1.7571264 * 3 H 2.7178912 * 4 H 2.6841713 * 5 H 1.7712186 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 407.2 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 98.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262738 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 407.2 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 414.1 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29106 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.473569 EV SYMMETRY OF STATE = A S-SQUARED = 1.0945 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.995007 8 -> 8 STATE # 2 ENERGY = 0.623061 EV SYMMETRY OF STATE = A S-SQUARED = 0.9194 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 18 -0.996840 9 -> 9 STATE # 3 ENERGY = 0.864818 EV SYMMETRY OF STATE = A S-SQUARED = 0.0290 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050363 5 -> 8 6 -0.115910 6 -> 8 9 0.985361 9 -> 8 45 0.066819 9 -> 12 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.2985659241 0.000 (REFERENCE STATE) 1 A -78.2811625886 0.474 1.0945 2 A -78.2756688533 0.623 0.9194 3 A -78.2667844543 0.865 0.0290 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2667844543 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 407.3 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 414.2 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 412.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 419.2 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 412.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 419.2 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886787 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 417.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 424.6 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 417.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 424.6 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0143781343 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.234701123 0.047825346 0.044031205 2 C 0.395556756 0.014707604 0.005584129 3 H -0.051795032 -0.032609824 0.026121828 4 H -0.044841346 0.021779530 -0.027469177 5 H -0.035890270 -0.034848428 -0.040838116 6 H -0.028328985 -0.016854227 -0.007429869 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.171757863 0.000568931 0.026286034 2 C 0.272220324 0.015905870 -0.000538547 3 H -0.037327338 -0.013214607 0.022371827 4 H -0.035050450 0.021198516 -0.009599844 5 H -0.039156611 -0.016990899 -0.031561821 6 H 0.011071938 -0.007467811 -0.006957649 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.062943260 -0.047256415 -0.017745171 2 C -0.123336432 0.001198266 -0.006122676 3 H 0.014467694 0.019395217 -0.003750001 4 H 0.009790896 -0.000581014 0.017869333 5 H -0.003266341 0.017857530 0.009276295 6 H 0.039400923 0.009386417 0.000472220 ESTIMATED Y E_X E_Y E_Z 1 C -0.088523281 -0.353645574 -0.042403536 2 C 0.165685148 0.510114591 -0.561929715 3 H -0.022430165 -0.181212721 0.160258217 4 H 0.131676209 -0.143225032 0.332702938 5 H -0.124081619 0.167339787 0.070067494 6 H -0.062326291 0.000628950 0.041304603 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.088541010 -0.353716401 -0.042412029 2 C 0.165718330 0.510216755 -0.562042256 3 H -0.022434658 -0.181249014 0.160290313 4 H 0.131702581 -0.143253717 0.332769570 5 H -0.124106470 0.167373301 0.070081527 6 H -0.062338773 0.000629076 0.041312875 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 -0.203229493 0.024197138 0.035158620 2 C 0.333888540 0.015306737 0.002522791 3 H -0.044561185 -0.022912216 0.024246827 4 H -0.039945898 0.021489023 -0.018534510 5 H -0.037523441 -0.025919664 -0.036199968 6 H -0.008628523 -0.012161019 -0.007193759 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.011486154 -0.008623552 -0.003238214 2 C -0.022506957 0.000218665 -0.001117292 3 H 0.002640126 0.003539322 -0.000684316 4 H 0.001786684 -0.000106026 0.003260872 5 H -0.000596056 0.003258718 0.001692778 6 H 0.007190048 0.001712873 0.000086173 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.048714666 -0.065667395 -0.004211110 2 C 0.031602722 -0.013599262 0.022995450 3 H -0.008915889 0.034278553 0.005397090 4 H -0.024961548 0.029025981 0.003064821 5 H -0.037534719 0.005941703 -0.018600143 6 H 0.088524100 0.010020420 -0.008646109 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 -0.037228512 -0.074290947 -0.007449324 2 C 0.009095765 -0.013380597 0.021878158 3 H -0.006275763 0.037817875 0.004712774 4 H -0.023174864 0.028919956 0.006325694 5 H -0.038130775 0.009200421 -0.016907365 6 H 0.095714148 0.011733293 -0.008559937 NSERCH= 15 ENERGY= -78.2667845 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0372285 -0.0742909 -0.0074493 2 C 6.0 0.0090958 -0.0133806 0.0218782 3 H 1.0 -0.0062758 0.0378179 0.0047128 4 H 1.0 -0.0231749 0.0289200 0.0063257 5 H 1.0 -0.0381308 0.0092004 -0.0169074 6 H 1.0 0.0957141 0.0117333 -0.0085599 MAXIMUM GRADIENT = 0.0957141 RMS GRADIENT = 0.0348033 NSERCH: 15 E= -78.2667844543 GRAD. MAX= 0.0957141 R.M.S.= 0.0348033 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0032707594 PREDICTED ENERGY CHANGE WAS -0.0068004364 RATIO= 0.481 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.781110 TRIM/QA LAMBDA FOR NON-TS MODES = -2.45385212 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0035992591 0.1691418297 0.0687349902 C 6.0 -1.1847389772 -0.0148309090 -0.0463049536 H 1.0 -2.0703304918 -0.7792261838 0.6531247128 H 1.0 -2.0255166683 0.5574901332 -0.7102392744 H 1.0 0.7854271602 0.5119978579 0.6019884816 H 1.0 0.3157382361 -0.7058607280 -0.6073969566 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2009043 * 2.3478269 * 2.2013099 * 1.0121622 * 2 C 1.2009043 * 0.0000000 1.3630020 * 1.2146058 * 2.1399504 * 3 H 2.3478269 * 1.3630020 * 0.0000000 1.9098639 * 3.1345217 4 H 2.2013099 * 1.2146058 * 1.9098639 * 0.0000000 3.1024855 5 H 1.0121622 * 2.1399504 * 3.1345217 3.1024855 0.0000000 6 H 1.1509823 * 1.7446427 * 2.6995595 * 2.6623498 * 1.7794382 * 6 H 1 C 1.1509823 * 2 C 1.7446427 * 3 H 2.6995595 * 4 H 2.6623498 * 5 H 1.7794382 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 417.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 424.6 SECONDS, CPU UTILIZATION IS 98.37% 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 = 417.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 424.7 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3004829639 -78.3004829639 0.006320728 0.003461123 2 1 -78.3006222933 -0.0001393294 0.003849566 0.001927138 3 2 -78.3006313307 -0.0000090374 0.001882411 0.001749116 4 3 -78.3006438371 -0.0000125064 0.000389498 0.000131767 5 4 -78.3006440555 -0.0000002184 0.000054640 0.000037353 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3008700138 -0.0002259582 0.000774224 0.000509466 7 6 -78.3008705524 -0.0000005387 0.000134296 0.000067672 8 7 -78.3008705665 -0.0000000141 0.000046637 0.000043802 9 8 -78.3008705721 -0.0000000056 0.000015922 0.000014722 10 9 -78.3008705728 -0.0000000008 0.000007151 0.000002697 11 10 -78.3008705729 -0.0000000001 0.000001810 0.000001960 12 11 -78.3008705729 0.0000000001 0.000001156 0.000000436 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3008705729 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3641897366 TOTAL ELECTRON NUMBER = 15.9999614555 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.81 TOTAL CPU TIME = 423.6 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 430.5 SECONDS, CPU UTILIZATION IS 98.39% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29080 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.481995 EV SYMMETRY OF STATE = A S-SQUARED = 1.1151 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.994421 8 -> 8 18 -0.055059 9 -> 9 STATE # 2 ENERGY = 0.625333 EV SYMMETRY OF STATE = A S-SQUARED = 0.8988 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.052187 8 -> 8 18 -0.996273 9 -> 9 STATE # 3 ENERGY = 0.826611 EV SYMMETRY OF STATE = A S-SQUARED = 0.0303 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.117910 6 -> 8 9 -0.984601 9 -> 8 45 0.066381 9 -> 12 81 0.050948 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3008705729 0.000 (REFERENCE STATE) 1 A -78.2831575716 0.482 1.1151 2 A -78.2778899963 0.625 0.8988 3 A -78.2704931859 0.827 0.0303 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2831575716 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 423.6 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 430.5 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.68 TOTAL CPU TIME = 428.3 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 435.4 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 428.3 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 435.4 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886355 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 433.6 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.1 SECONDS, CPU UTILIZATION IS 98.30% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 433.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.2 SECONDS, CPU UTILIZATION IS 98.30% BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0035992591 0.1691418297 0.0687349902 C 6.0 -1.1847389772 -0.0148309090 -0.0463049536 H 1.0 -2.0703304918 -0.7792261838 0.6531247128 H 1.0 -2.0255166683 0.5574901332 -0.7102392744 H 1.0 0.7854271602 0.5119978579 0.6019884816 H 1.0 0.3157382361 -0.7058607280 -0.6073969566 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2009043 * 2.3478269 * 2.2013099 * 1.0121622 * 2 C 1.2009043 * 0.0000000 1.3630020 * 1.2146058 * 2.1399504 * 3 H 2.3478269 * 1.3630020 * 0.0000000 1.9098639 * 3.1345217 4 H 2.2013099 * 1.2146058 * 1.9098639 * 0.0000000 3.1024855 5 H 1.0121622 * 2.1399504 * 3.1345217 3.1024855 0.0000000 6 H 1.1509823 * 1.7446427 * 2.6995595 * 2.6623498 * 1.7794382 * 6 H 1 C 1.1509823 * 2 C 1.7446427 * 3 H 2.6995595 * 4 H 2.6623498 * 5 H 1.7794382 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 433.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.2 SECONDS, CPU UTILIZATION IS 98.30% 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 = 433.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.2 SECONDS, CPU UTILIZATION IS 98.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29080 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.481995 EV SYMMETRY OF STATE = A S-SQUARED = 1.1151 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.994421 8 -> 8 18 -0.055059 9 -> 9 STATE # 2 ENERGY = 0.625333 EV SYMMETRY OF STATE = A S-SQUARED = 0.8988 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.052187 8 -> 8 18 -0.996273 9 -> 9 STATE # 3 ENERGY = 0.826611 EV SYMMETRY OF STATE = A S-SQUARED = 0.0303 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.117910 6 -> 8 9 -0.984601 9 -> 8 45 0.066381 9 -> 12 81 0.050948 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3008705729 0.000 (REFERENCE STATE) 1 A -78.2831575716 0.482 1.1151 2 A -78.2778899963 0.625 0.8988 3 A -78.2704931859 0.827 0.0303 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2704931859 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 433.8 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 441.3 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.01 TOTAL CPU TIME = 438.8 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 446.3 SECONDS, CPU UTILIZATION IS 98.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 438.8 ( 7.3 MIN) TOTAL WALL CLOCK TIME= 446.3 SECONDS, CPU UTILIZATION IS 98.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2886355 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 444.1 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 451.7 SECONDS, CPU UTILIZATION IS 98.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 444.2 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 451.7 SECONDS, CPU UTILIZATION IS 98.33% ENERGY GAP= 0.0126643856 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.222941084 0.049089637 0.044320281 2 C 0.381301430 0.014977409 0.003208036 3 H -0.051819427 -0.033215869 0.026137615 4 H -0.042973174 0.020640302 -0.026397547 5 H -0.033333274 -0.032891411 -0.039336162 6 H -0.030234472 -0.018600068 -0.007932223 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.159556832 -0.001138025 0.026582572 2 C 0.255745523 0.016216570 -0.002991808 3 H -0.037262803 -0.013395518 0.022827146 4 H -0.033674395 0.020698877 -0.008736555 5 H -0.036583398 -0.014433242 -0.030069348 6 H 0.011331905 -0.007948661 -0.007612008 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.063384252 -0.050227662 -0.017737709 2 C -0.125555907 0.001239161 -0.006199844 3 H 0.014556624 0.019820351 -0.003310469 4 H 0.009298779 0.000058575 0.017660992 5 H -0.003250124 0.018458169 0.009266814 6 H 0.041566377 0.010651406 0.000320215 ESTIMATED Y E_X E_Y E_Z 1 C 0.089593482 0.352848746 0.042102889 2 C -0.167782067 -0.510102325 0.561834651 3 H 0.022676187 0.181544929 -0.160324432 4 H -0.131512042 0.143217435 -0.332404780 5 H 0.124028121 -0.167039210 -0.069911089 6 H 0.062996319 -0.000469575 -0.041297239 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.089609685 0.352912559 0.042110503 2 C -0.167812411 -0.510194577 0.561936259 3 H 0.022680288 0.181577762 -0.160353426 4 H -0.131535826 0.143243336 -0.332464896 5 H 0.124050552 -0.167069420 -0.069923733 6 H 0.063007712 -0.000469660 -0.041304707 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 -0.191248958 0.023975806 0.035451426 2 C 0.318523477 0.015596989 0.000108114 3 H -0.044541115 -0.023305694 0.024482381 4 H -0.038323784 0.020669589 -0.017567051 5 H -0.034958336 -0.023662326 -0.034702755 6 H -0.009451283 -0.013274365 -0.007772116 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.009965789 -0.007897202 -0.002788867 2 C -0.019740923 0.000194831 -0.000974790 3 H 0.002288711 0.003116317 -0.000520499 4 H 0.001462030 0.000009210 0.002776805 5 H -0.000511011 0.002902144 0.001457004 6 H 0.006535404 0.001674701 0.000050347 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.046549733 -0.064369950 -0.000870600 2 C 0.032495002 -0.013357408 0.021385509 3 H -0.011179531 0.031475259 0.007260257 4 H -0.026078022 0.029691170 0.000560449 5 H -0.034391292 0.006483348 -0.018702084 6 H 0.085703575 0.010077581 -0.009633532 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 -0.036583944 -0.072267152 -0.003659467 2 C 0.012754079 -0.013162577 0.020410719 3 H -0.008890820 0.034591576 0.006739759 4 H -0.024615992 0.029700379 0.003337255 5 H -0.034902303 0.009385492 -0.017245080 6 H 0.092238980 0.011752281 -0.009583185 NSERCH= 16 ENERGY= -78.2704932 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0365839 -0.0722672 -0.0036595 2 C 6.0 0.0127541 -0.0131626 0.0204107 3 H 1.0 -0.0088908 0.0345916 0.0067398 4 H 1.0 -0.0246160 0.0297004 0.0033373 5 H 1.0 -0.0349023 0.0093855 -0.0172451 6 H 1.0 0.0922390 0.0117523 -0.0095832 MAXIMUM GRADIENT = 0.0922390 RMS GRADIENT = 0.0337381 NSERCH: 16 E= -78.2704931859 GRAD. MAX= 0.0922390 R.M.S.= 0.0337381 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0037087316 PREDICTED ENERGY CHANGE WAS -0.0066396745 RATIO= 0.559 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.391963 TRIM/QA LAMBDA FOR NON-TS MODES = -2.38602786 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0014803554 0.1821272049 0.0675367580 C 6.0 -1.1879304819 -0.0127090361 -0.0497939464 H 1.0 -2.0675615890 -0.7840494054 0.6510320726 H 1.0 -2.0191623589 0.5512180987 -0.7102935326 H 1.0 0.7940016917 0.5099823492 0.6064821029 H 1.0 0.2991130935 -0.7078572113 -0.6050564545 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2080528 * 2.3542845 * 2.1936929 * 1.0152550 * 2 C 1.2080528 * 0.0000000 1.3637720 * 1.2021730 * 2.1521988 * 3 H 2.3542845 * 1.3637720 * 0.0000000 1.9074824 * 3.1408673 4 H 2.1936929 * 1.2021730 * 1.9074824 * 0.0000000 3.1063629 5 H 1.0152550 * 2.1521988 * 3.1408673 3.1063629 0.0000000 6 H 1.1553399 * 1.7328722 * 2.6804314 * 2.6402171 * 1.7877006 * 6 H 1 C 1.1553399 * 2 C 1.7328722 * 3 H 2.6804314 * 4 H 2.6402171 * 5 H 1.7877006 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 444.2 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 451.7 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262730 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 444.2 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 451.8 SECONDS, CPU UTILIZATION IS 98.33% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3032480632 -78.3032480632 0.006647579 0.003631588 2 1 -78.3033935447 -0.0001454815 0.003963336 0.002004097 3 2 -78.3034048911 -0.0000113464 0.001862102 0.001751087 4 3 -78.3034175077 -0.0000126166 0.000431078 0.000145850 5 4 -78.3034177755 -0.0000002678 0.000057282 0.000037135 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3036967198 -0.0002789443 0.000675576 0.000539088 7 6 -78.3036972485 -0.0000005287 0.000131786 0.000062373 8 7 -78.3036972617 -0.0000000132 0.000045305 0.000043330 9 8 -78.3036972667 -0.0000000049 0.000015030 0.000017483 10 9 -78.3036972674 -0.0000000007 0.000006860 0.000002505 11 10 -78.3036972675 -0.0000000001 0.000001728 0.000001892 12 11 -78.3036972674 0.0000000001 0.000001064 0.000000380 ---------------- ENERGY CONVERGED ---------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3036972674 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3620389167 TOTAL ELECTRON NUMBER = 15.9999544717 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.81 TOTAL CPU TIME = 450.0 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 457.6 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29095 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.491987 EV SYMMETRY OF STATE = A S-SQUARED = 1.1394 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.993611 8 -> 8 18 -0.067412 9 -> 9 STATE # 2 ENERGY = 0.627954 EV SYMMETRY OF STATE = A S-SQUARED = 0.8744 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.064422 8 -> 8 18 0.995476 9 -> 9 STATE # 3 ENERGY = 0.793577 EV SYMMETRY OF STATE = A S-SQUARED = 0.0319 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.120372 6 -> 8 9 0.983662 9 -> 8 45 0.066507 9 -> 12 81 0.052765 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3036972674 0.000 (REFERENCE STATE) 1 A -78.2856170714 0.492 1.1394 2 A -78.2806203763 0.628 0.8744 3 A -78.2745338626 0.794 0.0319 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2856170714 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 450.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 457.7 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.11 TOTAL CPU TIME = 454.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 461.8 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 454.2 ( 7.6 MIN) TOTAL WALL CLOCK TIME= 461.8 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2885683 WORDS. STEP CPU TIME = 5.28 TOTAL CPU TIME = 459.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 467.1 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 459.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 467.1 SECONDS, CPU UTILIZATION IS 98.38% BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0014803554 0.1821272049 0.0675367580 C 6.0 -1.1879304819 -0.0127090361 -0.0497939464 H 1.0 -2.0675615890 -0.7840494054 0.6510320726 H 1.0 -2.0191623589 0.5512180987 -0.7102935326 H 1.0 0.7940016917 0.5099823492 0.6064821029 H 1.0 0.2991130935 -0.7078572113 -0.6050564545 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2080528 * 2.3542845 * 2.1936929 * 1.0152550 * 2 C 1.2080528 * 0.0000000 1.3637720 * 1.2021730 * 2.1521988 * 3 H 2.3542845 * 1.3637720 * 0.0000000 1.9074824 * 3.1408673 4 H 2.1936929 * 1.2021730 * 1.9074824 * 0.0000000 3.1063629 5 H 1.0152550 * 2.1521988 * 3.1408673 3.1063629 0.0000000 6 H 1.1553399 * 1.7328722 * 2.6804314 * 2.6402171 * 1.7877006 * 6 H 1 C 1.1553399 * 2 C 1.7328722 * 3 H 2.6804314 * 4 H 2.6402171 * 5 H 1.7877006 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 459.5 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 467.1 SECONDS, CPU UTILIZATION IS 98.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262730 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 459.6 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 467.2 SECONDS, CPU UTILIZATION IS 98.38% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29095 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.491987 EV SYMMETRY OF STATE = A S-SQUARED = 1.1394 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.993611 8 -> 8 18 -0.067412 9 -> 9 STATE # 2 ENERGY = 0.627954 EV SYMMETRY OF STATE = A S-SQUARED = 0.8744 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.064422 8 -> 8 18 0.995476 9 -> 9 STATE # 3 ENERGY = 0.793577 EV SYMMETRY OF STATE = A S-SQUARED = 0.0319 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.120372 6 -> 8 9 0.983662 9 -> 8 45 0.066507 9 -> 12 81 0.052765 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3036972674 0.000 (REFERENCE STATE) 1 A -78.2856170714 0.492 1.1394 2 A -78.2806203763 0.628 0.8744 3 A -78.2745338626 0.794 0.0319 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2745338626 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 459.6 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 467.2 SECONDS, CPU UTILIZATION IS 98.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.00 TOTAL CPU TIME = 464.6 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 472.2 SECONDS, CPU UTILIZATION IS 98.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 464.6 ( 7.7 MIN) TOTAL WALL CLOCK TIME= 472.2 SECONDS, CPU UTILIZATION IS 98.39% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2885683 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 469.9 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 477.5 SECONDS, CPU UTILIZATION IS 98.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 470.0 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 477.6 SECONDS, CPU UTILIZATION IS 98.41% ENERGY GAP= 0.0110832088 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.210006501 0.050775041 0.044854197 2 C 0.365570880 0.015213157 0.000134593 3 H -0.051926362 -0.033876410 0.026192878 4 H -0.040725016 0.019206948 -0.024982269 5 H -0.030783649 -0.031012597 -0.037862634 6 H -0.032129351 -0.020306140 -0.008336764 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.146086087 -0.002462021 0.027232875 2 C 0.237726192 0.016511003 -0.006016760 3 H -0.037224893 -0.013693026 0.023238246 4 H -0.031925325 0.019929048 -0.007596517 5 H -0.033983136 -0.011919779 -0.028694527 6 H 0.011493249 -0.008365225 -0.008163315 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.063920415 -0.053237062 -0.017621322 2 C -0.127844688 0.001297845 -0.006151353 3 H 0.014701468 0.020183384 -0.002954632 4 H 0.008799692 0.000722100 0.017385752 5 H -0.003199487 0.019092818 0.009168106 6 H 0.043622600 0.011940914 0.000173449 ESTIMATED Y E_X E_Y E_Z 1 C -0.090361963 -0.352245561 -0.041888751 2 C 0.169304196 0.510094285 -0.561767268 3 H -0.022852703 -0.181787329 0.160366692 4 H 0.131401276 -0.143220098 0.332195532 5 H -0.123990471 0.166818056 0.069799870 6 H -0.063500335 0.000340648 0.041293926 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.090376900 -0.352303787 -0.041895675 2 C 0.169332182 0.510178605 -0.561860130 3 H -0.022856480 -0.181817379 0.160393201 4 H 0.131422997 -0.143243773 0.332250444 5 H -0.124010967 0.166845631 0.069811408 6 H -0.063510831 0.000340704 0.041300752 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 -0.178046294 0.024156510 0.036043536 2 C 0.301648536 0.015862080 -0.002941084 3 H -0.044575627 -0.023784718 0.024715562 4 H -0.036325171 0.019567998 -0.016289393 5 H -0.032383393 -0.021466188 -0.033278581 6 H -0.010318051 -0.014335683 -0.008250040 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.008602034 -0.007164331 -0.002371374 2 C -0.017204588 0.000174656 -0.000827813 3 H 0.001978437 0.002716161 -0.000397617 4 H 0.001184211 0.000097176 0.002339672 5 H -0.000430568 0.002569399 0.001233790 6 H 0.005870473 0.001606938 0.000023342 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.043230175 -0.061773989 0.002995750 2 C 0.032712454 -0.012957939 0.019250564 3 H -0.013440810 0.028231789 0.008855714 4 H -0.026632460 0.029856726 -0.001613589 5 H -0.031209429 0.006855796 -0.019043587 6 H 0.081800419 0.009787618 -0.010444851 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 -0.034628140 -0.068938321 0.000624376 2 C 0.015507867 -0.012783282 0.018422751 3 H -0.011462372 0.030947950 0.008458097 4 H -0.025448249 0.029953902 0.000726083 5 H -0.031639997 0.009425195 -0.017809797 6 H 0.087670892 0.011394556 -0.010421509 NSERCH= 17 ENERGY= -78.2745339 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0346281 -0.0689383 0.0006244 2 C 6.0 0.0155079 -0.0127833 0.0184228 3 H 1.0 -0.0114624 0.0309480 0.0084581 4 H 1.0 -0.0254482 0.0299539 0.0007261 5 H 1.0 -0.0316400 0.0094252 -0.0178098 6 H 1.0 0.0876709 0.0113946 -0.0104215 MAXIMUM GRADIENT = 0.0876709 RMS GRADIENT = 0.0322603 NSERCH: 17 E= -78.2745338626 GRAD. MAX= 0.0876709 R.M.S.= 0.0322603 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0040406766 PREDICTED ENERGY CHANGE WAS -0.0064548120 RATIO= 0.626 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 6.179467 TRIM/QA LAMBDA FOR NON-TS MODES = -2.30140010 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0010770428 0.1948945796 0.0655623069 C 6.0 -1.1916243939 -0.0104209870 -0.0529175484 H 1.0 -2.0642024965 -0.7885292712 0.6485368263 H 1.0 -2.0126467024 0.5447693471 -0.7099916256 H 1.0 0.8018963347 0.5078773355 0.6111767335 H 1.0 0.2824802153 -0.7098790040 -0.6024596927 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2160299 * 2.3605850 * 2.1860877 * 1.0183147 * 2 C 1.2160299 * 0.0000000 1.3634087 * 1.1891427 * 2.1642041 * 3 H 2.3605850 * 1.3634087 * 0.0000000 1.9041908 * 3.1458844 4 H 2.1860877 * 1.1891427 * 1.9041908 * 0.0000000 3.1094211 5 H 1.0183147 * 2.1642041 * 3.1458844 3.1094211 0.0000000 6 H 1.1593345 * 1.7216918 * 2.6604695 * 2.6178833 * 1.7960058 * 6 H 1 C 1.1593345 * 2 C 1.7216918 * 3 H 2.6604695 * 4 H 2.6178833 * 5 H 1.7960058 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 470.0 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 477.6 SECONDS, CPU UTILIZATION IS 98.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262730 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 470.0 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 477.6 SECONDS, CPU UTILIZATION IS 98.41% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3063868483 -78.3063868483 0.006814109 0.003756809 2 1 -78.3065390477 -0.0001521994 0.003992640 0.002027331 3 2 -78.3065518628 -0.0000128151 0.001827361 0.001740789 4 3 -78.3065644967 -0.0000126339 0.000452758 0.000154125 5 4 -78.3065648006 -0.0000003039 0.000063224 0.000037553 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3068929639 -0.0003281633 0.000584990 0.000558384 7 6 -78.3068934764 -0.0000005126 0.000129147 0.000053859 8 7 -78.3068934883 -0.0000000119 0.000045569 0.000043986 9 8 -78.3068934928 -0.0000000045 0.000014095 0.000016824 10 9 -78.3068934934 -0.0000000006 0.000006145 0.000002177 11 10 -78.3068934935 -0.0000000001 0.000001569 0.000001751 12 11 -78.3068934935 0.0000000001 0.000000937 0.000000332 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3068934935 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3600113149 TOTAL ELECTRON NUMBER = 15.9999512958 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.83 TOTAL CPU TIME = 475.9 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 483.5 SECONDS, CPU UTILIZATION IS 98.43% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29092 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.503422 EV SYMMETRY OF STATE = A S-SQUARED = 1.1686 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.992446 8 -> 8 18 -0.082340 9 -> 9 STATE # 2 ENERGY = 0.630930 EV SYMMETRY OF STATE = A S-SQUARED = 0.8450 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.079217 8 -> 8 18 -0.994320 9 -> 9 STATE # 3 ENERGY = 0.765295 EV SYMMETRY OF STATE = A S-SQUARED = 0.0339 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050438 5 -> 8 6 0.123235 6 -> 8 9 -0.982543 9 -> 8 45 -0.067174 9 -> 12 54 -0.051711 9 -> 13 81 0.054763 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3068934935 0.000 (REFERENCE STATE) 1 A -78.2883930822 0.503 1.1686 2 A -78.2837072574 0.631 0.8450 3 A -78.2787694168 0.765 0.0339 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2883930822 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 475.9 ( 7.9 MIN) TOTAL WALL CLOCK TIME= 483.5 SECONDS, CPU UTILIZATION IS 98.43% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.64 TOTAL CPU TIME = 480.6 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 488.2 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 480.6 ( 8.0 MIN) TOTAL WALL CLOCK TIME= 488.2 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2885187 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 485.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 493.5 SECONDS, CPU UTILIZATION IS 98.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 485.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 493.6 SECONDS, CPU UTILIZATION IS 98.44% BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0010770428 0.1948945796 0.0655623069 C 6.0 -1.1916243939 -0.0104209870 -0.0529175484 H 1.0 -2.0642024965 -0.7885292712 0.6485368263 H 1.0 -2.0126467024 0.5447693471 -0.7099916256 H 1.0 0.8018963347 0.5078773355 0.6111767335 H 1.0 0.2824802153 -0.7098790040 -0.6024596927 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2160299 * 2.3605850 * 2.1860877 * 1.0183147 * 2 C 1.2160299 * 0.0000000 1.3634087 * 1.1891427 * 2.1642041 * 3 H 2.3605850 * 1.3634087 * 0.0000000 1.9041908 * 3.1458844 4 H 2.1860877 * 1.1891427 * 1.9041908 * 0.0000000 3.1094211 5 H 1.0183147 * 2.1642041 * 3.1458844 3.1094211 0.0000000 6 H 1.1593345 * 1.7216918 * 2.6604695 * 2.6178833 * 1.7960058 * 6 H 1 C 1.1593345 * 2 C 1.7216918 * 3 H 2.6604695 * 4 H 2.6178833 * 5 H 1.7960058 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 485.9 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 493.6 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262730 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 486.0 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 493.7 SECONDS, CPU UTILIZATION IS 98.44% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29092 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.503422 EV SYMMETRY OF STATE = A S-SQUARED = 1.1686 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.992446 8 -> 8 18 -0.082340 9 -> 9 STATE # 2 ENERGY = 0.630930 EV SYMMETRY OF STATE = A S-SQUARED = 0.8450 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.079217 8 -> 8 18 -0.994320 9 -> 9 STATE # 3 ENERGY = 0.765295 EV SYMMETRY OF STATE = A S-SQUARED = 0.0339 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.050438 5 -> 8 6 0.123235 6 -> 8 9 -0.982543 9 -> 8 45 -0.067174 9 -> 12 54 -0.051711 9 -> 13 81 0.054763 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3068934935 0.000 (REFERENCE STATE) 1 A -78.2883930822 0.503 1.1686 2 A -78.2837072574 0.631 0.8450 3 A -78.2787694168 0.765 0.0339 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2787694168 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 486.0 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 493.8 SECONDS, CPU UTILIZATION IS 98.44% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.08 TOTAL CPU TIME = 491.1 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 500.1 SECONDS, CPU UTILIZATION IS 98.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 491.1 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 500.1 SECONDS, CPU UTILIZATION IS 98.21% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2885187 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 496.4 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 505.4 SECONDS, CPU UTILIZATION IS 98.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 496.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 505.4 SECONDS, CPU UTILIZATION IS 98.23% ENERGY GAP= 0.0096236654 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.196202729 0.052810462 0.045571252 2 C 0.348764381 0.015474275 -0.003603396 3 H -0.052118909 -0.034615082 0.026279995 4 H -0.038112858 0.017489268 -0.023205406 5 H -0.028297940 -0.029207527 -0.036442997 6 H -0.034031945 -0.021951396 -0.008599447 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.131681685 -0.003473111 0.028161166 2 C 0.218598871 0.016870498 -0.009534488 3 H -0.037234338 -0.014104160 0.023624583 4 H -0.029800135 0.018841229 -0.006193927 5 H -0.031417242 -0.009479036 -0.027431336 6 H 0.011534528 -0.008655419 -0.008625999 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.064521044 -0.056283574 -0.017410086 2 C -0.130165510 0.001396223 -0.005931092 3 H 0.014884571 0.020510922 -0.002655411 4 H 0.008312722 0.001351961 0.017011480 5 H -0.003119302 0.019728491 0.009011661 6 H 0.045566474 0.013295977 -0.000026552 ESTIMATED Y E_X E_Y E_Z 1 C 0.090831093 0.351858582 0.041760008 2 C -0.170242383 -0.510089241 0.561727116 3 H 0.022960619 0.181936802 -0.160389744 4 H -0.131337952 0.143226643 -0.332071056 5 H 0.123968114 -0.166679625 -0.069733307 6 H 0.063820509 -0.000253161 -0.041293016 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.090845246 0.351913407 0.041766515 2 C -0.170268910 -0.510168722 0.561814643 3 H 0.022964197 0.181965151 -0.160414736 4 H -0.131358416 0.143248960 -0.332122799 5 H 0.123987430 -0.166705596 -0.069744172 6 H 0.063830453 -0.000253200 -0.041299451 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 -0.163942207 0.024668676 0.036866209 2 C 0.283681626 0.016172387 -0.006568942 3 H -0.044676623 -0.024359621 0.024952289 4 H -0.033956496 0.018165248 -0.014699667 5 H -0.029857591 -0.019343282 -0.031937167 6 H -0.011248709 -0.015303408 -0.008612723 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.007374660 -0.006433130 -0.001989947 2 C -0.014877726 0.000159586 -0.000677915 3 H 0.001701285 0.002344368 -0.000303510 4 H 0.000950132 0.000154527 0.001944387 5 H -0.000356532 0.002254938 0.001030020 6 H 0.005208181 0.001519711 -0.000003035 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.038936541 -0.058059102 0.007180968 2 C 0.032287465 -0.012383513 0.016743166 3 H -0.015716160 0.024723517 0.010243996 4 H -0.026583724 0.029412400 -0.003475962 5 H -0.028064698 0.007008121 -0.019509343 6 H 0.077013658 0.009298577 -0.011182826 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 -0.031561880 -0.064492232 0.005191021 2 C 0.017409739 -0.012223927 0.016065251 3 H -0.014014876 0.027067885 0.009940487 4 H -0.025633592 0.029566927 -0.001531575 5 H -0.028421229 0.009263059 -0.018479323 6 H 0.082221839 0.010818288 -0.011185861 NSERCH= 18 ENERGY= -78.2787694 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0315619 -0.0644922 0.0051910 2 C 6.0 0.0174097 -0.0122239 0.0160653 3 H 1.0 -0.0140149 0.0270679 0.0099405 4 H 1.0 -0.0256336 0.0295669 -0.0015316 5 H 1.0 -0.0284212 0.0092631 -0.0184793 6 H 1.0 0.0822218 0.0108183 -0.0111859 MAXIMUM GRADIENT = 0.0822218 RMS GRADIENT = 0.0304523 NSERCH: 18 E= -78.2787694168 GRAD. MAX= 0.0822218 R.M.S.= 0.0304523 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0042355542 PREDICTED ENERGY CHANGE WAS -0.0062145692 RATIO= 0.682 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 6.867285 TRIM/QA LAMBDA FOR NON-TS MODES = -2.19122407 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0039494407 0.2073531934 0.0626902007 C 6.0 -1.1957178964 -0.0079700927 -0.0556202338 H 1.0 -2.0601619890 -0.7926386459 0.6456336639 H 1.0 -2.0060425812 0.5382015689 -0.7093626562 H 1.0 0.8090838983 0.5056784921 0.6161349377 H 1.0 0.2658691277 -0.7119125157 -0.5995689122 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2245665 * 2.3665086 * 2.1784385 * 1.0215383 * 2 C 1.2245665 * 0.0000000 1.3618830 * 1.1757163 * 2.1758493 * 3 H 2.3665086 * 1.3618830 * 0.0000000 1.9000210 * 3.1494554 4 H 2.1784385 * 1.1757163 * 1.9000210 * 0.0000000 3.1117421 5 H 1.0215383 * 2.1758493 * 3.1494554 3.1117421 0.0000000 6 H 1.1628579 * 1.7110382 * 2.6395960 * 2.5954619 * 1.8043132 * 6 H 1 C 1.1628579 * 2 C 1.7110382 * 3 H 2.6395960 * 4 H 2.5954619 * 5 H 1.8043132 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 496.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 505.4 SECONDS, CPU UTILIZATION IS 98.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262729 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 496.5 ( 8.3 MIN) TOTAL WALL CLOCK TIME= 505.5 SECONDS, CPU UTILIZATION IS 98.23% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3097482975 -78.3097482975 0.006754776 0.003798274 2 1 -78.3099064053 -0.0001581079 0.003938927 0.001995981 3 2 -78.3099199333 -0.0000135280 0.001772515 0.001715486 4 3 -78.3099325719 -0.0000126385 0.000456479 0.000154176 5 4 -78.3099328899 -0.0000003181 0.000061875 0.000035562 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3103024281 -0.0003695382 0.000552910 0.000566947 7 6 -78.3103029192 -0.0000004911 0.000121680 0.000049268 8 7 -78.3103029295 -0.0000000103 0.000044245 0.000042893 9 8 -78.3103029334 -0.0000000039 0.000013158 0.000015666 10 9 -78.3103029339 -0.0000000005 0.000004931 0.000001736 11 10 -78.3103029340 -0.0000000001 0.000001460 0.000001420 12 11 -78.3103029339 0.0000000001 0.000000785 0.000000287 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3103029339 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3581754328 TOTAL ELECTRON NUMBER = 15.9999508237 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.82 TOTAL CPU TIME = 502.3 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 511.3 SECONDS, CPU UTILIZATION IS 98.25% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29089 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.516132 EV SYMMETRY OF STATE = A S-SQUARED = 1.2049 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.990694 8 -> 8 18 -0.101006 9 -> 9 STATE # 2 ENERGY = 0.634130 EV SYMMETRY OF STATE = A S-SQUARED = 0.8085 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.097740 8 -> 8 18 0.992584 9 -> 9 STATE # 3 ENERGY = 0.741249 EV SYMMETRY OF STATE = A S-SQUARED = 0.0361 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.051461 5 -> 8 6 -0.126389 6 -> 8 9 0.981281 9 -> 8 45 0.068120 9 -> 12 54 0.054964 9 -> 13 81 0.056872 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3103029339 0.000 (REFERENCE STATE) 1 A -78.2913354348 0.516 1.2049 2 A -78.2869990741 0.634 0.8085 3 A -78.2830625381 0.741 0.0361 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2913354348 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 502.4 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 511.3 SECONDS, CPU UTILIZATION IS 98.25% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.59 TOTAL CPU TIME = 507.0 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 515.9 SECONDS, CPU UTILIZATION IS 98.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 507.0 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 515.9 SECONDS, CPU UTILIZATION IS 98.27% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2884595 WORDS. STEP CPU TIME = 5.27 TOTAL CPU TIME = 512.3 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 521.2 SECONDS, CPU UTILIZATION IS 98.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 512.3 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 521.3 SECONDS, CPU UTILIZATION IS 98.28% BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0039494407 0.2073531934 0.0626902007 C 6.0 -1.1957178964 -0.0079700927 -0.0556202338 H 1.0 -2.0601619890 -0.7926386459 0.6456336639 H 1.0 -2.0060425812 0.5382015689 -0.7093626562 H 1.0 0.8090838983 0.5056784921 0.6161349377 H 1.0 0.2658691277 -0.7119125157 -0.5995689122 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2245665 * 2.3665086 * 2.1784385 * 1.0215383 * 2 C 1.2245665 * 0.0000000 1.3618830 * 1.1757163 * 2.1758493 * 3 H 2.3665086 * 1.3618830 * 0.0000000 1.9000210 * 3.1494554 4 H 2.1784385 * 1.1757163 * 1.9000210 * 0.0000000 3.1117421 5 H 1.0215383 * 2.1758493 * 3.1494554 3.1117421 0.0000000 6 H 1.1628579 * 1.7110382 * 2.6395960 * 2.5954619 * 1.8043132 * 6 H 1 C 1.1628579 * 2 C 1.7110382 * 3 H 2.6395960 * 4 H 2.5954619 * 5 H 1.8043132 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 512.3 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 521.3 SECONDS, CPU UTILIZATION IS 98.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262729 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 512.4 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 521.3 SECONDS, CPU UTILIZATION IS 98.28% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29089 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.516132 EV SYMMETRY OF STATE = A S-SQUARED = 1.2049 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.990694 8 -> 8 18 -0.101006 9 -> 9 STATE # 2 ENERGY = 0.634130 EV SYMMETRY OF STATE = A S-SQUARED = 0.8085 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.097740 8 -> 8 18 0.992584 9 -> 9 STATE # 3 ENERGY = 0.741249 EV SYMMETRY OF STATE = A S-SQUARED = 0.0361 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.051461 5 -> 8 6 -0.126389 6 -> 8 9 0.981281 9 -> 8 45 0.068120 9 -> 12 54 0.054964 9 -> 13 81 0.056872 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3103029339 0.000 (REFERENCE STATE) 1 A -78.2913354348 0.516 1.2049 2 A -78.2869990741 0.634 0.8085 3 A -78.2830625381 0.741 0.0361 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2830625381 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 512.4 ( 8.5 MIN) TOTAL WALL CLOCK TIME= 521.4 SECONDS, CPU UTILIZATION IS 98.28% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.08 TOTAL CPU TIME = 517.5 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 526.5 SECONDS, CPU UTILIZATION IS 98.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 517.5 ( 8.6 MIN) TOTAL WALL CLOCK TIME= 526.5 SECONDS, CPU UTILIZATION IS 98.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2884595 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 522.8 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 531.8 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 522.