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/89/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 07:00:13 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)=2,3 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 -1.33723876 -0.30093935 0.13764264 INPUT CARD>H 1 -1.78391968 -1.11038634 0.75036359 INPUT CARD>H 1 -2.09508746 0.14953750 -0.49933204 INPUT CARD>H 1 0.61067046 -0.03539838 0.90583015 INPUT CARD>H 1 0.14815501 -1.10406642 -0.28386137 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 -2.5270148366 -0.5686929104 0.2601068738 H 1.0 -3.3711193793 -2.0983259231 1.4179815763 H 1.0 -3.9591412197 0.2825848999 -0.9436007325 H 1.0 1.1539998382 -0.0668932386 1.7117707749 H 1.0 0.2799723726 -2.0863830060 -0.5364202078 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3775767 * 2.2312267 * 2.1589547 * 1.0930232 * 2 C 1.3775767 * 0.0000000 1.1091236 * 1.0876584 * 2.1106810 * 3 H 2.2312267 * 1.1091236 * 0.0000000 1.8016583 * 2.6294165 * 4 H 2.1589547 * 1.0876584 * 1.8016583 * 0.0000000 3.0544734 5 H 1.0930232 * 2.1106810 * 2.6294165 * 3.0544734 0.0000000 6 H 1.1495607 * 1.7404233 * 2.1914775 * 2.5787763 * 1.6647336 * 6 H 1 C 1.1495607 * 2 C 1.7404233 * 3 H 2.1914775 * 4 H 2.5787763 * 5 H 1.6647336 * 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 32.9326010217 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 33.05% ----------------------------- 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)= 2 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 -1.3372387600 -0.3009393500 0.1376426400 H 1.0 -1.7839196800 -1.1103863400 0.7503635900 H 1.0 -2.0950874600 0.1495375000 -0.4993320400 H 1.0 0.6106704600 -0.0353983800 0.9058301500 H 1.0 0.1481550100 -1.1040664200 -0.2838613700 ******************** 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 32.20% ------------- 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= 0.1 SECONDS, CPU UTILIZATION IS 31.56% ---------------------- 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 = 3244 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 996 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8255 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6199 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 6107 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC = 7507 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC =10489 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 157 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6604 II,JST,KST,LST = 15 1 1 1 NREC = 14 INTLOC =14950 II,JST,KST,LST = 16 1 1 1 NREC = 16 INTLOC =10294 SCHWARZ INEQUALITY TEST SKIPPED 11 INTEGRAL BLOCKS. 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 = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 46.67% --------------------------- RO-BHHLYP SCF CALCULATION --------------------------- NUCLEAR ENERGY = 32.9326010217 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 -77.6703919764 -77.6703919764 0.201066347 0.344975777 2 1 -77.8871099426 -0.2167179662 0.053381496 0.035786219 3 2 -77.8935740990 -0.0064641565 0.016821535 0.012296112 4 3 -77.8942565298 -0.0006824308 0.004529987 0.003118975 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3688229460 -0.4745664162 0.039489299 0.051655153 6 5 -78.3722769652 -0.0034540192 0.021152418 0.013118871 7 6 -78.3726333631 -0.0003563979 0.008889502 0.009197229 8 7 -78.3730547516 -0.0004213885 0.000308604 0.000184568 9 8 -78.3730549766 -0.0000002250 0.000142871 0.000121978 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 10 9 -78.3732255386 -0.0001705620 0.000584627 0.000605326 11 10 -78.3732265098 -0.0000009712 0.000126044 0.000089653 12 11 -78.3732265195 -0.0000000097 0.000080855 0.000084815 13 12 -78.3732265505 -0.0000000310 0.000009947 0.000009847 14 13 -78.3732265510 -0.0000000005 0.000002081 0.000001199 15 14 -78.3732265510 -0.0000000000 0.000000880 0.000000799 16 15 -78.3732265510 0.0000000000 0.000000155 0.000000074 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 6.1 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 -78.3732265510 AFTER 16 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3607821789 TOTAL ELECTRON NUMBER = 15.9999667353 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.6096 -10.5791 -0.8791 -0.6606 -0.5035 A A A A A 1 C 1 S 0.993964 -0.013708 -0.155295 0.104873 0.018450 2 C 1 S 0.040846 -0.000607 0.299296 -0.205012 -0.047399 3 C 1 X -0.000461 0.000464 -0.106256 -0.130375 0.282063 4 C 1 Y -0.000869 0.000078 -0.086924 0.069812 -0.006073 5 C 1 Z 0.000463 -0.000063 0.042015 -0.081248 0.162492 6 C 1 S -0.015135 0.002392 0.240921 -0.239944 -0.005807 7 C 1 X 0.001525 -0.001608 -0.012306 -0.037726 0.086886 8 C 1 Y 0.002441 0.000247 -0.032417 0.040676 -0.005583 9 C 1 Z -0.001608 0.000005 0.019864 -0.037208 0.065085 10 C 1 XX -0.006111 -0.000309 0.007147 0.010907 -0.011913 11 C 1 YY -0.006483 -0.000031 0.000480 -0.005177 0.001826 12 C 1 ZZ -0.006432 0.000066 -0.006871 -0.005550 0.015606 13 C 1 XY 0.000046 -0.000096 0.005042 0.004733 -0.002339 14 C 1 XZ 0.000083 0.000039 0.003736 -0.010750 0.006460 15 C 1 YZ 0.000019 0.000025 0.001972 -0.001563 -0.005570 16 C 2 S 0.013343 0.993759 -0.148837 -0.129712 0.002445 17 C 2 S 0.000364 0.040837 0.282044 0.252547 -0.007664 18 C 2 X -0.000277 0.000386 0.110996 -0.188321 -0.210654 19 C 2 Y -0.000093 -0.000129 0.009053 -0.020915 -0.247855 20 C 2 Z -0.000037 -0.000183 -0.013500 -0.021494 0.222916 21 C 2 S 0.004620 -0.011750 0.216465 0.293918 -0.009746 22 C 2 X 0.002434 -0.000497 0.010463 -0.051568 -0.075844 23 C 2 Y 0.000242 -0.000022 -0.007046 -0.016264 -0.107376 24 C 2 Z 0.000548 0.000432 -0.002083 -0.002626 0.095962 25 C 2 XX -0.000437 -0.006208 0.014003 -0.005462 -0.008330 26 C 2 YY -0.000210 -0.006738 -0.005949 0.003356 0.013850 27 C 2 ZZ -0.000170 -0.006730 -0.008587 0.002952 0.004575 28 C 2 XY -0.000068 0.000106 0.002352 0.000510 0.006246 29 C 2 XZ 0.000143 0.000002 -0.000548 0.004773 -0.000810 30 C 2 YZ -0.000003 -0.000154 -0.008167 -0.016510 -0.009228 31 H 3 S -0.000158 -0.000239 0.071399 0.147312 0.235224 32 H 3 S -0.000215 0.002025 0.008920 0.069940 0.190280 33 H 4 S -0.000060 -0.000222 0.071851 0.168635 -0.053428 34 H 4 S 0.000638 0.002248 0.015215 0.080380 -0.034538 35 H 5 S 0.000071 -0.000031 0.089208 -0.154453 0.156442 36 H 5 S 0.002959 0.000341 0.012209 -0.070555 0.127279 37 H 6 S 0.000147 0.000043 0.113465 -0.105020 -0.003721 38 H 6 S 0.002755 0.000883 0.020931 -0.047182 0.006483 6 7 8 9 10 -0.4742 -0.4319 -0.1803 -0.0898 0.1558 A A A A A 1 C 1 S -0.027755 0.002908 0.090669 -0.001847 -0.086552 2 C 1 S 0.054754 -0.017305 -0.206418 -0.007942 0.077605 3 C 1 X 0.122065 0.276670 -0.127469 0.045819 0.157034 4 C 1 Y 0.247954 -0.190286 -0.364167 -0.089927 -0.207750 5 C 1 Z 0.212548 -0.174487 0.380949 -0.078405 -0.024425 6 C 1 S 0.087948 0.029264 -0.337337 0.084521 1.675127 7 C 1 X 0.037980 0.110137 -0.109250 0.025350 