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 531.9 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0082728967 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.182352403 0.054972929 0.046219380 2 C 0.331528513 0.015870461 -0.007926080 3 H -0.052382851 -0.035426378 0.026393259 4 H -0.035124831 0.015490591 -0.021044559 5 H -0.025740966 -0.027414069 -0.034963957 6 H -0.035927462 -0.023493534 -0.008678044 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.117241871 -0.004401583 0.029120707 2 C 0.199073921 0.017455902 -0.013452534 3 H -0.037276195 -0.014641122 0.023958037 4 H -0.027275625 0.017429249 -0.004485860 5 H -0.028739628 -0.007030331 -0.026174176 6 H 0.011459399 -0.008812115 -0.008966175 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.065110532 -0.059374512 -0.017098673 2 C -0.132454591 0.001585441 -0.005526454 3 H 0.015106655 0.020785256 -0.002435222 4 H 0.007849206 0.001938657 0.016558700 5 H -0.002998662 0.020383738 0.008789781 6 H 0.047386861 0.014681419 -0.000288131 ESTIMATED Y E_X E_Y E_Z 1 C -0.091138294 -0.351592481 -0.041677403 2 C 0.170862078 0.510084826 -0.561701362 3 H -0.023031497 -0.182035128 0.160403070 4 H 0.131298996 -0.143233696 0.331991612 5 H -0.123953822 0.166586540 0.069690759 6 H -0.064037461 0.000189938 0.041293323 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.091152068 -0.351645619 -0.041683702 2 C 0.170887901 0.510161918 -0.561786255 3 H -0.023034978 -0.182062640 0.160427313 4 H 0.131318840 -0.143255344 0.332041788 5 H -0.123972556 0.166611717 0.069701292 6 H -0.064047140 0.000189967 0.041299564 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 -0.149797137 0.025285673 0.037670044 2 C 0.265301217 0.016663181 -0.010689307 3 H -0.044829523 -0.025033750 0.025175648 4 H -0.031200228 0.016459920 -0.012765209 5 H -0.027240297 -0.017222200 -0.030569067 6 H -0.012234031 -0.016152824 -0.008822109 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.006261396 -0.005709788 -0.001644305 2 C -0.012737581 0.000152465 -0.000531455 3 H 0.001452741 0.001998828 -0.000234185 4 H 0.000754824 0.000186432 0.001592378 5 H -0.000288368 0.001960215 0.000845275 6 H 0.004556988 0.001411848 -0.000027708 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034308944 -0.053610254 0.011329088 2 C 0.031246860 -0.011658948 0.014114691 3 H -0.017919850 0.021128272 0.011315210 4 H -0.025925038 0.028438395 -0.004979357 5 H -0.024770965 0.007075002 -0.019961449 6 H 0.071677936 0.008627534 -0.011818184 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 -0.028047548 -0.059320043 0.009684783 2 C 0.018509279 -0.011506483 0.013583236 3 H -0.016467109 0.023127099 0.011081025 4 H -0.025170214 0.028624827 -0.003386979 5 H -0.025059333 0.009035217 -0.019116174 6 H 0.076234924 0.010039382 -0.011845892 NSERCH= 19 ENERGY= -78.2830625 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0280475 -0.0593200 0.0096848 2 C 6.0 0.0185093 -0.0115065 0.0135832 3 H 1.0 -0.0164671 0.0231271 0.0110810 4 H 1.0 -0.0251702 0.0286248 -0.0033870 5 H 1.0 -0.0250593 0.0090352 -0.0191162 6 H 1.0 0.0762349 0.0100394 -0.0118459 MAXIMUM GRADIENT = 0.0762349 RMS GRADIENT = 0.0284604 NSERCH: 19 E= -78.2830625381 GRAD. MAX= 0.0762349 R.M.S.= 0.0284604 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0042931213 PREDICTED ENERGY CHANGE WAS -0.0059055075 RATIO= 0.727 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 7.036051 TRIM/QA LAMBDA FOR NON-TS MODES = -2.06057701 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0069582275 0.2194190322 0.0588034722 C 6.0 -1.2001319805 -0.0053926442 -0.0578818666 H 1.0 -2.0553326016 -0.7963046050 0.6423349594 H 1.0 -1.9993964616 0.5315579802 -0.7084141863 H 1.0 0.8155335820 0.5033532699 0.6214269454 H 1.0 0.2493492341 -0.7139210332 -0.5963623241 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2333785 * 2.3717603 * 2.1706019 * 1.0251624 * 2 C 1.2333785 * 0.0000000 1.3591223 * 1.1620379 * 2.1870506 * 3 H 2.3717603 * 1.3591223 * 0.0000000 1.8949594 * 3.1514156 4 H 2.1706019 * 1.1620379 * 1.8949594 * 0.0000000 3.1133750 5 H 1.0251624 * 2.1870506 * 3.1514156 3.1133750 0.0000000 6 H 1.1658127 * 1.7008732 * 2.6177694 * 2.5730586 * 1.8125485 * 6 H 1 C 1.1658127 * 2 C 1.7008732 * 3 H 2.6177694 * 4 H 2.5730586 * 5 H 1.8125485 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 522.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 531.9 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262732 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 522.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 531.9 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3132161041 -78.3132161041 0.006490553 0.003746879 2 1 -78.3133791194 -0.0001630153 0.003814340 0.001921025 3 2 -78.3133927985 -0.0000136791 0.001698932 0.001675661 4 3 -78.3134054618 -0.0000126634 0.000446158 0.000147186 5 4 -78.3134057724 -0.0000003106 0.000056390 0.000032031 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3138065157 -0.0004007433 0.000555250 0.000565492 7 6 -78.3138069836 -0.0000004679 0.000107436 0.000047580 8 7 -78.3138069923 -0.0000000087 0.000040038 0.000038585 9 8 -78.3138069953 -0.0000000029 0.000012007 0.000013952 10 9 -78.3138069957 -0.0000000005 0.000003878 0.000001418 11 10 -78.3138069958 -0.0000000000 0.000001295 0.000000943 12 11 -78.3138069957 0.0000000000 0.000000621 0.000000233 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3138069957 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3566016952 TOTAL ELECTRON NUMBER = 15.9999519986 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.83 TOTAL CPU TIME = 528.7 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 537.8 SECONDS, CPU UTILIZATION IS 98.31% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29073 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.529920 EV SYMMETRY OF STATE = A S-SQUARED = 1.2517 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.987903 8 -> 8 18 0.125183 9 -> 9 STATE # 2 ENERGY = 0.637442 EV SYMMETRY OF STATE = A S-SQUARED = 0.7614 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.121733 8 -> 8 18 -0.989823 9 -> 9 STATE # 3 ENERGY = 0.721039 EV SYMMETRY OF STATE = A S-SQUARED = 0.0386 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.052926 5 -> 8 6 -0.129703 6 -> 8 9 -0.979875 9 -> 8 45 0.069063 9 -> 12 54 0.057621 9 -> 13 81 0.059026 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3138069957 0.000 (REFERENCE STATE) 1 A -78.2943327841 0.530 1.2517 2 A -78.2903814498 0.637 0.7614 3 A -78.2873093154 0.721 0.0386 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2943327841 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 528.8 ( 8.8 MIN) TOTAL WALL CLOCK TIME= 537.9 SECONDS, CPU UTILIZATION IS 98.31% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.66 TOTAL CPU TIME = 533.5 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 542.6 SECONDS, CPU UTILIZATION IS 98.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 533.5 ( 8.9 MIN) TOTAL WALL CLOCK TIME= 542.6 SECONDS, CPU UTILIZATION IS 98.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2884307 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 538.8 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 547.9 SECONDS, CPU UTILIZATION IS 98.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 538.8 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 547.9 SECONDS, CPU UTILIZATION IS 98.34% BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0069582275 0.2194190322 0.0588034722 C 6.0 -1.2001319805 -0.0053926442 -0.0578818666 H 1.0 -2.0553326016 -0.7963046050 0.6423349594 H 1.0 -1.9993964616 0.5315579802 -0.7084141863 H 1.0 0.8155335820 0.5033532699 0.6214269454 H 1.0 0.2493492341 -0.7139210332 -0.5963623241 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2333785 * 2.3717603 * 2.1706019 * 1.0251624 * 2 C 1.2333785 * 0.0000000 1.3591223 * 1.1620379 * 2.1870506 * 3 H 2.3717603 * 1.3591223 * 0.0000000 1.8949594 * 3.1514156 4 H 2.1706019 * 1.1620379 * 1.8949594 * 0.0000000 3.1133750 5 H 1.0251624 * 2.1870506 * 3.1514156 3.1133750 0.0000000 6 H 1.1658127 * 1.7008732 * 2.6177694 * 2.5730586 * 1.8125485 * 6 H 1 C 1.1658127 * 2 C 1.7008732 * 3 H 2.6177694 * 4 H 2.5730586 * 5 H 1.8125485 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 538.8 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 547.9 SECONDS, CPU UTILIZATION IS 98.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262732 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 538.9 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 548.0 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29073 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.529920 EV SYMMETRY OF STATE = A S-SQUARED = 1.2517 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.987903 8 -> 8 18 0.125183 9 -> 9 STATE # 2 ENERGY = 0.637442 EV SYMMETRY OF STATE = A S-SQUARED = 0.7614 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.121733 8 -> 8 18 -0.989823 9 -> 9 STATE # 3 ENERGY = 0.721039 EV SYMMETRY OF STATE = A S-SQUARED = 0.0386 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.052926 5 -> 8 6 -0.129703 6 -> 8 9 -0.979875 9 -> 8 45 0.069063 9 -> 12 54 0.057621 9 -> 13 81 0.059026 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3138069957 0.000 (REFERENCE STATE) 1 A -78.2943327841 0.530 1.2517 2 A -78.2903814498 0.637 0.7614 3 A -78.2873093154 0.721 0.0386 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2873093154 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 538.9 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 548.0 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.09 TOTAL CPU TIME = 544.0 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 553.3 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 544.0 ( 9.1 MIN) TOTAL WALL CLOCK TIME= 553.3 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2884307 WORDS. STEP CPU TIME = 5.44 TOTAL CPU TIME = 549.5 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 560.3 SECONDS, CPU UTILIZATION IS 98.07% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 549.5 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 560.3 SECONDS, CPU UTILIZATION IS 98.07% ENERGY GAP= 0.0070234687 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.169241270 0.057022426 0.046528941 2 C 0.314421730 0.016525995 -0.012763213 3 H -0.052691170 -0.036309628 0.026512402 4 H -0.031750109 0.013232314 -0.018458032 5 H -0.022951610 -0.025565411 -0.033308438 6 H -0.037787571 -0.024905698 -0.008511661 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.103618337 -0.005450260 0.029833754 2 C 0.179779384 0.018375623 -0.017632898 3 H -0.037345710 -0.015248608 0.024262857 4 H -0.024303072 0.015641390 -0.002479695 5 H -0.025793100 -0.004552537 -0.024748208 6 H 0.011280834 -0.008765607 -0.009235810 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.065622933 -0.062472686 -0.016695187 2 C -0.134642346 0.001849628 -0.004869684 3 H 0.015345460 0.021061019 -0.002249545 4 H 0.007447037 0.002409075 0.015978336 5 H -0.002841490 0.021012873 0.008560230 6 H 0.049068405 0.016140090 -0.000724149 ESTIMATED Y E_X E_Y E_Z 1 C 0.091187629 0.351546711 0.041664329 2 C -0.170962466 -0.510082704 0.561696152 3 H 0.023042940 0.182050602 -0.160404633 4 H -0.131292793 0.143234913 -0.331978428 5 H 0.123951320 -0.166570745 -0.069683952 6 H 0.064073371 -0.000178777 -0.041293468 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.091201573 0.351600471 0.041670700 2 C -0.170988610 -0.510160709 0.561782049 3 H 0.023046464 0.182078442 -0.160429163 4 H -0.131312871 0.143256817 -0.332029195 5 H 0.123970275 -0.166596218 -0.069694608 6 H 0.064083169 -0.000178804 -0.041299782 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 -0.136429803 0.025786083 0.038181348 2 C 0.247100557 0.017450809 -0.015198055 3 H -0.045018440 -0.025779118 0.025387630 4 H -0.028026591 0.014436852 -0.010468863 5 H -0.024372355 -0.015058974 -0.029028323 6 H -0.013253368 -0.016835653 -0.008873736 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.005249388 -0.004997390 -0.001335501 2 C -0.010770472 0.000147958 -0.000389542 3 H 0.001227532 0.001684738 -0.000179948 4 H 0.000595712 0.000192710 0.001278158 5 H -0.000227300 0.001680887 0.000684760 6 H 0.003925139 0.001291097 -0.000057927 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.029972390 -0.048805335 0.015056421 2 C 0.029660417 -0.010838813 0.011598664 3 H -0.020019183 0.017712668 0.012138645 4 H -0.024590741 0.026883137 -0.006165620 5 H -0.021175518 0.007080394 -0.020120652 6 H 0.066097415 0.007967949 -0.012507457 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 -0.024723001 -0.053802725 0.013720919 2 C 0.018889945 -0.010690856 0.011209122 3 H -0.018791650 0.019397406 0.011958696 4 H -0.023995029 0.027075847 -0.004887461 5 H -0.021402818 0.008761281 -0.019435892 6 H 0.070022554 0.009259047 -0.012565384 NSERCH= 20 ENERGY= -78.2873093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0247230 -0.0538027 0.0137209 2 C 6.0 0.0188899 -0.0106909 0.0112091 3 H 1.0 -0.0187917 0.0193974 0.0119587 4 H 1.0 -0.0239950 0.0270758 -0.0048875 5 H 1.0 -0.0214028 0.0087613 -0.0194359 6 H 1.0 0.0700226 0.0092590 -0.0125654 MAXIMUM GRADIENT = 0.0700226 RMS GRADIENT = 0.0264108 NSERCH: 20 E= -78.2873093154 GRAD. MAX= 0.0700226 R.M.S.= 0.0264108 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0042467772 PREDICTED ENERGY CHANGE WAS -0.0055451662 RATIO= 0.766 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 6.999658 TRIM/QA LAMBDA FOR NON-TS MODES = -1.28766986 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0105351884 0.2354031758 0.0511789861 C 6.0 -1.2067165197 -0.0014136182 -0.0599605823 H 1.0 -2.0464735187 -0.8003987883 0.6367837489 H 1.0 -1.9899609133 0.5220795568 -0.7065374798 H 1.0 0.8232210623 0.4997227856 0.6296245131 H 1.0 0.2263747010 -0.7166811115 -0.5911821860 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2450445 * 2.3763635 * 2.1583100 * 1.0319508 * 2 C 1.2450445 * 0.0000000 1.3524133 * 1.1426192 * 2.2016612 * 3 H 2.3763635 * 1.3524133 * 0.0000000 1.8859095 * 3.1504784 4 H 2.1583100 * 1.1426192 * 1.8859095 * 0.0000000 3.1144536 5 H 1.0319508 * 2.2016612 * 3.1504784 3.1144536 0.0000000 6 H 1.1686227 * 1.6874698 * 2.5847143 * 2.5416488 * 1.8237963 * 6 H 1 C 1.1686227 * 2 C 1.6874698 * 3 H 2.5847143 * 4 H 2.5416488 * 5 H 1.8237963 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 549.5 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 560.3 SECONDS, CPU UTILIZATION IS 98.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 549.6 ( 9.2 MIN) TOTAL WALL CLOCK TIME= 560.4 SECONDS, CPU UTILIZATION IS 98.07% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3178755169 -78.3178755169 0.009534401 0.004922724 2 1 -78.3181995622 -0.0003240453 0.004975788 0.002550111 3 2 -78.3182260483 -0.0000264861 0.002162187 0.002222100 4 3 -78.3182510196 -0.0000249713 0.000586652 0.000179940 5 4 -78.3182515428 -0.0000005232 0.000097811 0.000048742 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3186828083 -0.0004312655 0.000579031 0.000551325 7 6 -78.3186832545 -0.0000004461 0.000063803 0.000032059 8 7 -78.3186832617 -0.0000000073 0.000028265 0.000017812 9 8 -78.3186832627 -0.0000000010 0.000009142 0.000008593 10 9 -78.3186832629 -0.0000000002 0.000002780 0.000001321 11 10 -78.3186832629 -0.0000000000 0.000000885 0.000000713 12 11 -78.3186832629 0.0000000000 0.000000471 0.000000179 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3186832629 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3551715468 TOTAL ELECTRON NUMBER = 15.9999545148 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.82 TOTAL CPU TIME = 555.4 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 566.2 SECONDS, CPU UTILIZATION IS 98.08% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29053 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.550439 EV SYMMETRY OF STATE = A S-SQUARED = 1.3449 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.980384 8 -> 8 18 -0.174192 9 -> 9 STATE # 2 ENERGY = 0.641647 EV SYMMETRY OF STATE = A S-SQUARED = 0.6675 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.170444 8 -> 8 18 -0.982452 9 -> 9 STATE # 3 ENERGY = 0.697348 EV SYMMETRY OF STATE = A S-SQUARED = 0.0422 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.055614 5 -> 8 6 -0.134053 6 -> 8 9 -0.977817 9 -> 8 27 0.058751 9 -> 10 45 -0.069752 9 -> 12 54 0.060517 9 -> 13 81 0.061976 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3186832629 0.000 (REFERENCE STATE) 1 A -78.2984549948 0.550 1.3449 2 A -78.2951031547 0.642 0.6675 3 A -78.2930562037 0.697 0.0422 SELECTING EXCITED STATE IROOT= 1 AT E= -78.2984549948 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 555.4 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 566.3 SECONDS, CPU UTILIZATION IS 98.08% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.62 TOTAL CPU TIME = 560.1 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 570.9 SECONDS, CPU UTILIZATION IS 98.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 560.1 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 570.9 SECONDS, CPU UTILIZATION IS 98.10% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2882163 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 565.4 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 576.2 SECONDS, CPU UTILIZATION IS 98.11% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 565.4 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 576.3 SECONDS, CPU UTILIZATION IS 98.11% BEGINNING GEOMETRY SEARCH POINT NSERCH= 21 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0105351884 0.2354031758 0.0511789861 C 6.0 -1.2067165197 -0.0014136182 -0.0599605823 H 1.0 -2.0464735187 -0.8003987883 0.6367837489 H 1.0 -1.9899609133 0.5220795568 -0.7065374798 H 1.0 0.8232210623 0.4997227856 0.6296245131 H 1.0 0.2263747010 -0.7166811115 -0.5911821860 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2450445 * 2.3763635 * 2.1583100 * 1.0319508 * 2 C 1.2450445 * 0.0000000 1.3524133 * 1.1426192 * 2.2016612 * 3 H 2.3763635 * 1.3524133 * 0.0000000 1.8859095 * 3.1504784 4 H 2.1583100 * 1.1426192 * 1.8859095 * 0.0000000 3.1144536 5 H 1.0319508 * 2.2016612 * 3.1504784 3.1144536 0.0000000 6 H 1.1686227 * 1.6874698 * 2.5847143 * 2.5416488 * 1.8237963 * 6 H 1 C 1.1686227 * 2 C 1.6874698 * 3 H 2.5847143 * 4 H 2.5416488 * 5 H 1.8237963 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 565.4 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 576.3 SECONDS, CPU UTILIZATION IS 98.11% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 565.5 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 576.3 SECONDS, CPU UTILIZATION IS 98.11% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29053 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.550439 EV SYMMETRY OF STATE = A S-SQUARED = 1.3449 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.980384 8 -> 8 18 -0.174192 9 -> 9 STATE # 2 ENERGY = 0.641647 EV SYMMETRY OF STATE = A S-SQUARED = 0.6675 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.170444 8 -> 8 18 -0.982452 9 -> 9 STATE # 3 ENERGY = 0.697348 EV SYMMETRY OF STATE = A S-SQUARED = 0.0422 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.055614 5 -> 8 6 -0.134053 6 -> 8 9 -0.977817 9 -> 8 27 0.058751 9 -> 10 45 -0.069752 9 -> 12 54 0.060517 9 -> 13 81 0.061976 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3186832629 0.000 (REFERENCE STATE) 1 A -78.2984549948 0.550 1.3449 2 A -78.2951031547 0.642 0.6675 3 A -78.2930562037 0.697 0.0422 SELECTING EXCITED STATE IROOT= 3 AT E= -78.2930562037 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 565.5 ( 9.4 MIN) TOTAL WALL CLOCK TIME= 576.4 SECONDS, CPU UTILIZATION IS 98.11% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.02 TOTAL CPU TIME = 570.5 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 581.4 SECONDS, CPU UTILIZATION IS 98.13% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 570.5 ( 9.5 MIN) TOTAL WALL CLOCK TIME= 581.4 SECONDS, CPU UTILIZATION IS 98.13% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2882163 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 575.9 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 586.8 SECONDS, CPU UTILIZATION IS 98.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 575.9 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 586.8 SECONDS, CPU UTILIZATION IS 98.14% ENERGY GAP= 0.0053987910 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.154863391 0.058938942 0.045488333 2 C 0.292505141 0.018211403 -0.020224244 3 H -0.053106522 -0.037609943 0.026638133 4 H -0.026302873 0.009637727 -0.014050213 5 H -0.017986125 -0.022686386 -0.030142006 6 H -0.040246229 -0.026491744 -0.007710003 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.088920896 -0.007916781 0.029465920 2 C 0.155134869 0.020805047 -0.023543785 3 H -0.037352148 -0.016233926 0.024468789 4 H -0.019254392 0.012486565 0.000925649 5 H -0.020495190 -0.000784613 -0.021932210 6 H 0.010887758 -0.008356291 -0.009384364 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.065942495 -0.066855724 -0.016022413 2 C -0.137370272 0.002593643 -0.003319540 3 H 0.015754374 0.021376018 -0.002169344 4 H 0.007048481 0.002848838 0.014975862 5 H -0.002509064 0.021901773 0.008209796 6 H 0.051133987 0.018135453 -0.001674361 ESTIMATED Y E_X E_Y E_Z 1 C -0.091036672 -0.351610136 -0.041690854 2 C 0.170655693 0.509993066 -0.561603239 3 H -0.023007325 -0.181974171 0.160370653 4 H 0.131283982 -0.143203750 0.331950315 5 H -0.123934431 0.166583227 0.069688702 6 H -0.063961248 0.000211764 0.041284423 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.091067267 -0.351728302 -0.041704865 2 C 0.170713046 0.510164461 -0.561791978 3 H -0.023015057 -0.182035328 0.160424549 4 H 0.131328103 -0.143251877 0.332061874 5 H -0.123976082 0.166639211 0.069712123 6 H -0.063982744 0.000211835 0.041298298 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 -0.121892144 0.025511081 0.037477127 2 C 0.223820005 0.019508225 -0.021884015 3 H -0.045229335 -0.026921935 0.025553461 4 H -0.022778633 0.011062146 -0.006562282 5 H -0.019240658 -0.011735499 -0.026037108 6 H -0.014679236 -0.017424017 -0.008547183 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.003952321 -0.004007056 -0.000960317 2 C -0.008233407 0.000155452 -0.000198960 3 H 0.000944252 0.001281190 -0.000130021 4 H 0.000422457 0.000170748 0.000897591 5 H -0.000150383 0.001312702 0.000492061 6 H 0.003064760 0.001086964 -0.000100354 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.026683505 -0.042817067 0.018397292 2 C 0.026689359 -0.009371572 0.009289895 3 H -0.022403070 0.013626219 0.012424111 4 H -0.021559840 0.024022448 -0.007340289 5 H -0.014770359 0.007383691 -0.019330627 6 H 0.058727415 0.007156281 -0.013440383 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 -0.022731184 -0.046824122 0.017436975 2 C 0.018455952 -0.009216119 0.009090935 3 H -0.021458818 0.014907409 0.012294090 4 H -0.021137383 0.024193196 -0.006442697 5 H -0.014920742 0.008696392 -0.018838566 6 H 0.061792175 0.008243245 -0.013540737 NSERCH= 21 ENERGY= -78.2930562 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0227312 -0.0468241 0.0174370 2 C 6.0 0.0184560 -0.0092161 0.0090909 3 H 1.0 -0.0214588 0.0149074 0.0122941 4 H 1.0 -0.0211374 0.0241932 -0.0064427 5 H 1.0 -0.0149207 0.0086964 -0.0188386 6 H 1.0 0.0617922 0.0082432 -0.0135407 MAXIMUM GRADIENT = 0.0617922 RMS GRADIENT = 0.0237483 NSERCH: 21 E= -78.2930562037 GRAD. MAX= 0.0617922 R.M.S.= 0.0237483 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0057468884 PREDICTED ENERGY CHANGE WAS -0.0070957619 RATIO= 0.810 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.853412 TRIM/QA LAMBDA FOR NON-TS MODES = -0.76015222 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0145586581 0.2558194468 0.0366421586 C 6.0 -1.2163660423 0.0044015650 -0.0613649454 H 1.0 -2.0296429611 -0.8037864501 0.6276524424 H 1.0 -1.9772239170 0.5091687060 -0.7028280734 H 1.0 0.8303583905 0.4937003777 0.6425036549 H 1.0 0.1952958718 -0.7205916454 -0.5826982372 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2601555 * 2.3771449 * 2.1396728 * 1.0436401 * 2 C 1.2601555 * 0.0000000 1.3376592 * 1.1158716 * 2.2189919 * 3 H 2.3771449 * 1.3376592 * 0.0000000 1.8699672 * 3.1405892 4 H 2.1396728 * 1.1158716 * 1.8699672 * 0.0000000 3.1133061 5 H 1.0436401 * 2.2189919 * 3.1405892 3.1133061 0.0000000 6 H 1.1703107 * 1.6703871 * 2.5342105 * 2.4993167 * 1.8381864 * 6 H 1 C 1.1703107 * 2 C 1.6703871 * 3 H 2.5342105 * 4 H 2.4993167 * 5 H 1.8381864 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 575.9 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 586.8 SECONDS, CPU UTILIZATION IS 98.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262744 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 576.0 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 586.8 SECONDS, CPU UTILIZATION IS 98.14% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3241567422 -78.3241567422 0.014639929 0.006971938 2 1 -78.3248201422 -0.0006634001 0.006524762 0.003479382 3 2 -78.3248701293 -0.0000499871 0.002785543 0.002845496 4 3 -78.3249193524 -0.0000492231 0.000725185 0.000234648 5 4 -78.3249201649 -0.0000008124 0.000143971 0.000080309 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3253559820 -0.0004358172 0.000585240 0.000520498 7 6 -78.3253564172 -0.0000004352 0.000062344 0.000037763 8 7 -78.3253564229 -0.0000000057 0.000028542 0.000017074 9 8 -78.3253564248 -0.0000000019 0.000009905 0.000008642 10 9 -78.3253564248 0.0000000001 0.000002341 0.000001875 11 10 -78.3253564248 -0.0000000001 0.000000730 0.000000502 12 11 -78.3253564248 -0.0000000000 0.000000284 0.000000180 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3253564248 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3546399131 TOTAL ELECTRON NUMBER = 15.9999569194 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.82 TOTAL CPU TIME = 581.8 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 592.7 SECONDS, CPU UTILIZATION IS 98.16% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29018 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.580133 EV SYMMETRY OF STATE = A S-SQUARED = 1.5689 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.949606 8 -> 8 9 0.051984 9 -> 8 18 0.298998 9 -> 9 STATE # 2 ENERGY = 0.648309 EV SYMMETRY OF STATE = A S-SQUARED = 0.4385 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.296858 8 -> 8 18 0.952139 9 -> 9 STATE # 3 ENERGY = 0.674508 EV SYMMETRY OF STATE = A S-SQUARED = 0.0509 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.060408 5 -> 8 6 -0.138987 6 -> 8 9 0.975308 9 -> 8 27 0.070952 9 -> 10 45 -0.069025 9 -> 12 54 0.063397 9 -> 13 81 0.065932 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3253564248 0.000 (REFERENCE STATE) 1 A -78.3040369127 0.580 1.5689 2 A -78.3015315108 0.648 0.4385 3 A -78.3005687218 0.675 0.0509 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3040369127 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 581.8 ( 9.7 MIN) TOTAL WALL CLOCK TIME= 592.7 SECONDS, CPU UTILIZATION IS 98.16% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.21 TOTAL CPU TIME = 586.1 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 596.9 SECONDS, CPU UTILIZATION IS 98.17% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 586.1 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 597.0 SECONDS, CPU UTILIZATION IS 98.17% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2879795 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 591.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 602.3 SECONDS, CPU UTILIZATION IS 98.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 591.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 602.3 SECONDS, CPU UTILIZATION IS 98.19% BEGINNING GEOMETRY SEARCH POINT NSERCH= 22 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0145586581 0.2558194468 0.0366421586 C 6.0 -1.2163660423 0.0044015650 -0.0613649454 H 1.0 -2.0296429611 -0.8037864501 0.6276524424 H 1.0 -1.9772239170 0.5091687060 -0.7028280734 H 1.0 0.8303583905 0.4937003777 0.6425036549 H 1.0 0.1952958718 -0.7205916454 -0.5826982372 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2601555 * 2.3771449 * 2.1396728 * 1.0436401 * 2 C 1.2601555 * 0.0000000 1.3376592 * 1.1158716 * 2.2189919 * 3 H 2.3771449 * 1.3376592 * 0.0000000 1.8699672 * 3.1405892 4 H 2.1396728 * 1.1158716 * 1.8699672 * 0.0000000 3.1133061 5 H 1.0436401 * 2.2189919 * 3.1405892 3.1133061 0.0000000 6 H 1.1703107 * 1.6703871 * 2.5342105 * 2.4993167 * 1.8381864 * 6 H 1 C 1.1703107 * 2 C 1.6703871 * 3 H 2.5342105 * 4 H 2.4993167 * 5 H 1.8381864 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 591.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 602.3 SECONDS, CPU UTILIZATION IS 98.19% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262744 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 591.5 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 602.4 SECONDS, CPU UTILIZATION IS 98.19% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 29018 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.580133 EV SYMMETRY OF STATE = A S-SQUARED = 1.5689 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.949606 8 -> 8 9 0.051984 9 -> 8 18 0.298998 9 -> 9 STATE # 2 ENERGY = 0.648309 EV SYMMETRY OF STATE = A S-SQUARED = 0.4385 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.296858 8 -> 8 18 0.952139 9 -> 9 STATE # 3 ENERGY = 0.674508 EV SYMMETRY OF STATE = A S-SQUARED = 0.0509 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.060408 5 -> 8 6 -0.138987 6 -> 8 9 0.975308 9 -> 8 27 0.070952 9 -> 10 45 -0.069025 9 -> 12 54 0.063397 9 -> 13 81 0.065932 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3253564248 0.000 (REFERENCE STATE) 1 A -78.3040369127 0.580 1.5689 2 A -78.3015315108 0.648 0.4385 3 A -78.3005687218 0.675 0.0509 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3005687218 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 591.5 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 602.4 SECONDS, CPU UTILIZATION IS 98.19% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.10 TOTAL CPU TIME = 596.6 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 607.5 SECONDS, CPU UTILIZATION IS 98.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 596.6 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 607.5 SECONDS, CPU UTILIZATION IS 98.20% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2879795 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 601.9 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 612.9 SECONDS, CPU UTILIZATION IS 98.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 602.0 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 613.0 SECONDS, CPU UTILIZATION IS 98.21% ENERGY GAP= 0.0034681910 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.140481377 0.060038581 0.041741144 2 C 0.265127828 0.021980859 -0.031644408 3 H -0.053728274 -0.039361172 0.026957517 4 H -0.017538867 0.003806308 -0.006560876 5 H -0.010216018 -0.018709640 -0.024607747 6 H -0.043163293 -0.027754937 -0.005885630 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.075253211 -0.013459398 0.027324154 2 C 0.124597295 0.027394437 -0.033788991 3 H -0.036399697 -0.019466425 0.022748171 4 H -0.011437357 0.008754014 0.008696993 5 H -0.011545920 0.005893585 -0.018473159 6 H 0.010038890 -0.009116213 -0.006507167 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.065228166 -0.073497979 -0.014416990 2 C -0.140530533 0.005413578 -0.002144583 3 H 0.017328577 0.019894747 -0.004209346 4 H 0.006101510 0.004947706 0.015257869 5 H -0.001329902 0.024603225 0.006134588 6 H 0.053202183 0.018638724 -0.000621537 ESTIMATED Y E_X E_Y E_Z 1 C 0.095347454 0.346932348 0.040599265 2 C -0.179648987 -0.509467980 0.560994277 3 H 0.024036347 0.183266014 -0.160403519 4 H -0.130725589 0.143293570 -0.330727201 5 H 0.123682214 -0.165015214 -0.069095923 6 H 0.067308562 0.000991263 -0.041366899 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.095438745 0.347264521 0.040638137 2 C -0.179820993 -0.509955775 0.561531406 3 H 0.024059360 0.183441483 -0.160557099 4 H -0.130850753 0.143430768 -0.331043859 5 H 0.123800635 -0.165173209 -0.069162079 6 H 0.067373007 0.000992212 -0.041406506 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 -0.107867294 0.023289592 0.034532649 2 C 0.194862562 0.024687648 -0.032716699 3 H -0.045063985 -0.029413799 0.024852844 4 H -0.014488112 0.006280161 0.001068058 5 H -0.010880969 -0.006408028 -0.021540453 6 H -0.016562201 -0.018435575 -0.006196399 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.002436653 -0.002745579 -0.000538559 2 C -0.005249637 0.000202229 -0.000080113 3 H 0.000647324 0.000743185 -0.000157244 4 H 0.000227927 0.000184826 0.000569971 5 H -0.000049680 0.000919074 0.000229163 6 H 0.001987412 0.000696265 -0.000023218 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.026153381 -0.034897383 0.021071521 2 C 0.020736457 -0.007116936 0.006669546 3 H -0.023452277 0.007008271 0.008075601 4 H -0.017259219 0.022625821 -0.006146876 5 H -0.003177766 0.009424356 -0.019677377 6 H 0.049306186 0.002955871 -0.009992415 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 -0.023716728 -0.037642962 0.020532963 2 C 0.015486820 -0.006914707 0.006589433 3 H -0.022804954 0.007751456 0.007918357 4 H -0.017031292 0.022810647 -0.005576905 5 H -0.003227446 0.010343430 -0.019448214 6 H 0.051293598 0.003652136 -0.010015633 NSERCH= 22 ENERGY= -78.3005687 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0237167 -0.0376430 0.0205330 2 C 6.0 0.0154868 -0.0069147 0.0065894 3 H 1.0 -0.0228050 0.0077515 0.0079184 4 H 1.0 -0.0170313 0.0228106 -0.0055769 5 H 1.0 -0.0032274 0.0103434 -0.0194482 6 H 1.0 0.0512936 0.0036521 -0.0100156 MAXIMUM GRADIENT = 0.0512936 RMS GRADIENT = 0.0203536 NSERCH: 22 E= -78.3005687218 GRAD. MAX= 0.0512936 R.M.S.= 0.0203536 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0075125180 PREDICTED ENERGY CHANGE WAS -0.0086609504 RATIO= 0.867 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.276995 TRIM/QA LAMBDA FOR NON-TS MODES = -0.42685605 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0203286993 0.2795700502 0.0099061398 C 6.0 -1.2286461692 0.0121502129 -0.0610320096 H 1.0 -1.9995356521 -0.8009493545 0.6189767172 H 1.0 -1.9606806100 0.4891266827 -0.6990790966 H 1.0 0.8300519551 0.4814183015 0.6672709177 H 1.0 0.1554617769 -0.7226038927 -0.5761356686 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2792513 * 2.3703040 * 2.1144673 * 1.0623196 * 2 C 1.2792513 * 0.0000000 1.3106538 * 1.0818896 * 2.2335791 * 3 H 2.3703040 * 1.3106538 * 0.0000000 1.8447431 * 3.1069865 4 H 2.1144673 * 1.0818896 * 1.8447431 * 0.0000000 3.1072753 5 H 1.0623196 * 2.2335791 * 3.1069865 3.1072753 0.0000000 6 H 1.1687851 * 1.6495303 * 2.4654504 * 2.4416111 * 1.8576333 * 6 H 1 C 1.1687851 * 2 C 1.6495303 * 3 H 2.4654504 * 4 H 2.4416111 * 5 H 1.8576333 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 602.0 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 613.0 SECONDS, CPU UTILIZATION IS 98.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 602.0 ( 10.0 MIN) TOTAL WALL CLOCK TIME= 613.0 SECONDS, CPU UTILIZATION IS 98.21% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3320055756 -78.3320055756 0.022927495 0.010515658 2 1 -78.3333690970 -0.0013635214 0.008166516 0.004882975 3 2 -78.3334497882 -0.0000806912 0.003693987 0.003471747 4 3 -78.3335434400 -0.0000936519 0.000764993 0.000275430 5 4 -78.3335445048 -0.0000010648 0.000183993 0.000106066 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3339100881 -0.0003655833 0.000550928 0.000476804 7 6 -78.3339105525 -0.0000004644 0.000068400 0.000040128 8 7 -78.3339105589 -0.0000000064 0.000030572 0.000020971 9 8 -78.3339105618 -0.0000000030 0.000010113 0.000008573 10 9 -78.3339105618 0.0000000000 0.000002040 0.000001636 11 10 -78.3339105619 -0.0000000000 0.000000740 0.000000579 12 11 -78.3339105619 -0.0000000000 0.000000231 0.000000170 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3339105619 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3559523150 TOTAL ELECTRON NUMBER = 15.9999540423 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.86 TOTAL CPU TIME = 607.9 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 619.1 SECONDS, CPU UTILIZATION IS 98.19% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28975 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.605539 EV SYMMETRY OF STATE = A S-SQUARED = 0.8538 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.069041 6 -> 8 7 0.053134 7 -> 8 8 0.803241 8 -> 8 9 0.567534 9 -> 8 18 0.108068 9 -> 9 STATE # 2 ENERGY = 0.621909 EV SYMMETRY OF STATE = A S-SQUARED = 1.1782 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.070927 6 -> 8 8 0.249853 8 -> 8 9 -0.486813 9 -> 8 18 0.828516 9 -> 9 STATE # 3 ENERGY = 0.706904 EV SYMMETRY OF STATE = A S-SQUARED = 0.0305 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.099414 6 -> 8 8 0.534088 8 -> 8 9 -0.623950 9 -> 8 18 -0.546192 9 -> 9 27 -0.061816 9 -> 10 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3339105619 0.000 (REFERENCE STATE) 1 A -78.3116574041 0.606 0.8538 2 A -78.3110558275 0.622 1.1782 3 A -78.3079323130 0.707 0.0305 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3116574041 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 608.0 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 619.2 SECONDS, CPU UTILIZATION IS 98.19% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 613.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 624.3 SECONDS, CPU UTILIZATION IS 98.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 613.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 624.3 SECONDS, CPU UTILIZATION IS 98.21% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2877939 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 618.4 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 629.6 SECONDS, CPU UTILIZATION IS 98.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 618.5 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 629.7 SECONDS, CPU UTILIZATION IS 98.22% BEGINNING GEOMETRY SEARCH POINT NSERCH= 23 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0203286993 0.2795700502 0.0099061398 C 6.0 -1.2286461692 0.0121502129 -0.0610320096 H 1.0 -1.9995356521 -0.8009493545 0.6189767172 H 1.0 -1.9606806100 0.4891266827 -0.6990790966 H 1.0 0.8300519551 0.4814183015 0.6672709177 H 1.0 0.1554617769 -0.7226038927 -0.5761356686 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.2792513 * 2.3703040 * 2.1144673 * 1.0623196 * 2 C 1.2792513 * 0.0000000 1.3106538 * 1.0818896 * 2.2335791 * 3 H 2.3703040 * 1.3106538 * 0.0000000 1.8447431 * 3.1069865 4 H 2.1144673 * 1.0818896 * 1.8447431 * 0.0000000 3.1072753 5 H 1.0623196 * 2.2335791 * 3.1069865 3.1072753 0.0000000 6 H 1.1687851 * 1.6495303 * 2.4654504 * 2.4416111 * 1.8576333 * 6 H 1 C 1.1687851 * 2 C 1.6495303 * 3 H 2.4654504 * 4 H 2.4416111 * 5 H 1.8576333 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 618.5 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 629.7 SECONDS, CPU UTILIZATION IS 98.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 618.5 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 629.7 SECONDS, CPU UTILIZATION IS 98.22% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28975 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.605539 EV SYMMETRY OF STATE = A S-SQUARED = 0.8538 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.069041 6 -> 8 7 0.053134 7 -> 8 8 0.803241 8 -> 8 9 0.567534 9 -> 8 18 0.108068 9 -> 9 STATE # 2 ENERGY = 0.621909 EV SYMMETRY OF STATE = A S-SQUARED = 1.1782 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.070927 6 -> 8 8 0.249853 8 -> 8 9 -0.486813 9 -> 8 18 0.828516 9 -> 9 STATE # 3 ENERGY = 0.706904 EV SYMMETRY OF STATE = A S-SQUARED = 0.0305 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.099414 6 -> 8 8 0.534088 8 -> 8 9 -0.623950 9 -> 8 18 -0.546192 9 -> 9 27 -0.061816 9 -> 10 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3339105619 0.000 (REFERENCE STATE) 1 A -78.3116574041 0.606 0.8538 2 A -78.3110558275 0.622 1.1782 3 A -78.3079323130 0.707 0.0305 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3079323130 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 618.6 ( 10.3 MIN) TOTAL WALL CLOCK TIME= 629.8 SECONDS, CPU UTILIZATION IS 98.22% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 623.7 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 634.9 SECONDS, CPU UTILIZATION IS 98.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 623.7 ( 10.4 MIN) TOTAL WALL CLOCK TIME= 634.9 SECONDS, CPU UTILIZATION IS 98.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2877939 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 629.0 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 640.3 SECONDS, CPU UTILIZATION IS 98.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 629.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 640.3 SECONDS, CPU UTILIZATION IS 98.25% ENERGY GAP= 0.0037250911 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.110651905 0.029348056 0.031981450 2 C 0.184460672 0.040061365 -0.062402256 3 H -0.041363473 -0.048328109 0.011710937 4 H -0.007248566 0.010636162 0.024438955 5 H 0.005171830 0.004596772 -0.025257974 6 H -0.030368557 -0.036314245 0.019528888 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.090152212 0.032921638 0.022645155 2 C 0.168293468 0.011493482 -0.021943490 3 H -0.056366880 -0.006772837 0.049466806 4 H 0.009112580 -0.027572884 -0.013819467 5 H -0.008130204 -0.020177167 0.007865825 6 H -0.022756752 0.010107768 -0.044214829 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.020499693 0.003573581 -0.009336295 2 C -0.016167204 -0.028567883 0.040458766 3 H -0.015003406 0.041555273 0.037755869 4 H 0.016361147 -0.038209046 -0.038258423 5 H -0.013302034 -0.024773938 0.033123800 6 H 0.007611805 0.046422013 -0.063743716 ESTIMATED Y E_X E_Y E_Z 1 C 0.122934482 -0.209706506 -0.036833856 2 C -0.268893346 0.091261203 -0.092424182 3 H 0.032861584 0.013339119 0.016233196 4 H 0.033377572 -0.011991903 0.084065670 5 H -0.022188350 0.077856766 0.023791946 6 H 0.101908057 0.039241320 0.005167226 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.290942474 -0.496301188 -0.087172721 2 C -0.636375521 0.215983015 -0.218735376 3 H 0.077771756 0.031568982 0.038418239 4 H 0.078992917 -0.028380597 0.198953732 5 H -0.052511982 0.184259451 0.056307129 6 H 0.241180356 0.092870337 0.012228997 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 -0.100402059 0.031134847 0.027313302 2 C 0.176377070 0.025777423 -0.042172873 3 H -0.048865176 -0.027550473 0.030588871 4 H 0.000932007 -0.008468361 0.005309744 5 H -0.001479187 -0.007790198 -0.008696075 6 H -0.026562655 -0.013103239 -0.012342971 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001139387 0.000198622 -0.000518917 2 C -0.000898584 -0.001587822 0.002248725 3 H -0.000833899 0.002309670 0.002098496 4 H 0.000909363 -0.002123684 -0.002126429 5 H -0.000739336 -0.001376952 0.001841043 6 H 0.000423069 0.002580166 -0.003542918 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.047282145 -0.045071672 0.010203427 2 C 0.070906036 0.048843862 -0.061224454 3 H -0.042322447 -0.007084495 0.050704739 4 H 0.019389800 -0.027185343 0.022093134 5 H -0.014656070 0.011737936 0.012483266 6 H 0.013964826 0.018759712 -0.034260111 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 -0.046142759 -0.044873050 0.009684509 2 C 0.070007452 0.047256040 -0.058975729 3 H -0.043156346 -0.004774826 0.052803236 4 H 0.020299164 -0.029309027 0.019966706 5 H -0.015395406 0.010360984 0.014324309 6 H 0.014387895 0.021339878 -0.037803029 NSERCH= 23 ENERGY= -78.3079323 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0461428 -0.0448730 0.0096845 2 C 6.0 0.0700075 0.0472560 -0.0589757 3 H 1.0 -0.0431563 -0.0047748 0.0528032 4 H 1.0 0.0202992 -0.0293090 0.0199667 5 H 1.0 -0.0153954 0.0103610 0.0143243 6 H 1.0 0.0143879 0.0213399 -0.0378030 MAXIMUM GRADIENT = 0.0700075 RMS GRADIENT = 0.0363876 NSERCH: 23 E= -78.3079323130 GRAD. MAX= 0.0700075 R.M.S.= 0.0363876 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0073635912 PREDICTED ENERGY CHANGE WAS -0.0099742103 RATIO= 0.738 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 8.608382 TRIM/QA LAMBDA FOR NON-TS MODES = -0.68449041 TRIM/QA STEP HAS LENGTH = 0.141421 RADIUS OF STEP TAKEN= 0.14142 CURRENT TRUST RADIUS= 0.14142 BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0173562706 0.2963887583 -0.0085340663 C 6.0 -1.2620948188 -0.0062311127 -0.0303996502 H 1.0 -1.9729523128 -0.7914902446 0.5878859097 H 1.0 -1.9600295569 0.4937566919 -0.7010695755 H 1.0 0.8446469318 0.4750983322 0.6666185207 H 1.0 0.1500534862 -0.7288104250 -0.5545941385 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3149342 * 2.3453200 * 2.1044273 * 1.0826717 * 2 C 1.3149342 * 0.0000000 1.2264695 * 1.0894489 * 2.2706548 * 3 H 2.3453200 * 1.2264695 * 0.0000000 1.8202837 * 3.0901959 4 H 2.1044273 * 1.0894489 * 1.8202837 * 0.0000000 3.1204373 5 H 1.0826717 * 2.2706548 * 3.0901959 3.1204373 0.0000000 6 H 1.1691123 * 1.6706476 * 2.4117096 * 2.4430669 * 1.8501937 * 6 H 1 C 1.1691123 * 2 C 1.6706476 * 3 H 2.4117096 * 4 H 2.4430669 * 5 H 1.8501937 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 629.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 640.3 SECONDS, CPU UTILIZATION IS 98.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262728 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 629.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 640.4 SECONDS, CPU UTILIZATION IS 98.25% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3512668533 -78.3512668533 0.035412213 0.014932856 2 1 -78.3542762020 -0.0030093487 0.011127754 0.005227684 3 2 -78.3543638414 -0.0000876394 0.005327361 0.004241604 4 3 -78.3544920888 -0.0001282474 0.000726668 0.000491685 5 4 -78.3544942608 -0.0000021719 0.000222423 0.000149624 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3545508399 -0.0000565791 0.000403407 0.000464756 7 6 -78.3545513668 -0.0000005269 0.000193933 0.000108534 8 7 -78.3545513921 -0.0000000253 0.000085826 0.000090870 9 8 -78.3545514201 -0.0000000280 0.000008007 0.000007320 10 9 -78.3545514205 -0.0000000004 0.000002237 0.000001473 11 10 -78.3545514206 -0.0000000001 0.000000941 0.000000625 12 11 -78.3545514205 0.0000000000 0.000000262 0.000000148 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3545514205 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3525264200 TOTAL ELECTRON NUMBER = 15.9999702233 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.82 TOTAL CPU TIME = 635.0 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 646.2 SECONDS, CPU UTILIZATION IS 98.26% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28944 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.639798 EV SYMMETRY OF STATE = A S-SQUARED = 1.7757 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.429493 8 -> 8 18 0.901603 9 -> 9 STATE # 2 ENERGY = 0.713237 EV SYMMETRY OF STATE = A S-SQUARED = 0.2306 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.890825 8 -> 8 9 0.146067 9 -> 8 18 -0.421848 9 -> 9 STATE # 3 ENERGY = 0.887351 EV SYMMETRY OF STATE = A S-SQUARED = 0.0613 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.075090 5 -> 8 6 -0.109913 6 -> 8 7 -0.125459 7 -> 8 8 -0.129560 8 -> 8 9 0.958776 9 -> 8 18 0.076243 9 -> 9 45 0.076688 9 -> 12 54 0.071435 9 -> 13 81 0.076045 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3545514205 0.000 (REFERENCE STATE) 1 A -78.3310392807 0.640 1.7757 2 A -78.3283404463 0.713 0.2306 3 A -78.3219418667 0.887 0.0613 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3310392807 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 635.0 ( 10.6 MIN) TOTAL WALL CLOCK TIME= 646.3 SECONDS, CPU UTILIZATION IS 98.26% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.22 TOTAL CPU TIME = 639.2 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 650.5 SECONDS, CPU UTILIZATION IS 98.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 639.3 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 650.5 SECONDS, CPU UTILIZATION IS 98.27% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2877043 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 644.6 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.8 SECONDS, CPU UTILIZATION IS 98.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 644.6 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.9 SECONDS, CPU UTILIZATION IS 98.28% BEGINNING GEOMETRY SEARCH POINT NSERCH= 24 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0173562706 0.2963887583 -0.0085340663 C 6.0 -1.2620948188 -0.0062311127 -0.0303996502 H 1.0 -1.9729523128 -0.7914902446 0.5878859097 H 1.0 -1.9600295569 0.4937566919 -0.7010695755 H 1.0 0.8446469318 0.4750983322 0.6666185207 H 1.0 0.1500534862 -0.7288104250 -0.5545941385 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3149342 * 2.3453200 * 2.1044273 * 1.0826717 * 2 C 1.3149342 * 0.0000000 1.2264695 * 1.0894489 * 2.2706548 * 3 H 2.3453200 * 1.2264695 * 0.0000000 1.8202837 * 3.0901959 4 H 2.1044273 * 1.0894489 * 1.8202837 * 0.0000000 3.1204373 5 H 1.0826717 * 2.2706548 * 3.0901959 3.1204373 0.0000000 6 H 1.1691123 * 1.6706476 * 2.4117096 * 2.4430669 * 1.8501937 * 6 H 1 C 1.1691123 * 2 C 1.6706476 * 3 H 2.4117096 * 4 H 2.4430669 * 5 H 1.8501937 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 644.6 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.9 SECONDS, CPU UTILIZATION IS 98.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262728 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 644.6 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 655.9 SECONDS, CPU UTILIZATION IS 98.28% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28944 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.639798 EV SYMMETRY OF STATE = A S-SQUARED = 1.7757 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.429493 8 -> 8 18 0.901603 9 -> 9 STATE # 2 ENERGY = 0.713237 EV SYMMETRY OF STATE = A S-SQUARED = 0.2306 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.890825 8 -> 8 9 0.146067 9 -> 8 18 -0.421848 9 -> 9 STATE # 3 ENERGY = 0.887351 EV SYMMETRY OF STATE = A S-SQUARED = 0.0613 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.075090 5 -> 8 6 -0.109913 6 -> 8 7 -0.125459 7 -> 8 8 -0.129560 8 -> 8 9 0.958776 9 -> 8 18 0.076243 9 -> 9 45 0.076688 9 -> 12 54 0.071435 9 -> 13 81 0.076045 9 -> 16 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3545514205 0.000 (REFERENCE STATE) 1 A -78.3310392807 0.640 1.7757 2 A -78.3283404463 0.713 0.2306 3 A -78.3219418667 0.887 0.0613 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3219418667 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 644.7 ( 10.7 MIN) TOTAL WALL CLOCK TIME= 656.0 SECONDS, CPU UTILIZATION IS 98.28% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.12 TOTAL CPU TIME = 649.8 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 661.1 SECONDS, CPU UTILIZATION IS 98.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 649.8 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 661.1 SECONDS, CPU UTILIZATION IS 98.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2877043 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 655.2 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 666.4 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 655.2 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 666.5 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0090974140 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.098313339 0.062776109 0.026079841 2 C 0.191394360 0.013864615 -0.042746892 3 H -0.052334400 -0.035515501 0.023246000 4 H -0.006673495 -0.002352889 0.001280960 5 H 0.009715180 -0.011705760 -0.007423377 6 H -0.043788305 -0.027066573 -0.000436532 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.040247830 -0.016296970 0.013923245 2 C 0.051662376 0.017566127 -0.027685114 3 H -0.034542475 -0.013284693 0.020602952 4 H 0.004531760 -0.000879565 0.007240325 5 H 0.010695514 0.013294137 -0.000277890 6 H 0.007900655 -0.000399036 -0.013803518 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.058065509 -0.079073079 -0.012156596 2 C -0.139731984 0.003701513 0.015061778 3 H 0.017791925 0.022230808 -0.002643048 4 H 0.011205255 0.001473324 0.005959365 5 H 0.000980334 0.024999897 0.007145487 6 H 0.051688961 0.026667537 -0.013366986 ESTIMATED Y E_X E_Y E_Z 1 C 0.063628880 0.149606000 -0.040457885 2 C 0.052857825 -0.246028514 0.326366638 3 H -0.120180871 0.270329640 0.243148154 4 H 0.089579262 -0.248725075 -0.306620444 5 H -0.075795738 -0.212585026 0.207594343 6 H -0.010089359 0.287402974 -0.430030806 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.068212794 0.160383829 -0.043372529 2 C 0.056665778 -0.263752757 0.349878553 3 H -0.128838871 0.289804570 0.260664892 4 H 0.096032679 -0.266643581 -0.328709816 5 H -0.081256170 -0.227899952 0.222549734 6 H -0.010816210 0.308107891 -0.461010834 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 -0.069280585 0.023239569 0.020001543 2 C 0.121528368 0.015715371 -0.035216003 3 H -0.043438437 -0.024400097 0.021924476 4 H -0.001070868 -0.001616227 0.004260642 5 H 0.010205347 0.000794188 -0.003850633 6 H -0.017943825 -0.013732804 -0.007120025 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.005666885 -0.007717112 -0.001186419 2 C -0.013637098 0.000361248 0.001469949 3 H 0.001736397 0.002169609 -0.000257947 4 H 0.001093573 0.000143789 0.000581602 5 H 0.000095675 0.002439857 0.000697361 6 H 0.005044567 0.002602610 -0.001304547 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.024908042 -0.034425869 0.010394611 2 C 0.017154767 0.015621711 -0.020085292 3 H -0.031474348 -0.004537551 0.022779784 4 H 0.008395241 -0.003415604 0.005155451 5 H 0.010056259 0.017094415 0.003944091 6 H 0.020776122 0.009662898 -0.022188645 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 -0.019241158 -0.042142980 0.009208192 2 C 0.003517670 0.015982959 -0.018615342 3 H -0.029737951 -0.002367943 0.022521836 4 H 0.009488814 -0.003271816 0.005737053 5 H 0.010151935 0.019534272 0.004641453 6 H 0.025820689 0.012265508 -0.023493191 NSERCH= 24 ENERGY= -78.3219419 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0192412 -0.0421430 0.0092082 2 C 6.0 0.0035177 0.0159830 -0.0186153 3 H 1.0 -0.0297380 -0.0023679 0.0225218 4 H 1.0 0.0094888 -0.0032718 0.0057371 5 H 1.0 0.0101519 0.0195343 0.0046415 6 H 1.0 0.0258207 0.0122655 -0.0234932 MAXIMUM GRADIENT = 0.0421430 RMS GRADIENT = 0.0186362 NSERCH: 24 E= -78.3219418667 GRAD. MAX= 0.0421430 R.M.S.= 0.0186362 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0140095537 PREDICTED ENERGY CHANGE WAS -0.0164196078 RATIO= 0.853 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.104020 TRIM/QA LAMBDA FOR NON-TS MODES = -0.23124438 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0104978063 0.3443982950 -0.0403138918 C 6.0 -1.2786447833 -0.0166216118 -0.0027560486 H 1.0 -1.9189732920 -0.7861222731 0.5595111940 H 1.0 -1.9653148074 0.4953426784 -0.7101927637 H 1.0 0.8478873563 0.4484739186 0.6800223724 H 1.0 0.1215277202 -0.7467590071 -0.5263638624 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3392664 * 2.3153241 * 2.0917355 * 1.1094761 * 2 C 1.3392664 * 0.0000000 1.1481709 * 1.1108960 * 2.2813678 * 3 H 2.3153241 * 1.1481709 * 0.0000000 1.8045631 * 3.0322052 4 H 2.0917355 * 1.1108960 * 1.8045631 * 0.0000000 3.1383118 5 H 1.1094761 * 2.2813678 * 3.0322052 3.1383118 0.0000000 6 H 1.1996652 * 1.6636553 * 2.3117782 * 2.4354715 * 1.8470376 * 6 H 1 C 1.1996652 * 2 C 1.6636553 * 3 H 2.3117782 * 4 H 2.4354715 * 5 H 1.8470376 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 655.2 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 666.5 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262734 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 655.3 ( 10.9 MIN) TOTAL WALL CLOCK TIME= 666.5 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3530015338 -78.3530015338 0.037922665 0.021552001 2 1 -78.3565250629 -0.0035235292 0.014946647 0.007456720 3 2 -78.3567248276 -0.0001997646 0.006640704 0.004875400 4 3 -78.3569317807 -0.0002069532 0.000656645 0.000461761 5 4 -78.3569337094 -0.0000019287 0.000250075 0.000196905 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3569111596 0.0000225498 0.000394382 0.000489783 7 6 -78.3569118729 -0.0000007133 0.000155247 0.000088092 8 7 -78.3569118952 -0.0000000223 0.000074949 0.000072471 9 8 -78.3569119206 -0.0000000254 0.000011011 0.000008574 10 9 -78.3569119212 -0.0000000006 0.000002830 0.000001642 11 10 -78.3569119212 0.0000000000 0.000000798 0.000000700 12 11 -78.3569119212 -0.0000000000 0.000000212 0.000000126 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3569119212 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3455512465 TOTAL ELECTRON NUMBER = 16.0000113247 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.82 TOTAL CPU TIME = 661.1 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 672.4 SECONDS, CPU UTILIZATION IS 98.32% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28901 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.639538 EV SYMMETRY OF STATE = A S-SQUARED = 1.5522 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.298056 8 -> 8 9 0.114958 9 -> 8 18 -0.945771 9 -> 9 STATE # 2 ENERGY = 0.697955 EV SYMMETRY OF STATE = A S-SQUARED = 0.0891 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.060776 5 -> 8 6 0.113332 6 -> 8 7 -0.152649 7 -> 8 8 0.056000 8 -> 8 9 0.960805 9 -> 8 18 0.106429 9 -> 9 45 0.073601 9 -> 12 54 -0.077545 9 -> 13 81 -0.069732 9 -> 16 STATE # 3 ENERGY = 0.776271 EV SYMMETRY OF STATE = A S-SQUARED = 0.4295 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.950523 8 -> 8 18 -0.301347 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3569119212 0.000 (REFERENCE STATE) 1 A -78.3334093234 0.640 1.5522 2 A -78.3312625531 0.698 0.0891 3 A -78.3283845000 0.776 0.4295 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3334093234 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 661.1 ( 11.0 MIN) TOTAL WALL CLOCK TIME= 672.4 SECONDS, CPU UTILIZATION IS 98.32% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 665.9 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 677.6 SECONDS, CPU UTILIZATION IS 98.28% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 665.9 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 677.6 SECONDS, CPU UTILIZATION IS 98.28% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2875315 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 671.2 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 98.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 671.3 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 98.29% BEGINNING GEOMETRY SEARCH POINT NSERCH= 25 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0104978063 0.3443982950 -0.0403138918 C 6.0 -1.2786447833 -0.0166216118 -0.0027560486 H 1.0 -1.9189732920 -0.7861222731 0.5595111940 H 1.0 -1.9653148074 0.4953426784 -0.7101927637 H 1.0 0.8478873563 0.4484739186 0.6800223724 H 1.0 0.1215277202 -0.7467590071 -0.5263638624 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3392664 * 2.3153241 * 2.0917355 * 1.1094761 * 2 C 1.3392664 * 0.0000000 1.1481709 * 1.1108960 * 2.2813678 * 3 H 2.3153241 * 1.1481709 * 0.0000000 1.8045631 * 3.0322052 4 H 2.0917355 * 1.1108960 * 1.8045631 * 0.0000000 3.1383118 5 H 1.1094761 * 2.2813678 * 3.0322052 3.1383118 0.0000000 6 H 1.1996652 * 1.6636553 * 2.3117782 * 2.4354715 * 1.8470376 * 6 H 1 C 1.1996652 * 2 C 1.6636553 * 3 H 2.3117782 * 4 H 2.4354715 * 5 H 1.8470376 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 671.3 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 682.9 SECONDS, CPU UTILIZATION IS 98.29% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262734 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 671.3 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 683.0 SECONDS, CPU UTILIZATION IS 98.29% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28901 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.639538 EV SYMMETRY OF STATE = A S-SQUARED = 1.5522 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.298056 8 -> 8 9 0.114958 9 -> 8 18 -0.945771 9 -> 9 STATE # 2 ENERGY = 0.697955 EV SYMMETRY OF STATE = A S-SQUARED = 0.0891 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.060776 5 -> 8 6 0.113332 6 -> 8 7 -0.152649 7 -> 8 8 0.056000 8 -> 8 9 0.960805 9 -> 8 18 0.106429 9 -> 9 45 0.073601 9 -> 12 54 -0.077545 9 -> 13 81 -0.069732 9 -> 16 STATE # 3 ENERGY = 0.776271 EV SYMMETRY OF STATE = A S-SQUARED = 0.4295 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.950523 8 -> 8 18 -0.301347 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3569119212 0.000 (REFERENCE STATE) 1 A -78.3334093234 0.640 1.5522 2 A -78.3312625531 0.698 0.0891 3 A -78.3283845000 0.776 0.4295 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3283845000 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 671.3 ( 11.2 MIN) TOTAL WALL CLOCK TIME= 683.0 SECONDS, CPU UTILIZATION IS 98.29% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.70 TOTAL CPU TIME = 676.0 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 687.7 SECONDS, CPU UTILIZATION IS 98.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 676.0 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 687.8 SECONDS, CPU UTILIZATION IS 98.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2875315 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 681.4 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 693.1 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 681.4 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 693.2 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0050248235 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.085772459 0.079130421 0.009049361 2 C 0.157513663 -0.017044412 -0.015503244 3 H -0.039494694 -0.017748821 0.012468124 4 H -0.009598157 0.003396615 -0.010851628 5 H 0.018921461 -0.014516063 0.006310241 6 H -0.041569814 -0.033217740 -0.001472854 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.088368424 0.087503294 0.006802653 2 C 0.156014599 -0.019225289 -0.018280837 3 H -0.034882964 -0.020038006 0.007114872 4 H -0.008432331 0.006374130 -0.006779048 5 H 0.021484522 -0.014761915 0.005313156 6 H -0.045815402 -0.039852213 0.005829203 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.002595965 0.008372872 -0.002246708 2 C -0.001499064 -0.002180878 -0.002777593 3 H 0.004611729 -0.002289185 -0.005353251 4 H 0.001165827 0.002977515 0.004072580 5 H 0.002563061 -0.000245852 -0.000997085 6 H -0.004245588 -0.006634473 0.007302057 ESTIMATED Y E_X E_Y E_Z 1 C -0.150736911 0.286916817 0.022180484 2 C 0.433922914 -0.096032880 0.067981411 3 H -0.094456985 0.027290750 0.091888909 4 H -0.002375278 -0.090336630 -0.123688498 5 H -0.029109529 -0.147831181 0.050484633 6 H -0.157244211 0.019993123 -0.108846939 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.234991575 0.447289481 0.034578306 2 C 0.676464897 -0.149710629 0.105979741 3 H -0.147253884 0.042544964 0.143250378 4 H -0.003702944 -0.140830450 -0.192824404 5 H -0.045380352 -0.230461681 0.078703108 6 H -0.245136142 0.031168315 -0.169687129 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 -0.087070442 0.083316857 0.007926007 2 C 0.156764131 -0.018134851 -0.016892040 3 H -0.037188829 -0.018893414 0.009791498 4 H -0.009015244 0.004885373 -0.008815338 5 H 0.020202992 -0.014638989 0.005811699 6 H -0.043692608 -0.036534977 0.002178175 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001502292 0.004845404 -0.001300176 2 C -0.000867512 -0.001262080 -0.001607401 3 H 0.002668820 -0.001324758 -0.003097941 4 H 0.000674667 0.001723096 0.002356813 5 H 0.001483250 -0.000142275 -0.000577016 6 H -0.002456933 -0.003839387 0.004225720 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034846514 -0.027900822 0.009290535 2 C 0.037313884 0.016950676 -0.026852734 3 H -0.025938981 -0.018850187 0.001831774 4 H -0.012346415 0.020577650 0.012684981 5 H 0.019739267 0.028660374 -0.005253692 6 H 0.016078760 -0.019437691 0.008299135 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 -0.036348806 -0.023055418 0.007990359 2 C 0.036446372 0.015688597 -0.028460134 3 H -0.023270161 -0.020174945 -0.001266167 4 H -0.011671748 0.022300746 0.015041794 5 H 0.021222517 0.028518099 -0.005830707 6 H 0.013621826 -0.023277078 0.012524855 NSERCH= 25 ENERGY= -78.3283845 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0363488 -0.0230554 0.0079904 2 C 6.0 0.0364464 0.0156886 -0.0284601 3 H 1.0 -0.0232702 -0.0201749 -0.0012662 4 H 1.0 -0.0116717 0.0223007 0.0150418 5 H 1.0 0.0212225 0.0285181 -0.0058307 6 H 1.0 0.0136218 -0.0232771 0.0125249 MAXIMUM GRADIENT = 0.0364464 RMS GRADIENT = 0.0214644 NSERCH: 25 E= -78.3283845000 GRAD. MAX= 0.0364464 R.M.S.= 0.0214644 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0064426332 PREDICTED ENERGY CHANGE WAS -0.0115529886 RATIO= 0.558 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.463661 TRIM/QA LAMBDA FOR NON-TS MODES = -0.31541315 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0067912454 0.3465959160 -0.0553594982 C 6.0 -1.3134959832 -0.0340404575 0.0365957407 H 1.0 -1.8737771741 -0.7461783543 0.5555075868 H 1.0 -1.9441255530 0.4703000462 -0.7290397646 H 1.0 0.8280606127 0.4160549222 0.6898552260 H 1.0 0.1135268522 -0.7140200726 -0.5376522907 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3771340 * 2.2591706 * 2.0676615 * 1.1111494 * 2 C 1.3771340 * 0.0000000 1.0441862 * 1.1127671 * 2.2837685 * 3 H 2.2591706 * 1.0441862 * 0.0000000 1.7705453 * 2.9442763 * 4 H 2.0676615 * 1.1127671 * 1.7705453 * 0.0000000 3.1146784 5 H 1.1111494 * 2.2837685 * 2.9442763 * 3.1146784 0.0000000 6 H 1.1700022 * 1.6818226 * 2.2683496 * 2.3818431 * 1.8150490 * 6 H 1 C 1.1700022 * 2 C 1.6818226 * 3 H 2.2683496 * 4 H 2.3818431 * 5 H 1.8150490 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 681.4 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 693.2 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262721 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 681.5 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 693.2 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3631953646 -78.3631953646 0.028912037 0.023708226 2 1 -78.3670726128 -0.0038772482 0.011028859 0.005581037 3 2 -78.3671789108 -0.0001062981 0.005103504 0.005724588 4 3 -78.3672803218 -0.0001014109 0.000927084 0.000697917 5 4 -78.3672837427 -0.0000034209 0.000241160 0.000152204 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3673945444 -0.0001108017 0.000591682 0.000548752 7 6 -78.3673955951 -0.0000010507 0.000114460 0.000053542 8 7 -78.3673956025 -0.0000000073 0.000050137 0.000036522 9 8 -78.3673956094 -0.0000000070 0.000008976 0.000007942 10 9 -78.3673956095 -0.0000000001 0.000002537 0.000002144 11 10 -78.3673956096 -0.0000000000 0.000000851 0.000000890 12 11 -78.3673956096 -0.0000000000 0.000000104 0.000000091 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3673956096 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3599547434 TOTAL ELECTRON NUMBER = 16.0000714526 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.83 TOTAL CPU TIME = 687.3 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 699.0 SECONDS, CPU UTILIZATION IS 98.32% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28879 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.576542 EV SYMMETRY OF STATE = A S-SQUARED = 0.3809 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.064041 6 -> 8 7 -0.082496 7 -> 8 8 0.193874 8 -> 8 9 -0.556711 9 -> 8 17 -0.054817 8 -> 9 18 -0.794432 9 -> 9 STATE # 2 ENERGY = 0.720773 EV SYMMETRY OF STATE = A S-SQUARED = 1.6296 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.058958 7 -> 8 8 -0.824999 8 -> 8 9 0.331171 9 -> 8 18 -0.447762 9 -> 9 STATE # 3 ENERGY = 1.124548 EV SYMMETRY OF STATE = A S-SQUARED = 0.0666 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.125799 6 -> 8 7 -0.134787 7 -> 8 8 -0.524919 8 -> 8 9 -0.714646 9 -> 8 18 0.403539 9 -> 9 54 0.061709 9 -> 13 90 0.053439 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3673956096 0.000 (REFERENCE STATE) 1 A -78.3462080874 0.577 0.3809 2 A -78.3409076768 0.721 1.6296 3 A -78.3260692250 1.125 0.0666 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3462080874 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 687.4 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 699.1 SECONDS, CPU UTILIZATION IS 98.32% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.15 TOTAL CPU TIME = 692.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 704.2 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 692.5 ( 11.5 MIN) TOTAL WALL CLOCK TIME= 704.3 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2872115 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 697.9 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 709.6 SECONDS, CPU UTILIZATION IS 98.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 698.0 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 709.7 SECONDS, CPU UTILIZATION IS 98.34% BEGINNING GEOMETRY SEARCH POINT NSERCH= 26 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0067912454 0.3465959160 -0.0553594982 C 6.0 -1.3134959832 -0.0340404575 0.0365957407 H 1.0 -1.8737771741 -0.7461783543 0.5555075868 H 1.0 -1.9441255530 0.4703000462 -0.7290397646 H 1.0 0.8280606127 0.4160549222 0.6898552260 H 1.0 0.1135268522 -0.7140200726 -0.5376522907 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3771340 * 2.2591706 * 2.0676615 * 1.1111494 * 2 C 1.3771340 * 0.0000000 1.0441862 * 1.1127671 * 2.2837685 * 3 H 2.2591706 * 1.0441862 * 0.0000000 1.7705453 * 2.9442763 * 4 H 2.0676615 * 1.1127671 * 1.7705453 * 0.0000000 3.1146784 5 H 1.1111494 * 2.2837685 * 2.9442763 * 3.1146784 0.0000000 6 H 1.1700022 * 1.6818226 * 2.2683496 * 2.3818431 * 1.8150490 * 6 H 1 C 1.1700022 * 2 C 1.6818226 * 3 H 2.2683496 * 4 H 2.3818431 * 5 H 1.8150490 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 698.0 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 709.7 SECONDS, CPU UTILIZATION IS 98.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262721 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 698.0 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 709.7 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28879 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.576542 EV SYMMETRY OF STATE = A S-SQUARED = 0.3809 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.064041 6 -> 8 7 -0.082496 7 -> 8 8 0.193874 8 -> 8 9 -0.556711 9 -> 8 17 -0.054817 8 -> 9 18 -0.794432 9 -> 9 STATE # 2 ENERGY = 0.720773 EV SYMMETRY OF STATE = A S-SQUARED = 1.6296 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.058958 7 -> 8 8 -0.824999 8 -> 8 9 0.331171 9 -> 8 18 -0.447762 9 -> 9 STATE # 3 ENERGY = 1.124548 EV SYMMETRY OF STATE = A S-SQUARED = 0.0666 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.125799 6 -> 8 7 -0.134787 7 -> 8 8 -0.524919 8 -> 8 9 -0.714646 9 -> 8 18 0.403539 9 -> 9 54 0.061709 9 -> 13 90 0.053439 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3673956096 0.000 (REFERENCE STATE) 1 A -78.3462080874 0.577 0.3809 2 A -78.3409076768 0.721 1.6296 3 A -78.3260692250 1.125 0.0666 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3260692250 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 698.0 ( 11.6 MIN) TOTAL WALL CLOCK TIME= 709.8 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.13 TOTAL CPU TIME = 703.2 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 714.9 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 703.2 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 714.9 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2872115 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 708.5 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 720.3 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 708.6 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 720.4 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0201388623 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.048329593 0.056239095 -0.002770600 2 C 0.052585039 -0.049261123 0.011017744 3 H 0.010111791 0.004975342 -0.043280282 4 H -0.012593076 0.027931897 0.005606943 5 H 0.026224901 0.002745746 -0.009102470 6 H -0.027999062 -0.042630956 0.038528664 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.024877723 0.019325821 -0.003873890 2 C 0.012778284 -0.075233159 0.051978375 3 H -0.001005000 0.052841628 -0.005196451 4 H 0.010129534 -0.005373130 -0.027905150 5 H 0.013524072 -0.002414060 0.020877931 6 H -0.010549167 0.010852899 -0.035880815 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.023451870 -0.036913274 -0.001103290 2 C -0.039806756 -0.025972036 0.040960631 3 H -0.011116791 0.047866286 0.038083831 4 H 0.022722610 -0.033305026 -0.033512093 5 H -0.012700829 -0.005159806 0.029980401 6 H 0.017449895 0.053483856 -0.074409479 ESTIMATED Y E_X E_Y E_Z 1 C -0.172471035 0.319780748 0.031893882 2 C 0.518725783 -0.108573238 0.087569464 3 H -0.123538493 0.038064388 0.122328401 4 H -0.005708677 -0.114597726 -0.156896221 5 H -0.040901851 -0.174847122 0.062390022 6 H -0.176105728 0.040172950 -0.147285548 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.226179147 0.419361645 0.041825754 2 C 0.680258894 -0.142383342 0.114838917 3 H -0.162008833 0.049917778 0.160421914 4 H -0.007486380 -0.150283878 -0.205754280 5 H -0.053638838 -0.229295156 0.081818503 6 H -0.230945697 0.052682954 -0.193150808 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 -0.036603658 0.037782458 -0.003322245 2 C 0.032681661 -0.062247141 0.031498060 3 H 0.004553395 0.028908485 -0.024238366 4 H -0.001231771 0.011279383 -0.011149104 5 H 0.019874487 0.000165843 0.005887730 6 H -0.019274115 -0.015889029 0.001323925 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.006332107 -0.009966744 -0.000297893 2 C -0.010747996 -0.007012562 0.011059548 3 H -0.003001582 0.012924105 0.010282799 4 H 0.006135203 -0.008992501 -0.009048410 5 H -0.003429279 -0.001393170 0.008094838 6 H 0.004711547 0.014440873 -0.020090882 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.021578769 0.010404298 -0.005864584 2 C -0.010263646 -0.055763238 0.027729834 3 H 0.013277145 0.029465634 -0.030899576 4 H 0.000868071 0.017692839 -0.001485897 5 H 0.022104139 0.013284905 0.003261239 6 H -0.004406941 -0.015084437 0.007258983 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 -0.015246662 0.000437554 -0.006162477 2 C -0.021011642 -0.062775801 0.038789382 3 H 0.010275564 0.042389738 -0.020616776 4 H 0.007003274 0.008700337 -0.010534307 5 H 0.018674860 0.011891735 0.011356077 6 H 0.000304606 -0.000643564 -0.012831899 NSERCH= 26 ENERGY= -78.3260692 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0152467 0.0004376 -0.0061625 2 C 6.0 -0.0210116 -0.0627758 0.0387894 3 H 1.0 0.0102756 0.0423897 -0.0206168 4 H 1.0 0.0070033 0.0087003 -0.0105343 5 H 1.0 0.0186749 0.0118917 0.0113561 6 H 1.0 0.0003046 -0.0006436 -0.0128319 MAXIMUM GRADIENT = 0.0627758 RMS GRADIENT = 0.0229795 NSERCH: 26 E= -78.3260692250 GRAD. MAX= 0.0627758 R.M.S.= 0.0229795 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0023152749 PREDICTED ENERGY CHANGE WAS -0.0139205149 RATIO= -0.166 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.584966 TRIM/QA LAMBDA FOR NON-TS MODES = -0.53863807 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0124388144 0.3522777217 -0.0610127021 C 6.0 -1.3061943428 0.0015501954 0.0183858236 H 1.0 -1.8738767110 -0.7700311987 0.5645717903 H 1.0 -1.9495700305 0.4650207479 -0.7259134841 H 1.0 0.8227609001 0.4043694047 0.6887373693 H 1.0 0.1114213698 -0.7144748710 -0.5248617971 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3667872 * 2.2823496 * 2.0746765 * 1.1051971 * 2 C 1.3667872 * 0.0000000 1.1026877 * 1.0875287 * 2.2680575 * 3 H 2.2823496 * 1.1026877 * 0.0000000 1.7878577 * 2.9438900 * 4 H 2.0746765 * 1.0875287 * 1.7878577 * 0.0000000 3.1129944 5 H 1.1051971 * 2.2680575 * 2.9438900 * 3.1129944 0.0000000 6 H 1.1674393 * 1.6785244 * 2.2652507 * 2.3831318 * 1.7973979 * 6 H 1 C 1.1674393 * 2 C 1.6785244 * 3 H 2.2652507 * 4 H 2.3831318 * 5 H 1.7973979 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 708.6 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 720.4 SECONDS, CPU UTILIZATION IS 98.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 708.6 ( 11.8 MIN) TOTAL WALL CLOCK TIME= 720.4 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3676019111 -78.3676019111 0.014630094 0.015405541 2 1 -78.3688002576 -0.0011983464 0.005093435 0.003907461 3 2 -78.3688350333 -0.0000347757 0.002698028 0.002446325 4 3 -78.3688701592 -0.0000351259 0.000522282 0.000443320 5 4 -78.3688715858 -0.0000014266 0.000179508 0.000045065 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3690546553 -0.0001830695 0.000418242 0.000528193 7 6 -78.3690555818 -0.0000009265 0.000118231 0.000072040 8 7 -78.3690555999 -0.0000000181 0.000066372 0.000047294 9 8 -78.3690556131 -0.0000000132 0.000011986 0.000009596 10 9 -78.3690556139 -0.0000000008 0.000002874 0.000001664 11 10 -78.3690556139 -0.0000000000 0.000001036 0.000001051 12 11 -78.3690556139 -0.0000000000 0.000000216 0.000000066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3690556139 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3575928135 TOTAL ELECTRON NUMBER = 16.0000083604 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.84 TOTAL CPU TIME = 714.5 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 726.2 SECONDS, CPU UTILIZATION IS 98.38% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28854 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.616650 EV SYMMETRY OF STATE = A S-SQUARED = 0.7041 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.054027 6 -> 8 7 0.074694 7 -> 8 9 0.465318 9 -> 8 18 0.874640 9 -> 9 STATE # 2 ENERGY = 0.723984 EV SYMMETRY OF STATE = A S-SQUARED = 1.2908 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.084074 7 -> 8 8 -0.825325 8 -> 8 9 0.458769 9 -> 8 18 -0.303309 9 -> 9 STATE # 3 ENERGY = 0.980305 EV SYMMETRY OF STATE = A S-SQUARED = 0.0811 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.109908 6 -> 8 7 0.129347 7 -> 8 8 0.558524 8 -> 8 9 0.709849 9 -> 8 18 -0.372838 9 -> 9 54 0.057544 9 -> 13 90 -0.051783 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3690556139 0.000 (REFERENCE STATE) 1 A -78.3463941396 0.617 0.7041 2 A -78.3424496809 0.724 1.2908 3 A -78.3330300792 0.980 0.0811 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3463941396 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 714.5 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 726.3 SECONDS, CPU UTILIZATION IS 98.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 719.7 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 731.5 SECONDS, CPU UTILIZATION IS 98.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 719.7 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 731.5 SECONDS, CPU UTILIZATION IS 98.39% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2871923 WORDS. STEP CPU TIME = 5.39 TOTAL CPU TIME = 725.1 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 737.8 SECONDS, CPU UTILIZATION IS 98.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 725.1 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 98.28% BEGINNING GEOMETRY SEARCH POINT NSERCH= 27 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0124388144 0.3522777217 -0.0610127021 C 6.0 -1.3061943428 0.0015501954 0.0183858236 H 1.0 -1.8738767110 -0.7700311987 0.5645717903 H 1.0 -1.9495700305 0.4650207479 -0.7259134841 H 1.0 0.8227609001 0.4043694047 0.6887373693 H 1.0 0.1114213698 -0.7144748710 -0.5248617971 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3667872 * 2.2823496 * 2.0746765 * 1.1051971 * 2 C 1.3667872 * 0.0000000 1.1026877 * 1.0875287 * 2.2680575 * 3 H 2.2823496 * 1.1026877 * 0.0000000 1.7878577 * 2.9438900 * 4 H 2.0746765 * 1.0875287 * 1.7878577 * 0.0000000 3.1129944 5 H 1.1051971 * 2.2680575 * 2.9438900 * 3.1129944 0.0000000 6 H 1.1674393 * 1.6785244 * 2.2652507 * 2.3831318 * 1.7973979 * 6 H 1 C 1.1674393 * 2 C 1.6785244 * 3 H 2.2652507 * 4 H 2.3831318 * 5 H 1.7973979 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 725.1 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 98.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262740 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 725.2 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 737.9 SECONDS, CPU UTILIZATION IS 98.28% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28854 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.616650 EV SYMMETRY OF STATE = A S-SQUARED = 0.7041 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.054027 6 -> 8 7 0.074694 7 -> 8 9 0.465318 9 -> 8 18 0.874640 9 -> 9 STATE # 2 ENERGY = 0.723984 EV SYMMETRY OF STATE = A S-SQUARED = 1.2908 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.084074 7 -> 8 8 -0.825325 8 -> 8 9 0.458769 9 -> 8 18 -0.303309 9 -> 9 STATE # 3 ENERGY = 0.980305 EV SYMMETRY OF STATE = A S-SQUARED = 0.0811 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.109908 6 -> 8 7 0.129347 7 -> 8 8 0.558524 8 -> 8 9 0.709849 9 -> 8 18 -0.372838 9 -> 9 54 0.057544 9 -> 13 90 -0.051783 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3690556139 0.000 (REFERENCE STATE) 1 A -78.3463941396 0.617 0.7041 2 A -78.3424496809 0.724 1.2908 3 A -78.3330300792 0.980 0.0811 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3330300792 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 725.2 ( 12.1 MIN) TOTAL WALL CLOCK TIME= 738.0 SECONDS, CPU UTILIZATION IS 98.28% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 730.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 743.0 SECONDS, CPU UTILIZATION IS 98.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 730.3 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 743.0 SECONDS, CPU UTILIZATION IS 98.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2871923 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 735.7 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 748.4 SECONDS, CPU UTILIZATION IS 98.30% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 735.7 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 748.5 SECONDS, CPU UTILIZATION IS 98.30% ENERGY GAP= 0.0133640604 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.054899066 0.059375065 0.001029672 2 C 0.083967073 -0.013869033 -0.022211413 3 H -0.013858613 -0.020624725 -0.016747487 4 H -0.005366123 0.015503613 0.012356115 5 H 0.022248817 -0.002649778 -0.008485723 6 H -0.032092087 -0.037735143 0.034058836 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.030508285 0.021921231 -0.000815736 2 C 0.037299155 -0.029952779 0.018739554 3 H -0.020778243 0.021643240 0.015809536 4 H 0.015560769 -0.015791755 -0.017816230 5 H 0.010218794 -0.006700456 0.019540892 6 H -0.011792190 0.008880519 -0.035458015 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.024390781 -0.037453834 -0.001845409 2 C -0.046667918 -0.016083746 0.040950967 3 H -0.006919631 0.042267965 0.032557023 4 H 0.020926892 -0.031295368 -0.030172345 5 H -0.012030022 -0.004050678 0.028026615 6 H 0.020299897 0.046615662 -0.069516851 ESTIMATED Y E_X E_Y E_Z 1 C 0.211622396 -0.396068731 -0.040953607 2 C -0.653770421 0.156144465 -0.137200697 3 H 0.167291911 -0.076555860 -0.180890892 4 H -0.005346299 0.168124364 0.223378093 5 H 0.060464340 0.230821614 -0.098199239 6 H 0.219738073 -0.082465852 0.233866342 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.212145964 -0.397048632 -0.041054929 2 C -0.655387893 0.156530776 -0.137540141 3 H 0.167705803 -0.076745264 -0.181338428 4 H -0.005359527 0.168540315 0.223930746 5 H 0.060613933 0.231392682 -0.098442190 6 H 0.220281720 -0.082669878 0.234444943 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 -0.042703675 0.040648148 0.000106968 2 C 0.060633114 -0.021910906 -0.001735930 3 H -0.017318428 0.000509258 -0.000468976 4 H 0.005097323 -0.000144071 -0.002730057 5 H 0.016233805 -0.004675117 0.005527584 6 H -0.021942139 -0.014427312 -0.000699589 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.004644604 -0.007132131 -0.000351411 2 C -0.008886719 -0.003062741 0.007798071 3 H -0.001317668 0.008048860 0.006199658 4 H 0.003984995 -0.005959408 -0.005745556 5 H -0.002290812 -0.000771349 0.005336957 6 H 0.003865599 0.008876768 -0.013237718 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.019275128 -0.000752762 -0.003568447 2 C -0.003179240 -0.014802172 0.000026978 3 H -0.006622462 0.007291992 -0.004545935 4 H 0.010939153 0.003335733 0.005300362 5 H 0.017253853 0.011724239 0.006406080 6 H 0.000883824 -0.006797029 -0.003619038 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 -0.014630524 -0.007884893 -0.003919859 2 C -0.012065959 -0.017864913 0.007825049 3 H -0.007940130 0.015340851 0.001653723 4 H 0.014924148 -0.002623675 -0.000445194 5 H 0.014963041 0.010952891 0.011743036 6 H 0.004749424 0.002079739 -0.016856756 NSERCH= 27 ENERGY= -78.3330301 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0146305 -0.0078849 -0.0039199 2 C 6.0 -0.0120660 -0.0178649 0.0078250 3 H 1.0 -0.0079401 0.0153409 0.0016537 4 H 1.0 0.0149241 -0.0026237 -0.0004452 5 H 1.0 0.0149630 0.0109529 0.0117430 6 H 1.0 0.0047494 0.0020797 -0.0168568 MAXIMUM GRADIENT = 0.0178649 RMS GRADIENT = 0.0109069 NSERCH: 27 E= -78.3330300792 GRAD. MAX= 0.0178649 R.M.S.= 0.0109069 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0069608542 PREDICTED ENERGY CHANGE WAS -0.0072983530 RATIO= 0.954 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.303448 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08327227 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0151147254 0.3811562541 -0.0845875470 C 6.0 -1.3083664214 0.0495709560 0.0079313900 H 1.0 -1.8290074092 -0.7875220909 0.5615734985 H 1.0 -1.9812754311 0.4519599942 -0.7361212429 H 1.0 0.8193529125 0.3578203681 0.6986305158 H 1.0 0.1011616238 -0.7142734815 -0.4875196144 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3675200 * 2.2768662 * 2.1012099 * 1.1228420 * 2 C 1.3675200 * 0.0000000 1.1306243 * 1.0808968 * 2.2581569 * 3 H 2.2768662 * 1.1306243 * 0.0000000 1.8009756 * 2.8886686 * 4 H 2.1012099 * 1.0808968 * 1.8009756 * 0.0000000 3.1481572 5 H 1.1228420 * 2.2581569 * 2.8886686 * 3.1481572 0.0000000 6 H 1.1703524 * 1.6780046 * 2.1980706 * 2.3996765 * 1.7527510 * 6 H 1 C 1.1703524 * 2 C 1.6780046 * 3 H 2.1980706 * 4 H 2.3996765 * 5 H 1.7527510 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 735.7 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 748.5 SECONDS, CPU UTILIZATION IS 98.30% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262722 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 735.8 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 748.5 SECONDS, CPU UTILIZATION IS 98.30% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3629644470 -78.3629644470 0.016432785 0.012949182 2 1 -78.3646602562 -0.0016958092 0.008898070 0.002750189 3 2 -78.3647214938 -0.0000612376 0.003016062 0.002014267 4 3 -78.3647542170 -0.0000327232 0.000502879 0.000421052 5 4 -78.3647553268 -0.0000011097 0.000282688 0.000129714 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3649135402 -0.0001582134 0.000536368 0.000554238 7 6 -78.3649144487 -0.0000009085 0.000158001 0.000092499 8 7 -78.3649144674 -0.0000000187 0.000079754 0.000062406 9 8 -78.3649144864 -0.0000000191 0.000014283 0.000013795 10 9 -78.3649144870 -0.0000000006 0.000004253 0.000002738 11 10 -78.3649144872 -0.0000000002 0.000001435 0.000000898 12 11 -78.3649144872 0.0000000000 0.000000232 0.000000165 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3649144872 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3502893647 TOTAL ELECTRON NUMBER = 15.9999514168 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.85 TOTAL CPU TIME = 741.6 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 754.3 SECONDS, CPU UTILIZATION IS 98.31% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28833 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.648840 EV SYMMETRY OF STATE = A S-SQUARED = 1.1725 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.062410 6 -> 8 7 -0.080702 7 -> 8 8 -0.203468 8 -> 8 9 0.428233 9 -> 8 18 -0.870770 9 -> 9 STATE # 2 ENERGY = 0.683719 EV SYMMETRY OF STATE = A S-SQUARED = 0.4727 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.107202 6 -> 8 7 -0.163380 7 -> 8 8 0.252420 8 -> 8 9 0.851939 9 -> 8 18 0.391973 9 -> 9 54 -0.066588 9 -> 13 90 0.069184 9 -> 17 STATE # 3 ENERGY = 0.820013 EV SYMMETRY OF STATE = A S-SQUARED = 0.4342 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.943834 8 -> 8 9 0.135678 9 -> 8 18 0.291222 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3649144872 0.000 (REFERENCE STATE) 1 A -78.3410700661 0.649 1.1725 2 A -78.3397882890 0.684 0.4727 3 A -78.3347795652 0.820 0.4342 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3410700661 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 741.7 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 754.4 SECONDS, CPU UTILIZATION IS 98.31% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.08 TOTAL CPU TIME = 746.8 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 759.5 SECONDS, CPU UTILIZATION IS 98.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 746.8 ( 12.4 MIN) TOTAL WALL CLOCK TIME= 759.5 SECONDS, CPU UTILIZATION IS 98.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2872627 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 752.1 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 764.8 SECONDS, CPU UTILIZATION IS 98.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 752.2 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 764.9 SECONDS, CPU UTILIZATION IS 98.33% BEGINNING GEOMETRY SEARCH POINT NSERCH= 28 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0151147254 0.3811562541 -0.0845875470 C 6.0 -1.3083664214 0.0495709560 0.0079313900 H 1.0 -1.8290074092 -0.7875220909 0.5615734985 H 1.0 -1.9812754311 0.4519599942 -0.7361212429 H 1.0 0.8193529125 0.3578203681 0.6986305158 H 1.0 0.1011616238 -0.7142734815 -0.4875196144 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3675200 * 2.2768662 * 2.1012099 * 1.1228420 * 2 C 1.3675200 * 0.0000000 1.1306243 * 1.0808968 * 2.2581569 * 3 H 2.2768662 * 1.1306243 * 0.0000000 1.8009756 * 2.8886686 * 4 H 2.1012099 * 1.0808968 * 1.8009756 * 0.0000000 3.1481572 5 H 1.1228420 * 2.2581569 * 2.8886686 * 3.1481572 0.0000000 6 H 1.1703524 * 1.6780046 * 2.1980706 * 2.3996765 * 1.7527510 * 6 H 1 C 1.1703524 * 2 C 1.6780046 * 3 H 2.1980706 * 4 H 2.3996765 * 5 H 1.7527510 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 752.2 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 764.9 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262722 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 752.2 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 764.9 SECONDS, CPU UTILIZATION IS 98.33% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28833 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.648840 EV SYMMETRY OF STATE = A S-SQUARED = 1.1725 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.062410 6 -> 8 7 -0.080702 7 -> 8 8 -0.203468 8 -> 8 9 0.428233 9 -> 8 18 -0.870770 9 -> 9 STATE # 2 ENERGY = 0.683719 EV SYMMETRY OF STATE = A S-SQUARED = 0.4727 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.107202 6 -> 8 7 -0.163380 7 -> 8 8 0.252420 8 -> 8 9 0.851939 9 -> 8 18 0.391973 9 -> 9 54 -0.066588 9 -> 13 90 0.069184 9 -> 17 STATE # 3 ENERGY = 0.820013 EV SYMMETRY OF STATE = A S-SQUARED = 0.4342 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.943834 8 -> 8 9 0.135678 9 -> 8 18 0.291222 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3649144872 0.000 (REFERENCE STATE) 1 A -78.3410700661 0.649 1.1725 2 A -78.3397882890 0.684 0.4727 3 A -78.3347795652 0.820 0.4342 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3347795652 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 752.2 ( 12.5 MIN) TOTAL WALL CLOCK TIME= 765.0 SECONDS, CPU UTILIZATION IS 98.33% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.69 TOTAL CPU TIME = 756.9 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 769.7 SECONDS, CPU UTILIZATION IS 98.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 756.9 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 769.7 SECONDS, CPU UTILIZATION IS 98.34% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2872627 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 762.3 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 775.0 SECONDS, CPU UTILIZATION IS 98.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 762.3 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 775.1 SECONDS, CPU UTILIZATION IS 98.35% ENERGY GAP= 0.0062905009 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.059141149 0.065397570 -0.008814055 2 C 0.086676736 0.000323067 -0.029246104 3 H -0.019886599 -0.029129881 -0.004459833 4 H -0.003466496 0.007278400 0.010046787 5 H 0.026248397 -0.011151510 0.000806994 6 H -0.030430889 -0.032717646 0.031666211 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.064617465 0.092281380 -0.012923116 2 C 0.109948204 -0.021960502 -0.018439012 3 H -0.027227464 -0.011585374 0.012669472 4 H 0.004919374 -0.007020229 -0.003154714 5 H 0.018464035 -0.026828799 0.015781224 6 H -0.041486684 -0.024886477 0.006066146 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.005476316 0.026883810 -0.004109060 2 C 0.023271468 -0.022283568 0.010807092 3 H -0.007340865 0.017544507 0.017129305 4 H 0.008385869 -0.014298629 -0.013201501 5 H -0.007784361 -0.015677288 0.014974230 6 H -0.011055794 0.007831169 -0.025600065 ESTIMATED Y E_X E_Y E_Z 1 C -0.229685558 0.379121888 0.026646389 2 C 0.531943343 0.041581873 -0.202619931 3 H -0.019312330 -0.233311079 -0.134402627 4 H -0.127610225 0.131333352 0.103846757 5 H 0.052031869 -0.060686479 -0.137074169 6 H -0.207367098 -0.258039555 0.343603580 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.243061939 0.401201111 0.028198216 2 C 0.562922551 0.044003509 -0.214420069 3 H -0.020437038 -0.246898602 -0.142229940 4 H -0.135041963 0.138981917 0.109894564 5 H 0.055062090 -0.064220725 -0.145057066 6 H -0.219443700 -0.273067210 0.363614295 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 -0.061879307 0.078839475 -0.010868585 2 C 0.098312470 -0.010818717 -0.023842558 3 H -0.023557032 -0.020357627 0.004104819 4 H 0.000726439 0.000129085 0.003446036 5 H 0.022356216 -0.018990154 0.008294109 6 H -0.035958786 -0.028802062 0.018866179 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001038881 0.005099974 -0.000779506 2 C 0.004414697 -0.004227288 0.002050152 3 H -0.001392594 0.003328268 0.003249502 4 H 0.001590835 -0.002712511 -0.002504381 5 H -0.001476727 -0.002974049 0.002840675 6 H -0.002097332 0.001485606 -0.004856442 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.023288874 -0.003343338 -0.010430905 2 C -0.002030092 0.006305244 -0.005998861 3 H -0.013184948 -0.005094616 0.005622787 4 H 0.010328176 -0.003881272 0.002238441 5 H 0.022962959 0.005947109 0.012427369 6 H 0.005212778 0.000066872 -0.003858831 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 -0.024327755 0.001756636 -0.011210411 2 C 0.002384605 0.002077956 -0.003948709 3 H -0.014577541 -0.001766348 0.008872289 4 H 0.011919011 -0.006593783 -0.000265940 5 H 0.021486233 0.002973060 0.015268044 6 H 0.003115447 0.001552478 -0.008715273 NSERCH= 28 ENERGY= -78.3347796 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0243278 0.0017566 -0.0112104 2 C 6.0 0.0023846 0.0020780 -0.0039487 3 H 1.0 -0.0145775 -0.0017663 0.0088723 4 H 1.0 0.0119190 -0.0065938 -0.0002659 5 H 1.0 0.0214862 0.0029731 0.0152680 6 H 1.0 0.0031154 0.0015525 -0.0087153 MAXIMUM GRADIENT = 0.0243278 RMS GRADIENT = 0.0105878 NSERCH: 28 E= -78.3347795652 GRAD. MAX= 0.0243278 R.M.S.= 0.0105878 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017494860 PREDICTED ENERGY CHANGE WAS -0.0047591981 RATIO= 0.368 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.055524 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02494510 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0249163664 0.3612270406 -0.0953989476 C 6.0 -1.3314625858 0.0536078299 -0.0427523116 H 1.0 -1.7617570329 -0.7818448362 0.5647360472 H 1.0 -1.9961862139 0.4726437810 -0.7145133543 H 1.0 0.7888530287 0.3523718602 0.7116056428 H 1.0 0.0926164375 -0.7192936755 -0.4637700765 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3918208 * 2.2213945 * 2.1167362 * 1.1112759 * 2 C 1.3918208 * 0.0000000 1.1190070 * 1.0337850 * 2.2702542 * 3 H 2.2213945 * 1.1190070 * 0.0000000 1.8069803 * 2.7952871 * 4 H 2.1167362 * 1.0337850 * 1.8069803 * 0.0000000 3.1312496 5 H 1.1112759 * 2.2702542 * 2.7952871 * 3.1312496 0.0000000 6 H 1.1435933 * 1.6741069 * 2.1214237 * 2.4179916 * 1.7362950 * 6 H 1 C 1.1435933 * 2 C 1.6741069 * 3 H 2.1214237 * 4 H 2.4179916 * 5 H 1.7362950 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 762.3 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 775.1 SECONDS, CPU UTILIZATION IS 98.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262736 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 762.4 ( 12.7 MIN) TOTAL WALL CLOCK TIME= 775.1 SECONDS, CPU UTILIZATION IS 98.35% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3685272043 -78.3685272043 0.023864351 0.013837347 2 1 -78.3710113552 -0.0024841509 0.007665344 0.002880029 3 2 -78.3710745924 -0.0000632372 0.003523964 0.003379526 4 3 -78.3711068944 -0.0000323020 0.000646836 0.000503255 5 4 -78.3711083842 -0.0000014898 0.000264064 0.000162144 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3713921204 -0.0002837362 0.000519909 0.000684492 7 6 -78.3713931320 -0.0000010115 0.000121664 0.000062545 8 7 -78.3713931437 -0.0000000117 0.000051857 0.000040462 9 8 -78.3713931555 -0.0000000118 0.000011966 0.000014405 10 9 -78.3713931560 -0.0000000005 0.000001442 0.000001190 11 10 -78.3713931560 -0.0000000000 0.000000544 0.000000107 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.0 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3713931560 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3626651336 TOTAL ELECTRON NUMBER = 15.9999918771 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.06 TOTAL CPU TIME = 767.4 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 780.2 SECONDS, CPU UTILIZATION IS 98.36% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28805 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.647083 EV SYMMETRY OF STATE = A S-SQUARED = 1.1496 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.119730 8 -> 8 9 0.280499 9 -> 8 18 -0.948541 9 -> 9 STATE # 2 ENERGY = 0.770150 EV SYMMETRY OF STATE = A S-SQUARED = 0.8525 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.061034 6 -> 8 7 -0.076344 7 -> 8 8 0.884854 8 -> 8 9 0.447153 9 -> 8 STATE # 3 ENERGY = 1.031021 EV SYMMETRY OF STATE = A S-SQUARED = 0.0812 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.088734 6 -> 8 7 0.187425 7 -> 8 8 0.445245 8 -> 8 9 -0.803083 9 -> 8 18 -0.308807 9 -> 9 54 -0.058472 9 -> 13 90 0.071961 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3713931560 0.000 (REFERENCE STATE) 1 A -78.3476133107 0.647 1.1496 2 A -78.3430906794 0.770 0.8525 3 A -78.3335038476 1.031 0.0812 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3476133107 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 767.5 ( 12.8 MIN) TOTAL WALL CLOCK TIME= 780.3 SECONDS, CPU UTILIZATION IS 98.36% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.62 TOTAL CPU TIME = 772.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 784.9 SECONDS, CPU UTILIZATION IS 98.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 772.1 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 784.9 SECONDS, CPU UTILIZATION IS 98.37% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870131 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 777.4 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 790.2 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 777.5 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 790.3 SECONDS, CPU UTILIZATION IS 98.38% BEGINNING GEOMETRY SEARCH POINT NSERCH= 29 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0249163664 0.3612270406 -0.0953989476 C 6.0 -1.3314625858 0.0536078299 -0.0427523116 H 1.0 -1.7617570329 -0.7818448362 0.5647360472 H 1.0 -1.9961862139 0.4726437810 -0.7145133543 H 1.0 0.7888530287 0.3523718602 0.7116056428 H 1.0 0.0926164375 -0.7192936755 -0.4637700765 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3918208 * 2.2213945 * 2.1167362 * 1.1112759 * 2 C 1.3918208 * 0.0000000 1.1190070 * 1.0337850 * 2.2702542 * 3 H 2.2213945 * 1.1190070 * 0.0000000 1.8069803 * 2.7952871 * 4 H 2.1167362 * 1.0337850 * 1.8069803 * 0.0000000 3.1312496 5 H 1.1112759 * 2.2702542 * 2.7952871 * 3.1312496 0.0000000 6 H 1.1435933 * 1.6741069 * 2.1214237 * 2.4179916 * 1.7362950 * 6 H 1 C 1.1435933 * 2 C 1.6741069 * 3 H 2.1214237 * 4 H 2.4179916 * 5 H 1.7362950 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 777.5 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 790.3 SECONDS, CPU UTILIZATION IS 98.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262736 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 777.5 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 790.3 SECONDS, CPU UTILIZATION IS 98.38% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28805 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.647083 EV SYMMETRY OF STATE = A S-SQUARED = 1.1496 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.119730 8 -> 8 9 0.280499 9 -> 8 18 -0.948541 9 -> 9 STATE # 2 ENERGY = 0.770150 EV SYMMETRY OF STATE = A S-SQUARED = 0.8525 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.061034 6 -> 8 7 -0.076344 7 -> 8 8 0.884854 8 -> 8 9 0.447153 9 -> 8 STATE # 3 ENERGY = 1.031021 EV SYMMETRY OF STATE = A S-SQUARED = 0.0812 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.088734 6 -> 8 7 0.187425 7 -> 8 8 0.445245 8 -> 8 9 -0.803083 9 -> 8 18 -0.308807 9 -> 9 54 -0.058472 9 -> 13 90 0.071961 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3713931560 0.000 (REFERENCE STATE) 1 A -78.3476133107 0.647 1.1496 2 A -78.3430906794 0.770 0.8525 3 A -78.3335038476 1.031 0.0812 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3335038476 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 777.6 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 790.4 SECONDS, CPU UTILIZATION IS 98.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.12 TOTAL CPU TIME = 782.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 795.8 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 782.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 795.9 SECONDS, CPU UTILIZATION IS 98.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870131 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 788.1 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 801.2 SECONDS, CPU UTILIZATION IS 98.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 801.3 SECONDS, CPU UTILIZATION IS 98.36% ENERGY GAP= 0.0141094630 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034089636 0.071282983 -0.009054642 2 C 0.049731990 -0.004422267 -0.042582925 3 H -0.016736973 -0.010879663 0.017131627 4 H 0.027098323 -0.020901703 0.018245552 5 H 0.012877328 -0.023779706 0.011680876 6 H -0.038881032 -0.011299644 0.004579511 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.016035074 -0.007438100 0.004068264 2 C -0.037954034 0.036524839 -0.067734165 3 H 0.008382889 -0.033423059 -0.017729769 4 H 0.019650731 0.004214550 0.047147012 5 H 0.033525200 0.015081296 -0.013453908 6 H -0.007569711 -0.014959527 0.047702566 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.018054562 -0.078721082 0.013122907 2 C -0.087686024 0.040947106 -0.025151240 3 H 0.025119862 -0.022543396 -0.034861396 4 H -0.007447593 0.025116253 0.028901459 5 H 0.020647872 0.038861003 -0.025134785 6 H 0.031311321 -0.003659883 0.043123055 ESTIMATED Y E_X E_Y E_Z 1 C -0.205012898 0.258305337 0.045078239 2 C 0.427277952 0.141580224 -0.251043023 3 H 0.013643492 -0.311961212 -0.211229400 4 H -0.165196632 0.195456463 0.163056803 5 H 0.086949243 0.009702490 -0.204227242 6 H -0.157661158 -0.293083302 0.458364623 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.207005757 0.260816234 0.045516429 2 C 0.431431373 0.142956476 -0.253483325 3 H 0.013776116 -0.314993679 -0.213282688 4 H -0.166802451 0.197356428 0.164641821 5 H 0.087794446 0.009796804 -0.206212465 6 H -0.159193727 -0.295932263 0.462820227 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 -0.025062355 0.031922442 -0.002493189 2 C 0.005888978 0.016051286 -0.055158545 3 H -0.004177042 -0.022151361 -0.000299071 4 H 0.023374527 -0.008343576 0.032696282 5 H 0.023201264 -0.004349205 -0.000886516 6 H -0.023225372 -0.013129585 0.026141039 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.003160207 -0.013779060 0.002296987 2 C -0.015348252 0.007167237 -0.004402384 3 H 0.004396892 -0.003945916 -0.006102016 4 H -0.001303600 0.004396260 0.005058809 5 H 0.003614131 0.006802093 -0.004399504 6 H 0.005480623 -0.000640613 0.007548107 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.012648391 0.016877261 -0.005404699 2 C -0.019450815 0.006909776 -0.039454352 3 H -0.005283337 -0.002729100 0.013060354 4 H 0.033611644 -0.020629410 0.022362397 5 H 0.017635038 -0.005359424 0.011938825 6 H -0.013864138 0.004930897 -0.002502526 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 -0.009488184 0.003098201 -0.003107711 2 C -0.034799067 0.014077013 -0.043856736 3 H -0.000886445 -0.006675016 0.006958338 4 H 0.032308044 -0.016233150 0.027421207 5 H 0.021249168 0.001442669 0.007539321 6 H -0.008383515 0.004290284 0.005045581 NSERCH= 29 ENERGY= -78.3335038 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0094882 0.0030982 -0.0031077 2 C 6.0 -0.0347991 0.0140770 -0.0438567 3 H 1.0 -0.0008864 -0.0066750 0.0069583 4 H 1.0 0.0323080 -0.0162331 0.0274212 5 H 1.0 0.0212492 0.0014427 0.0075393 6 H 1.0 -0.0083835 0.0042903 0.0050456 MAXIMUM GRADIENT = 0.0438567 RMS GRADIENT = 0.0185883 NSERCH: 29 E= -78.3335038476 GRAD. MAX= 0.0438567 R.M.S.= 0.0185883 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0012757176 PREDICTED ENERGY CHANGE WAS -0.0023846589 RATIO= -0.535 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.029326 TRIM/QA LAMBDA FOR NON-TS MODES = -0.28545579 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0207596716 0.3633784083 -0.0937705306 C 6.0 -1.3057136956 0.0608846860 -0.0184433426 H 1.0 -1.7660143979 -0.7811552445 0.5696160505 H 1.0 -2.0178363165 0.4753456678 -0.7343353855 H 1.0 0.7795082250 0.3484753781 0.7141176398 H 1.0 0.1062765135 -0.7282168957 -0.4772774316 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3626108 * 2.2231960 * 2.1397976 * 1.1084245 * 2 C 1.3626108 * 0.0000000 1.1254874 * 1.0915118 * 2.2287899 * 3 H 2.2231960 * 1.1254874 * 0.0000000 1.8282500 * 2.7886612 * 4 H 2.1397976 * 1.0915118 * 1.8282500 * 0.0000000 3.1526574 5 H 1.1084245 * 2.2287899 * 2.7886612 * 3.1526574 0.0000000 6 H 1.1601599 * 1.6813466 * 2.1457543 * 2.4548925 * 1.7412436 * 6 H 1 C 1.1601599 * 2 C 1.6813466 * 3 H 2.1457543 * 4 H 2.4548925 * 5 H 1.7412436 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 801.3 SECONDS, CPU UTILIZATION IS 98.36% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 788.2 ( 13.1 MIN) TOTAL WALL CLOCK TIME= 801.3 SECONDS, CPU UTILIZATION IS 98.36% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3679936565 -78.3679936565 0.019449526 0.010962465 2 1 -78.3692840723 -0.0012904158 0.006547748 0.003440697 3 2 -78.3693306683 -0.0000465959 0.003213371 0.002762593 4 3 -78.3693746085 -0.0000439402 0.000628475 0.000442006 5 4 -78.3693759135 -0.0000013050 0.000122991 0.000101867 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3695801347 -0.0002042212 0.000709553 0.000683883 7 6 -78.3695810328 -0.0000008981 0.000148876 0.000085953 8 7 -78.3695810565 -0.0000000237 0.000088399 0.000067464 9 8 -78.3695810784 -0.0000000219 0.000014489 0.000011823 10 9 -78.3695810793 -0.0000000009 0.000003969 0.000002635 11 10 -78.3695810793 -0.0000000000 0.000001191 0.000001006 12 11 -78.3695810793 -0.0000000000 0.000000154 0.000000074 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3695810793 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3553567776 TOTAL ELECTRON NUMBER = 15.9999768486 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.85 TOTAL CPU TIME = 794.0 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 807.2 SECONDS, CPU UTILIZATION IS 98.37% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28808 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.649632 EV SYMMETRY OF STATE = A S-SQUARED = 1.3419 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.206539 8 -> 8 9 -0.227062 9 -> 8 18 -0.948688 9 -> 9 STATE # 2 ENERGY = 0.754399 EV SYMMETRY OF STATE = A S-SQUARED = 0.5198 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.105829 6 -> 8 7 -0.126751 7 -> 8 8 -0.643367 8 -> 8 9 0.736750 9 -> 8 54 -0.053206 9 -> 13 90 0.062404 9 -> 17 STATE # 3 ENERGY = 0.850414 EV SYMMETRY OF STATE = A S-SQUARED = 0.2162 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.065445 6 -> 8 7 0.124380 7 -> 8 8 -0.734405 8 -> 8 9 -0.578428 9 -> 8 18 0.306976 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3695810793 0.000 (REFERENCE STATE) 1 A -78.3457075345 0.650 1.3419 2 A -78.3418574230 0.754 0.5198 3 A -78.3383289457 0.850 0.2162 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3457075345 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 794.1 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 807.2 SECONDS, CPU UTILIZATION IS 98.37% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.69 TOTAL CPU TIME = 798.8 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 811.9 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 798.8 ( 13.3 MIN) TOTAL WALL CLOCK TIME= 811.9 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870867 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 804.1 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 817.3 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 804.2 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 817.3 SECONDS, CPU UTILIZATION IS 98.39% BEGINNING GEOMETRY SEARCH POINT NSERCH= 30 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0207596716 0.3633784083 -0.0937705306 C 6.0 -1.3057136956 0.0608846860 -0.0184433426 H 1.0 -1.7660143979 -0.7811552445 0.5696160505 H 1.0 -2.0178363165 0.4753456678 -0.7343353855 H 1.0 0.7795082250 0.3484753781 0.7141176398 H 1.0 0.1062765135 -0.7282168957 -0.4772774316 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3626108 * 2.2231960 * 2.1397976 * 1.1084245 * 2 C 1.3626108 * 0.0000000 1.1254874 * 1.0915118 * 2.2287899 * 3 H 2.2231960 * 1.1254874 * 0.0000000 1.8282500 * 2.7886612 * 4 H 2.1397976 * 1.0915118 * 1.8282500 * 0.0000000 3.1526574 5 H 1.1084245 * 2.2287899 * 2.7886612 * 3.1526574 0.0000000 6 H 1.1601599 * 1.6813466 * 2.1457543 * 2.4548925 * 1.7412436 * 6 H 1 C 1.1601599 * 2 C 1.6813466 * 3 H 2.1457543 * 4 H 2.4548925 * 5 H 1.7412436 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 804.2 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 817.3 SECONDS, CPU UTILIZATION IS 98.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 804.2 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 817.4 SECONDS, CPU UTILIZATION IS 98.39% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28808 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.649632 EV SYMMETRY OF STATE = A S-SQUARED = 1.3419 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.206539 8 -> 8 9 -0.227062 9 -> 8 18 -0.948688 9 -> 9 STATE # 2 ENERGY = 0.754399 EV SYMMETRY OF STATE = A S-SQUARED = 0.5198 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.105829 6 -> 8 7 -0.126751 7 -> 8 8 -0.643367 8 -> 8 9 0.736750 9 -> 8 54 -0.053206 9 -> 13 90 0.062404 9 -> 17 STATE # 3 ENERGY = 0.850414 EV SYMMETRY OF STATE = A S-SQUARED = 0.2162 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.065445 6 -> 8 7 0.124380 7 -> 8 8 -0.734405 8 -> 8 9 -0.578428 9 -> 8 18 0.306976 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3695810793 0.000 (REFERENCE STATE) 1 A -78.3457075345 0.650 1.3419 2 A -78.3418574230 0.754 0.5198 3 A -78.3383289457 0.850 0.2162 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3383289457 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 804.3 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 817.4 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 809.4 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 822.6 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 809.4 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 822.6 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870867 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 814.8 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 828.0 SECONDS, CPU UTILIZATION IS 98.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 814.9 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 828.0 SECONDS, CPU UTILIZATION IS 98.41% ENERGY GAP= 0.0073785888 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.058645759 0.074737237 -0.006196210 2 C 0.110307010 -0.014192891 -0.015697405 3 H -0.020606994 -0.013954457 0.015363721 4 H -0.003611395 -0.003549802 -0.009128104 5 H 0.010477173 -0.024159377 0.009864055 6 H -0.037920036 -0.018880712 0.005793943 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.053242284 0.041063993 -0.001342372 2 C 0.064432947 0.009203458 -0.036170717 3 H -0.002824153 -0.036739914 -0.017262768 4 H -0.010795284 0.020041266 0.015624226 5 H 0.028104394 0.000639548 -0.011695359 6 H -0.025675620 -0.034208353 0.050846990 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005403475 -0.033673244 0.004853838 2 C -0.045874064 0.023396349 -0.020473312 3 H 0.017782841 -0.022785457 -0.032626489 4 H -0.007183889 0.023591068 0.024752330 5 H 0.017627221 0.024798925 -0.021559414 6 H 0.012244416 -0.015327641 0.045053047 ESTIMATED Y E_X E_Y E_Z 1 C 0.229489973 -0.397642366 -0.017328117 2 C -0.575322231 -0.054944759 0.189409211 3 H 0.035748273 0.252256602 0.132816547 4 H 0.142283991 -0.136742675 -0.098668327 5 H -0.042464473 0.066122538 0.145027494 6 H 0.210264467 0.270950660 -0.351256808 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.231770073 -0.401593144 -0.017500280 2 C -0.581038349 -0.055490663 0.191291087 3 H 0.036103450 0.254762899 0.134136146 4 H 0.143697654 -0.138101283 -0.099648647 5 H -0.042886379 0.066779499 0.146468416 6 H 0.212353551 0.273642692 -0.354746722 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 -0.055944021 0.057900615 -0.003769291 2 C 0.087369979 -0.002494716 -0.025934061 3 H -0.011715574 -0.025347185 -0.000949524 4 H -0.007203340 0.008245732 0.003248061 5 H 0.019290783 -0.011759914 -0.000915652 6 H -0.031797828 -0.026544532 0.028320466 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000754028 -0.004698936 0.000677329 2 C -0.006401501 0.003264846 -0.002856950 3 H 0.002481508 -0.003179599 -0.004552867 4 H -0.001002477 0.003292018 0.003454066 5 H 0.002459792 0.003460568 -0.003008511 6 H 0.001708648 -0.002138897 0.006286932 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.024700349 -0.004316521 -0.004379435 2 C -0.001702036 -0.001768428 -0.008434600 3 H -0.001217630 -0.000551823 0.005248525 4 H 0.008666371 -0.001459375 -0.001185445 5 H 0.019700923 0.004967648 0.010527843 6 H -0.000747279 0.003128499 -0.001776887 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 -0.023946321 -0.009015458 -0.003702106 2 C -0.008103536 0.001496418 -0.011291550 3 H 0.001263878 -0.003731422 0.000695658 4 H 0.007663895 0.001832642 0.002268621 5 H 0.022160715 0.008428217 0.007519332 6 H 0.000961369 0.000989602 0.004510045 NSERCH= 30 ENERGY= -78.3383289 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0239463 -0.0090155 -0.0037021 2 C 6.0 -0.0081035 0.0014964 -0.0112916 3 H 1.0 0.0012639 -0.0037314 0.0006957 4 H 1.0 0.0076639 0.0018326 0.0022686 5 H 1.0 0.0221607 0.0084282 0.0075193 6 H 1.0 0.0009614 0.0009896 0.0045100 MAXIMUM GRADIENT = 0.0239463 RMS GRADIENT = 0.0093926 NSERCH: 30 E= -78.3383289457 GRAD. MAX= 0.0239463 R.M.S.= 0.0093926 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0048250981 PREDICTED ENERGY CHANGE WAS -0.0047141027 RATIO= 1.024 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.546940 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02620027 TRIM/QA STEP HAS LENGTH = 0.200000 RADIUS OF STEP TAKEN= 0.20000 CURRENT TRUST RADIUS= 0.20000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0390547323 0.3828298707 -0.1442790553 C 6.0 -1.2857307326 0.0938591535 0.0242891600 H 1.0 -1.7723805360 -0.7698390195 0.5516384701 H 1.0 -2.0321331526 0.4459529628 -0.7231779003 H 1.0 0.7422561249 0.3272896771 0.7362090948 H 1.0 0.1259135640 -0.7413806447 -0.4847727694 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3663732 * 2.2570433 * 2.1514943 * 1.1282005 * 2 C 1.3663732 * 0.0000000 1.1228980 * 1.1134602 * 2.1619552 * 3 H 2.2570433 * 1.1228980 * 0.0000000 1.7806679 * 2.7497555 * 4 H 2.1514943 * 1.1134602 * 1.7806679 * 0.0000000 3.1370571 5 H 1.1282005 * 2.1619552 * 2.7497555 * 3.1370571 0.0000000 6 H 1.1778496 * 1.7174135 * 2.1629791 * 2.4746240 * 1.7357221 * 6 H 1 C 1.1778496 * 2 C 1.7174135 * 3 H 2.1629791 * 4 H 2.4746240 * 5 H 1.7357221 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 814.9 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 828.0 SECONDS, CPU UTILIZATION IS 98.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262728 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 814.9 ( 13.6 MIN) TOTAL WALL CLOCK TIME= 828.1 SECONDS, CPU UTILIZATION IS 98.41% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3620085875 -78.3620085875 0.029569659 0.024366394 2 1 -78.3649260059 -0.0029174184 0.009477086 0.002854935 3 2 -78.3650008260 -0.0000748201 0.003445948 0.002591175 4 3 -78.3650541397 -0.0000533136 0.000834091 0.000321690 5 4 -78.3650554293 -0.0000012897 0.000251664 0.000106597 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3651610992 -0.0001056699 0.000947507 0.000540469 7 6 -78.3651620624 -0.0000009632 0.000107392 0.000069288 8 7 -78.3651620780 -0.0000000157 0.000056704 0.000043138 9 8 -78.3651620874 -0.0000000094 0.000014103 0.000012320 10 9 -78.3651620881 -0.0000000007 0.000003121 0.000001741 11 10 -78.3651620883 -0.0000000001 0.000001283 0.000000865 12 11 -78.3651620882 0.0000000000 0.000000180 0.000000137 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3651620882 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3449218305 TOTAL ELECTRON NUMBER = 16.0000080891 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.85 TOTAL CPU TIME = 820.7 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 833.9 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28840 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.638645 EV SYMMETRY OF STATE = A S-SQUARED = 0.5690 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.126748 6 -> 8 7 0.110490 7 -> 8 9 0.695224 9 -> 8 18 0.688615 9 -> 9 54 -0.059661 9 -> 13 90 -0.057601 9 -> 17 STATE # 2 ENERGY = 0.689864 EV SYMMETRY OF STATE = A S-SQUARED = 1.1404 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.104584 6 -> 8 7 0.106596 7 -> 8 8 -0.399898 8 -> 8 9 0.618081 9 -> 8 18 -0.651948 9 -> 9 54 -0.051969 9 -> 13 90 -0.058158 9 -> 17 STATE # 3 ENERGY = 0.832599 EV SYMMETRY OF STATE = A S-SQUARED = 0.3738 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.062497 6 -> 8 8 -0.913522 8 -> 8 9 -0.242065 9 -> 8 18 0.311979 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3651620882 0.000 (REFERENCE STATE) 1 A -78.3416922980 0.639 0.5690 2 A -78.3398100564 0.690 1.1404 3 A -78.3345646215 0.833 0.3738 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3416922980 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 820.8 ( 13.7 MIN) TOTAL WALL CLOCK TIME= 834.0 SECONDS, CPU UTILIZATION IS 98.42% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.12 TOTAL CPU TIME = 825.9 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 839.1 SECONDS, CPU UTILIZATION IS 98.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 825.9 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 839.1 SECONDS, CPU UTILIZATION IS 98.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869619 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 831.3 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 844.5 SECONDS, CPU UTILIZATION IS 98.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 831.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 844.5 SECONDS, CPU UTILIZATION IS 98.44% BEGINNING GEOMETRY SEARCH POINT NSERCH= 31 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0390547323 0.3828298707 -0.1442790553 C 6.0 -1.2857307326 0.0938591535 0.0242891600 H 1.0 -1.7723805360 -0.7698390195 0.5516384701 H 1.0 -2.0321331526 0.4459529628 -0.7231779003 H 1.0 0.7422561249 0.3272896771 0.7362090948 H 1.0 0.1259135640 -0.7413806447 -0.4847727694 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3663732 * 2.2570433 * 2.1514943 * 1.1282005 * 2 C 1.3663732 * 0.0000000 1.1228980 * 1.1134602 * 2.1619552 * 3 H 2.2570433 * 1.1228980 * 0.0000000 1.7806679 * 2.7497555 * 4 H 2.1514943 * 1.1134602 * 1.7806679 * 0.0000000 3.1370571 5 H 1.1282005 * 2.1619552 * 2.7497555 * 3.1370571 0.0000000 6 H 1.1778496 * 1.7174135 * 2.1629791 * 2.4746240 * 1.7357221 * 6 H 1 C 1.1778496 * 2 C 1.7174135 * 3 H 2.1629791 * 4 H 2.4746240 * 5 H 1.7357221 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 831.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 844.5 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262728 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 831.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 844.6 SECONDS, CPU UTILIZATION IS 98.44% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28840 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.638645 EV SYMMETRY OF STATE = A S-SQUARED = 0.5690 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.126748 6 -> 8 7 0.110490 7 -> 8 9 0.695224 9 -> 8 18 0.688615 9 -> 9 54 -0.059661 9 -> 13 90 -0.057601 9 -> 17 STATE # 2 ENERGY = 0.689864 EV SYMMETRY OF STATE = A S-SQUARED = 1.1404 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.104584 6 -> 8 7 0.106596 7 -> 8 8 -0.399898 8 -> 8 9 0.618081 9 -> 8 18 -0.651948 9 -> 9 54 -0.051969 9 -> 13 90 -0.058158 9 -> 17 STATE # 3 ENERGY = 0.832599 EV SYMMETRY OF STATE = A S-SQUARED = 0.3738 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.062497 6 -> 8 8 -0.913522 8 -> 8 9 -0.242065 9 -> 8 18 0.311979 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3651620882 0.000 (REFERENCE STATE) 1 A -78.3416922980 0.639 0.5690 2 A -78.3398100564 0.690 1.1404 3 A -78.3345646215 0.833 0.3738 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3345646215 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 831.4 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 844.6 SECONDS, CPU UTILIZATION IS 98.44% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.69 TOTAL CPU TIME = 836.1 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 849.3 SECONDS, CPU UTILIZATION IS 98.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 836.1 ( 13.9 MIN) TOTAL WALL CLOCK TIME= 849.3 SECONDS, CPU UTILIZATION IS 98.45% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869619 WORDS. STEP CPU TIME = 5.38 TOTAL CPU TIME = 841.5 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 855.7 SECONDS, CPU UTILIZATION IS 98.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 841.6 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 855.9 SECONDS, CPU UTILIZATION IS 98.33% ENERGY GAP= 0.0071276765 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.043290913 0.035840581 -0.022280744 2 C 0.064001379 0.015729152 0.002146357 3 H -0.010796305 -0.032387138 -0.022489748 4 H -0.018953258 0.013567695 0.002162991 5 H 0.023304571 0.000994825 0.004371392 6 H -0.014265472 -0.033745116 0.036089752 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.056521207 0.093478219 -0.028198214 2 C 0.121482666 -0.024359444 0.006403375 3 H -0.025774107 -0.004336242 0.012566918 4 H -0.009624914 -0.008278588 -0.018356569 5 H 0.005701772 -0.030892338 0.025914639 6 H -0.035264209 -0.025611607 0.001669852 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.013230294 0.057637639 -0.005917470 2 C 0.057481287 -0.040088596 0.004257018 3 H -0.014977802 0.028050896 0.035056666 4 H 0.009328344 -0.021846283 -0.020519561 5 H -0.017602799 -0.031887163 0.021543247 6 H -0.020998737 0.008133508 -0.034419900 ESTIMATED Y E_X E_Y E_Z 1 C 0.208391836 -0.310687429 -0.026643285 2 C -0.455411903 -0.101077946 0.223684194 3 H -0.002658597 0.288614688 0.194726513 4 H 0.151041080 -0.179752161 -0.145727084 5 H -0.077175967 0.011860917 0.183467928 6 H 0.175813552 0.291041931 -0.429508266 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.214285364 -0.319473977 -0.027396783 2 C -0.468291403 -0.103936530 0.230010205 3 H -0.002733785 0.296776997 0.200233572 4 H 0.155312671 -0.184835730 -0.149848391 5 H -0.079358580 0.012196355 0.188656583 6 H 0.180785734 0.299272886 -0.441655186 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 -0.049906060 0.064659400 -0.025239479 2 C 0.092742023 -0.004315146 0.004274866 3 H -0.018285206 -0.018361690 -0.004961415 4 H -0.014289086 0.002644554 -0.008096789 5 H 0.014503171 -0.014948756 0.015143015 6 H -0.024764841 -0.029678362 0.018879802 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001531303 0.006671105 -0.000684901 2 C 0.006653009 -0.004639941 0.000492716 3 H -0.001733563 0.003246672 0.004057535 4 H 0.001079683 -0.002528536 -0.002374979 5 H -0.002037386 -0.003690690 0.002493462 6 H -0.002430439 0.000941390 -0.003983834 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.019780570 -0.004734299 -0.024177985 2 C 0.008460444 0.011101459 0.024692666 3 H -0.008889443 -0.006582779 -0.007429921 4 H -0.004669329 -0.001865970 -0.009940060 5 H 0.017876265 0.006869075 0.020234043 6 H 0.007002633 -0.004787486 -0.003378743 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 -0.021311873 0.001936806 -0.024862886 2 C 0.015113453 0.006461518 0.025185383 3 H -0.010623006 -0.003336108 -0.003372386 4 H -0.003589646 -0.004394506 -0.012315039 5 H 0.015838879 0.003178385 0.022727505 6 H 0.004572194 -0.003846096 -0.007362577 NSERCH= 31 ENERGY= -78.3345646 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0213119 0.0019368 -0.0248629 2 C 6.0 0.0151135 0.0064615 0.0251854 3 H 1.0 -0.0106230 -0.0033361 -0.0033724 4 H 1.0 -0.0035896 -0.0043945 -0.0123150 5 H 1.0 0.0158389 0.0031784 0.0227275 6 H 1.0 0.0045722 -0.0038461 -0.0073626 MAXIMUM GRADIENT = 0.0251854 RMS GRADIENT = 0.0132648 NSERCH: 31 E= -78.3345646215 GRAD. MAX= 0.0251854 R.M.S.= 0.0132648 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0037643242 PREDICTED ENERGY CHANGE WAS -0.0024972694 RATIO= -1.507 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.570581 TRIM/QA LAMBDA FOR NON-TS MODES = -0.17785922 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0474865043 0.3697978157 -0.1259723170 C 6.0 -1.2984572098 0.0789648219 -0.0063579038 H 1.0 -1.7628960842 -0.7690768754 0.5608823229 H 1.0 -2.0381291317 0.4613347622 -0.7177489412 H 1.0 0.7394589870 0.3288391996 0.7229490305 H 1.0 0.1295169345 -0.7311477240 -0.4738451914 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3821924 * 2.2463949 * 2.1698781 * 1.0959795 * 2 C 1.3821924 * 0.0000000 1.1209994 * 1.0951705 * 2.1788594 * 3 H 2.2463949 * 1.1209994 * 0.0000000 1.7957071 * 2.7374196 * 4 H 2.1698781 * 1.0951705 * 1.7957071 * 0.0000000 3.1317984 5 H 1.0959795 * 2.1788594 * 2.7374196 * 3.1317984 0.0000000 6 H 1.1575084 * 1.7070257 * 2.1571571 * 2.4859994 * 1.7111160 * 6 H 1 C 1.1575084 * 2 C 1.7070257 * 3 H 2.1571571 * 4 H 2.4859994 * 5 H 1.7111160 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 841.6 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 855.9 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262737 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 841.6 ( 14.0 MIN) TOTAL WALL CLOCK TIME= 856.0 SECONDS, CPU UTILIZATION IS 98.32% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3705427578 -78.3705427578 0.017583649 0.011743021 2 1 -78.3717209115 -0.0011781538 0.006884466 0.002650715 3 2 -78.3717526965 -0.0000317849 0.002576122 0.002365945 4 3 -78.3717727579 -0.0000200614 0.000423968 0.000360603 5 4 -78.3717736992 -0.0000009413 0.000227594 0.000099488 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3720088327 -0.0002351335 0.000900265 0.000636849 7 6 -78.3720098678 -0.0000010351 0.000121556 0.000071971 8 7 -78.3720098811 -0.0000000133 0.000067641 0.000068100 9 8 -78.3720099031 -0.0000000220 0.000013373 0.000011137 10 9 -78.3720099040 -0.0000000009 0.000002251 0.000001086 11 10 -78.3720099040 0.0000000000 0.000000759 0.000000603 12 11 -78.3720099040 -0.0000000000 0.000000294 0.000000102 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.9 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3720099040 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3534777878 TOTAL ELECTRON NUMBER = 16.0000124786 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.91 TOTAL CPU TIME = 847.5 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 862.3 SECONDS, CPU UTILIZATION IS 98.28% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28821 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.670016 EV SYMMETRY OF STATE = A S-SQUARED = 1.5261 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.274133 8 -> 8 18 0.959460 9 -> 9 STATE # 2 ENERGY = 0.798738 EV SYMMETRY OF STATE = A S-SQUARED = 0.1394 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.144634 6 -> 8 7 -0.164325 7 -> 8 8 0.314290 8 -> 8 9 0.911094 9 -> 8 54 -0.071528 9 -> 13 90 0.085634 9 -> 17 STATE # 3 ENERGY = 0.826907 EV SYMMETRY OF STATE = A S-SQUARED = 0.4181 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.073140 7 -> 8 8 -0.906738 8 -> 8 9 0.302242 9 -> 8 18 0.271578 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3720099040 0.000 (REFERENCE STATE) 1 A -78.3473872581 0.670 1.5261 2 A -78.3426568390 0.799 0.1394 3 A -78.3416216312 0.827 0.4181 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3473872581 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 847.6 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 862.4 SECONDS, CPU UTILIZATION IS 98.28% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.65 TOTAL CPU TIME = 852.3 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 867.1 SECONDS, CPU UTILIZATION IS 98.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 852.3 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 867.1 SECONDS, CPU UTILIZATION IS 98.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869331 WORDS. STEP CPU TIME = 5.30 TOTAL CPU TIME = 857.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 872.4 SECONDS, CPU UTILIZATION IS 98.30% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 857.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 872.5 SECONDS, CPU UTILIZATION IS 98.30% BEGINNING GEOMETRY SEARCH POINT NSERCH= 32 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0474865043 0.3697978157 -0.1259723170 C 6.0 -1.2984572098 0.0789648219 -0.0063579038 H 1.0 -1.7628960842 -0.7690768754 0.5608823229 H 1.0 -2.0381291317 0.4613347622 -0.7177489412 H 1.0 0.7394589870 0.3288391996 0.7229490305 H 1.0 0.1295169345 -0.7311477240 -0.4738451914 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3821924 * 2.2463949 * 2.1698781 * 1.0959795 * 2 C 1.3821924 * 0.0000000 1.1209994 * 1.0951705 * 2.1788594 * 3 H 2.2463949 * 1.1209994 * 0.0000000 1.7957071 * 2.7374196 * 4 H 2.1698781 * 1.0951705 * 1.7957071 * 0.0000000 3.1317984 5 H 1.0959795 * 2.1788594 * 2.7374196 * 3.1317984 0.0000000 6 H 1.1575084 * 1.7070257 * 2.1571571 * 2.4859994 * 1.7111160 * 6 H 1 C 1.1575084 * 2 C 1.7070257 * 3 H 2.1571571 * 4 H 2.4859994 * 5 H 1.7111160 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 857.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 872.5 SECONDS, CPU UTILIZATION IS 98.30% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262737 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 857.6 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 872.5 SECONDS, CPU UTILIZATION IS 98.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28821 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.670016 EV SYMMETRY OF STATE = A S-SQUARED = 1.5261 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.274133 8 -> 8 18 0.959460 9 -> 9 STATE # 2 ENERGY = 0.798738 EV SYMMETRY OF STATE = A S-SQUARED = 0.1394 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.144634 6 -> 8 7 -0.164325 7 -> 8 8 0.314290 8 -> 8 9 0.911094 9 -> 8 54 -0.071528 9 -> 13 90 0.085634 9 -> 17 STATE # 3 ENERGY = 0.826907 EV SYMMETRY OF STATE = A S-SQUARED = 0.4181 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.073140 7 -> 8 8 -0.906738 8 -> 8 9 0.302242 9 -> 8 18 0.271578 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3720099040 0.000 (REFERENCE STATE) 1 A -78.3473872581 0.670 1.5261 2 A -78.3426568390 0.799 0.1394 3 A -78.3416216312 0.827 0.4181 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3416216312 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 857.7 ( 14.3 MIN) TOTAL WALL CLOCK TIME= 872.6 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.63 TOTAL CPU TIME = 862.3 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 877.2 SECONDS, CPU UTILIZATION IS 98.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 862.4 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 877.2 SECONDS, CPU UTILIZATION IS 98.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869331 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 867.7 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 882.5 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 867.7 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 882.6 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0057656270 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034612078 0.087833250 -0.012212545 2 C 0.104787040 -0.019133524 -0.011530135 3 H -0.022810846 -0.015823825 0.007045731 4 H -0.009768130 -0.001642818 -0.005249388 5 H 0.001503605 -0.026280336 0.003300427 6 H -0.039099591 -0.024952747 0.018645909 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.035238785 0.082885398 -0.012539818 2 C 0.088966829 -0.014569185 -0.020512797 3 H -0.014593677 -0.025948047 -0.009375355 4 H -0.012070090 0.009728539 0.006498827 5 H 0.011104979 -0.017728309 -0.005753331 6 H -0.038169256 -0.034368395 0.041682475 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000626708 -0.004947852 -0.000327273 2 C -0.015820211 0.004564339 -0.008982662 3 H 0.008217169 -0.010124222 -0.016421087 4 H -0.002301960 0.011371357 0.011748215 5 H 0.009601374 0.008552027 -0.009053759 6 H 0.000930335 -0.009415648 0.023036566 ESTIMATED Y E_X E_Y E_Z 1 C 0.221165238 -0.464745292 -0.001179457 2 C -0.585063071 0.058341688 0.171662127 3 H 0.051118086 0.141158244 0.037793622 4 H 0.092930375 -0.072331446 -0.048638229 5 H -0.001771105 0.123462034 0.076514038 6 H 0.221620478 0.214114773 -0.236152101 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.239591077 -0.503464406 -0.001277720 2 C -0.633806165 0.063202282 0.185963736 3 H 0.055376864 0.152918496 0.040942305 4 H 0.100672641 -0.078357563 -0.052690403 5 H -0.001918660 0.133747970 0.082888617 6 H 0.240084244 0.231953219 -0.255826534 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 -0.034925431 0.085359324 -0.012376182 2 C 0.096876935 -0.016851355 -0.016021466 3 H -0.018702261 -0.020885936 -0.001164812 4 H -0.010919110 0.004042860 0.000624719 5 H 0.006304292 -0.022004322 -0.001226452 6 H -0.038634423 -0.029660571 0.030164192 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000163378 -0.001289865 -0.000085317 2 C -0.004124202 0.001189887 -0.002341708 3 H 0.002142150 -0.002639304 -0.004280846 4 H -0.000600103 0.002964422 0.003062666 5 H 0.002503001 0.002229445 -0.002360243 6 H 0.000242531 -0.002454584 0.006005449 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000592753 0.007889518 -0.012715143 2 C -0.004987436 -0.005342591 0.007703681 3 H -0.006710572 -0.002615035 -0.002474535 4 H 0.003082987 -0.002522427 -0.001934708 5 H 0.010360525 0.001849684 0.007064208 6 H -0.002338258 0.000740850 0.002356497 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 0.000429375 0.006599653 -0.012800460 2 C -0.009111638 -0.004152704 0.005361973 3 H -0.004568421 -0.005254339 -0.006755381 4 H 0.002482884 0.000441995 0.001127957 5 H 0.012863527 0.004079129 0.004703966 6 H -0.002095727 -0.001713734 0.008361946 NSERCH= 32 ENERGY= -78.3416216 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004294 0.0065997 -0.0128005 2 C 6.0 -0.0091116 -0.0041527 0.0053620 3 H 1.0 -0.0045684 -0.0052543 -0.0067554 4 H 1.0 0.0024829 0.0004420 0.0011280 5 H 1.0 0.0128635 0.0040791 0.0047040 6 H 1.0 -0.0020957 -0.0017137 0.0083619 MAXIMUM GRADIENT = 0.0128635 RMS GRADIENT = 0.0063239 NSERCH: 32 E= -78.3416216312 GRAD. MAX= 0.0128635 R.M.S.= 0.0063239 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0070570097 PREDICTED ENERGY CHANGE WAS -0.0031683224 RATIO= 2.227 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.823957 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16775441 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0471539326 0.3574130028 -0.1065535652 C 6.0 -1.2796716808 0.0869354091 -0.0165191885 H 1.0 -1.7479957350 -0.7593944764 0.5758957695 H 1.0 -2.0538389417 0.4604284704 -0.7247351824 H 1.0 0.7158899872 0.3244043946 0.7230463572 H 1.0 0.1354424377 -0.7310748006 -0.4912271906 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3571037 * 2.2216117 * 2.1924716 * 1.0660833 * 2 C 1.3571037 * 0.0000000 1.1342650 * 1.1137333 * 2.1414049 * 3 H 2.2216117 * 1.1342650 * 0.0000000 1.8091846 * 2.6957385 * 4 H 2.1924716 * 1.1137333 * 1.8091846 * 0.0000000 3.1282539 5 H 1.0660833 * 2.1414049 * 2.6957385 * 3.1282539 0.0000000 6 H 1.1578317 * 1.7020683 * 2.1649233 * 2.5034294 * 1.7103847 * 6 H 1 C 1.1578317 * 2 C 1.7020683 * 3 H 2.1649233 * 4 H 2.5034294 * 5 H 1.7103847 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 867.7 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 882.6 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262736 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 867.8 ( 14.5 MIN) TOTAL WALL CLOCK TIME= 882.6 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3693459827 -78.3693459827 0.022979924 0.008520975 2 1 -78.3700337800 -0.0006877973 0.007662060 0.004520410 3 2 -78.3701078680 -0.0000740879 0.002852722 0.002371562 4 3 -78.3701453460 -0.0000374781 0.000476643 0.000394726 5 4 -78.3701459007 -0.0000005547 0.000134796 0.000090885 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3702528862 -0.0001069855 0.000908861 0.000652557 7 6 -78.3702538094 -0.0000009231 0.000087955 0.000059887 8 7 -78.3702538241 -0.0000000147 0.000049203 0.000042182 9 8 -78.3702538318 -0.0000000077 0.000013279 0.000012042 10 9 -78.3702538330 -0.0000000012 0.000002300 0.000001307 11 10 -78.3702538330 0.0000000000 0.000000480 0.000000486 12 11 -78.3702538330 -0.0000000000 0.000000184 0.000000121 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3702538330 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3598137645 TOTAL ELECTRON NUMBER = 16.0000489786 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.86 TOTAL CPU TIME = 873.6 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 888.5 SECONDS, CPU UTILIZATION IS 98.32% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28835 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.655149 EV SYMMETRY OF STATE = A S-SQUARED = 1.2509 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.172674 8 -> 8 9 0.275311 9 -> 8 18 0.941453 9 -> 9 STATE # 2 ENERGY = 0.741432 EV SYMMETRY OF STATE = A S-SQUARED = 0.6468 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.050024 5 -> 8 6 -0.085487 6 -> 8 7 0.122694 7 -> 8 8 -0.688819 8 -> 8 9 0.692427 9 -> 8 18 -0.091071 9 -> 9 54 0.053867 9 -> 13 90 -0.062800 9 -> 17 STATE # 3 ENERGY = 0.852869 EV SYMMETRY OF STATE = A S-SQUARED = 0.1799 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.104876 6 -> 8 7 0.091865 7 -> 8 8 0.701105 8 -> 8 9 0.611529 9 -> 8 18 -0.319482 9 -> 9 90 -0.057854 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3702538330 0.000 (REFERENCE STATE) 1 A -78.3461775427 0.655 1.2509 2 A -78.3430066906 0.741 0.6468 3 A -78.3389114699 0.853 0.1799 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3461775427 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 873.7 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 888.6 SECONDS, CPU UTILIZATION IS 98.32% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.63 TOTAL CPU TIME = 878.3 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 893.2 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 878.3 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 893.2 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869635 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 883.6 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 898.5 SECONDS, CPU UTILIZATION IS 98.34% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 883.7 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 898.6 SECONDS, CPU UTILIZATION IS 98.34% BEGINNING GEOMETRY SEARCH POINT NSERCH= 33 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0471539326 0.3574130028 -0.1065535652 C 6.0 -1.2796716808 0.0869354091 -0.0165191885 H 1.0 -1.7479957350 -0.7593944764 0.5758957695 H 1.0 -2.0538389417 0.4604284704 -0.7247351824 H 1.0 0.7158899872 0.3244043946 0.7230463572 H 1.0 0.1354424377 -0.7310748006 -0.4912271906 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3571037 * 2.2216117 * 2.1924716 * 1.0660833 * 2 C 1.3571037 * 0.0000000 1.1342650 * 1.1137333 * 2.1414049 * 3 H 2.2216117 * 1.1342650 * 0.0000000 1.8091846 * 2.6957385 * 4 H 2.1924716 * 1.1137333 * 1.8091846 * 0.0000000 3.1282539 5 H 1.0660833 * 2.1414049 * 2.6957385 * 3.1282539 0.0000000 6 H 1.1578317 * 1.7020683 * 2.1649233 * 2.5034294 * 1.7103847 * 6 H 1 C 1.1578317 * 2 C 1.7020683 * 3 H 2.1649233 * 4 H 2.5034294 * 5 H 1.7103847 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 883.7 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 898.6 SECONDS, CPU UTILIZATION IS 98.34% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262736 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 883.7 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 898.6 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28835 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.655149 EV SYMMETRY OF STATE = A S-SQUARED = 1.2509 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.172674 8 -> 8 9 0.275311 9 -> 8 18 0.941453 9 -> 9 STATE # 2 ENERGY = 0.741432 EV SYMMETRY OF STATE = A S-SQUARED = 0.6468 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.050024 5 -> 8 6 -0.085487 6 -> 8 7 0.122694 7 -> 8 8 -0.688819 8 -> 8 9 0.692427 9 -> 8 18 -0.091071 9 -> 9 54 0.053867 9 -> 13 90 -0.062800 9 -> 17 STATE # 3 ENERGY = 0.852869 EV SYMMETRY OF STATE = A S-SQUARED = 0.1799 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.104876 6 -> 8 7 0.091865 7 -> 8 8 0.701105 8 -> 8 9 0.611529 9 -> 8 18 -0.319482 9 -> 9 90 -0.057854 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3702538330 0.000 (REFERENCE STATE) 1 A -78.3461775427 0.655 1.2509 2 A -78.3430066906 0.741 0.6468 3 A -78.3389114699 0.853 0.1799 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3389114699 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 883.8 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 898.7 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.08 TOTAL CPU TIME = 888.9 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 903.8 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 888.9 ( 14.8 MIN) TOTAL WALL CLOCK TIME= 903.8 SECONDS, CPU UTILIZATION IS 98.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869635 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 894.2 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 909.1 SECONDS, CPU UTILIZATION IS 98.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 894.3 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 909.2 SECONDS, CPU UTILIZATION IS 98.36% ENERGY GAP= 0.0072660728 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.041591433 0.071049679 0.012505516 2 C 0.128444898 -0.004989520 -0.019667871 3 H -0.019996203 -0.028178005 0.001702418 4 H -0.022733384 0.007735632 -0.004229943 5 H -0.005750733 -0.016740273 -0.018641776 6 H -0.038373145 -0.028877513 0.028331655 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.022103425 0.035560088 0.014649871 2 C 0.086917881 0.000815515 0.009797740 3 H -0.019709588 0.002026284 0.026768532 4 H -0.008617025 -0.016954134 -0.025098948 5 H -0.019619083 -0.021334516 0.000932409 6 H -0.016868759 -0.000113237 -0.027049604 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.019488009 -0.035489591 0.002144355 2 C -0.041527018 0.005805035 0.029465610 3 H 0.000286615 0.030204289 0.025066114 4 H 0.014116359 -0.024689765 -0.020869006 5 H -0.013868350 -0.004594244 0.019574185 6 H 0.021504386 0.028764276 -0.055381259 ESTIMATED Y E_X E_Y E_Z 1 C 0.115069446 -0.360516212 -0.006878681 2 C -0.635603614 0.119979619 -0.071686598 3 H 0.185053088 -0.110827456 -0.289480203 4 H 0.009719312 0.173965641 0.194706482 5 H 0.180925674 0.232922780 -0.127647334 6 H 0.144836095 -0.055524371 0.300986334 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.116041552 -0.363561851 -0.006936792 2 C -0.640973189 0.120993206 -0.072292206 3 H 0.186616415 -0.111763726 -0.291925730 4 H 0.009801420 0.175435301 0.196351361 5 H 0.182454133 0.234890510 -0.128725698 6 H 0.146059669 -0.055993440 0.303529065 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 -0.031847429 0.053304883 0.013577694 2 C 0.107681389 -0.002087003 -0.004935066 3 H -0.019852896 -0.013075860 0.014235475 4 H -0.015675205 -0.004609251 -0.014664446 5 H -0.012684908 -0.019037395 -0.008854683 6 H -0.027620952 -0.014495375 0.000641025 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.002584320 -0.004706302 0.000284365 2 C -0.005506930 0.000769810 0.003907457 3 H 0.000038008 0.004005414 0.003324037 4 H 0.001871981 -0.003274129 -0.002767455 5 H -0.001839093 -0.000609246 0.002595748 6 H 0.002851713 0.003814453 -0.007344152 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.006123603 -0.010439436 0.014220883 2 C 0.009165251 0.015169054 0.006458954 3 H 0.001050649 -0.005576422 -0.001649478 4 H -0.005284215 -0.001406860 -0.006622373 5 H -0.001571845 0.004008032 -0.010243540 6 H 0.002763764 -0.001754368 -0.002164446 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 -0.003539283 -0.015145739 0.014505247 2 C 0.003658321 0.015938864 0.010366411 3 H 0.001088657 -0.001571008 0.001674559 4 H -0.003412233 -0.004680989 -0.009389828 5 H -0.003410938 0.003398786 -0.007647792 6 H 0.005615477 0.002060085 -0.009508598 NSERCH= 33 ENERGY= -78.3389115 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0035393 -0.0151457 0.0145052 2 C 6.0 0.0036583 0.0159389 0.0103664 3 H 1.0 0.0010887 -0.0015710 0.0016746 4 H 1.0 -0.0034122 -0.0046810 -0.0093898 5 H 1.0 -0.0034109 0.0033988 -0.0076478 6 H 1.0 0.0056155 0.0020601 -0.0095086 MAXIMUM GRADIENT = 0.0159389 RMS GRADIENT = 0.0080390 NSERCH: 33 E= -78.3389114699 GRAD. MAX= 0.0159389 R.M.S.= 0.0080390 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0027101613 PREDICTED ENERGY CHANGE WAS -0.0021006887 RATIO= -1.290 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.389852 TRIM/QA LAMBDA FOR NON-TS MODES = -0.37134219 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0474161962 0.3650160903 -0.1182540951 C 6.0 -1.2786179832 0.0738550112 -0.0271383468 H 1.0 -1.7495696452 -0.7590732359 0.5760156760 H 1.0 -2.0540764105 0.4671710940 -0.7161720613 H 1.0 0.7173366599 0.3243415350 0.7293280807 H 1.0 0.1344911829 -0.7325984948 -0.4838722535 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3606776 * 2.2304137 * 2.1872843 * 1.0811306 * 2 C 1.3606776 * 0.0000000 1.1310878 * 1.1094146 * 2.1491440 * 3 H 2.2304137 * 1.1310878 * 0.0000000 1.8072489 * 2.6986884 * 4 H 2.1872843 * 1.1094146 * 1.8072489 * 0.0000000 3.1289937 5 H 1.0811306 * 2.1491440 * 2.6986884 * 3.1289937 0.0000000 6 H 1.1601795 * 1.6899262 * 2.1618854 * 2.5066389 * 1.7113404 * 6 H 1 C 1.1601795 * 2 C 1.6899262 * 3 H 2.1618854 * 4 H 2.5066389 * 5 H 1.7113404 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 894.3 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 909.2 SECONDS, CPU UTILIZATION IS 98.36% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262738 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 894.3 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 909.2 SECONDS, CPU UTILIZATION IS 98.36% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3677199504 -78.3677199504 0.011449485 0.004915751 2 1 -78.3679494817 -0.0002295313 0.003845245 0.002223964 3 2 -78.3679655251 -0.0000160434 0.001545392 0.001536764 4 3 -78.3679789795 -0.0000134544 0.000155982 0.000116008 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3680995234 -0.0001205440 0.000977892 0.000611364 6 5 -78.3681005004 -0.0000009770 0.000107235 0.000070113 7 6 -78.3681005161 -0.0000000157 0.000058212 0.000049084 8 7 -78.3681005283 -0.0000000122 0.000015204 0.000012793 9 8 -78.3681005296 -0.0000000013 0.000002317 0.000001229 10 9 -78.3681005296 0.0000000000 0.000001136 0.000000598 11 10 -78.3681005296 -0.0000000000 0.000000374 0.000000123 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3681005296 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3569809939 TOTAL ELECTRON NUMBER = 16.0000259420 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.80 TOTAL CPU TIME = 900.1 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 915.7 SECONDS, CPU UTILIZATION IS 98.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28836 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.650429 EV SYMMETRY OF STATE = A S-SQUARED = 0.7848 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.092592 6 -> 8 7 -0.103326 7 -> 8 8 -0.108440 8 -> 8 9 0.617328 9 -> 8 18 -0.759112 9 -> 9 90 -0.055144 9 -> 17 STATE # 2 ENERGY = 0.678041 EV SYMMETRY OF STATE = A S-SQUARED = 0.8654 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.096625 6 -> 8 7 -0.125158 7 -> 8 8 0.327616 8 -> 8 9 0.718102 9 -> 8 18 0.580228 9 -> 9 54 0.055021 9 -> 13 90 -0.067386 9 -> 17 STATE # 3 ENERGY = 0.817394 EV SYMMETRY OF STATE = A S-SQUARED = 0.4276 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.936377 8 -> 8 9 0.179926 9 -> 8 18 0.289612 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3681005296 0.000 (REFERENCE STATE) 1 A -78.3441976907 0.650 0.7848 2 A -78.3431829644 0.678 0.8654 3 A -78.3380618521 0.817 0.4276 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3441976907 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 900.2 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 915.8 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.09 TOTAL CPU TIME = 905.2 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 921.0 SECONDS, CPU UTILIZATION IS 98.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 905.2 ( 15.1 MIN) TOTAL WALL CLOCK TIME= 921.0 SECONDS, CPU UTILIZATION IS 98.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869123 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 910.6 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 926.4 SECONDS, CPU UTILIZATION IS 98.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 910.6 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 926.4 SECONDS, CPU UTILIZATION IS 98.29% BEGINNING GEOMETRY SEARCH POINT NSERCH= 34 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0474161962 0.3650160903 -0.1182540951 C 6.0 -1.2786179832 0.0738550112 -0.0271383468 H 1.0 -1.7495696452 -0.7590732359 0.5760156760 H 1.0 -2.0540764105 0.4671710940 -0.7161720613 H 1.0 0.7173366599 0.3243415350 0.7293280807 H 1.0 0.1344911829 -0.7325984948 -0.4838722535 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3606776 * 2.2304137 * 2.1872843 * 1.0811306 * 2 C 1.3606776 * 0.0000000 1.1310878 * 1.1094146 * 2.1491440 * 3 H 2.2304137 * 1.1310878 * 0.0000000 1.8072489 * 2.6986884 * 4 H 2.1872843 * 1.1094146 * 1.8072489 * 0.0000000 3.1289937 5 H 1.0811306 * 2.1491440 * 2.6986884 * 3.1289937 0.0000000 6 H 1.1601795 * 1.6899262 * 2.1618854 * 2.5066389 * 1.7113404 * 6 H 1 C 1.1601795 * 2 C 1.6899262 * 3 H 2.1618854 * 4 H 2.5066389 * 5 H 1.7113404 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 910.6 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 926.4 SECONDS, CPU UTILIZATION IS 98.29% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262738 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 910.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 926.5 SECONDS, CPU UTILIZATION IS 98.29% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28836 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.650429 EV SYMMETRY OF STATE = A S-SQUARED = 0.7848 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.092592 6 -> 8 7 -0.103326 7 -> 8 8 -0.108440 8 -> 8 9 0.617328 9 -> 8 18 -0.759112 9 -> 9 90 -0.055144 9 -> 17 STATE # 2 ENERGY = 0.678041 EV SYMMETRY OF STATE = A S-SQUARED = 0.8654 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.096625 6 -> 8 7 -0.125158 7 -> 8 8 0.327616 8 -> 8 9 0.718102 9 -> 8 18 0.580228 9 -> 9 54 0.055021 9 -> 13 90 -0.067386 9 -> 17 STATE # 3 ENERGY = 0.817394 EV SYMMETRY OF STATE = A S-SQUARED = 0.4276 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.936377 8 -> 8 9 0.179926 9 -> 8 18 0.289612 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3681005296 0.000 (REFERENCE STATE) 1 A -78.3441976907 0.650 0.7848 2 A -78.3431829644 0.678 0.8654 3 A -78.3380618521 0.817 0.4276 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3380618521 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 910.7 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 926.5 SECONDS, CPU UTILIZATION IS 98.29% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.66 TOTAL CPU TIME = 915.4 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 931.2 SECONDS, CPU UTILIZATION IS 98.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 915.4 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 931.2 SECONDS, CPU UTILIZATION IS 98.30% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869123 WORDS. STEP CPU TIME = 5.40 TOTAL CPU TIME = 920.8 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 936.6 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 920.9 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 936.7 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0061358386 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.033931572 0.037000505 0.006816850 2 C 0.082311050 0.009891025 -0.023075161 3 H -0.011284529 -0.032813091 -0.009888515 4 H -0.021113547 0.014460713 0.006049248 5 H 0.007778041 -0.001115500 -0.016876881 6 H -0.023759442 -0.027423652 0.036974459 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.043417063 0.086221221 -0.001867971 2 C 0.129091688 -0.020700171 -0.006767284 3 H -0.023483233 -0.009538380 0.016448420 4 H -0.012957042 -0.004763451 -0.014304732 5 H -0.008451243 -0.030102113 0.001563266 6 H -0.040783107 -0.021117105 0.004928301 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.009485490 0.049220715 -0.008684821 2 C 0.046780637 -0.030591196 0.016307877 3 H -0.012198704 0.023274711 0.026336936 4 H 0.008156505 -0.019224164 -0.020353980 5 H -0.016229284 -0.028986613 0.018440146 6 H -0.017023665 0.006306547 -0.032046158 ESTIMATED Y E_X E_Y E_Z 1 C -0.177723269 0.338126873 -0.017682071 2 C 0.416144659 -0.061157420 -0.245158978 3 H -0.020195488 -0.247724187 -0.186644809 4 H -0.121675546 0.194501922 0.159832487 5 H 0.101274094 0.016962685 -0.155187314 6 H -0.197824450 -0.240709873 0.444840686 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.188637877 0.358892428 -0.018767989 2 C 0.441701560 -0.064913311 -0.260215049 3 H -0.021435764 -0.262937796 -0.198107320 4 H -0.129148067 0.206446966 0.169648359 5 H 0.107493691 0.018004422 -0.164717910 6 H -0.209973542 -0.255492709 0.472159910 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 -0.038674317 0.061610863 0.002474440 2 C 0.105701369 -0.005404573 -0.014921223 3 H -0.017383881 -0.021175736 0.003279953 4 H -0.017035294 0.004848631 -0.004127742 5 H -0.000336601 -0.015608806 -0.007656808 6 H -0.032271275 -0.024270378 0.020951380 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001109203 0.005755712 -0.001015575 2 C 0.005470377 -0.003577236 0.001906991 3 H -0.001426477 0.002721670 0.003079756 4 H 0.000953795 -0.002248012 -0.002380129 5 H -0.001897800 -0.003389601 0.002156331 6 H -0.001990693 0.000737467 -0.003747375 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.010726142 -0.014047883 0.010838744 2 C 0.022537341 0.023923986 0.002430690 3 H -0.006186506 -0.008544388 0.006448774 4 H -0.008468541 -0.004383767 -0.008427888 5 H -0.000657568 0.003284888 -0.002527862 6 H 0.003501416 -0.000232835 -0.008762458 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 -0.011835344 -0.008292171 0.009823169 2 C 0.028007718 0.020346750 0.004337681 3 H -0.007612984 -0.005822719 0.009528530 4 H -0.007514746 -0.006631778 -0.010808017 5 H -0.002555368 -0.000104713 -0.000371530 6 H 0.001510724 0.000504632 -0.012509833 NSERCH= 34 ENERGY= -78.3380619 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0118353 -0.0082922 0.0098232 2 C 6.0 0.0280077 0.0203467 0.0043377 3 H 1.0 -0.0076130 -0.0058227 0.0095285 4 H 1.0 -0.0075147 -0.0066318 -0.0108080 5 H 1.0 -0.0025554 -0.0001047 -0.0003715 6 H 1.0 0.0015107 0.0005046 -0.0125098 MAXIMUM GRADIENT = 0.0280077 RMS GRADIENT = 0.0107708 NSERCH: 34 E= -78.3380618521 GRAD. MAX= 0.0280077 R.M.S.= 0.0107708 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0008496178 PREDICTED ENERGY CHANGE WAS -0.0012628675 RATIO= -0.673 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.371265 TRIM/QA LAMBDA FOR NON-TS MODES = -0.50406449 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0523370263 0.3661302579 -0.1243735232 C 6.0 -1.2943557854 0.0621735495 -0.0341190105 H 1.0 -1.7465303350 -0.7577287722 0.5741899758 H 1.0 -2.0484004774 0.4725418460 -0.7097148905 H 1.0 0.7201034281 0.3247535905 0.7296121124 H 1.0 0.1338261435 -0.7291584717 -0.4756876640 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835162 * 2.2331533 * 2.1833566 * 1.0848573 * 2 C 1.3835162 * 0.0000000 1.1165758 * 1.0924355 * 2.1703178 * 3 H 2.2331533 * 1.1165758 * 0.0000000 1.8036361 * 2.6981857 * 4 H 2.1833566 * 1.0924355 * 1.8036361 * 0.0000000 3.1237986 5 H 1.0848573 * 2.1703178 * 2.6981857 * 3.1237986 0.0000000 6 H 1.1531346 * 1.6914174 * 2.1537873 * 2.5021921 * 1.7050511 * 6 H 1 C 1.1531346 * 2 C 1.6914174 * 3 H 2.1537873 * 4 H 2.5021921 * 5 H 1.7050511 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 920.9 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 936.7 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262741 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 920.9 ( 15.3 MIN) TOTAL WALL CLOCK TIME= 936.7 SECONDS, CPU UTILIZATION IS 98.31% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3711019844 -78.3711019844 0.010783445 0.005887095 2 1 -78.3714844700 -0.0003824856 0.003231429 0.002154028 3 2 -78.3714968072 -0.0000123372 0.001788348 0.001667216 4 3 -78.3715120402 -0.0000152330 0.000227415 0.000167183 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3717371222 -0.0002250820 0.000901998 0.000649687 6 5 -78.3717381787 -0.0000010565 0.000077248 0.000057334 7 6 -78.3717381958 -0.0000000172 0.000045220 0.000036544 8 7 -78.3717382002 -0.0000000043 0.000014768 0.000013940 9 8 -78.3717382016 -0.0000000014 0.000001667 0.000000991 10 9 -78.3717382016 -0.0000000000 0.000001076 0.000000445 11 10 -78.3717382016 0.0000000000 0.000000248 0.000000134 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3717382016 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3573663694 TOTAL ELECTRON NUMBER = 16.0000148709 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.90 TOTAL CPU TIME = 926.8 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 942.6 SECONDS, CPU UTILIZATION IS 98.32% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28828 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.669498 EV SYMMETRY OF STATE = A S-SQUARED = 1.5318 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.276225 8 -> 8 18 0.959722 9 -> 9 STATE # 2 ENERGY = 0.756956 EV SYMMETRY OF STATE = A S-SQUARED = 0.0759 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062820 5 -> 8 6 0.133858 6 -> 8 7 0.181512 7 -> 8 9 -0.960914 9 -> 8 54 -0.074029 9 -> 13 90 -0.091048 9 -> 17 STATE # 3 ENERGY = 0.826501 EV SYMMETRY OF STATE = A S-SQUARED = 0.4740 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.958497 8 -> 8 18 0.274792 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3717382016 0.000 (REFERENCE STATE) 1 A -78.3471346097 0.669 1.5318 2 A -78.3439205811 0.757 0.0759 3 A -78.3413648627 0.827 0.4740 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3471346097 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 926.9 ( 15.4 MIN) TOTAL WALL CLOCK TIME= 942.7 SECONDS, CPU UTILIZATION IS 98.32% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.24 TOTAL CPU TIME = 931.1 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 946.9 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 931.1 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 946.9 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868451 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 936.4 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 952.3 SECONDS, CPU UTILIZATION IS 98.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 936.5 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 952.4 SECONDS, CPU UTILIZATION IS 98.33% BEGINNING GEOMETRY SEARCH POINT NSERCH= 35 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0523370263 0.3661302579 -0.1243735232 C 6.0 -1.2943557854 0.0621735495 -0.0341190105 H 1.0 -1.7465303350 -0.7577287722 0.5741899758 H 1.0 -2.0484004774 0.4725418460 -0.7097148905 H 1.0 0.7201034281 0.3247535905 0.7296121124 H 1.0 0.1338261435 -0.7291584717 -0.4756876640 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835162 * 2.2331533 * 2.1833566 * 1.0848573 * 2 C 1.3835162 * 0.0000000 1.1165758 * 1.0924355 * 2.1703178 * 3 H 2.2331533 * 1.1165758 * 0.0000000 1.8036361 * 2.6981857 * 4 H 2.1833566 * 1.0924355 * 1.8036361 * 0.0000000 3.1237986 5 H 1.0848573 * 2.1703178 * 2.6981857 * 3.1237986 0.0000000 6 H 1.1531346 * 1.6914174 * 2.1537873 * 2.5021921 * 1.7050511 * 6 H 1 C 1.1531346 * 2 C 1.6914174 * 3 H 2.1537873 * 4 H 2.5021921 * 5 H 1.7050511 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 936.5 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 952.4 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262741 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 936.5 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 952.4 SECONDS, CPU UTILIZATION IS 98.33% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28828 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.669498 EV SYMMETRY OF STATE = A S-SQUARED = 1.5318 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.276225 8 -> 8 18 0.959722 9 -> 9 STATE # 2 ENERGY = 0.756956 EV SYMMETRY OF STATE = A S-SQUARED = 0.0759 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062820 5 -> 8 6 0.133858 6 -> 8 7 0.181512 7 -> 8 9 -0.960914 9 -> 8 54 -0.074029 9 -> 13 90 -0.091048 9 -> 17 STATE # 3 ENERGY = 0.826501 EV SYMMETRY OF STATE = A S-SQUARED = 0.4740 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.958497 8 -> 8 18 0.274792 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3717382016 0.000 (REFERENCE STATE) 1 A -78.3471346097 0.669 1.5318 2 A -78.3439205811 0.757 0.0759 3 A -78.3413648627 0.827 0.4740 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3413648627 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 936.6 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 952.5 SECONDS, CPU UTILIZATION IS 98.33% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 941.3 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 957.2 SECONDS, CPU UTILIZATION IS 98.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 941.3 ( 15.7 MIN) TOTAL WALL CLOCK TIME= 957.2 SECONDS, CPU UTILIZATION IS 98.34% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868451 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 946.6 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 962.5 SECONDS, CPU UTILIZATION IS 98.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 946.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 962.6 SECONDS, CPU UTILIZATION IS 98.35% ENERGY GAP= 0.0057697470 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.028719903 0.085162665 -0.006047009 2 C 0.102761161 -0.020717869 -0.014694622 3 H -0.020167760 -0.014496312 0.007382072 4 H -0.009563385 -0.000514153 -0.003208515 5 H -0.002893771 -0.025813013 -0.002963086 6 H -0.041416342 -0.023621317 0.019531161 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.029098922 0.092843272 -0.007993493 2 C 0.101773997 -0.026583179 -0.012929222 3 H -0.018460713 -0.010983218 0.007183091 4 H -0.007018739 -0.001562857 -0.003845326 5 H -0.002948644 -0.028675980 -0.000983894 6 H -0.044246979 -0.025038038 0.018568844 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000379018 0.007680606 -0.001946484 2 C -0.000987164 -0.005865310 0.001765401 3 H 0.001707047 0.003513095 -0.000198980 4 H 0.002544646 -0.001048703 -0.000636811 5 H -0.000054873 -0.002862967 0.001979193 6 H -0.002830636 -0.001416721 -0.000962318 ESTIMATED Y E_X E_Y E_Z 1 C 0.120618195 -0.207626892 0.006573606 2 C -0.265206263 0.022348757 0.186991741 3 H 0.005910032 0.193712853 0.152120556 4 H 0.092850354 -0.152760584 -0.128725782 5 H -0.083900315 -0.032468339 0.124057652 6 H 0.129727998 0.176794205 -0.341017774 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.177727764 -0.305932811 0.009686037 2 C -0.390774513 0.032930311 0.275527453 3 H 0.008708278 0.285430837 0.224145673 4 H 0.136812575 -0.225088737 -0.189674082 5 H -0.123624926 -0.047841251 0.182795715 6 H 0.191150821 0.260501651 -0.502480796 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 -0.028909413 0.089002968 -0.007020251 2 C 0.102267579 -0.023650524 -0.013811922 3 H -0.019314236 -0.012739765 0.007282581 4 H -0.008291062 -0.001038505 -0.003526921 5 H -0.002921208 -0.027244497 -0.001973490 6 H -0.042831661 -0.024329677 0.019050002 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000359812 0.007291390 -0.001847846 2 C -0.000937140 -0.005568084 0.001675938 3 H 0.001620542 0.003335068 -0.000188897 4 H 0.002415695 -0.000995560 -0.000604540 5 H -0.000052092 -0.002717886 0.001878897 6 H -0.002687193 -0.001344928 -0.000913552 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.008603901 0.014270693 0.004986503 2 C 0.067925428 0.012911752 0.004349458 3 H -0.028086245 -0.003458341 0.031312081 4 H -0.008714113 -0.018102521 -0.019303553 5 H -0.015242663 -0.015928639 0.005502475 6 H -0.007278506 0.010307055 -0.026846965 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 -0.008963713 0.021562083 0.003138657 2 C 0.066988289 0.007343668 0.006025396 3 H -0.026465704 -0.000123273 0.031123184 4 H -0.006298418 -0.019098081 -0.019908093 5 H -0.015294755 -0.018646525 0.007381372 6 H -0.009965699 0.008962127 -0.027760517 NSERCH= 35 ENERGY= -78.3413649 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0089637 0.0215621 0.0031387 2 C 6.0 0.0669883 0.0073437 0.0060254 3 H 1.0 -0.0264657 -0.0001233 0.0311232 4 H 1.0 -0.0062984 -0.0190981 -0.0199081 5 H 1.0 -0.0152948 -0.0186465 0.0073814 6 H 1.0 -0.0099657 0.0089621 -0.0277605 MAXIMUM GRADIENT = 0.0669883 RMS GRADIENT = 0.0225943 NSERCH: 35 E= -78.3413648627 GRAD. MAX= 0.0669883 R.M.S.= 0.0225943 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0033030106 PREDICTED ENERGY CHANGE WAS -0.0017087633 RATIO= 1.933 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 49.440612 TRIM/QA LAMBDA FOR NON-TS MODES = -1.85665214 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0558704972 0.3601579853 -0.1250312766 C 6.0 -1.3130993482 0.0600371915 -0.0370164387 H 1.0 -1.7395643666 -0.7577067551 0.5664350212 H 1.0 -2.0459762232 0.4774010466 -0.7037515355 H 1.0 0.7238783296 0.3295941409 0.7270542922 H 1.0 0.1358711112 -0.7307716092 -0.4677830626 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4042427 * 2.2251592 * 2.1832138 * 1.0831521 * 2 C 1.4042427 * 0.0000000 1.1021485 * 1.0750985 * 2.1922005 * 3 H 2.2251592 * 1.1021485 * 0.0000000 1.7979859 * 2.6975121 * 4 H 2.1832138 * 1.0750985 * 1.7979859 * 0.0000000 3.1210810 5 H 1.0831521 * 2.1922005 * 2.6975121 * 3.1210810 0.0000000 6 H 1.1463011 * 1.7060052 * 2.1418662 * 2.5051587 * 1.7022821 * 6 H 1 C 1.1463011 * 2 C 1.7060052 * 3 H 2.1418662 * 4 H 2.5051587 * 5 H 1.7022821 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 946.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 962.6 SECONDS, CPU UTILIZATION IS 98.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 946.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 962.6 SECONDS, CPU UTILIZATION IS 98.35% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3756517559 -78.3756517559 0.009139201 0.005653181 2 1 -78.3759990856 -0.0003473297 0.002391163 0.001282648 3 2 -78.3760049193 -0.0000058338 0.001225512 0.001096088 4 3 -78.3760106253 -0.0000057059 0.000255446 0.000248807 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3763536779 -0.0003430526 0.000825260 0.000678375 6 5 -78.3763547007 -0.0000010228 0.000097190 0.000066659 7 6 -78.3763547180 -0.0000000173 0.000061191 0.000046746 8 7 -78.3763547264 -0.0000000084 0.000014139 0.000014972 9 8 -78.3763547273 -0.0000000009 0.000003380 0.000002413 10 9 -78.3763547274 -0.0000000000 0.000001138 0.000001101 11 10 -78.3763547274 0.0000000000 0.000000208 0.000000050 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3763547274 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3596473855 TOTAL ELECTRON NUMBER = 16.0000182088 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.75 TOTAL CPU TIME = 952.5 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 968.4 SECONDS, CPU UTILIZATION IS 98.36% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28835 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.673810 EV SYMMETRY OF STATE = A S-SQUARED = 1.4621 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.245476 8 -> 8 9 0.107832 9 -> 8 18 -0.961726 9 -> 9 STATE # 2 ENERGY = 0.819790 EV SYMMETRY OF STATE = A S-SQUARED = 0.5383 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.054655 6 -> 8 8 -0.923166 8 -> 8 9 -0.313485 9 -> 8 18 0.197690 9 -> 9 STATE # 3 ENERGY = 0.959180 EV SYMMETRY OF STATE = A S-SQUARED = 0.0854 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.059835 5 -> 8 6 0.119591 6 -> 8 7 0.191904 7 -> 8 8 0.289471 8 -> 8 9 -0.900265 9 -> 8 18 -0.181099 9 -> 9 54 -0.068712 9 -> 13 90 -0.087557 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3763547274 0.000 (REFERENCE STATE) 1 A -78.3515926606 0.674 1.4621 2 A -78.3462280148 0.820 0.5383 3 A -78.3411054916 0.959 0.0854 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3515926606 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 952.6 ( 15.9 MIN) TOTAL WALL CLOCK TIME= 968.5 SECONDS, CPU UTILIZATION IS 98.36% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.70 TOTAL CPU TIME = 957.3 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 973.2 SECONDS, CPU UTILIZATION IS 98.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 957.3 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 973.2 SECONDS, CPU UTILIZATION IS 98.37% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868787 WORDS. STEP CPU TIME = 5.38 TOTAL CPU TIME = 962.6 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 979.2 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 962.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 979.3 SECONDS, CPU UTILIZATION IS 98.31% BEGINNING GEOMETRY SEARCH POINT NSERCH= 36 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0558704972 0.3601579853 -0.1250312766 C 6.0 -1.3130993482 0.0600371915 -0.0370164387 H 1.0 -1.7395643666 -0.7577067551 0.5664350212 H 1.0 -2.0459762232 0.4774010466 -0.7037515355 H 1.0 0.7238783296 0.3295941409 0.7270542922 H 1.0 0.1358711112 -0.7307716092 -0.4677830626 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4042427 * 2.2251592 * 2.1832138 * 1.0831521 * 2 C 1.4042427 * 0.0000000 1.1021485 * 1.0750985 * 2.1922005 * 3 H 2.2251592 * 1.1021485 * 0.0000000 1.7979859 * 2.6975121 * 4 H 2.1832138 * 1.0750985 * 1.7979859 * 0.0000000 3.1210810 5 H 1.0831521 * 2.1922005 * 2.6975121 * 3.1210810 0.0000000 6 H 1.1463011 * 1.7060052 * 2.1418662 * 2.5051587 * 1.7022821 * 6 H 1 C 1.1463011 * 2 C 1.7060052 * 3 H 2.1418662 * 4 H 2.5051587 * 5 H 1.7022821 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 962.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 979.3 SECONDS, CPU UTILIZATION IS 98.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262739 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 962.7 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 979.3 SECONDS, CPU UTILIZATION IS 98.31% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28835 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.673810 EV SYMMETRY OF STATE = A S-SQUARED = 1.4621 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.245476 8 -> 8 9 0.107832 9 -> 8 18 -0.961726 9 -> 9 STATE # 2 ENERGY = 0.819790 EV SYMMETRY OF STATE = A S-SQUARED = 0.5383 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.054655 6 -> 8 8 -0.923166 8 -> 8 9 -0.313485 9 -> 8 18 0.197690 9 -> 9 STATE # 3 ENERGY = 0.959180 EV SYMMETRY OF STATE = A S-SQUARED = 0.0854 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.059835 5 -> 8 6 0.119591 6 -> 8 7 0.191904 7 -> 8 8 0.289471 8 -> 8 9 -0.900265 9 -> 8 18 -0.181099 9 -> 9 54 -0.068712 9 -> 13 90 -0.087557 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3763547274 0.000 (REFERENCE STATE) 1 A -78.3515926606 0.674 1.4621 2 A -78.3462280148 0.820 0.5383 3 A -78.3411054916 0.959 0.0854 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3411054916 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 962.8 ( 16.0 MIN) TOTAL WALL CLOCK TIME= 979.3 SECONDS, CPU UTILIZATION IS 98.31% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.13 TOTAL CPU TIME = 967.9 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 984.5 SECONDS, CPU UTILIZATION IS 98.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 967.9 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 984.5 SECONDS, CPU UTILIZATION IS 98.32% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868787 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 973.3 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 989.8 SECONDS, CPU UTILIZATION IS 98.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 973.3 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 989.9 SECONDS, CPU UTILIZATION IS 98.33% ENERGY GAP= 0.0104871690 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.011303534 0.084144419 -0.006089545 2 C 0.070293701 -0.025005311 -0.015101955 3 H -0.015379956 -0.007114017 0.005914950 4 H -0.000041725 -0.005704789 0.001648330 5 H -0.003581128 -0.026300951 -0.002464793 6 H -0.039987358 -0.020019350 0.016093012 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.016107484 -0.016993029 0.013243873 2 C -0.038532564 0.019228378 -0.027117878 3 H 0.008589569 -0.020792790 -0.020082858 4 H -0.001521264 0.009625596 0.021814628 5 H 0.015734078 0.017385416 -0.019280298 6 H -0.000377303 -0.008453571 0.031422533 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.027411018 -0.101137448 0.019333418 2 C -0.108826265 0.044233690 -0.012015923 3 H 0.023969525 -0.013678773 -0.025997809 4 H -0.001479539 0.015330385 0.020166298 5 H 0.019315206 0.043686368 -0.016815506 6 H 0.039610055 0.011565779 0.015329521 ESTIMATED Y E_X E_Y E_Z 1 C 0.099743966 0.006410180 -0.043367514 2 C -0.265444437 -0.128375401 0.214259187 3 H 0.048617091 0.264641648 0.132865517 4 H 0.148660682 -0.165064010 -0.132836768 5 H -0.077452113 -0.101986893 0.162622831 6 H 0.045874811 0.124374477 -0.333543253 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.144963001 0.009316242 -0.063028224 2 C -0.385783958 -0.186574528 0.311393820 3 H 0.070657702 0.384617224 0.193100243 4 H 0.216056162 -0.239895957 -0.193058460 5 H -0.112565112 -0.148222762 0.236348066 6 H 0.066672206 0.180759780 -0.484755446 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 0.002401975 0.033575695 0.003577164 2 C 0.015880568 -0.002888466 -0.021109916 3 H -0.003395193 -0.013953404 -0.007083954 4 H -0.000781494 0.001960403 0.011731479 5 H 0.006076475 -0.004457767 -0.010872546 6 H -0.020182331 -0.014236461 0.023757772 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.003219909 -0.011880383 0.002271052 2 C -0.012783571 0.005196030 -0.001411483 3 H 0.002815645 -0.001606814 -0.003053903 4 H -0.000173798 0.001800825 0.002368889 5 H 0.002268913 0.005131737 -0.001975279 6 H 0.004652902 0.001358605 0.001800724 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.012270811 0.018730366 0.003987598 2 C -0.015780311 -0.003628647 -0.010576148 3 H 0.003011005 -0.000767744 -0.003341836 4 H 0.007558821 -0.005241103 0.007113757 5 H 0.004520888 -0.003760300 -0.004035065 6 H -0.011581214 -0.005332571 0.006851694 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 0.015490721 0.006849982 0.006258650 2 C -0.028563882 0.001567382 -0.011987631 3 H 0.005826650 -0.002374558 -0.006395739 4 H 0.007385023 -0.003440278 0.009482646 5 H 0.006789801 0.001371437 -0.006010344 6 H -0.006928312 -0.003973966 0.008652418 NSERCH= 36 ENERGY= -78.3411055 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0154907 0.0068500 0.0062587 2 C 6.0 -0.0285639 0.0015674 -0.0119876 3 H 1.0 0.0058266 -0.0023746 -0.0063957 4 H 1.0 0.0073850 -0.0034403 0.0094826 5 H 1.0 0.0067898 0.0013714 -0.0060103 6 H 1.0 -0.0069283 -0.0039740 0.0086524 MAXIMUM GRADIENT = 0.0285639 RMS GRADIENT = 0.0098535 NSERCH: 36 E= -78.3411054916 GRAD. MAX= 0.0285639 R.M.S.= 0.0098535 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0002593711 PREDICTED ENERGY CHANGE WAS -0.0047065156 RATIO= -0.055 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.831713 TRIM/QA LAMBDA FOR NON-TS MODES = -0.53205480 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0480161344 0.3591021796 -0.1290192185 C 6.0 -1.2972018613 0.0610806273 -0.0292114560 H 1.0 -1.7447803874 -0.7565789263 0.5704628124 H 1.0 -2.0523607045 0.4800076858 -0.7083204854 H 1.0 0.7184980184 0.3295177100 0.7311608903 H 1.0 0.1448088004 -0.7344172764 -0.4751655429 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3814449 * 2.2244412 * 2.1821528 * 1.0910229 * 2 C 1.3814449 * 0.0000000 1.1083785 * 1.0986145 * 2.1710068 * 3 H 2.2244412 * 1.1083785 * 0.0000000 1.8052808 * 2.6968816 * 4 H 2.1821528 * 1.0986145 * 1.8052808 * 0.0000000 3.1260857 5 H 1.0910229 * 2.1710068 * 2.6968816 * 3.1260857 0.0000000 6 H 1.1510738 * 1.7061907 * 2.1597169 * 2.5212582 * 1.7077179 * 6 H 1 C 1.1510738 * 2 C 1.7061907 * 3 H 2.1597169 * 4 H 2.5212582 * 5 H 1.7077179 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 973.3 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 989.9 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262723 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 973.4 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 989.9 SECONDS, CPU UTILIZATION IS 98.33% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3733919600 -78.3733919600 0.009839658 0.005863231 2 1 -78.3738025859 -0.0004106258 0.002321876 0.001539563 3 2 -78.3738114029 -0.0000088171 0.001361655 0.001216566 4 3 -78.3738189201 -0.0000075171 0.000323993 0.000304014 5 4 -78.3738194855 -0.0000005654 0.000036261 0.000024175 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3740336836 -0.0002141981 0.000900059 0.000678372 7 6 -78.3740347010 -0.0000010174 0.000082570 0.000067996 8 7 -78.3740347183 -0.0000000174 0.000056162 0.000041178 9 8 -78.3740347247 -0.0000000064 0.000015842 0.000015409 10 9 -78.3740347260 -0.0000000013 0.000002698 0.000001599 11 10 -78.3740347261 -0.0000000001 0.000001040 0.000000991 12 11 -78.3740347261 0.0000000000 0.000000212 0.000000057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.8 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3740347261 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3574527135 TOTAL ELECTRON NUMBER = 15.9999981200 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.84 TOTAL CPU TIME = 979.2 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 995.8 SECONDS, CPU UTILIZATION IS 98.34% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28844 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.669040 EV SYMMETRY OF STATE = A S-SQUARED = 1.5046 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.262828 8 -> 8 9 -0.052652 9 -> 8 18 0.961986 9 -> 9 STATE # 2 ENERGY = 0.816913 EV SYMMETRY OF STATE = A S-SQUARED = 0.4223 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.087673 6 -> 8 7 0.078789 7 -> 8 8 -0.827176 8 -> 8 9 -0.504908 9 -> 8 18 0.196135 9 -> 9 STATE # 3 ENERGY = 0.842083 EV SYMMETRY OF STATE = A S-SQUARED = 0.1548 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.113675 6 -> 8 7 -0.159612 7 -> 8 8 -0.492883 8 -> 8 9 0.816791 9 -> 8 18 0.181562 9 -> 9 54 -0.065270 9 -> 13 90 0.077578 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3740347261 0.000 (REFERENCE STATE) 1 A -78.3494479410 0.669 1.5046 2 A -78.3440137115 0.817 0.4223 3 A -78.3430887365 0.842 0.1548 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3494479410 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 979.3 ( 16.3 MIN) TOTAL WALL CLOCK TIME= 995.9 SECONDS, CPU UTILIZATION IS 98.34% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.70 TOTAL CPU TIME = 984.0 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1000.6 SECONDS, CPU UTILIZATION IS 98.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 984.0 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1000.6 SECONDS, CPU UTILIZATION IS 98.34% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869059 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 989.3 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1005.9 SECONDS, CPU UTILIZATION IS 98.35% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 989.4 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 98.35% BEGINNING GEOMETRY SEARCH POINT NSERCH= 37 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0480161344 0.3591021796 -0.1290192185 C 6.0 -1.2972018613 0.0610806273 -0.0292114560 H 1.0 -1.7447803874 -0.7565789263 0.5704628124 H 1.0 -2.0523607045 0.4800076858 -0.7083204854 H 1.0 0.7184980184 0.3295177100 0.7311608903 H 1.0 0.1448088004 -0.7344172764 -0.4751655429 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3814449 * 2.2244412 * 2.1821528 * 1.0910229 * 2 C 1.3814449 * 0.0000000 1.1083785 * 1.0986145 * 2.1710068 * 3 H 2.2244412 * 1.1083785 * 0.0000000 1.8052808 * 2.6968816 * 4 H 2.1821528 * 1.0986145 * 1.8052808 * 0.0000000 3.1260857 5 H 1.0910229 * 2.1710068 * 2.6968816 * 3.1260857 0.0000000 6 H 1.1510738 * 1.7061907 * 2.1597169 * 2.5212582 * 1.7077179 * 6 H 1 C 1.1510738 * 2 C 1.7061907 * 3 H 2.1597169 * 4 H 2.5212582 * 5 H 1.7077179 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 989.4 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 98.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262723 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 989.4 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 98.35% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28844 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.669040 EV SYMMETRY OF STATE = A S-SQUARED = 1.5046 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.262828 8 -> 8 9 -0.052652 9 -> 8 18 0.961986 9 -> 9 STATE # 2 ENERGY = 0.816913 EV SYMMETRY OF STATE = A S-SQUARED = 0.4223 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.087673 6 -> 8 7 0.078789 7 -> 8 8 -0.827176 8 -> 8 9 -0.504908 9 -> 8 18 0.196135 9 -> 9 STATE # 3 ENERGY = 0.842083 EV SYMMETRY OF STATE = A S-SQUARED = 0.1548 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.113675 6 -> 8 7 -0.159612 7 -> 8 8 -0.492883 8 -> 8 9 0.816791 9 -> 8 18 0.181562 9 -> 9 54 -0.065270 9 -> 13 90 0.077578 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3740347261 0.000 (REFERENCE STATE) 1 A -78.3494479410 0.669 1.5046 2 A -78.3440137115 0.817 0.4223 3 A -78.3430887365 0.842 0.1548 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3430887365 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 989.5 ( 16.5 MIN) TOTAL WALL CLOCK TIME= 1006.1 SECONDS, CPU UTILIZATION IS 98.35% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 994.6 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1011.2 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 994.6 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1011.2 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869059 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 1000.0 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1016.6 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1000.0 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1016.6 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0063592045 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.033028898 0.083904673 -0.010005053 2 C 0.103425496 -0.025336840 -0.008125998 3 H -0.018184198 -0.010220266 0.005965007 4 H -0.011294659 0.000474491 -0.006797246 5 H -0.001084188 -0.026136470 0.001137058 6 H -0.039833553 -0.022685587 0.017826232 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.011920422 0.003001301 0.003647377 2 C 0.011957185 0.012992628 -0.019938701 3 H 0.003699128 -0.027541050 -0.023785980 4 H -0.013635221 0.018466614 0.014989979 5 H 0.018801239 0.012895637 -0.016516570 6 H -0.008901908 -0.019815130 0.041603895 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.021108476 -0.080903371 0.013652430 2 C -0.091468312 0.038329468 -0.011812703 3 H 0.021883326 -0.017320784 -0.029750987 4 H -0.002340562 0.017992122 0.021787225 5 H 0.019885427 0.039032107 -0.017653628 6 H 0.030931645 0.002870458 0.023777663 ESTIMATED Y E_X E_Y E_Z 1 C -0.158963226 0.046795641 0.051800392 2 C 0.442920777 0.160539004 -0.302186655 3 H -0.083359566 -0.373889197 -0.177114948 4 H -0.213467348 0.229437827 0.180304479 5 H 0.100941762 0.122804508 -0.225096149 6 H -0.088072400 -0.185687783 0.472292883 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.159484163 0.046948995 0.051970146 2 C 0.444372269 0.161065105 -0.303176949 3 H -0.083632743 -0.375114466 -0.177695370 4 H -0.214166900 0.230189715 0.180895353 5 H 0.101272558 0.123206950 -0.225833810 6 H -0.088361022 -0.186296298 0.473840629 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 -0.022474660 0.043452987 -0.003178838 2 C 0.057691340 -0.006172106 -0.014032350 3 H -0.007242535 -0.018880658 -0.008910487 4 H -0.012464940 0.009470552 0.004096367 5 H 0.008858525 -0.006620416 -0.007689756 6 H -0.024367731 -0.021250359 0.029715064 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001755720 -0.006729224 0.001135555 2 C -0.007607974 0.003188094 -0.000982534 3 H 0.001820169 -0.001440675 -0.002474570 4 H -0.000194679 0.001496514 0.001812176 5 H 0.001653992 0.003246537 -0.001468359 6 H 0.002572772 0.000238753 0.001977732 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.003248617 0.009959483 -0.001792870 2 C -0.008047030 -0.003360641 0.003160280 3 H 0.006869503 0.001383312 -0.007340555 4 H 0.001917548 -0.000220509 -0.000669265 5 H 0.009055558 -0.000850538 0.001817186 6 H -0.006546963 -0.006911107 0.004825225 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 -0.001492897 0.003230259 -0.000657314 2 C -0.015655004 -0.000172547 0.002177746 3 H 0.008689672 -0.000057362 -0.009815125 4 H 0.001722870 0.001276005 0.001142910 5 H 0.010709549 0.002395999 0.000348826 6 H -0.003974190 -0.006672353 0.006802957 NSERCH= 37 ENERGY= -78.3430887 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014929 0.0032303 -0.0006573 2 C 6.0 -0.0156550 -0.0001725 0.0021777 3 H 1.0 0.0086897 -0.0000574 -0.0098151 4 H 1.0 0.0017229 0.0012760 0.0011429 5 H 1.0 0.0107095 0.0023960 0.0003488 6 H 1.0 -0.0039742 -0.0066724 0.0068030 MAXIMUM GRADIENT = 0.0156550 RMS GRADIENT = 0.0060912 NSERCH: 37 E= -78.3430887365 GRAD. MAX= 0.0156550 R.M.S.= 0.0060912 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0019832449 PREDICTED ENERGY CHANGE WAS -0.0016390202 RATIO= 1.210 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.511733 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14617739 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0486338893 0.3580908275 -0.1359583977 C 6.0 -1.2810086208 0.0533261876 -0.0347264823 H 1.0 -1.7578893239 -0.7522869142 0.5820519396 H 1.0 -2.0576691297 0.4851309818 -0.7028370298 H 1.0 0.7034148946 0.3285426133 0.7348093756 H 1.0 0.1614982905 -0.7340916960 -0.4834324054 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3678737 * 2.2387505 * 2.1849492 * 1.0898843 * 2 C 1.3678737 * 0.0000000 1.1210902 * 1.1117682 * 2.1461282 * 3 H 2.2387505 * 1.1210902 * 0.0000000 1.8088700 * 2.6924981 * 4 H 2.1849492 * 1.1117682 * 1.8088700 * 0.0000000 3.1168786 5 H 1.0898843 * 2.1461282 * 2.6924981 * 3.1168786 0.0000000 6 H 1.1516680 * 1.7035816 * 2.1953671 * 2.5415244 * 1.7049863 * 6 H 1 C 1.1516680 * 2 C 1.7035816 * 3 H 2.1953671 * 4 H 2.5415244 * 5 H 1.7049863 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1000.0 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1016.6 SECONDS, CPU UTILIZATION IS 98.37% 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 = 1000.0 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1016.7 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3704452811 -78.3704452811 0.006890676 0.004426473 2 1 -78.3707425642 -0.0002972831 0.003718528 0.001586143 3 2 -78.3707532733 -0.0000107092 0.001419394 0.001271356 4 3 -78.3707630213 -0.0000097480 0.000258844 0.000238522 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3708778874 -0.0001148661 0.000915200 0.000639415 6 5 -78.3708788957 -0.0000010083 0.000084819 0.000065870 7 6 -78.3708789158 -0.0000000200 0.000057445 0.000032524 8 7 -78.3708789194 -0.0000000036 0.000016895 0.000014800 9 8 -78.3708789208 -0.0000000014 0.000002463 0.000001648 10 9 -78.3708789208 -0.0000000000 0.000001346 0.000000800 11 10 -78.3708789208 0.0000000000 0.000000405 0.000000162 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3708789208 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3562986429 TOTAL ELECTRON NUMBER = 15.9999781037 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.78 TOTAL CPU TIME = 1005.8 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1022.4 SECONDS, CPU UTILIZATION IS 98.37% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28855 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.662416 EV SYMMETRY OF STATE = A S-SQUARED = 1.3496 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.214208 8 -> 8 9 0.237501 9 -> 8 18 -0.943818 9 -> 9 STATE # 2 ENERGY = 0.724153 EV SYMMETRY OF STATE = A S-SQUARED = 0.3285 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.056644 5 -> 8 6 -0.129104 6 -> 8 7 -0.152199 7 -> 8 8 0.357390 8 -> 8 9 0.886350 9 -> 8 18 0.158871 9 -> 9 54 -0.070878 9 -> 13 90 0.083413 9 -> 17 STATE # 3 ENERGY = 0.825908 EV SYMMETRY OF STATE = A S-SQUARED = 0.4008 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.062973 6 -> 8 8 0.906875 8 -> 8 9 -0.293060 9 -> 8 18 -0.284258 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3708789208 0.000 (REFERENCE STATE) 1 A -78.3465355839 0.662 1.3496 2 A -78.3442667935 0.724 0.3285 3 A -78.3405273413 0.826 0.4008 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3465355839 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1005.9 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1022.5 SECONDS, CPU UTILIZATION IS 98.37% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.67 TOTAL CPU TIME = 1010.6 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1027.2 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1010.6 ( 16.8 MIN) TOTAL WALL CLOCK TIME= 1027.2 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869347 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1015.9 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1032.5 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1016.0 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1032.6 SECONDS, CPU UTILIZATION IS 98.39% BEGINNING GEOMETRY SEARCH POINT NSERCH= 38 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0486338893 0.3580908275 -0.1359583977 C 6.0 -1.2810086208 0.0533261876 -0.0347264823 H 1.0 -1.7578893239 -0.7522869142 0.5820519396 H 1.0 -2.0576691297 0.4851309818 -0.7028370298 H 1.0 0.7034148946 0.3285426133 0.7348093756 H 1.0 0.1614982905 -0.7340916960 -0.4834324054 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3678737 * 2.2387505 * 2.1849492 * 1.0898843 * 2 C 1.3678737 * 0.0000000 1.1210902 * 1.1117682 * 2.1461282 * 3 H 2.2387505 * 1.1210902 * 0.0000000 1.8088700 * 2.6924981 * 4 H 2.1849492 * 1.1117682 * 1.8088700 * 0.0000000 3.1168786 5 H 1.0898843 * 2.1461282 * 2.6924981 * 3.1168786 0.0000000 6 H 1.1516680 * 1.7035816 * 2.1953671 * 2.5415244 * 1.7049863 * 6 H 1 C 1.1516680 * 2 C 1.7035816 * 3 H 2.1953671 * 4 H 2.5415244 * 5 H 1.7049863 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1016.0 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1032.6 SECONDS, CPU UTILIZATION IS 98.39% 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 = 1016.0 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1032.6 SECONDS, CPU UTILIZATION IS 98.39% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28855 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.662416 EV SYMMETRY OF STATE = A S-SQUARED = 1.3496 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.214208 8 -> 8 9 0.237501 9 -> 8 18 -0.943818 9 -> 9 STATE # 2 ENERGY = 0.724153 EV SYMMETRY OF STATE = A S-SQUARED = 0.3285 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.056644 5 -> 8 6 -0.129104 6 -> 8 7 -0.152199 7 -> 8 8 0.357390 8 -> 8 9 0.886350 9 -> 8 18 0.158871 9 -> 9 54 -0.070878 9 -> 13 90 0.083413 9 -> 17 STATE # 3 ENERGY = 0.825908 EV SYMMETRY OF STATE = A S-SQUARED = 0.4008 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.062973 6 -> 8 8 0.906875 8 -> 8 9 -0.293060 9 -> 8 18 -0.284258 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3708789208 0.000 (REFERENCE STATE) 1 A -78.3465355839 0.662 1.3496 2 A -78.3442667935 0.724 0.3285 3 A -78.3405273413 0.826 0.4008 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3405273413 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1016.0 ( 16.9 MIN) TOTAL WALL CLOCK TIME= 1032.7 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.75 TOTAL CPU TIME = 1020.8 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1037.8 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1020.8 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1037.8 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869347 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1026.1 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1043.2 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1026.2 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1043.2 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0060082426 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.042831184 0.076334502 -0.009587406 2 C 0.120080956 -0.017376813 -0.012848961 3 H -0.020374795 -0.021170169 0.001442001 4 H -0.019394699 0.009177801 -0.003931861 5 H 0.001315391 -0.019967906 -0.004479383 6 H -0.038795669 -0.026997416 0.029405610 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.036893917 0.079946684 -0.010114244 2 C 0.114961538 -0.027407169 0.002893804 3 H -0.022840842 -0.000736096 0.018808959 4 H -0.011195201 -0.005935708 -0.018480739 5 H -0.008295427 -0.031218926 0.009043370 6 H -0.035736151 -0.014648784 -0.002151150 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005937267 0.003612181 -0.000526838 2 C -0.005119418 -0.010030356 0.015742764 3 H -0.002466047 0.020434074 0.017366958 4 H 0.008199497 -0.015113510 -0.014548878 5 H -0.009610818 -0.011251020 0.013522753 6 H 0.003059518 0.012348631 -0.031556759 ESTIMATED Y E_X E_Y E_Z 1 C -0.184381126 0.492025042 -0.060246363 2 C 0.705121936 -0.163376914 -0.046093311 3 H -0.160069111 -0.041175546 0.106773326 4 H -0.067749742 -0.017887416 -0.058881320 5 H -0.078023014 -0.181895972 0.017560489 6 H -0.214898942 -0.087689196 0.040887179 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.189385658 0.505379743 -0.061881589 2 C 0.724260580 -0.167811342 -0.047344390 3 H -0.164413758 -0.042293146 0.109671401 4 H -0.069588627 -0.018372921 -0.060479495 5 H -0.080140740 -0.186833050 0.018037121 6 H -0.220731797 -0.090069284 0.041996952 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 -0.039862550 0.078140593 -0.009850825 2 C 0.117521247 -0.022391991 -0.004977579 3 H -0.021607819 -0.010953132 0.010125480 4 H -0.015294950 0.001621046 -0.011206300 5 H -0.003490018 -0.025593416 0.002281994 6 H -0.037265910 -0.020823100 0.013627230 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001258213 0.000765486 -0.000111646 2 C -0.001084896 -0.002125611 0.003336173 3 H -0.000522599 0.004330345 0.003680368 4 H 0.001737620 -0.003202822 -0.003083167 5 H -0.002036704 -0.002384292 0.002865713 6 H 0.000648366 0.002616895 -0.006687440 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.008137533 -0.001465589 -0.000125344 2 C 0.000763600 0.001747840 0.006656285 3 H 0.003954985 0.001094033 -0.002843049 4 H -0.002074932 0.000624216 -0.005345812 5 H 0.006786375 0.001260969 0.002919221 6 H -0.001292495 -0.003261469 -0.001261302 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 -0.006879320 -0.000700103 -0.000236990 2 C -0.000321296 -0.000377771 0.009992458 3 H 0.003432386 0.005424378 0.000837320 4 H -0.000337312 -0.002578607 -0.008428979 5 H 0.004749671 -0.001123323 0.005784934 6 H -0.000644128 -0.000644574 -0.007948742 NSERCH= 38 ENERGY= -78.3405273 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0068793 -0.0007001 -0.0002370 2 C 6.0 -0.0003213 -0.0003778 0.0099925 3 H 1.0 0.0034324 0.0054244 0.0008373 4 H 1.0 -0.0003373 -0.0025786 -0.0084290 5 H 1.0 0.0047497 -0.0011233 0.0057849 6 H 1.0 -0.0006441 -0.0006446 -0.0079487 MAXIMUM GRADIENT = 0.0099925 RMS GRADIENT = 0.0046487 NSERCH: 38 E= -78.3405273413 GRAD. MAX= 0.0099925 R.M.S.= 0.0046487 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0025613952 PREDICTED ENERGY CHANGE WAS -0.0010980807 RATIO= -2.333 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.963716 TRIM/QA LAMBDA FOR NON-TS MODES = -0.22276415 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0511630053 0.3557789922 -0.1395896415 C 6.0 -1.2794984728 0.0493433180 -0.0480290004 H 1.0 -1.7608581715 -0.7573532523 0.5798734341 H 1.0 -2.0579131367 0.4932913704 -0.6906338208 H 1.0 0.6994919957 0.3320819919 0.7292151672 H 1.0 0.1645947800 -0.7344304203 -0.4709291386 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3685562 * 2.2450192 * 2.1842073 * 1.0843034 * 2 C 1.3685562 * 0.0000000 1.1299239 * 1.1027059 * 2.1448666 * 3 H 2.2450192 * 1.1299239 * 0.0000000 1.8073578 * 2.6949017 * 4 H 2.1842073 * 1.1027059 * 1.8073578 * 0.0000000 3.1056791 5 H 1.0843034 * 2.1448666 * 2.6949017 * 3.1056791 0.0000000 6 H 1.1450804 * 1.6966293 * 2.1936455 * 2.5485510 * 1.6923091 * 6 H 1 C 1.1450804 * 2 C 1.6966293 * 3 H 2.1936455 * 4 H 2.5485510 * 5 H 1.6923091 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1026.2 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1043.2 SECONDS, CPU UTILIZATION IS 98.37% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1026.2 ( 17.1 MIN) TOTAL WALL CLOCK TIME= 1043.3 SECONDS, CPU UTILIZATION IS 98.37% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3700660036 -78.3700660036 0.005517178 0.003967368 2 1 -78.3702132417 -0.0001472381 0.002714679 0.000754654 3 2 -78.3702179513 -0.0000047096 0.000827605 0.000697242 4 3 -78.3702201400 -0.0000021887 0.000172132 0.000149076 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3703449667 -0.0001248267 0.000918225 0.000654542 6 5 -78.3703460064 -0.0000010396 0.000084082 0.000074221 7 6 -78.3703460266 -0.0000000202 0.000047666 0.000039409 8 7 -78.3703460312 -0.0000000046 0.000012548 0.000011700 9 8 -78.3703460322 -0.0000000010 0.000001462 0.000001005 10 9 -78.3703460322 -0.0000000000 0.000000845 0.000000240 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 4.9 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3703460322 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3583376049 TOTAL ELECTRON NUMBER = 15.9999772509 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 4.99 TOTAL CPU TIME = 1031.2 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1048.2 SECONDS, CPU UTILIZATION IS 98.37% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28854 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.660899 EV SYMMETRY OF STATE = A S-SQUARED = 1.3135 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.211267 8 -> 8 9 -0.285119 9 -> 8 18 0.930614 9 -> 9 STATE # 2 ENERGY = 0.731480 EV SYMMETRY OF STATE = A S-SQUARED = 0.3890 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.057890 5 -> 8 6 -0.135328 6 -> 8 7 0.142028 7 -> 8 8 -0.371486 8 -> 8 9 -0.872818 9 -> 8 18 -0.202037 9 -> 9 54 0.068354 9 -> 13 90 -0.080904 9 -> 17 STATE # 3 ENERGY = 0.824523 EV SYMMETRY OF STATE = A S-SQUARED = 0.3767 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.069376 7 -> 8 8 -0.901841 8 -> 8 9 0.290780 9 -> 8 18 0.299866 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3703460322 0.000 (REFERENCE STATE) 1 A -78.3460584317 0.661 1.3135 2 A -78.3434646204 0.731 0.3890 3 A -78.3400453665 0.825 0.3767 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3460584317 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1031.3 ( 17.2 MIN) TOTAL WALL CLOCK TIME= 1048.3 SECONDS, CPU UTILIZATION IS 98.37% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.68 TOTAL CPU TIME = 1036.0 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1053.0 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1036.0 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1053.0 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869075 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1041.3 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1058.3 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1041.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1058.4 SECONDS, CPU UTILIZATION IS 98.39% BEGINNING GEOMETRY SEARCH POINT NSERCH= 39 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0511630053 0.3557789922 -0.1395896415 C 6.0 -1.2794984728 0.0493433180 -0.0480290004 H 1.0 -1.7608581715 -0.7573532523 0.5798734341 H 1.0 -2.0579131367 0.4932913704 -0.6906338208 H 1.0 0.6994919957 0.3320819919 0.7292151672 H 1.0 0.1645947800 -0.7344304203 -0.4709291386 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3685562 * 2.2450192 * 2.1842073 * 1.0843034 * 2 C 1.3685562 * 0.0000000 1.1299239 * 1.1027059 * 2.1448666 * 3 H 2.2450192 * 1.1299239 * 0.0000000 1.8073578 * 2.6949017 * 4 H 2.1842073 * 1.1027059 * 1.8073578 * 0.0000000 3.1056791 5 H 1.0843034 * 2.1448666 * 2.6949017 * 3.1056791 0.0000000 6 H 1.1450804 * 1.6966293 * 2.1936455 * 2.5485510 * 1.6923091 * 6 H 1 C 1.1450804 * 2 C 1.6966293 * 3 H 2.1936455 * 4 H 2.5485510 * 5 H 1.6923091 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1041.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1058.4 SECONDS, CPU UTILIZATION IS 98.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1041.4 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1058.4 SECONDS, CPU UTILIZATION IS 98.39% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28854 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.660899 EV SYMMETRY OF STATE = A S-SQUARED = 1.3135 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.211267 8 -> 8 9 -0.285119 9 -> 8 18 0.930614 9 -> 9 STATE # 2 ENERGY = 0.731480 EV SYMMETRY OF STATE = A S-SQUARED = 0.3890 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.057890 5 -> 8 6 -0.135328 6 -> 8 7 0.142028 7 -> 8 8 -0.371486 8 -> 8 9 -0.872818 9 -> 8 18 -0.202037 9 -> 9 54 0.068354 9 -> 13 90 -0.080904 9 -> 17 STATE # 3 ENERGY = 0.824523 EV SYMMETRY OF STATE = A S-SQUARED = 0.3767 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.069376 7 -> 8 8 -0.901841 8 -> 8 9 0.290780 9 -> 8 18 0.299866 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3703460322 0.000 (REFERENCE STATE) 1 A -78.3460584317 0.661 1.3135 2 A -78.3434646204 0.731 0.3890 3 A -78.3400453665 0.825 0.3767 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3400453665 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1041.5 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1058.5 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.69 TOTAL CPU TIME = 1046.1 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1063.2 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1046.1 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1063.2 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869075 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 1051.5 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1068.6 SECONDS, CPU UTILIZATION IS 98.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1051.6 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1068.6 SECONDS, CPU UTILIZATION IS 98.40% ENERGY GAP= 0.0060130652 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034739943 0.072977681 -0.007820649 2 C 0.115760985 -0.017049682 -0.008044129 3 H -0.025717426 -0.010987622 0.017773941 4 H -0.011602000 -0.003641546 -0.010963117 5 H -0.007919919 -0.027738885 0.001529905 6 H -0.035781697 -0.013559947 0.007524049 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.042910961 0.075287601 -0.010093814 2 C 0.111347144 -0.012502824 -0.023255945 3 H -0.017327175 -0.028419845 -0.004766271 4 H -0.015394273 0.012387889 0.006138037 5 H 0.005108679 -0.017329166 -0.011380834 6 H -0.040823413 -0.029423655 0.043358828 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.008171018 0.002309919 -0.002273166 2 C -0.004413841 0.004546858 -0.015211816 3 H 0.008390251 -0.017432223 -0.022540212 4 H -0.003792274 0.016029435 0.017101154 5 H 0.013028598 0.010409719 -0.012910739 6 H -0.005041716 -0.015863709 0.035834779 ESTIMATED Y E_X E_Y E_Z 1 C -0.187889157 0.480580676 -0.058754643 2 C 0.699731303 -0.150133253 -0.062217948 3 H -0.154965488 -0.062392721 0.086556303 4 H -0.075474110 -0.001449809 -0.042415842 5 H -0.066543211 -0.167061605 0.002829032 6 H -0.214859337 -0.099543289 0.074003098 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.195618207 0.500349948 -0.061171587 2 C 0.728515603 -0.156309167 -0.064777359 3 H -0.161340182 -0.064959321 0.090116902 4 H -0.078578830 -0.001509449 -0.044160670 5 H -0.069280547 -0.173933888 0.002945408 6 H -0.223697838 -0.103638124 0.077047306 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 -0.038825452 0.074132641 -0.008957231 2 C 0.113554065 -0.014776253 -0.015650037 3 H -0.021522301 -0.019703733 0.006503835 4 H -0.013498137 0.004373172 -0.002412540 5 H -0.001405620 -0.022534026 -0.004925465 6 H -0.038302555 -0.021491801 0.025441438 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001593884 0.000450586 -0.000443416 2 C -0.000860988 0.000886935 -0.002967301 3 H 0.001636648 -0.003400425 -0.004396818 4 H -0.000739742 0.003126790 0.003335845 5 H 0.002541430 0.002030577 -0.002518440 6 H -0.000983465 -0.003094462 0.006990129 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.005302415 -0.004122859 0.001412122 2 C 0.002746293 0.007548215 0.000489189 3 H 0.000031270 -0.002641845 0.001657860 4 H 0.000173368 -0.001851379 -0.002477468 5 H 0.004052241 0.000152208 -0.000179267 6 H -0.001700756 0.000915660 -0.000902436 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 -0.006896299 -0.003672273 0.000968706 2 C 0.001885305 0.008435150 -0.002478112 3 H 0.001667919 -0.006042271 -0.002738958 4 H -0.000566374 0.001275411 0.000858377 5 H 0.006593671 0.002182785 -0.002697707 6 H -0.002684221 -0.002178802 0.006087694 NSERCH= 39 ENERGY= -78.3400454 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0068963 -0.0036723 0.0009687 2 C 6.0 0.0018853 0.0084352 -0.0024781 3 H 1.0 0.0016679 -0.0060423 -0.0027390 4 H 1.0 -0.0005664 0.0012754 0.0008584 5 H 1.0 0.0065937 0.0021828 -0.0026977 6 H 1.0 -0.0026842 -0.0021788 0.0060877 MAXIMUM GRADIENT = 0.0084352 RMS GRADIENT = 0.0040609 NSERCH: 39 E= -78.3400453665 GRAD. MAX= 0.0084352 R.M.S.= 0.0040609 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0004819748 PREDICTED ENERGY CHANGE WAS -0.0007190199 RATIO= -0.670 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.499622 TRIM/QA LAMBDA FOR NON-TS MODES = -0.20230781 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0565790654 0.3550769853 -0.1427883898 C 6.0 -1.2786569354 0.0373131596 -0.0478625799 H 1.0 -1.7643402243 -0.7467636597 0.5873329090 H 1.0 -2.0559619604 0.4926348950 -0.6891233762 H 1.0 0.6888924718 0.3306115243 0.7347100177 H 1.0 0.1704675829 -0.7301609045 -0.4823615809 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3758052 * 2.2500838 * 2.1863746 * 1.0818606 * 2 C 1.3758052 * 0.0000000 1.1198830 * 1.1057741 * 2.1376844 * 3 H 2.2500838 * 1.1198830 * 0.0000000 1.8029123 * 2.6834321 * 4 H 2.1863746 * 1.1057741 * 1.8029123 * 0.0000000 3.0964139 5 H 1.0818606 * 2.1376844 * 2.6834321 * 3.0964139 0.0000000 6 H 1.1428131 * 1.6963984 * 2.2108829 * 2.5485228 * 1.6956609 * 6 H 1 C 1.1428131 * 2 C 1.6963984 * 3 H 2.2108829 * 4 H 2.5485228 * 5 H 1.6956609 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1051.6 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1068.6 SECONDS, CPU UTILIZATION IS 98.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262742 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1051.6 ( 17.5 MIN) TOTAL WALL CLOCK TIME= 1068.7 SECONDS, CPU UTILIZATION IS 98.40% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3710242013 -78.3710242013 0.005019894 0.003400262 2 1 -78.3711549092 -0.0001307080 0.002357321 0.000525216 3 2 -78.3711581487 -0.0000032395 0.000521216 0.000400529 4 3 -78.3711590203 -0.0000008716 0.000167318 0.000126881 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3713101099 -0.0001510896 0.000902003 0.000614683 6 5 -78.3713111599 -0.0000010500 0.000114927 0.000078041 7 6 -78.3713111760 -0.0000000161 0.000073214 0.000061460 8 7 -78.3713111934 -0.0000000175 0.000014373 0.000012163 9 8 -78.3713111945 -0.0000000011 0.000002627 0.000001455 10 9 -78.3713111946 -0.0000000001 0.000001191 0.000000900 11 10 -78.3713111946 0.0000000000 0.000000370 0.000000123 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3713111946 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3586818655 TOTAL ELECTRON NUMBER = 15.9999553015 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 1057.4 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1074.4 SECONDS, CPU UTILIZATION IS 98.41% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28859 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.667309 EV SYMMETRY OF STATE = A S-SQUARED = 1.3350 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.209404 8 -> 8 9 0.247491 9 -> 8 18 0.942159 9 -> 9 STATE # 2 ENERGY = 0.730918 EV SYMMETRY OF STATE = A S-SQUARED = 0.3811 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.064393 5 -> 8 6 -0.121410 6 -> 8 7 -0.150653 7 -> 8 8 -0.414751 8 -> 8 9 0.863499 9 -> 8 18 -0.152061 9 -> 9 54 -0.069066 9 -> 13 90 0.082118 9 -> 17 STATE # 3 ENERGY = 0.834520 EV SYMMETRY OF STATE = A S-SQUARED = 0.3637 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.069943 6 -> 8 8 0.883288 8 -> 8 9 0.346399 9 -> 8 18 -0.293491 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3713111946 0.000 (REFERENCE STATE) 1 A -78.3467880541 0.667 1.3350 2 A -78.3444504334 0.731 0.3811 3 A -78.3406431540 0.835 0.3637 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3467880541 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1057.4 ( 17.6 MIN) TOTAL WALL CLOCK TIME= 1074.5 SECONDS, CPU UTILIZATION IS 98.41% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.68 TOTAL CPU TIME = 1062.1 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1079.2 SECONDS, CPU UTILIZATION IS 98.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1062.1 ( 17.7 MIN) TOTAL WALL CLOCK TIME= 1079.2 SECONDS, CPU UTILIZATION IS 98.42% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868451 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1067.4 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1084.5 SECONDS, CPU UTILIZATION IS 98.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1067.5 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1084.6 SECONDS, CPU UTILIZATION IS 98.42% BEGINNING GEOMETRY SEARCH POINT NSERCH= 40 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0565790654 0.3550769853 -0.1427883898 C 6.0 -1.2786569354 0.0373131596 -0.0478625799 H 1.0 -1.7643402243 -0.7467636597 0.5873329090 H 1.0 -2.0559619604 0.4926348950 -0.6891233762 H 1.0 0.6888924718 0.3306115243 0.7347100177 H 1.0 0.1704675829 -0.7301609045 -0.4823615809 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3758052 * 2.2500838 * 2.1863746 * 1.0818606 * 2 C 1.3758052 * 0.0000000 1.1198830 * 1.1057741 * 2.1376844 * 3 H 2.2500838 * 1.1198830 * 0.0000000 1.8029123 * 2.6834321 * 4 H 2.1863746 * 1.1057741 * 1.8029123 * 0.0000000 3.0964139 5 H 1.0818606 * 2.1376844 * 2.6834321 * 3.0964139 0.0000000 6 H 1.1428131 * 1.6963984 * 2.2108829 * 2.5485228 * 1.6956609 * 6 H 1 C 1.1428131 * 2 C 1.6963984 * 3 H 2.2108829 * 4 H 2.5485228 * 5 H 1.6956609 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1067.5 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1084.6 SECONDS, CPU UTILIZATION IS 98.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262742 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1067.5 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1084.6 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28859 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.667309 EV SYMMETRY OF STATE = A S-SQUARED = 1.3350 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.209404 8 -> 8 9 0.247491 9 -> 8 18 0.942159 9 -> 9 STATE # 2 ENERGY = 0.730918 EV SYMMETRY OF STATE = A S-SQUARED = 0.3811 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.064393 5 -> 8 6 -0.121410 6 -> 8 7 -0.150653 7 -> 8 8 -0.414751 8 -> 8 9 0.863499 9 -> 8 18 -0.152061 9 -> 9 54 -0.069066 9 -> 13 90 0.082118 9 -> 17 STATE # 3 ENERGY = 0.834520 EV SYMMETRY OF STATE = A S-SQUARED = 0.3637 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.069943 6 -> 8 8 0.883288 8 -> 8 9 0.346399 9 -> 8 18 -0.293491 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3713111946 0.000 (REFERENCE STATE) 1 A -78.3467880541 0.667 1.3350 2 A -78.3444504334 0.731 0.3811 3 A -78.3406431540 0.835 0.3637 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3406431540 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1067.6 ( 17.8 MIN) TOTAL WALL CLOCK TIME= 1084.7 SECONDS, CPU UTILIZATION IS 98.42% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 1072.8 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1089.9 SECONDS, CPU UTILIZATION IS 98.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1072.8 ( 17.9 MIN) TOTAL WALL CLOCK TIME= 1089.9 SECONDS, CPU UTILIZATION IS 98.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868451 WORDS. STEP CPU TIME = 5.40 TOTAL CPU TIME = 1078.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1095.9 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1078.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1096.0 SECONDS, CPU UTILIZATION IS 98.38% ENERGY GAP= 0.0061449001 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.032126569 0.074484510 -0.009136114 2 C 0.112637250 -0.019419329 -0.014284308 3 H -0.021167388 -0.020168605 0.001379433 4 H -0.016743625 0.008799995 -0.000536036 5 H -0.002497541 -0.019826643 -0.008590789 6 H -0.040102126 -0.023869927 0.031167813 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.022261293 0.075230546 -0.007798351 2 C 0.102902911 -0.030170877 0.003501713 3 H -0.023809348 0.002911761 0.020701881 4 H -0.008219136 -0.007881038 -0.017145996 5 H -0.013437823 -0.031170031 0.005967770 6 H -0.035175311 -0.008920360 -0.005227017 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.009865276 0.000746036 0.001337763 2 C -0.009734339 -0.010751548 0.017786021 3 H -0.002641960 0.023080367 0.019322448 4 H 0.008524489 -0.016681033 -0.016609960 5 H -0.010940282 -0.011343388 0.014558559 6 H 0.004926815 0.014949566 -0.036394830 ESTIMATED Y E_X E_Y E_Z 1 C -0.166192040 0.472204639 -0.052684521 2 C 0.707248751 -0.160870869 -0.023333374 3 H -0.175419808 -0.017879044 0.143236137 4 H -0.065465720 -0.042072869 -0.085540550 5 H -0.099218431 -0.192571327 0.035539732 6 H -0.200952752 -0.058810531 -0.017217424 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.171660072 0.487741062 -0.054417942 2 C 0.730518569 -0.166163824 -0.024101086 3 H -0.181191450 -0.018467298 0.147948876 4 H -0.067619666 -0.043457145 -0.088354995 5 H -0.102482904 -0.198907287 0.036709056 6 H -0.207564477 -0.060745508 -0.017783909 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 -0.027193931 0.074857528 -0.008467233 2 C 0.107770081 -0.024795103 -0.005391297 3 H -0.022488368 -0.008628422 0.011040657 4 H -0.012481381 0.000459478 -0.008841016 5 H -0.007967682 -0.025498337 -0.001311509 6 H -0.037638719 -0.016395144 0.012970398 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001871058 0.000141494 0.000253721 2 C -0.001846225 -0.002039149 0.003373315 3 H -0.000501077 0.004377446 0.003664715 4 H 0.001616763 -0.003163741 -0.003150262 5 H -0.002074945 -0.002151398 0.002761191 6 H 0.000934425 0.002835350 -0.006902680 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001576392 0.003673067 -0.000003565 2 C -0.002829767 -0.004396589 0.004667350 3 H 0.003088116 0.002547900 -0.003543612 4 H 0.000554047 0.000704234 -0.001992255 5 H 0.003031763 -0.000519835 -0.001346579 6 H -0.005420551 -0.002008777 0.002218661 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 0.003447450 0.003814561 0.000250157 2 C -0.004675992 -0.006435738 0.008040665 3 H 0.002587039 0.006925346 0.000121103 4 H 0.002170810 -0.002459508 -0.005142517 5 H 0.000956818 -0.002671233 0.001414612 6 H -0.004486126 0.000826572 -0.004684019 NSERCH= 40 ENERGY= -78.3406432 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0034475 0.0038146 0.0002502 2 C 6.0 -0.0046760 -0.0064357 0.0080407 3 H 1.0 0.0025870 0.0069253 0.0001211 4 H 1.0 0.0021708 -0.0024595 -0.0051425 5 H 1.0 0.0009568 -0.0026712 0.0014146 6 H 1.0 -0.0044861 0.0008266 -0.0046840 MAXIMUM GRADIENT = 0.0080407 RMS GRADIENT = 0.0040764 NSERCH: 40 E= -78.3406431540 GRAD. MAX= 0.0080407 R.M.S.= 0.0040764 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005977875 PREDICTED ENERGY CHANGE WAS -0.0006418187 RATIO= 0.931 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.752545 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07101406 TRIM/QA STEP HAS LENGTH = 0.100000 RADIUS OF STEP TAKEN= 0.10000 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0532515177 0.3476748226 -0.1523762519 C 6.0 -1.2669982352 0.0440309657 -0.0665134424 H 1.0 -1.7700267113 -0.7540119242 0.5840292169 H 1.0 -2.0741881547 0.5080980621 -0.6699795916 H 1.0 0.6804198240 0.3372703191 0.7335922360 H 1.0 0.1945217596 -0.7443502452 -0.4688451670 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3574356 * 2.2539632 * 2.1953698 * 1.0855360 * 2 C 1.3574356 * 0.0000000 1.1459127 * 1.1095428 * 2.1256988 * 3 H 2.2539632 * 1.1459127 * 0.0000000 1.8049858 * 2.6866251 * 4 H 2.1953698 * 1.1095428 * 1.8049858 * 0.0000000 3.0962980 5 H 1.0855360 * 2.1256988 * 2.6866251 * 3.0962980 0.0000000 6 H 1.1457000 * 1.7086417 * 2.2289209 * 2.5992550 * 1.6887438 * 6 H 1 C 1.1457000 * 2 C 1.7086417 * 3 H 2.2289209 * 4 H 2.5992550 * 5 H 1.6887438 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1078.2 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1096.0 SECONDS, CPU UTILIZATION IS 98.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262748 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1078.3 ( 18.0 MIN) TOTAL WALL CLOCK TIME= 1096.1 SECONDS, CPU UTILIZATION IS 98.38% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3680055939 -78.3680055939 0.009978337 0.006220562 2 1 -78.3685918466 -0.0005862527 0.004020876 0.002363342 3 2 -78.3686056437 -0.0000137971 0.001821437 0.001902902 4 3 -78.3686255535 -0.0000199098 0.000262623 0.000265223 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3686842159 -0.0000586624 0.000899758 0.000600188 6 5 -78.3686852041 -0.0000009882 0.000081661 0.000067854 7 6 -78.3686852225 -0.0000000184 0.000045134 0.000031629 8 7 -78.3686852256 -0.0000000030 0.000015484 0.000014015 9 8 -78.3686852272 -0.0000000016 0.000002188 0.000001425 10 9 -78.3686852272 -0.0000000000 0.000001082 0.000000419 11 10 -78.3686852272 0.0000000000 0.000000203 0.000000146 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3686852272 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3567705147 TOTAL ELECTRON NUMBER = 15.9999822249 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.78 TOTAL CPU TIME = 1084.0 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1102.0 SECONDS, CPU UTILIZATION IS 98.37% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28867 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.642358 EV SYMMETRY OF STATE = A S-SQUARED = 0.8759 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.065482 6 -> 8 7 0.070893 7 -> 8 8 0.063531 8 -> 8 9 -0.484845 9 -> 8 18 0.861778 9 -> 9 STATE # 2 ENERGY = 0.721758 EV SYMMETRY OF STATE = A S-SQUARED = 0.9967 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.111897 6 -> 8 7 0.092471 7 -> 8 8 -0.623061 8 -> 8 9 -0.670430 9 -> 8 18 -0.357332 9 -> 9 54 -0.052726 9 -> 13 90 -0.060362 9 -> 17 STATE # 3 ENERGY = 0.842366 EV SYMMETRY OF STATE = A S-SQUARED = 0.2055 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.066222 6 -> 8 7 0.099672 7 -> 8 8 0.776761 8 -> 8 9 -0.494687 9 -> 8 18 -0.355223 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3686852272 0.000 (REFERENCE STATE) 1 A -78.3450790192 0.642 0.8759 2 A -78.3421611249 0.722 0.9967 3 A -78.3377288311 0.842 0.2055 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3450790192 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1084.1 ( 18.1 MIN) TOTAL WALL CLOCK TIME= 1102.0 SECONDS, CPU UTILIZATION IS 98.37% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.15 TOTAL CPU TIME = 1089.3 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1107.2 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1089.3 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1107.2 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870243 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 1094.6 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1112.5 SECONDS, CPU UTILIZATION IS 98.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1094.7 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1112.6 SECONDS, CPU UTILIZATION IS 98.39% BEGINNING GEOMETRY SEARCH POINT NSERCH= 41 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0532515177 0.3476748226 -0.1523762519 C 6.0 -1.2669982352 0.0440309657 -0.0665134424 H 1.0 -1.7700267113 -0.7540119242 0.5840292169 H 1.0 -2.0741881547 0.5080980621 -0.6699795916 H 1.0 0.6804198240 0.3372703191 0.7335922360 H 1.0 0.1945217596 -0.7443502452 -0.4688451670 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3574356 * 2.2539632 * 2.1953698 * 1.0855360 * 2 C 1.3574356 * 0.0000000 1.1459127 * 1.1095428 * 2.1256988 * 3 H 2.2539632 * 1.1459127 * 0.0000000 1.8049858 * 2.6866251 * 4 H 2.1953698 * 1.1095428 * 1.8049858 * 0.0000000 3.0962980 5 H 1.0855360 * 2.1256988 * 2.6866251 * 3.0962980 0.0000000 6 H 1.1457000 * 1.7086417 * 2.2289209 * 2.5992550 * 1.6887438 * 6 H 1 C 1.1457000 * 2 C 1.7086417 * 3 H 2.2289209 * 4 H 2.5992550 * 5 H 1.6887438 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1094.7 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1112.6 SECONDS, CPU UTILIZATION IS 98.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262748 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1094.7 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1112.6 SECONDS, CPU UTILIZATION IS 98.39% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28867 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.642358 EV SYMMETRY OF STATE = A S-SQUARED = 0.8759 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.065482 6 -> 8 7 0.070893 7 -> 8 8 0.063531 8 -> 8 9 -0.484845 9 -> 8 18 0.861778 9 -> 9 STATE # 2 ENERGY = 0.721758 EV SYMMETRY OF STATE = A S-SQUARED = 0.9967 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.111897 6 -> 8 7 0.092471 7 -> 8 8 -0.623061 8 -> 8 9 -0.670430 9 -> 8 18 -0.357332 9 -> 9 54 -0.052726 9 -> 13 90 -0.060362 9 -> 17 STATE # 3 ENERGY = 0.842366 EV SYMMETRY OF STATE = A S-SQUARED = 0.2055 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.066222 6 -> 8 7 0.099672 7 -> 8 8 0.776761 8 -> 8 9 -0.494687 9 -> 8 18 -0.355223 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3686852272 0.000 (REFERENCE STATE) 1 A -78.3450790192 0.642 0.8759 2 A -78.3421611249 0.722 0.9967 3 A -78.3377288311 0.842 0.2055 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3377288311 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1094.8 ( 18.2 MIN) TOTAL WALL CLOCK TIME= 1112.7 SECONDS, CPU UTILIZATION IS 98.39% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 1099.9 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1117.9 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1099.9 ( 18.3 MIN) TOTAL WALL CLOCK TIME= 1117.9 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870243 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 1105.3 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1123.2 SECONDS, CPU UTILIZATION IS 98.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1105.3 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1123.3 SECONDS, CPU UTILIZATION IS 98.40% ENERGY GAP= 0.0073501882 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.034197707 0.057762510 -0.005247359 2 C 0.115133487 -0.009810260 -0.007126100 3 H -0.029425325 -0.007177179 0.027644453 4 H -0.013788946 -0.007622110 -0.015099193 5 H -0.010997158 -0.026808324 0.006102426 6 H -0.026724351 -0.006344636 -0.006274228 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.047924219 0.050211706 -0.006608128 2 C 0.107893227 0.002286279 -0.033594435 3 H -0.017230487 -0.038985299 -0.010000924 4 H -0.020797792 0.020065088 0.014997981 5 H 0.011007369 -0.003871442 -0.016740290 6 H -0.032948097 -0.029706333 0.051945796 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.013726512 -0.007550803 -0.001360769 2 C -0.007240260 0.012096540 -0.026468336 3 H 0.012194837 -0.031808120 -0.037645377 4 H -0.007008846 0.027687198 0.030097174 5 H 0.022004527 0.022936882 -0.022842716 6 H -0.006223747 -0.023361696 0.058220024 ESTIMATED Y E_X E_Y E_Z 1 C -0.200670210 0.466311048 -0.057155496 2 C 0.737586535 -0.120976896 -0.087366753 3 H -0.164695536 -0.101057232 0.072528460 4 H -0.095787677 0.018415886 -0.025013635 5 H -0.059061241 -0.150326447 -0.017244511 6 H -0.217371872 -0.112366360 0.114251935 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.202776326 0.471205173 -0.057755367 2 C 0.745327808 -0.122246598 -0.088283703 3 H -0.166424083 -0.102117869 0.073289676 4 H -0.096793007 0.018609168 -0.025276164 5 H -0.059681113 -0.151904184 -0.017425499 6 H -0.219653279 -0.113545691 0.115451056 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 -0.041060963 0.053987108 -0.005927743 2 C 0.111513357 -0.003761991 -0.020360268 3 H -0.023327906 -0.023081239 0.008821764 4 H -0.017293369 0.006221489 -0.000050606 5 H 0.000005105 -0.015339883 -0.005318932 6 H -0.029836224 -0.018025485 0.022835784 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001928159 -0.001060659 -0.000191147 2 C -0.001017037 0.001699197 -0.003717998 3 H 0.001713005 -0.004468076 -0.005288034 4 H -0.000984530 0.003889212 0.004227740 5 H 0.003090969 0.003221936 -0.003208709 6 H -0.000874248 -0.003281610 0.008178148 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.009840604 -0.011481676 0.002507067 2 C 0.007114116 0.011403345 -0.003089799 3 H -0.001915180 -0.002890499 0.005184737 4 H -0.002308722 -0.001386841 -0.001867874 5 H 0.004519437 0.002085732 0.001252053 6 H 0.002430952 0.002269938 -0.003986184 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 -0.011768763 -0.012542335 0.002315921 2 C 0.006097079 0.013102542 -0.006807798 3 H -0.000202175 -0.007358575 -0.000103297 4 H -0.003293252 0.002502371 0.002359866 5 H 0.007610406 0.005307668 -0.001956656 6 H 0.001556705 -0.001011672 0.004191963 NSERCH= 41 ENERGY= -78.3377288 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0117688 -0.0125423 0.0023159 2 C 6.0 0.0060971 0.0131025 -0.0068078 3 H 1.0 -0.0002022 -0.0073586 -0.0001033 4 H 1.0 -0.0032933 0.0025024 0.0023599 5 H 1.0 0.0076104 0.0053077 -0.0019567 6 H 1.0 0.0015567 -0.0010117 0.0041920 MAXIMUM GRADIENT = 0.0131025 RMS GRADIENT = 0.0064299 NSERCH: 41 E= -78.3377288311 GRAD. MAX= 0.0131025 R.M.S.= 0.0064299 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0029143229 PREDICTED ENERGY CHANGE WAS -0.0010557797 RATIO= -2.760 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.941624 TRIM/QA LAMBDA FOR NON-TS MODES = -0.17862659 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 42 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0602560668 0.3526772998 -0.1559327177 C 6.0 -1.2680934563 0.0309873018 -0.0617237313 H 1.0 -1.7715006452 -0.7438134275 0.5888276945 H 1.0 -2.0678982265 0.5051149382 -0.6702296998 H 1.0 0.6699127385 0.3336147921 0.7370543482 H 1.0 0.1943035227 -0.7398689045 -0.4780888939 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3699899 * 2.2610380 * 2.1947162 * 1.0814206 * 2 C 1.3699899 * 0.0000000 1.1300231 * 1.1111994 * 2.1178994 * 3 H 2.2610380 * 1.1300231 * 0.0000000 1.7980264 * 2.6726994 * 4 H 2.1947162 * 1.1111994 * 1.7980264 * 0.0000000 3.0830942 5 H 1.0814206 * 2.1178994 * 2.6726994 * 3.0830942 0.0000000 6 H 1.1469135 * 1.7047534 * 2.2366744 * 2.5892971 * 1.6897173 * 6 H 1 C 1.1469135 * 2 C 1.7047534 * 3 H 2.2366744 * 4 H 2.5892971 * 5 H 1.6897173 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1105.3 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1123.3 SECONDS, CPU UTILIZATION IS 98.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1105.4 ( 18.4 MIN) TOTAL WALL CLOCK TIME= 1123.3 SECONDS, CPU UTILIZATION IS 98.40% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3689617168 -78.3689617168 0.006292192 0.003918128 2 1 -78.3691689180 -0.0002072012 0.002295729 0.001335706 3 2 -78.3691727306 -0.0000038126 0.001226108 0.001145611 4 3 -78.3691799363 -0.0000072057 0.000157885 0.000119299 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3692773272 -0.0000973909 0.000882032 0.000547855 6 5 -78.3692783549 -0.0000010278 0.000083718 0.000066658 7 6 -78.3692783711 -0.0000000162 0.000045193 0.000038714 8 7 -78.3692783767 -0.0000000057 0.000014191 0.000013154 9 8 -78.3692783782 -0.0000000014 0.000001895 0.000001189 10 9 -78.3692783782 -0.0000000000 0.000001094 0.000000367 11 10 -78.3692783782 0.0000000000 0.000000111 0.000000086 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3692783782 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3567344988 TOTAL ELECTRON NUMBER = 15.9999477541 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 1111.1 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1129.1 SECONDS, CPU UTILIZATION IS 98.41% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28863 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.671643 EV SYMMETRY OF STATE = A S-SQUARED = 1.5270 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.275474 8 -> 8 9 -0.052062 9 -> 8 18 -0.958473 9 -> 9 STATE # 2 ENERGY = 0.712862 EV SYMMETRY OF STATE = A S-SQUARED = 0.0735 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.072304 5 -> 8 6 0.147120 6 -> 8 7 0.154384 7 -> 8 9 0.959799 9 -> 8 18 -0.068085 9 -> 9 45 -0.050112 9 -> 12 54 -0.077809 9 -> 13 90 0.090238 9 -> 17 STATE # 3 ENERGY = 0.814699 EV SYMMETRY OF STATE = A S-SQUARED = 0.4790 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.958223 8 -> 8 9 -0.059016 9 -> 8 18 -0.271271 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3692783782 0.000 (REFERENCE STATE) 1 A -78.3445959394 0.672 1.5270 2 A -78.3430811679 0.713 0.0735 3 A -78.3393387335 0.815 0.4790 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3445959394 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1111.2 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1129.1 SECONDS, CPU UTILIZATION IS 98.41% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.71 TOTAL CPU TIME = 1115.9 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1133.9 SECONDS, CPU UTILIZATION IS 98.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1115.9 ( 18.6 MIN) TOTAL WALL CLOCK TIME= 1133.9 SECONDS, CPU UTILIZATION IS 98.42% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869587 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1121.2 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1139.2 SECONDS, CPU UTILIZATION IS 98.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1121.3 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1139.3 SECONDS, CPU UTILIZATION IS 98.42% BEGINNING GEOMETRY SEARCH POINT NSERCH= 42 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0602560668 0.3526772998 -0.1559327177 C 6.0 -1.2680934563 0.0309873018 -0.0617237313 H 1.0 -1.7715006452 -0.7438134275 0.5888276945 H 1.0 -2.0678982265 0.5051149382 -0.6702296998 H 1.0 0.6699127385 0.3336147921 0.7370543482 H 1.0 0.1943035227 -0.7398689045 -0.4780888939 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3699899 * 2.2610380 * 2.1947162 * 1.0814206 * 2 C 1.3699899 * 0.0000000 1.1300231 * 1.1111994 * 2.1178994 * 3 H 2.2610380 * 1.1300231 * 0.0000000 1.7980264 * 2.6726994 * 4 H 2.1947162 * 1.1111994 * 1.7980264 * 0.0000000 3.0830942 5 H 1.0814206 * 2.1178994 * 2.6726994 * 3.0830942 0.0000000 6 H 1.1469135 * 1.7047534 * 2.2366744 * 2.5892971 * 1.6897173 * 6 H 1 C 1.1469135 * 2 C 1.7047534 * 3 H 2.2366744 * 4 H 2.5892971 * 5 H 1.6897173 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1121.3 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1139.3 SECONDS, CPU UTILIZATION IS 98.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1121.3 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1139.3 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28863 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.671643 EV SYMMETRY OF STATE = A S-SQUARED = 1.5270 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.275474 8 -> 8 9 -0.052062 9 -> 8 18 -0.958473 9 -> 9 STATE # 2 ENERGY = 0.712862 EV SYMMETRY OF STATE = A S-SQUARED = 0.0735 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.072304 5 -> 8 6 0.147120 6 -> 8 7 0.154384 7 -> 8 9 0.959799 9 -> 8 18 -0.068085 9 -> 9 45 -0.050112 9 -> 12 54 -0.077809 9 -> 13 90 0.090238 9 -> 17 STATE # 3 ENERGY = 0.814699 EV SYMMETRY OF STATE = A S-SQUARED = 0.4790 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.958223 8 -> 8 9 -0.059016 9 -> 8 18 -0.271271 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3692783782 0.000 (REFERENCE STATE) 1 A -78.3445959394 0.672 1.5270 2 A -78.3430811679 0.713 0.0735 3 A -78.3393387335 0.815 0.4790 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3393387335 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1121.4 ( 18.7 MIN) TOTAL WALL CLOCK TIME= 1139.4 SECONDS, CPU UTILIZATION IS 98.42% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 1126.1 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1144.1 SECONDS, CPU UTILIZATION IS 98.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1126.1 ( 18.8 MIN) TOTAL WALL CLOCK TIME= 1144.1 SECONDS, CPU UTILIZATION IS 98.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869587 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1131.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1149.4 SECONDS, CPU UTILIZATION IS 98.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1131.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1149.5 SECONDS, CPU UTILIZATION IS 98.44% ENERGY GAP= 0.0052572059 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.036099931 0.083911668 -0.012442370 2 C 0.132036701 -0.021640426 -0.008104306 3 H -0.028573853 -0.015151587 0.012391720 4 H -0.017766511 0.002882244 -0.007638328 5 H -0.009321154 -0.028038840 -0.003137958 6 H -0.040275253 -0.021963059 0.018931242 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.036945398 0.091261879 -0.014759949 2 C 0.129433510 -0.025822918 -0.005135812 3 H -0.026227414 -0.012062060 0.011580827 4 H -0.015009383 0.001488283 -0.008717167 5 H -0.009084352 -0.031117152 -0.001243467 6 H -0.042166963 -0.023748032 0.018275569 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000845467 0.007350211 -0.002317579 2 C -0.002603191 -0.004182491 0.002968493 3 H 0.002346438 0.003089527 -0.000810893 4 H 0.002757128 -0.001393961 -0.001078839 5 H 0.000236802 -0.003078312 0.001894491 6 H -0.001891710 -0.001784973 -0.000655673 ESTIMATED Y E_X E_Y E_Z 1 C -0.083538544 0.130081679 -0.019655717 2 C 0.213391923 -0.017289544 -0.069638893 3 H -0.030474954 -0.082486831 -0.038976868 4 H -0.040617542 0.050570614 0.041226387 5 H 0.017695315 -0.008649488 -0.042348205 6 H -0.076456198 -0.072226431 0.129393296 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.241038711 0.375332377 -0.056713806 2 C 0.615712362 -0.049886545 -0.200933225 3 H -0.087931190 -0.238004141 -0.112462268 4 H -0.117196203 0.145914391 0.118952938 5 H 0.051057341 -0.024956879 -0.122189786 6 H -0.220603599 -0.208399202 0.373346147 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 -0.036522664 0.087586773 -0.013601159 2 C 0.130735106 -0.023731672 -0.006620059 3 H -0.027400634 -0.013606823 0.011986273 4 H -0.016387947 0.002185263 -0.008177748 5 H -0.009202753 -0.029577996 -0.002190713 6 H -0.041221108 -0.022855546 0.018603406 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000751504 0.006533335 -0.002060012 2 C -0.002313882 -0.003717664 0.002638585 3 H 0.002085664 0.002746168 -0.000720773 4 H 0.002450710 -0.001239042 -0.000958940 5 H 0.000210484 -0.002736200 0.001683944 6 H -0.001681472 -0.001586597 -0.000582804 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003110788 0.005117924 0.003011574 2 C 0.045877476 -0.001744518 0.013784128 3 H -0.022074109 0.012029282 0.031910532 4 H -0.008015148 -0.015251933 -0.022590932 5 H -0.017796509 -0.015187184 0.009910090 6 H -0.001102498 0.015036429 -0.036025392 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 0.002359284 0.011651259 0.000951562 2 C 0.043563594 -0.005462182 0.016422714 3 H -0.019988445 0.014775449 0.031189758 4 H -0.005564437 -0.016490974 -0.023549872 5 H -0.017586025 -0.017923384 0.011594034 6 H -0.002783970 0.013449832 -0.036608196 NSERCH= 42 ENERGY= -78.3393387 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0023593 0.0116513 0.0009516 2 C 6.0 0.0435636 -0.0054622 0.0164227 3 H 1.0 -0.0199884 0.0147754 0.0311898 4 H 1.0 -0.0055644 -0.0164910 -0.0235499 5 H 1.0 -0.0175860 -0.0179234 0.0115940 6 H 1.0 -0.0027840 0.0134498 -0.0366082 MAXIMUM GRADIENT = 0.0435636 RMS GRADIENT = 0.0198347 NSERCH: 42 E= -78.3393387335 GRAD. MAX= 0.0435636 R.M.S.= 0.0198347 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016099024 PREDICTED ENERGY CHANGE WAS -0.0008066230 RATIO= 1.996 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.162500 TRIM/QA LAMBDA FOR NON-TS MODES = -0.57345194 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 43 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0575131803 0.3431367852 -0.1556729820 C 6.0 -1.2781644600 0.0326040552 -0.0671111950 H 1.0 -1.7654538891 -0.7486389510 0.5801822384 H 1.0 -2.0675028227 0.5128419389 -0.6631697534 H 1.0 0.6748802010 0.3422780753 0.7338304670 H 1.0 0.1957077905 -0.7435099034 -0.4681517749 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3741574 * 2.2487032 * 2.1913571 * 1.0827554 * 2 C 1.3741574 * 0.0000000 1.1255134 * 1.0995314 * 2.1334922 * 3 H 2.2487032 * 1.1255134 * 0.0000000 1.7968004 * 2.6774873 * 4 H 2.1913571 * 1.0995314 * 1.7968004 * 0.0000000 3.0824286 5 H 1.0827554 * 2.1334922 * 2.6774873 * 3.0824286 0.0000000 6 H 1.1390969 * 1.7133260 * 2.2237773 * 2.5958764 * 1.6891723 * 6 H 1 C 1.1390969 * 2 C 1.7133260 * 3 H 2.2237773 * 4 H 2.5958764 * 5 H 1.6891723 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1131.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1149.5 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262746 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1131.5 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1149.5 SECONDS, CPU UTILIZATION IS 98.44% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3730816052 -78.3730816052 0.005673729 0.003211393 2 1 -78.3732283846 -0.0001467794 0.001733339 0.000788175 3 2 -78.3732314504 -0.0000030658 0.000842939 0.000680019 4 3 -78.3732331531 -0.0000017028 0.000131060 0.000121639 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3733975106 -0.0001643575 0.000833329 0.000629519 6 5 -78.3733985469 -0.0000010363 0.000098202 0.000080215 7 6 -78.3733985636 -0.0000000167 0.000061805 0.000054133 8 7 -78.3733985745 -0.0000000109 0.000014466 0.000013654 9 8 -78.3733985757 -0.0000000012 0.000002490 0.000001379 10 9 -78.3733985758 -0.0000000001 0.000001034 0.000000865 11 10 -78.3733985758 0.0000000000 0.000000144 0.000000092 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3733985758 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3597003982 TOTAL ELECTRON NUMBER = 15.9999734088 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.80 TOTAL CPU TIME = 1137.3 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1155.7 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28853 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.661858 EV SYMMETRY OF STATE = A S-SQUARED = 1.2383 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.160522 8 -> 8 9 0.260328 9 -> 8 18 0.948447 9 -> 9 STATE # 2 ENERGY = 0.772706 EV SYMMETRY OF STATE = A S-SQUARED = 0.7462 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.088935 6 -> 8 7 0.068913 7 -> 8 8 -0.837953 8 -> 8 9 0.524931 9 -> 8 STATE # 3 ENERGY = 0.905628 EV SYMMETRY OF STATE = A S-SQUARED = 0.0959 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062270 5 -> 8 6 -0.109168 6 -> 8 7 0.143446 7 -> 8 8 0.517624 8 -> 8 9 0.763634 9 -> 8 18 -0.311291 9 -> 9 54 0.064785 9 -> 13 90 0.073264 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3733985758 0.000 (REFERENCE STATE) 1 A -78.3490757336 0.662 1.2383 2 A -78.3450021412 0.773 0.7462 3 A -78.3401173566 0.906 0.0959 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3490757336 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1137.4 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1155.7 SECONDS, CPU UTILIZATION IS 98.41% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.68 TOTAL CPU TIME = 1142.1 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1160.7 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1142.1 ( 19.0 MIN) TOTAL WALL CLOCK TIME= 1160.7 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870323 WORDS. STEP CPU TIME = 5.32 TOTAL CPU TIME = 1147.4 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1166.0 SECONDS, CPU UTILIZATION IS 98.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1147.5 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1166.1 SECONDS, CPU UTILIZATION IS 98.40% BEGINNING GEOMETRY SEARCH POINT NSERCH= 43 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0575131803 0.3431367852 -0.1556729820 C 6.0 -1.2781644600 0.0326040552 -0.0671111950 H 1.0 -1.7654538891 -0.7486389510 0.5801822384 H 1.0 -2.0675028227 0.5128419389 -0.6631697534 H 1.0 0.6748802010 0.3422780753 0.7338304670 H 1.0 0.1957077905 -0.7435099034 -0.4681517749 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3741574 * 2.2487032 * 2.1913571 * 1.0827554 * 2 C 1.3741574 * 0.0000000 1.1255134 * 1.0995314 * 2.1334922 * 3 H 2.2487032 * 1.1255134 * 0.0000000 1.7968004 * 2.6774873 * 4 H 2.1913571 * 1.0995314 * 1.7968004 * 0.0000000 3.0824286 5 H 1.0827554 * 2.1334922 * 2.6774873 * 3.0824286 0.0000000 6 H 1.1390969 * 1.7133260 * 2.2237773 * 2.5958764 * 1.6891723 * 6 H 1 C 1.1390969 * 2 C 1.7133260 * 3 H 2.2237773 * 4 H 2.5958764 * 5 H 1.6891723 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1147.5 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1166.1 SECONDS, CPU UTILIZATION IS 98.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262746 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1147.5 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1166.1 SECONDS, CPU UTILIZATION IS 98.40% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28853 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.661858 EV SYMMETRY OF STATE = A S-SQUARED = 1.2383 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.160522 8 -> 8 9 0.260328 9 -> 8 18 0.948447 9 -> 9 STATE # 2 ENERGY = 0.772706 EV SYMMETRY OF STATE = A S-SQUARED = 0.7462 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.088935 6 -> 8 7 0.068913 7 -> 8 8 -0.837953 8 -> 8 9 0.524931 9 -> 8 STATE # 3 ENERGY = 0.905628 EV SYMMETRY OF STATE = A S-SQUARED = 0.0959 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062270 5 -> 8 6 -0.109168 6 -> 8 7 0.143446 7 -> 8 8 0.517624 8 -> 8 9 0.763634 9 -> 8 18 -0.311291 9 -> 9 54 0.064785 9 -> 13 90 0.073264 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3733985758 0.000 (REFERENCE STATE) 1 A -78.3490757336 0.662 1.2383 2 A -78.3450021412 0.773 0.7462 3 A -78.3401173566 0.906 0.0959 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3401173566 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1147.6 ( 19.1 MIN) TOTAL WALL CLOCK TIME= 1166.2 SECONDS, CPU UTILIZATION IS 98.40% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.07 TOTAL CPU TIME = 1152.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1171.3 SECONDS, CPU UTILIZATION IS 98.41% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1152.6 ( 19.2 MIN) TOTAL WALL CLOCK TIME= 1171.3 SECONDS, CPU UTILIZATION IS 98.41% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870323 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 1158.0 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1176.7 SECONDS, CPU UTILIZATION IS 98.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1158.1 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1176.7 SECONDS, CPU UTILIZATION IS 98.42% ENERGY GAP= 0.0089583770 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.028384020 0.075444418 -0.010796824 2 C 0.111953608 -0.021062777 -0.007889111 3 H -0.026172958 -0.008271187 0.017188122 4 H -0.010983783 -0.003780382 -0.008363505 5 H -0.009917314 -0.028763680 0.000986787 6 H -0.036495533 -0.013566393 0.008874531 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.016804486 0.007769909 0.004431497 2 C 0.040790395 0.006245579 -0.036465700 3 H -0.006035658 -0.032753749 -0.018423239 4 H -0.015018174 0.022368230 0.023873012 5 H 0.014256808 0.013998587 -0.021681664 6 H -0.017188885 -0.017628556 0.048266094 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.011579533 -0.067674509 0.015228321 2 C -0.071163212 0.027308355 -0.028576589 3 H 0.020137300 -0.024482562 -0.035611361 4 H -0.004034391 0.026148612 0.032236517 5 H 0.024174123 0.042762267 -0.022668451 6 H 0.019306648 -0.004062163 0.039391563 ESTIMATED Y E_X E_Y E_Z 1 C -0.103807871 0.025838484 0.023261370 2 C 0.372369890 0.068715808 -0.169213427 3 H -0.097624523 -0.190829612 -0.039061264 4 H -0.121782206 0.105735563 0.084902804 5 H 0.020689811 0.056567709 -0.104910933 6 H -0.069845101 -0.066027952 0.205021450 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.180543087 0.044938401 0.040456273 2 C 0.647627284 0.119510823 -0.294296706 3 H -0.169788982 -0.331891668 -0.067935516 4 H -0.211804127 0.183895737 0.147663316 5 H 0.035983807 0.098382798 -0.182461538 6 H -0.121474895 -0.114836092 0.356574171 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 -0.022594253 0.041607164 -0.003182663 2 C 0.076372002 -0.007408599 -0.022177406 3 H -0.016104308 -0.020512468 -0.000617559 4 H -0.013000978 0.009293924 0.007754754 5 H 0.002169747 -0.007382546 -0.010347438 6 H -0.026842209 -0.015597475 0.028570312 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001450699 -0.008478349 0.001907824 2 C -0.008915419 0.003421226 -0.003580112 3 H 0.002522827 -0.003067207 -0.004461437 4 H -0.000505434 0.003275932 0.004038632 5 H 0.003028565 0.005357312 -0.002839933 6 H 0.002418762 -0.000508913 0.004935026 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.002060052 0.015137634 -0.001908707 2 C -0.007052479 -0.009472441 -0.004347638 3 H 0.006255157 0.002147913 -0.006066283 4 H 0.005280737 0.000886171 0.004708723 5 H 0.006806759 -0.002395778 -0.000925266 6 H -0.009230122 -0.006303499 0.008539170 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 -0.000609353 0.006659284 -0.000000883 2 C -0.015967898 -0.006051215 -0.007927750 3 H 0.008777984 -0.000919294 -0.010527720 4 H 0.004775304 0.004162102 0.008747355 5 H 0.009835324 0.002961534 -0.003765198 6 H -0.006811360 -0.006812412 0.013474196 NSERCH= 43 ENERGY= -78.3401174 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006094 0.0066593 -0.0000009 2 C 6.0 -0.0159679 -0.0060512 -0.0079278 3 H 1.0 0.0087780 -0.0009193 -0.0105277 4 H 1.0 0.0047753 0.0041621 0.0087474 5 H 1.0 0.0098353 0.0029615 -0.0037652 6 H 1.0 -0.0068114 -0.0068124 0.0134742 MAXIMUM GRADIENT = 0.0159679 RMS GRADIENT = 0.0078123 NSERCH: 43 E= -78.3401173566 GRAD. MAX= 0.0159679 R.M.S.= 0.0078123 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007786232 PREDICTED ENERGY CHANGE WAS -0.0027083899 RATIO= 0.287 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.073152 TRIM/QA LAMBDA FOR NON-TS MODES = -0.37016865 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 44 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0592593292 0.3425745405 -0.1583128991 C 6.0 -1.2669696554 0.0382003533 -0.0579389444 H 1.0 -1.7739821739 -0.7477086366 0.5862959091 H 1.0 -2.0738925673 0.5103811850 -0.6684974242 H 1.0 0.6671927665 0.3395249199 0.7363072972 H 1.0 0.2053723008 -0.7442603622 -0.4779469386 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3644053 * 2.2591888 * 2.1997237 * 1.0816366 * 2 C 1.3644053 * 0.0000000 1.1356730 * 1.1166293 * 2.1124885 * 3 H 2.2591888 * 1.1356730 * 0.0000000 1.8020107 * 2.6765491 * 4 H 2.1997237 * 1.1166293 * 1.8020107 * 0.0000000 3.0848366 5 H 1.0816366 * 2.1124885 * 2.6765491 * 3.0848366 0.0000000 6 H 1.1422456 * 1.7194308 * 2.2473248 * 2.6087321 * 1.6918280 * 6 H 1 C 1.1422456 * 2 C 1.7194308 * 3 H 2.2473248 * 4 H 2.6087321 * 5 H 1.6918280 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1158.1 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1176.7 SECONDS, CPU UTILIZATION IS 98.42% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1158.1 ( 19.3 MIN) TOTAL WALL CLOCK TIME= 1176.7 SECONDS, CPU UTILIZATION IS 98.42% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3708705556 -78.3708705556 0.006146304 0.004118603 2 1 -78.3710615627 -0.0001910071 0.002999169 0.001916476 3 2 -78.3710735397 -0.0000119770 0.001285383 0.001223067 4 3 -78.3710824141 -0.0000088744 0.000236172 0.000173074 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3711742168 -0.0000918027 0.000821577 0.000615515 6 5 -78.3711751955 -0.0000009787 0.000087694 0.000065754 7 6 -78.3711752108 -0.0000000153 0.000039539 0.000026549 8 7 -78.3711752136 -0.0000000027 0.000013231 0.000011644 9 8 -78.3711752145 -0.0000000009 0.000002412 0.000001597 10 9 -78.3711752145 0.0000000000 0.000000723 0.000000576 11 10 -78.3711752145 -0.0000000000 0.000000153 0.000000116 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3711752145 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3568954119 TOTAL ELECTRON NUMBER = 15.9999645344 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.76 TOTAL CPU TIME = 1163.9 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1182.5 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28866 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.668875 EV SYMMETRY OF STATE = A S-SQUARED = 1.4753 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.254833 8 -> 8 9 -0.120088 9 -> 8 18 -0.957667 9 -> 9 STATE # 2 ENERGY = 0.782888 EV SYMMETRY OF STATE = A S-SQUARED = 0.3112 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.058630 5 -> 8 6 0.135866 6 -> 8 7 -0.109649 7 -> 8 8 -0.547472 8 -> 8 9 0.805466 9 -> 8 54 -0.063653 9 -> 13 90 -0.075147 9 -> 17 STATE # 3 ENERGY = 0.815642 EV SYMMETRY OF STATE = A S-SQUARED = 0.2921 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.069736 6 -> 8 7 -0.095760 7 -> 8 8 0.794511 8 -> 8 9 0.514891 9 -> 8 18 -0.279820 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3711752145 0.000 (REFERENCE STATE) 1 A -78.3465945199 0.669 1.4753 2 A -78.3424046188 0.783 0.3112 3 A -78.3412009337 0.816 0.2921 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3465945199 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1163.9 ( 19.4 MIN) TOTAL WALL CLOCK TIME= 1182.6 SECONDS, CPU UTILIZATION IS 98.42% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.64 TOTAL CPU TIME = 1168.6 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1187.2 SECONDS, CPU UTILIZATION IS 98.43% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1168.6 ( 19.5 MIN) TOTAL WALL CLOCK TIME= 1187.2 SECONDS, CPU UTILIZATION IS 98.43% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870419 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1173.9 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1192.6 SECONDS, CPU UTILIZATION IS 98.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1174.0 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1192.6 SECONDS, CPU UTILIZATION IS 98.44% BEGINNING GEOMETRY SEARCH POINT NSERCH= 44 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0592593292 0.3425745405 -0.1583128991 C 6.0 -1.2669696554 0.0382003533 -0.0579389444 H 1.0 -1.7739821739 -0.7477086366 0.5862959091 H 1.0 -2.0738925673 0.5103811850 -0.6684974242 H 1.0 0.6671927665 0.3395249199 0.7363072972 H 1.0 0.2053723008 -0.7442603622 -0.4779469386 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3644053 * 2.2591888 * 2.1997237 * 1.0816366 * 2 C 1.3644053 * 0.0000000 1.1356730 * 1.1166293 * 2.1124885 * 3 H 2.2591888 * 1.1356730 * 0.0000000 1.8020107 * 2.6765491 * 4 H 2.1997237 * 1.1166293 * 1.8020107 * 0.0000000 3.0848366 5 H 1.0816366 * 2.1124885 * 2.6765491 * 3.0848366 0.0000000 6 H 1.1422456 * 1.7194308 * 2.2473248 * 2.6087321 * 1.6918280 * 6 H 1 C 1.1422456 * 2 C 1.7194308 * 3 H 2.2473248 * 4 H 2.6087321 * 5 H 1.6918280 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1174.0 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1192.6 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262745 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1174.0 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1192.6 SECONDS, CPU UTILIZATION IS 98.44% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28866 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.668875 EV SYMMETRY OF STATE = A S-SQUARED = 1.4753 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.254833 8 -> 8 9 -0.120088 9 -> 8 18 -0.957667 9 -> 9 STATE # 2 ENERGY = 0.782888 EV SYMMETRY OF STATE = A S-SQUARED = 0.3112 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.058630 5 -> 8 6 0.135866 6 -> 8 7 -0.109649 7 -> 8 8 -0.547472 8 -> 8 9 0.805466 9 -> 8 54 -0.063653 9 -> 13 90 -0.075147 9 -> 17 STATE # 3 ENERGY = 0.815642 EV SYMMETRY OF STATE = A S-SQUARED = 0.2921 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.069736 6 -> 8 7 -0.095760 7 -> 8 8 0.794511 8 -> 8 9 0.514891 9 -> 8 18 -0.279820 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3711752145 0.000 (REFERENCE STATE) 1 A -78.3465945199 0.669 1.4753 2 A -78.3424046188 0.783 0.3112 3 A -78.3412009337 0.816 0.2921 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3412009337 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1174.1 ( 19.6 MIN) TOTAL WALL CLOCK TIME= 1192.7 SECONDS, CPU UTILIZATION IS 98.44% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.10 TOTAL CPU TIME = 1179.2 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1197.8 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1179.2 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1197.8 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870419 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 1184.5 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1203.2 SECONDS, CPU UTILIZATION IS 98.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1184.6 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1203.2 SECONDS, CPU UTILIZATION IS 98.45% ENERGY GAP= 0.0053935863 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.039735685 0.079521385 -0.011925069 2 C 0.138111056 -0.019043108 -0.007039414 3 H -0.029806991 -0.015480657 0.015323613 4 H -0.020058866 0.002285222 -0.010591251 5 H -0.010108708 -0.028130346 -0.001696671 6 H -0.038400806 -0.019152496 0.015928792 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.038415525 0.050520441 -0.008281605 2 C 0.102332978 -0.004564793 -0.024331511 3 H -0.016605562 -0.035097759 -0.012347184 4 H -0.022622670 0.021599618 0.011982865 5 H 0.007394910 -0.003400207 -0.016981091 6 H -0.032084130 -0.029057301 0.049958526 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001320159 -0.029000944 0.003643464 2 C -0.035778078 0.014478315 -0.017292098 3 H 0.013201429 -0.019617102 -0.027670796 4 H -0.002563804 0.019314397 0.022574116 5 H 0.017503617 0.024730139 -0.015284420 6 H 0.006316677 -0.009904806 0.034029734 ESTIMATED Y E_X E_Y E_Z 1 C 0.187323131 -0.121824006 -0.021290070 2 C -0.706332220 -0.083408657 0.250275799 3 H 0.186897837 0.291235635 0.024099183 4 H 0.199309594 -0.146764789 -0.104803140 5 H -0.006600059 -0.045124093 0.149422568 6 H 0.139401717 0.105885910 -0.297704341 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.191671497 -0.124651929 -0.021784280 2 C -0.722728440 -0.085344838 0.256085497 3 H 0.191236331 0.297996142 0.024658601 4 H 0.203936204 -0.150171667 -0.107235954 5 H -0.006753267 -0.046171567 0.152891142 6 H 0.142637674 0.108343859 -0.304615006 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 -0.039075605 0.065020913 -0.010103337 2 C 0.120222017 -0.011803950 -0.015685462 3 H -0.023206276 -0.025289208 0.001488215 4 H -0.021340768 0.011942420 0.000695807 5 H -0.001356899 -0.015765276 -0.009338881 6 H -0.035242468 -0.024104899 0.032943659 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000166603 -0.003659897 0.000459802 2 C -0.004515167 0.001827153 -0.002182250 3 H 0.001666010 -0.002475664 -0.003492034 4 H -0.000323550 0.002437462 0.002848836 5 H 0.002208943 0.003120925 -0.001928882 6 H 0.000797160 -0.001249979 0.004294527 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.011019821 0.028059046 -0.010769134 2 C -0.006050463 -0.014276545 0.009125787 3 H 0.012689413 0.003918469 -0.013417746 4 H 0.005871054 0.003494012 0.000503282 5 H 0.009326268 -0.005865396 0.002175258 6 H -0.010816451 -0.015329586 0.012382553 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 -0.010853218 0.024399148 -0.010309332 2 C -0.010565629 -0.012449392 0.006943537 3 H 0.014355423 0.001442806 -0.016909779 4 H 0.005547504 0.005931474 0.003352118 5 H 0.011535211 -0.002744471 0.000246375 6 H -0.010019291 -0.016579565 0.016677080 NSERCH= 44 ENERGY= -78.3412009 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0108532 0.0243991 -0.0103093 2 C 6.0 -0.0105656 -0.0124494 0.0069435 3 H 1.0 0.0143554 0.0014428 -0.0169098 4 H 1.0 0.0055475 0.0059315 0.0033521 5 H 1.0 0.0115352 -0.0027445 0.0002464 6 H 1.0 -0.0100193 -0.0165796 0.0166771 MAXIMUM GRADIENT = 0.0243991 RMS GRADIENT = 0.0117841 NSERCH: 44 E= -78.3412009337 GRAD. MAX= 0.0243991 R.M.S.= 0.0117841 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010835770 PREDICTED ENERGY CHANGE WAS -0.0012217817 RATIO= 0.887 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.137857 TRIM/QA LAMBDA FOR NON-TS MODES = -0.20885468 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 45 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0665371108 0.3352358657 -0.1597048135 C 6.0 -1.2568508421 0.0449906352 -0.0515144727 H 1.0 -1.7888627994 -0.7444045841 0.5942727229 H 1.0 -2.0863216917 0.5076619643 -0.6709856341 H 1.0 0.6579694537 0.3385631932 0.7390829087 H 1.0 0.2245087687 -0.7433350743 -0.4912437114 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3591553 * 2.2752175 * 2.2194458 * 1.0759287 * 2 C 1.3591553 * 0.0000000 1.1503141 * 1.1339450 * 2.0923111 * 3 H 2.2752175 * 1.1503141 * 0.0000000 1.8047247 * 2.6796972 * 4 H 2.2194458 * 1.1339450 * 1.8047247 * 0.0000000 3.0899873 5 H 1.0759287 * 2.0923111 * 2.6796972 * 3.0899873 0.0000000 6 H 1.1393807 * 1.7347177 * 2.2873592 * 2.6338637 * 1.6947258 * 6 H 1 C 1.1393807 * 2 C 1.7347177 * 3 H 2.2873592 * 4 H 2.6338637 * 5 H 1.6947258 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1184.6 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1203.2 SECONDS, CPU UTILIZATION IS 98.45% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262731 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1184.6 ( 19.7 MIN) TOTAL WALL CLOCK TIME= 1203.3 SECONDS, CPU UTILIZATION IS 98.45% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3702440281 -78.3702440281 0.009662589 0.004919634 2 1 -78.3704604615 -0.0002164335 0.004043717 0.003211374 3 2 -78.3704969233 -0.0000364617 0.001328276 0.001604945 4 3 -78.3705090802 -0.0000121569 0.000264002 0.000206607 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3705269038 -0.0000178236 0.000748469 0.000620509 6 5 -78.3705278312 -0.0000009273 0.000102349 0.000056937 7 6 -78.3705278443 -0.0000000131 0.000052275 0.000041954 8 7 -78.3705278498 -0.0000000055 0.000013681 0.000011855 9 8 -78.3705278504 -0.0000000006 0.000002872 0.000002000 10 9 -78.3705278503 0.0000000001 0.000000970 0.000000840 11 10 -78.3705278503 -0.0000000000 0.000000212 0.000000109 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3705278503 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3540233497 TOTAL ELECTRON NUMBER = 15.9999638005 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.76 TOTAL CPU TIME = 1190.4 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1209.0 SECONDS, CPU UTILIZATION IS 98.46% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28883 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.668905 EV SYMMETRY OF STATE = A S-SQUARED = 1.4088 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.223425 8 -> 8 9 -0.149559 9 -> 8 18 -0.961016 9 -> 9 STATE # 2 ENERGY = 0.761079 EV SYMMETRY OF STATE = A S-SQUARED = 0.5251 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.081474 6 -> 8 7 0.090590 7 -> 8 8 -0.789779 8 -> 8 9 0.583641 9 -> 8 18 0.085872 9 -> 9 54 -0.050205 9 -> 13 90 -0.053156 9 -> 17 STATE # 3 ENERGY = 0.851228 EV SYMMETRY OF STATE = A S-SQUARED = 0.1440 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062267 5 -> 8 6 0.136791 6 -> 8 7 -0.085148 7 -> 8 8 -0.567459 8 -> 8 9 -0.752563 9 -> 8 18 0.256640 9 -> 9 45 -0.052510 9 -> 12 54 0.060905 9 -> 13 90 0.071135 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3705278503 0.000 (REFERENCE STATE) 1 A -78.3459460450 0.669 1.4088 2 A -78.3425587004 0.761 0.5251 3 A -78.3392457915 0.851 0.1440 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3459460450 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1190.4 ( 19.8 MIN) TOTAL WALL CLOCK TIME= 1209.1 SECONDS, CPU UTILIZATION IS 98.46% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.65 TOTAL CPU TIME = 1195.1 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1214.1 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1195.1 ( 19.9 MIN) TOTAL WALL CLOCK TIME= 1214.1 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2871411 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 1200.5 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1220.0 SECONDS, CPU UTILIZATION IS 98.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1200.5 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1220.0 SECONDS, CPU UTILIZATION IS 98.40% BEGINNING GEOMETRY SEARCH POINT NSERCH= 45 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0665371108 0.3352358657 -0.1597048135 C 6.0 -1.2568508421 0.0449906352 -0.0515144727 H 1.0 -1.7888627994 -0.7444045841 0.5942727229 H 1.0 -2.0863216917 0.5076619643 -0.6709856341 H 1.0 0.6579694537 0.3385631932 0.7390829087 H 1.0 0.2245087687 -0.7433350743 -0.4912437114 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3591553 * 2.2752175 * 2.2194458 * 1.0759287 * 2 C 1.3591553 * 0.0000000 1.1503141 * 1.1339450 * 2.0923111 * 3 H 2.2752175 * 1.1503141 * 0.0000000 1.8047247 * 2.6796972 * 4 H 2.2194458 * 1.1339450 * 1.8047247 * 0.0000000 3.0899873 5 H 1.0759287 * 2.0923111 * 2.6796972 * 3.0899873 0.0000000 6 H 1.1393807 * 1.7347177 * 2.2873592 * 2.6338637 * 1.6947258 * 6 H 1 C 1.1393807 * 2 C 1.7347177 * 3 H 2.2873592 * 4 H 2.6338637 * 5 H 1.6947258 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1200.5 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1220.0 SECONDS, CPU UTILIZATION IS 98.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262731 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1200.5 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1220.1 SECONDS, CPU UTILIZATION IS 98.40% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28883 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.668905 EV SYMMETRY OF STATE = A S-SQUARED = 1.4088 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.223425 8 -> 8 9 -0.149559 9 -> 8 18 -0.961016 9 -> 9 STATE # 2 ENERGY = 0.761079 EV SYMMETRY OF STATE = A S-SQUARED = 0.5251 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.081474 6 -> 8 7 0.090590 7 -> 8 8 -0.789779 8 -> 8 9 0.583641 9 -> 8 18 0.085872 9 -> 9 54 -0.050205 9 -> 13 90 -0.053156 9 -> 17 STATE # 3 ENERGY = 0.851228 EV SYMMETRY OF STATE = A S-SQUARED = 0.1440 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 -0.062267 5 -> 8 6 0.136791 6 -> 8 7 -0.085148 7 -> 8 8 -0.567459 8 -> 8 9 -0.752563 9 -> 8 18 0.256640 9 -> 9 45 -0.052510 9 -> 12 54 0.060905 9 -> 13 90 0.071135 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3705278503 0.000 (REFERENCE STATE) 1 A -78.3459460450 0.669 1.4088 2 A -78.3425587004 0.761 0.5251 3 A -78.3392457915 0.851 0.1440 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3392457915 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1200.6 ( 20.0 MIN) TOTAL WALL CLOCK TIME= 1220.1 SECONDS, CPU UTILIZATION IS 98.40% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.15 TOTAL CPU TIME = 1205.8 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1225.3 SECONDS, CPU UTILIZATION IS 98.41% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1205.8 ( 20.1 MIN) TOTAL WALL CLOCK TIME= 1225.3 SECONDS, CPU UTILIZATION IS 98.41% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2871411 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 1211.1 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1230.7 SECONDS, CPU UTILIZATION IS 98.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1211.2 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1230.7 SECONDS, CPU UTILIZATION IS 98.41% ENERGY GAP= 0.0067002536 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.042460745 0.075289687 -0.008920951 2 C 0.154039146 -0.013236001 -0.010531095 3 H -0.033087218 -0.025935862 0.011082648 4 H -0.030140635 0.009820570 -0.008807889 5 H -0.009676260 -0.022473983 -0.008756647 6 H -0.038674288 -0.023464412 0.025933934 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.007900572 0.021410281 0.009795091 2 C 0.080952808 -0.007071414 0.005951719 3 H -0.026769270 0.004646377 0.031514322 4 H -0.019382858 -0.009287129 -0.024722934 5 H -0.018099718 -0.017774753 0.004194955 6 H -0.008800390 0.008076639 -0.026733153 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.034560174 -0.053879407 0.018716042 2 C -0.073086338 0.006164587 0.016482815 3 H 0.006317948 0.030582239 0.020431674 4 H 0.010757777 -0.019107700 -0.015915046 5 H -0.008423458 0.004699229 0.012951602 6 H 0.029873898 0.031541051 -0.052667088 ESTIMATED Y E_X E_Y E_Z 1 C 0.011351334 -0.290451897 0.036866775 2 C -0.352605260 0.146488076 -0.176507429 3 H 0.130863216 -0.200314894 -0.278574112 4 H -0.027838770 0.195783604 0.228139660 5 H 0.176127691 0.249211911 -0.155275512 6 H 0.062101789 -0.100716800 0.345350618 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.013201826 -0.337801297 0.042876788 2 C -0.410086886 0.170368528 -0.205281628 3 H 0.152196507 -0.232970180 -0.323987197 4 H -0.032377040 0.227700201 0.265330933 5 H 0.204839985 0.289838377 -0.180588489 6 H 0.072225608 -0.117135629 0.401649593 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 -0.025180658 0.048349984 0.000437070 2 C 0.117495977 -0.010153707 -0.002289688 3 H -0.029928244 -0.010644743 0.021298485 4 H -0.024761746 0.000266721 -0.016765411 5 H -0.013887989 -0.020124368 -0.002280846 6 H -0.023737339 -0.007693887 -0.000399609 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.003536673 -0.005513684 0.001915283 2 C -0.007479202 0.000630846 0.001686749 3 H 0.000646540 0.003129596 0.002090851 4 H 0.001100884 -0.001955363 -0.001628647 5 H -0.000862004 0.000480890 0.001325386 6 H 0.003057109 0.003227715 -0.005389622 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.002536842 -0.022742322 0.018587567 2 C 0.025291199 0.009557171 -0.007666087 3 H -0.011696670 -0.007620242 0.008523408 4 H -0.019340754 0.005596454 -0.005674946 5 H -0.002357330 0.008960766 -0.008200449 6 H 0.005566712 0.006248174 -0.005569493 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 0.006073516 -0.028256006 0.020502850 2 C 0.017811997 0.010188016 -0.005979338 3 H -0.011050130 -0.004490646 0.010614259 4 H -0.018239870 0.003641091 -0.007303593 5 H -0.003219334 0.009441656 -0.006875062 6 H 0.008623821 0.009475889 -0.010959115 NSERCH= 45 ENERGY= -78.3392458 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0060735 -0.0282560 0.0205029 2 C 6.0 0.0178120 0.0101880 -0.0059793 3 H 1.0 -0.0110501 -0.0044906 0.0106143 4 H 1.0 -0.0182399 0.0036411 -0.0073036 5 H 1.0 -0.0032193 0.0094417 -0.0068751 6 H 1.0 0.0086238 0.0094759 -0.0109591 MAXIMUM GRADIENT = 0.0282560 RMS GRADIENT = 0.0124672 NSERCH: 45 E= -78.3392457915 GRAD. MAX= 0.0282560 R.M.S.= 0.0124672 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0019551422 PREDICTED ENERGY CHANGE WAS -0.0018067590 RATIO= -1.082 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.436396 TRIM/QA LAMBDA FOR NON-TS MODES = -0.75822308 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 46 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0606794696 0.3479663666 -0.1688829992 C 6.0 -1.2648261537 0.0392016014 -0.0484843605 H 1.0 -1.7808001594 -0.7410006750 0.5885776802 H 1.0 -2.0771966586 0.5064304497 -0.6682328969 H 1.0 0.6595889082 0.3339416821 0.7427489530 H 1.0 0.2195345939 -0.7478274250 -0.4858193766 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3663077 * 2.2695028 * 2.2011305 * 1.0908538 * 2 C 1.3663077 * 0.0000000 1.1317212 * 1.1235377 * 2.1014983 * 3 H 2.2695028 * 1.1317212 * 0.0000000 1.7954131 * 2.6710988 * 4 H 2.2011305 * 1.1235377 * 1.7954131 * 0.0000000 3.0839289 5 H 1.0908538 * 2.1014983 * 2.6710988 * 3.0839289 0.0000000 6 H 1.1517151 * 1.7360885 * 2.2706199 * 2.6232445 * 1.6950671 * 6 H 1 C 1.1517151 * 2 C 1.7360885 * 3 H 2.2706199 * 4 H 2.6232445 * 5 H 1.6950671 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1211.2 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1230.7 SECONDS, CPU UTILIZATION IS 98.41% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262746 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1211.2 ( 20.2 MIN) TOTAL WALL CLOCK TIME= 1230.7 SECONDS, CPU UTILIZATION IS 98.41% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3698393624 -78.3698393624 0.013964181 0.006096033 2 1 -78.3700447209 -0.0002053584 0.004954915 0.004013025 3 2 -78.3701024043 -0.0000576835 0.001452468 0.001493064 4 3 -78.3701159776 -0.0000135732 0.000200115 0.000188973 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3701746604 -0.0000586828 0.000824556 0.000550800 6 5 -78.3701756099 -0.0000009495 0.000075143 0.000063754 7 6 -78.3701756257 -0.0000000158 0.000035846 0.000030118 8 7 -78.3701756284 -0.0000000027 0.000013342 0.000013588 9 8 -78.3701756299 -0.0000000014 0.000001637 0.000000785 10 9 -78.3701756299 -0.0000000000 0.000000498 0.000000110 11 10 -78.3701756299 -0.0000000000 0.000000067 0.000000044 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3701756299 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3524529673 TOTAL ELECTRON NUMBER = 15.9999564697 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 1217.0 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1236.5 SECONDS, CPU UTILIZATION IS 98.42% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28870 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.667076 EV SYMMETRY OF STATE = A S-SQUARED = 1.3491 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.205591 8 -> 8 9 0.210635 9 -> 8 18 0.952594 9 -> 9 STATE # 2 ENERGY = 0.733019 EV SYMMETRY OF STATE = A S-SQUARED = 0.3539 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.059016 5 -> 8 6 -0.139053 6 -> 8 7 0.131296 7 -> 8 8 0.431039 8 -> 8 9 -0.862129 9 -> 8 18 0.111914 9 -> 9 54 0.073180 9 -> 13 90 0.081330 9 -> 17 STATE # 3 ENERGY = 0.822267 EV SYMMETRY OF STATE = A S-SQUARED = 0.3764 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.081036 6 -> 8 8 -0.876251 8 -> 8 9 -0.374338 9 -> 8 18 0.277183 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3701756299 0.000 (REFERENCE STATE) 1 A -78.3456610412 0.667 1.3491 2 A -78.3432376858 0.733 0.3539 3 A -78.3399578634 0.822 0.3764 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3456610412 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1217.0 ( 20.3 MIN) TOTAL WALL CLOCK TIME= 1236.6 SECONDS, CPU UTILIZATION IS 98.42% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.70 TOTAL CPU TIME = 1221.7 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1241.3 SECONDS, CPU UTILIZATION IS 98.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1221.7 ( 20.4 MIN) TOTAL WALL CLOCK TIME= 1241.3 SECONDS, CPU UTILIZATION IS 98.42% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870819 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1227.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1246.6 SECONDS, CPU UTILIZATION IS 98.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1227.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1246.7 SECONDS, CPU UTILIZATION IS 98.43% BEGINNING GEOMETRY SEARCH POINT NSERCH= 46 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0606794696 0.3479663666 -0.1688829992 C 6.0 -1.2648261537 0.0392016014 -0.0484843605 H 1.0 -1.7808001594 -0.7410006750 0.5885776802 H 1.0 -2.0771966586 0.5064304497 -0.6682328969 H 1.0 0.6595889082 0.3339416821 0.7427489530 H 1.0 0.2195345939 -0.7478274250 -0.4858193766 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3663077 * 2.2695028 * 2.2011305 * 1.0908538 * 2 C 1.3663077 * 0.0000000 1.1317212 * 1.1235377 * 2.1014983 * 3 H 2.2695028 * 1.1317212 * 0.0000000 1.7954131 * 2.6710988 * 4 H 2.2011305 * 1.1235377 * 1.7954131 * 0.0000000 3.0839289 5 H 1.0908538 * 2.1014983 * 2.6710988 * 3.0839289 0.0000000 6 H 1.1517151 * 1.7360885 * 2.2706199 * 2.6232445 * 1.6950671 * 6 H 1 C 1.1517151 * 2 C 1.7360885 * 3 H 2.2706199 * 4 H 2.6232445 * 5 H 1.6950671 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1227.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1246.7 SECONDS, CPU UTILIZATION IS 98.43% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262746 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1227.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1246.7 SECONDS, CPU UTILIZATION IS 98.43% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28870 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.667076 EV SYMMETRY OF STATE = A S-SQUARED = 1.3491 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.205591 8 -> 8 9 0.210635 9 -> 8 18 0.952594 9 -> 9 STATE # 2 ENERGY = 0.733019 EV SYMMETRY OF STATE = A S-SQUARED = 0.3539 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 5 0.059016 5 -> 8 6 -0.139053 6 -> 8 7 0.131296 7 -> 8 8 0.431039 8 -> 8 9 -0.862129 9 -> 8 18 0.111914 9 -> 9 54 0.073180 9 -> 13 90 0.081330 9 -> 17 STATE # 3 ENERGY = 0.822267 EV SYMMETRY OF STATE = A S-SQUARED = 0.3764 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.081036 6 -> 8 8 -0.876251 8 -> 8 9 -0.374338 9 -> 8 18 0.277183 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3701756299 0.000 (REFERENCE STATE) 1 A -78.3456610412 0.667 1.3491 2 A -78.3432376858 0.733 0.3539 3 A -78.3399578634 0.822 0.3764 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3399578634 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1227.2 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1246.8 SECONDS, CPU UTILIZATION IS 98.43% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 1232.4 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1251.9 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1232.4 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1251.9 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870819 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 1237.7 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1257.3 SECONDS, CPU UTILIZATION IS 98.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1237.8 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1257.3 SECONDS, CPU UTILIZATION IS 98.44% ENERGY GAP= 0.0057031778 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.042412425 0.080834650 -0.018774408 2 C 0.135952164 -0.018680820 -0.007497099 3 H -0.028239499 -0.021990476 0.004348343 4 H -0.024776189 0.010436251 -0.004891696 5 H -0.003610811 -0.021721586 -0.002022545 6 H -0.036913240 -0.028878019 0.028837405 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.032122762 0.078457982 -0.014673903 2 C 0.120812403 -0.026443328 0.007746947 3 H -0.029013115 0.001585842 0.023770900 4 H -0.016798557 -0.006448528 -0.021544167 5 H -0.013700199 -0.033249536 0.011254300 6 H -0.029177769 -0.013902432 -0.006554077 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.010289663 -0.002376668 0.004100505 2 C -0.015139761 -0.007762508 0.015244046 3 H -0.000773616 0.023576318 0.019422556 4 H 0.007977632 -0.016884780 -0.016652471 5 H -0.010089388 -0.011527951 0.013276845 6 H 0.007735470 0.014975587 -0.035391481 ESTIMATED Y E_X E_Y E_Z 1 C -0.176922162 0.517281695 -0.123006846 2 C 0.665044029 -0.159445832 0.076668172 3 H -0.146354250 0.029665146 0.147956843 4 H -0.027299175 -0.081058405 -0.125117649 5 H -0.115246481 -0.243307805 0.074922782 6 H -0.199221961 -0.063134799 -0.051423301 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.178793956 0.522754413 -0.124308229 2 C 0.672080038 -0.161132731 0.077479303 3 H -0.147902643 0.029978996 0.149522191 4 H -0.027587994 -0.081915983 -0.126441365 5 H -0.116465762 -0.245881944 0.075715448 6 H -0.201329683 -0.063802750 -0.051967348 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 -0.037267594 0.079646316 -0.016724156 2 C 0.128382283 -0.022562074 0.000124924 3 H -0.028626307 -0.010202317 0.014059621 4 H -0.020787373 0.001993862 -0.013217932 5 H -0.008655505 -0.027485561 0.004615878 6 H -0.033045504 -0.021390226 0.011141664 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.001820246 -0.000420434 0.000725381 2 C -0.002678230 -0.001373191 0.002696678 3 H -0.000136853 0.004170661 0.003435858 4 H 0.001411246 -0.002986925 -0.002945829 5 H -0.001784817 -0.002039299 0.002348679 6 H 0.001368408 0.002649188 -0.006260768 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000927731 -0.007692960 0.006457508 2 C 0.007847035 -0.001438628 -0.002175588 3 H -0.004902365 0.000972614 0.002797875 4 H -0.010819035 0.003902079 -0.003850239 5 H 0.003555719 0.004964519 0.001261989 6 H 0.005246376 -0.000707623 -0.004491544 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 0.000892515 -0.008113394 0.007182889 2 C 0.005168805 -0.002811819 0.000521090 3 H -0.005039218 0.005143274 0.006233733 4 H -0.009407789 0.000915154 -0.006796068 5 H 0.001770903 0.002925219 0.003610668 6 H 0.006614784 0.001941565 -0.010752312 NSERCH= 46 ENERGY= -78.3399579 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0008925 -0.0081134 0.0071829 2 C 6.0 0.0051688 -0.0028118 0.0005211 3 H 1.0 -0.0050392 0.0051433 0.0062337 4 H 1.0 -0.0094078 0.0009152 -0.0067961 5 H 1.0 0.0017709 0.0029252 0.0036107 6 H 1.0 0.0066148 0.0019416 -0.0107523 MAXIMUM GRADIENT = 0.0107523 RMS GRADIENT = 0.0056136 NSERCH: 46 E= -78.3399578634 GRAD. MAX= 0.0107523 R.M.S.= 0.0056136 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007120719 PREDICTED ENERGY CHANGE WAS -0.0022492723 RATIO= 0.317 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.647629 TRIM/QA LAMBDA FOR NON-TS MODES = -0.24742598 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 47 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0558104415 0.3525874702 -0.1741951190 C 6.0 -1.2664804489 0.0463055634 -0.0460979670 H 1.0 -1.7735732589 -0.7499830424 0.5816164347 H 1.0 -2.0676392507 0.5075995156 -0.6651950217 H 1.0 0.6578557849 0.3328525863 0.7367860970 H 1.0 0.2110067319 -0.7506500931 -0.4730074240 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3633307 * 2.2657355 * 2.1849824 * 1.0921240 * 2 C 1.3633307 * 0.0000000 1.1336860 * 1.1126224 * 2.0971616 * 3 H 2.2657355 * 1.1336860 * 0.0000000 1.7951400 * 2.6661691 * 4 H 2.1849824 * 1.1126224 * 1.7951400 * 0.0000000 3.0699203 5 H 1.0921240 * 2.0971616 * 2.6661691 * 3.0699203 0.0000000 6 H 1.1534764 * 1.7321543 * 2.2473962 * 2.6100490 * 1.6844146 * 6 H 1 C 1.1534764 * 2 C 1.7321543 * 3 H 2.2473962 * 4 H 2.6100490 * 5 H 1.6844146 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1237.8 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1257.4 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262747 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1237.8 ( 20.6 MIN) TOTAL WALL CLOCK TIME= 1257.4 SECONDS, CPU UTILIZATION IS 98.44% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3685985367 -78.3685985367 0.004090447 0.002778549 2 1 -78.3686886319 -0.0000900952 0.001961140 0.000875613 3 2 -78.3686918761 -0.0000032442 0.000833937 0.000849497 4 3 -78.3686953549 -0.0000034788 0.000117678 0.000100987 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3687720561 -0.0000767012 0.000891162 0.000570905 6 5 -78.3687730036 -0.0000009475 0.000144007 0.000101815 7 6 -78.3687730222 -0.0000000186 0.000087557 0.000066209 8 7 -78.3687730451 -0.0000000230 0.000013706 0.000011700 9 8 -78.3687730462 -0.0000000011 0.000003957 0.000003017 10 9 -78.3687730463 -0.0000000001 0.000001349 0.000000929 11 10 -78.3687730462 0.0000000000 0.000000262 0.000000108 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3687730462 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3544663142 TOTAL ELECTRON NUMBER = 15.9999637365 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 1243.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1263.1 SECONDS, CPU UTILIZATION IS 98.45% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28864 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.659830 EV SYMMETRY OF STATE = A S-SQUARED = 1.1405 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.065418 6 -> 8 7 -0.063613 7 -> 8 8 0.180541 8 -> 8 9 0.422638 9 -> 8 18 0.879409 9 -> 9 STATE # 2 ENERGY = 0.698817 EV SYMMETRY OF STATE = A S-SQUARED = 0.4637 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.151060 6 -> 8 7 0.123001 7 -> 8 8 0.246714 8 -> 8 9 -0.854163 9 -> 8 18 0.389921 9 -> 9 54 0.072113 9 -> 13 90 -0.079628 9 -> 17 STATE # 3 ENERGY = 0.813428 EV SYMMETRY OF STATE = A S-SQUARED = 0.4752 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.949952 8 -> 8 9 0.140045 9 -> 8 18 -0.267103 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3687730462 0.000 (REFERENCE STATE) 1 A -78.3445247442 0.660 1.1405 2 A -78.3430919878 0.699 0.4637 3 A -78.3388801260 0.813 0.4752 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3445247442 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1243.6 ( 20.7 MIN) TOTAL WALL CLOCK TIME= 1263.2 SECONDS, CPU UTILIZATION IS 98.45% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.09 TOTAL CPU TIME = 1248.7 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1268.3 SECONDS, CPU UTILIZATION IS 98.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1248.7 ( 20.8 MIN) TOTAL WALL CLOCK TIME= 1268.3 SECONDS, CPU UTILIZATION IS 98.46% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870435 WORDS. STEP CPU TIME = 5.33 TOTAL CPU TIME = 1254.1 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1273.7 SECONDS, CPU UTILIZATION IS 98.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1254.1 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1273.8 SECONDS, CPU UTILIZATION IS 98.46% BEGINNING GEOMETRY SEARCH POINT NSERCH= 47 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0558104415 0.3525874702 -0.1741951190 C 6.0 -1.2664804489 0.0463055634 -0.0460979670 H 1.0 -1.7735732589 -0.7499830424 0.5816164347 H 1.0 -2.0676392507 0.5075995156 -0.6651950217 H 1.0 0.6578557849 0.3328525863 0.7367860970 H 1.0 0.2110067319 -0.7506500931 -0.4730074240 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3633307 * 2.2657355 * 2.1849824 * 1.0921240 * 2 C 1.3633307 * 0.0000000 1.1336860 * 1.1126224 * 2.0971616 * 3 H 2.2657355 * 1.1336860 * 0.0000000 1.7951400 * 2.6661691 * 4 H 2.1849824 * 1.1126224 * 1.7951400 * 0.0000000 3.0699203 5 H 1.0921240 * 2.0971616 * 2.6661691 * 3.0699203 0.0000000 6 H 1.1534764 * 1.7321543 * 2.2473962 * 2.6100490 * 1.6844146 * 6 H 1 C 1.1534764 * 2 C 1.7321543 * 3 H 2.2473962 * 4 H 2.6100490 * 5 H 1.6844146 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1254.1 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1273.8 SECONDS, CPU UTILIZATION IS 98.46% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262747 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1254.1 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1273.8 SECONDS, CPU UTILIZATION IS 98.45% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28864 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.659830 EV SYMMETRY OF STATE = A S-SQUARED = 1.1405 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.065418 6 -> 8 7 -0.063613 7 -> 8 8 0.180541 8 -> 8 9 0.422638 9 -> 8 18 0.879409 9 -> 9 STATE # 2 ENERGY = 0.698817 EV SYMMETRY OF STATE = A S-SQUARED = 0.4637 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.151060 6 -> 8 7 0.123001 7 -> 8 8 0.246714 8 -> 8 9 -0.854163 9 -> 8 18 0.389921 9 -> 9 54 0.072113 9 -> 13 90 -0.079628 9 -> 17 STATE # 3 ENERGY = 0.813428 EV SYMMETRY OF STATE = A S-SQUARED = 0.4752 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.949952 8 -> 8 9 0.140045 9 -> 8 18 -0.267103 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3687730462 0.000 (REFERENCE STATE) 1 A -78.3445247442 0.660 1.1405 2 A -78.3430919878 0.699 0.4637 3 A -78.3388801260 0.813 0.4752 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3388801260 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1254.2 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1273.9 SECONDS, CPU UTILIZATION IS 98.45% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.76 TOTAL CPU TIME = 1259.0 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1279.2 SECONDS, CPU UTILIZATION IS 98.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1259.0 ( 21.0 MIN) TOTAL WALL CLOCK TIME= 1279.2 SECONDS, CPU UTILIZATION IS 98.42% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2870435 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1264.3 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1284.5 SECONDS, CPU UTILIZATION IS 98.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1264.4 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1284.6 SECONDS, CPU UTILIZATION IS 98.43% ENERGY GAP= 0.0056446183 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.035416502 0.069540716 -0.015668651 2 C 0.117507176 -0.016164352 0.001066455 3 H -0.029008039 -0.006704626 0.020282376 4 H -0.014566447 -0.004522874 -0.014932820 5 H -0.011173707 -0.028155329 0.008146880 6 H -0.027342481 -0.013993535 0.001105760 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.050108145 0.090721978 -0.024495641 2 C 0.133259269 -0.019301123 -0.009449532 3 H -0.025230764 -0.022150094 0.002267617 4 H -0.017213518 0.008624302 -0.001517439 5 H -0.001865421 -0.025782152 -0.000808856 6 H -0.038841421 -0.032112911 0.034003850 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.014691643 0.021181262 -0.008826990 2 C 0.015752092 -0.003136772 -0.010515987 3 H 0.003777275 -0.015445468 -0.018014759 4 H -0.002647071 0.013147177 0.013415381 5 H 0.009308286 0.002373177 -0.008955736 6 H -0.011498940 -0.018119377 0.032898090 ESTIMATED Y E_X E_Y E_Z 1 C -0.113914721 0.459668137 -0.093152591 2 C 0.535756759 -0.180503747 0.139393236 3 H -0.136661092 0.134711167 0.223331436 4 H 0.011620420 -0.150883666 -0.189899185 5 H -0.150931513 -0.273991400 0.128816868 6 H -0.145869853 0.010999510 -0.208489764 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.120279204 0.485350070 -0.098357082 2 C 0.565689809 -0.190588600 0.147181219 3 H -0.144296429 0.142237561 0.235809097 4 H 0.012269660 -0.159313627 -0.200508966 5 H -0.159364146 -0.289299464 0.136013943 6 H -0.154019689 0.011614059 -0.220138212 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 -0.042762323 0.080131347 -0.020082146 2 C 0.125383222 -0.017732738 -0.004191538 3 H -0.027119401 -0.014427360 0.011274997 4 H -0.015889983 0.002050714 -0.008225130 5 H -0.006519564 -0.026968741 0.003669012 6 H -0.033091951 -0.023053223 0.017554805 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.002703596 0.003897833 -0.001624366 2 C 0.002898742 -0.000577237 -0.001935180 3 H 0.000695104 -0.002842316 -0.003315124 4 H -0.000487121 0.002419379 0.002468734 5 H 0.001712936 0.000436718 -0.001648059 6 H -0.002116066 -0.003334376 0.006053995 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.004305005 -0.017629193 0.006563033 2 C 0.024906376 0.012848493 -0.008309011 3 H -0.013237674 -0.010445230 0.006435901 4 H -0.013565130 0.003848649 -0.001243112 5 H 0.001070629 0.008699159 -0.001284963 6 H 0.005130805 0.002678121 -0.002161849 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 -0.007008601 -0.013731360 0.004938667 2 C 0.027805118 0.012271256 -0.010244191 3 H -0.012542570 -0.013287546 0.003120777 4 H -0.014052251 0.006268028 0.001225622 5 H 0.002783565 0.009135878 -0.002933021 6 H 0.003014739 -0.000656255 0.003892146 NSERCH= 47 ENERGY= -78.3388801 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0070086 -0.0137314 0.0049387 2 C 6.0 0.0278051 0.0122713 -0.0102442 3 H 1.0 -0.0125426 -0.0132875 0.0031208 4 H 1.0 -0.0140523 0.0062680 0.0012256 5 H 1.0 0.0027836 0.0091359 -0.0029330 6 H 1.0 0.0030147 -0.0006563 0.0038921 MAXIMUM GRADIENT = 0.0278051 RMS GRADIENT = 0.0105332 NSERCH: 47 E= -78.3388801260 GRAD. MAX= 0.0278051 R.M.S.= 0.0105332 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0010777374 PREDICTED ENERGY CHANGE WAS -0.0008480543 RATIO= -1.271 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.692041 TRIM/QA LAMBDA FOR NON-TS MODES = -0.59408758 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 48 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0552381258 0.3576379523 -0.1761963917 C 6.0 -1.2821211436 0.0396683621 -0.0401088138 H 1.0 -1.7629910213 -0.7406107680 0.5804468197 H 1.0 -2.0597503039 0.5039105577 -0.6682232179 H 1.0 0.6573877614 0.3272612427 0.7402473563 H 1.0 0.2092165816 -0.7491553468 -0.4762587525 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3813596 * 2.2549094 * 2.1763874 * 1.0969850 * 2 C 1.3813596 * 0.0000000 1.1068698 * 1.1021595 * 2.1102986 * 3 H 2.2549094 * 1.1068698 * 0.0000000 1.7877573 * 2.6503057 * 4 H 2.1763874 * 1.1021595 * 1.7877573 * 0.0000000 3.0655886 5 H 1.0969850 * 2.1102986 * 2.6503057 * 3.0655886 0.0000000 6 H 1.1570385 * 1.7425722 * 2.2374768 * 2.5990835 * 1.6850570 * 6 H 1 C 1.1570385 * 2 C 1.7425722 * 3 H 2.2374768 * 4 H 2.5990835 * 5 H 1.6850570 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1264.4 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1284.6 SECONDS, CPU UTILIZATION IS 98.43% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262749 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1264.4 ( 21.1 MIN) TOTAL WALL CLOCK TIME= 1284.6 SECONDS, CPU UTILIZATION IS 98.43% --------------------------- RO-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 TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 -78.3716485003 -78.3716485003 0.010238409 0.005709371 2 1 -78.3719467878 -0.0002982875 0.004017806 0.003238133 3 2 -78.3719757223 -0.0000289345 0.001801515 0.001703078 4 3 -78.3719928991 -0.0000171768 0.000185489 0.000183941 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3721303918 -0.0001374927 0.000824645 0.000535090 6 5 -78.3721313676 -0.0000009758 0.000067965 0.000071009 7 6 -78.3721313846 -0.0000000170 0.000045317 0.000035008 8 7 -78.3721313879 -0.0000000033 0.000015650 0.000015035 9 8 -78.3721313893 -0.0000000014 0.000002385 0.000001272 10 9 -78.3721313893 -0.0000000000 0.000000949 0.000000832 11 10 -78.3721313893 0.0000000000 0.000000145 0.000000084 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.5 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3721313893 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3552128252 TOTAL ELECTRON NUMBER = 15.9999446491 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.76 TOTAL CPU TIME = 1270.1 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1290.4 SECONDS, CPU UTILIZATION IS 98.43% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28866 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.671982 EV SYMMETRY OF STATE = A S-SQUARED = 1.4573 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.237884 8 -> 8 9 0.068420 9 -> 8 18 0.967292 9 -> 9 STATE # 2 ENERGY = 0.747470 EV SYMMETRY OF STATE = A S-SQUARED = 0.1175 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.161128 6 -> 8 7 0.158080 7 -> 8 8 0.180911 8 -> 8 9 -0.945176 9 -> 8 54 -0.078154 9 -> 13 90 -0.091615 9 -> 17 STATE # 3 ENERGY = 0.827717 EV SYMMETRY OF STATE = A S-SQUARED = 0.5075 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.952313 8 -> 8 9 -0.162695 9 -> 8 18 0.245788 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3721313893 0.000 (REFERENCE STATE) 1 A -78.3474364896 0.672 1.4573 2 A -78.3446623828 0.747 0.1175 3 A -78.3417133551 0.828 0.5075 SELECTING EXCITED STATE IROOT= 1 AT E= -78.3474364896 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1270.2 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1290.4 SECONDS, CPU UTILIZATION IS 98.43% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.72 TOTAL CPU TIME = 1274.9 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1295.2 SECONDS, CPU UTILIZATION IS 98.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1274.9 ( 21.2 MIN) TOTAL WALL CLOCK TIME= 1295.2 SECONDS, CPU UTILIZATION IS 98.44% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869539 WORDS. STEP CPU TIME = 5.31 TOTAL CPU TIME = 1280.2 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1300.5 SECONDS, CPU UTILIZATION IS 98.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1280.3 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 98.44% BEGINNING GEOMETRY SEARCH POINT NSERCH= 48 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0552381258 0.3576379523 -0.1761963917 C 6.0 -1.2821211436 0.0396683621 -0.0401088138 H 1.0 -1.7629910213 -0.7406107680 0.5804468197 H 1.0 -2.0597503039 0.5039105577 -0.6682232179 H 1.0 0.6573877614 0.3272612427 0.7402473563 H 1.0 0.2092165816 -0.7491553468 -0.4762587525 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3813596 * 2.2549094 * 2.1763874 * 1.0969850 * 2 C 1.3813596 * 0.0000000 1.1068698 * 1.1021595 * 2.1102986 * 3 H 2.2549094 * 1.1068698 * 0.0000000 1.7877573 * 2.6503057 * 4 H 2.1763874 * 1.1021595 * 1.7877573 * 0.0000000 3.0655886 5 H 1.0969850 * 2.1102986 * 2.6503057 * 3.0655886 0.0000000 6 H 1.1570385 * 1.7425722 * 2.2374768 * 2.5990835 * 1.6850570 * 6 H 1 C 1.1570385 * 2 C 1.7425722 * 3 H 2.2374768 * 4 H 2.5990835 * 5 H 1.6850570 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1280.3 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262749 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1280.3 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1300.6 SECONDS, CPU UTILIZATION IS 98.44% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28866 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 MEMORY REQUIRED FOR SFDFT ITERATIONS IS 193756 WORDS. ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.671982 EV SYMMETRY OF STATE = A S-SQUARED = 1.4573 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.237884 8 -> 8 9 0.068420 9 -> 8 18 0.967292 9 -> 9 STATE # 2 ENERGY = 0.747470 EV SYMMETRY OF STATE = A S-SQUARED = 0.1175 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.161128 6 -> 8 7 0.158080 7 -> 8 8 0.180911 8 -> 8 9 -0.945176 9 -> 8 54 -0.078154 9 -> 13 90 -0.091615 9 -> 17 STATE # 3 ENERGY = 0.827717 EV SYMMETRY OF STATE = A S-SQUARED = 0.5075 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.952313 8 -> 8 9 -0.162695 9 -> 8 18 0.245788 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3721313893 0.000 (REFERENCE STATE) 1 A -78.3474364896 0.672 1.4573 2 A -78.3446623828 0.747 0.1175 3 A -78.3417133551 0.828 0.5075 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3417133551 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1280.4 ( 21.3 MIN) TOTAL WALL CLOCK TIME= 1300.7 SECONDS, CPU UTILIZATION IS 98.44% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 1285.1 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1305.4 SECONDS, CPU UTILIZATION IS 98.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1285.1 ( 21.4 MIN) TOTAL WALL CLOCK TIME= 1305.4 SECONDS, CPU UTILIZATION IS 98.45% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869539 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 1290.5 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1310.7 SECONDS, CPU UTILIZATION IS 98.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1290.5 ( 21.5 MIN) TOTAL WALL CLOCK TIME= 1310.8 SECONDS, CPU UTILIZATION IS 98.45% ENERGY GAP= 0.0057231345 GRADIENT FOR STATE IXROOT/IXSTAT= 1 1 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.033934284 0.092568629 -0.026504623 2 C 0.109838555 -0.029480227 -0.000519059 3 H -0.022139054 -0.010312692 0.001865205 4 H -0.012593419 0.004168337 -0.003691312 5 H -0.004577262 -0.027676762 0.003628768 6 H -0.036594536 -0.029267285 0.025221022 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.032579271 0.097749525 -0.026496803 2 C 0.105877591 -0.035279307 0.006126617 3 H -0.021515653 0.000234026 0.009099415 4 H -0.008072292 -0.002844974 -0.010443432 5 H -0.008371980 -0.034375488 0.009681704 6 H -0.035338395 -0.025483783 0.012032499 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001355014 0.005180896 0.000007820 2 C -0.003960964 -0.005799079 0.006645676 3 H 0.000623401 0.010546718 0.007234210 4 H 0.004521127 -0.007013311 -0.006752120 5 H -0.003794718 -0.006698726 0.006052936 6 H 0.001256140 0.003783502 -0.013188523 ESTIMATED Y E_X E_Y E_Z 1 C -0.212198210 0.525575363 -0.145863760 2 C 0.535025283 -0.161421344 0.012366649 3 H -0.068819847 -0.033896637 0.009690613 4 H -0.014334256 0.001926416 -0.024752429 5 H -0.031426404 -0.183105712 0.018044746 6 H -0.208246566 -0.149078087 0.130514180 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.240380853 0.5953785