0.285134 8 C 1 Y 0.098619 -0.107312 -0.285055 -0.109125 -0.749510 9 C 1 Z 0.093513 -0.076999 0.288162 -0.071487 0.085291 10 C 1 XX 0.006172 -0.014862 0.010782 -0.005527 -0.000081 11 C 1 YY -0.027125 0.024990 0.005614 0.011036 -0.009364 12 C 1 ZZ 0.017366 -0.003344 0.001419 -0.004946 -0.011113 13 C 1 XY -0.009367 -0.011177 -0.000156 -0.021753 0.009053 14 C 1 XZ 0.015748 0.012955 0.004655 -0.023622 0.002031 15 C 1 YZ -0.005398 0.009711 0.002407 0.003357 -0.002526 16 C 2 S -0.002604 0.030855 -0.021917 0.003512 -0.066602 17 C 2 S 0.010049 -0.067306 0.049201 -0.003737 0.126855 18 C 2 X -0.154731 -0.273220 0.056531 -0.124758 -0.053313 19 C 2 Y 0.224515 0.003481 0.067121 0.392693 -0.096454 20 C 2 Z -0.099128 -0.220718 -0.046002 0.419894 0.062502 21 C 2 S 0.000562 -0.092677 0.015324 -0.064097 0.684596 22 C 2 X -0.070867 -0.131076 -0.004075 -0.136024 -0.501845 23 C 2 Y 0.107951 0.016155 0.036169 0.391309 -0.237249 24 C 2 Z -0.053008 -0.118232 -0.032921 0.410013 0.116961 25 C 2 XX 0.002240 0.002887 0.005755 0.003798 0.009845 26 C 2 YY -0.003316 -0.000215 -0.008781 -0.000354 -0.012468 27 C 2 ZZ 0.004843 0.008369 -0.002912 -0.000569 -0.002285 28 C 2 XY 0.000668 -0.020779 -0.019052 -0.007645 -0.003297 29 C 2 XZ 0.020595 0.006378 0.017407 -0.002431 -0.000054 30 C 2 YZ -0.001048 -0.000047 0.007358 -0.001501 -0.005035 31 H 3 S -0.100081 -0.058958 -0.105201 -0.014671 -0.006887 32 H 3 S -0.080202 -0.050516 -0.159358 -0.009803 -0.890880 33 H 4 S 0.169905 0.186032 0.079831 0.007559 0.014066 34 H 4 S 0.137195 0.162911 0.098823 0.021143 -0.404996 35 H 5 S 0.197594 0.006465 0.083049 -0.097874 0.005464 36 H 5 S 0.183463 -0.000826 0.088762 -0.173706 -0.787092 37 H 6 S -0.170097 0.200491 0.053670 0.128696 -0.075861 38 H 6 S -0.159143 0.217958 0.044980 0.251411 -1.450771 11 12 13 14 15 0.1942 0.2027 0.2462 0.3652 0.5571 A A A A A 1 C 1 S 0.080662 0.029394 0.047680 -0.076838 -0.014077 2 C 1 S -0.075499 -0.028825 -0.053368 0.019423 -0.163343 3 C 1 X -0.014530 -0.081117 -0.002358 -0.210974 0.605969 4 C 1 Y 0.081231 -0.219593 0.006441 0.030902 -0.096394 5 C 1 Z -0.090147 -0.292024 -0.096228 -0.106162 -0.123845 6 C 1 S -1.335052 -0.611176 -1.092404 2.664146 -0.450703 7 C 1 X 0.101843 -0.195412 0.010243 -2.412694 -0.669591 8 C 1 Y 0.355838 -0.632477 0.440946 -0.353151 0.082199 9 C 1 Z -0.291121 -0.884841 -0.732623 -0.075122 -0.010749 10 C 1 XX 0.012981 0.012456 -0.008089 -0.020284 -0.075464 11 C 1 YY 0.001274 -0.007099 0.003755 0.011614 0.030494 12 C 1 ZZ 0.005895 0.002683 0.004914 0.005713 0.018498 13 C 1 XY -0.001278 -0.000637 0.015703 0.003242 -0.015831 14 C 1 XZ 0.000594 0.011155 -0.017934 0.004037 0.020050 15 C 1 YZ 0.010150 -0.002796 -0.004927 0.012359 0.004733 16 C 2 S -0.120899 0.011994 -0.011905 0.073753 -0.026821 17 C 2 S 0.129215 0.005949 -0.019937 -0.072150 -0.237919 18 C 2 X -0.161741 0.077881 0.104766 -0.209988 -0.499232 19 C 2 Y 0.006151 0.116545 -0.260747 -0.103218 -0.102791 20 C 2 Z -0.034140 -0.064768 0.263700 0.042820 -0.065193 21 C 2 S 2.135726 -0.367131 0.341382 -2.338193 0.140623 22 C 2 X -0.362432 0.250780 0.745043 -2.389555 1.332805 23 C 2 Y 0.025088 0.440058 -0.903956 -0.792216 0.194659 24 C 2 Z -0.108386 0.019011 1.083479 0.442593 0.021112 25 C 2 XX -0.014111 0.000937 -0.005314 0.004148 -0.082305 26 C 2 YY -0.003916 -0.011413 -0.003010 -0.006243 0.006645 27 C 2 ZZ -0.004805 0.013941 0.001609 -0.005646 0.017320 28 C 2 XY 0.001568 -0.001391 -0.008136 0.013515 -0.039328 29 C 2 XZ -0.004909 -0.017618 0.002169 -0.016356 0.006036 30 C 2 YZ 0.000565 -0.010043 -0.001213 0.013108 -0.016825 31 H 3 S -0.038019 0.043791 -0.038411 -0.001406 0.053664 32 H 3 S -1.009907 0.755713 -1.431172 -0.902224 0.259209 33 H 4 S -0.064636 -0.016581 0.015079 -0.066623 0.086378 34 H 4 S -1.459883 -0.014132 1.701858 -0.235759 0.199327 35 H 5 S 0.023218 0.078946 -0.038188 0.048741 0.070718 36 H 5 S 0.840442 1.534714 0.884135 0.722025 0.088733 37 H 6 S 0.013644 -0.096266 -0.028217 0.109140 0.176006 38 H 6 S 0.612791 -0.976074 0.094673 -0.071813 -0.407675 16 17 18 19 20 0.6257 0.6452 0.6799 0.7380 0.7741 A A A A A 1 C 1 S 0.004842 0.025553 0.002589 -0.030717 0.022090 2 C 1 S -0.039786 -0.273638 -0.117325 0.132808 0.245894 3 C 1 X -0.158991 -0.086470 0.109520 -0.594186 -0.036014 4 C 1 Y -0.531608 -0.697434 0.192994 0.173889 0.003799 5 C 1 Z -0.343356 0.589376 0.237275 0.294269 -0.513971 6 C 1 S -0.035963 0.050111 0.303879 -0.438558 -0.851366 7 C 1 X 0.541182 -0.074627 -0.276940 0.651870 0.679062 8 C 1 Y 0.957186 0.790923 -0.534087 -0.269630 -0.017141 9 C 1 Z 0.704127 -0.652872 -0.469791 -0.440023 1.248579 10 C 1 XX -0.033762 -0.054774 0.013321 -0.107716 0.055883 11 C 1 YY 0.080983 -0.013334 -0.038072 0.041760 0.043808 12 C 1 ZZ -0.068015 -0.009649 0.009887 0.013768 -0.033696 13 C 1 XY 0.027475 -0.009867 0.026128 -0.040648 -0.040735 14 C 1 XZ -0.025293 0.015982 0.045322 -0.001242 0.050982 15 C 1 YZ 0.026856 0.010377 -0.008388 -0.007381 0.035144 16 C 2 S 0.012994 0.005484 -0.009374 0.075174 0.010462 17 C 2 S -0.088766 -0.115642 -0.047901 0.228053 0.230634 18 C 2 X 0.072320 -0.022590 0.188907 -0.550362 0.183036 19 C 2 Y -0.191913 -0.096134 -0.694817 -0.174884 -0.425302 20 C 2 Z -0.440077 0.223139 -0.601647 -0.138738 0.354043 21 C 2 S 0.513699 0.267915 -0.183233 -0.637844 0.049777 22 C 2 X -0.015177 -0.172577 -0.465936 1.176628 0.178446 23 C 2 Y -0.076464 0.230301 0.991491 0.306422 1.356516 24 C 2 Z 0.327054 -0.386575 0.751998 0.309661 -1.337838 25 C 2 XX 0.050724 0.014804 -0.043289 0.138551 -0.012952 26 C 2 YY -0.019737 -0.004496 -0.002251 0.018459 0.087068 27 C 2 ZZ -0.030698 -0.020452 0.007606 0.003565 -0.003504 28 C 2 XY -0.042831 0.008549 -0.007499 0.045806 0.062079 29 C 2 XZ 0.003187 -0.020283 -0.024191 0.026745 -0.095363 30 C 2 YZ 0.019484 0.010373 0.010816 -0.107677 -0.059342 31 H 3 S -0.147947 0.182321 -0.015157 0.450736 0.574782 32 H 3 S -0.008269 0.074237 0.035614 0.152107 0.533151 33 H 4 S 0.127292 -0.243398 -0.155681 0.465053 -0.222954 34 H 4 S -0.095041 -0.270587 -0.063302 0.378907 -0.271490 35 H 5 S -0.395642 0.155213 0.150539 -0.094580 0.124651 36 H 5 S -0.167284 0.156221 -0.099762 0.118444 -0.625544 37 H 6 S 0.309315 0.090538 -0.234123 0.159150 0.166817 38 H 6 S 0.098752 0.141900 0.342451 -0.383278 0.413764 21 22 23 24 25 0.9273 0.9453 0.9849 1.0373 1.0619 A A A A A 1 C 1 S 0.011120 -0.035503 0.022405 0.029530 -0.041585 2 C 1 S 0.402686 0.301762 0.458192 -0.957823 0.460816 3 C 1 X 0.072888 -0.000519 0.642034 -0.135480 -0.122729 4 C 1 Y -0.533238 -0.218911 0.020861 0.184224 -0.111055 5 C 1 Z -0.295038 -0.077821 0.414113 -0.235322 0.003962 6 C 1 S -0.643802 -0.365504 -0.579805 2.075789 -1.684549 7 C 1 X -0.597572 -0.198614 -1.468181 -0.073294 1.011717 8 C 1 Y 1.113465 0.060569 0.196368 -0.259673 -0.023332 9 C 1 Z 0.010505 0.274101 -0.859322 0.248509 0.178205 10 C 1 XX 0.070462 -0.038148 0.120336 -0.064670 -0.030749 11 C 1 YY -0.109858 -0.015617 0.075063 -0.047134 -0.015509 12 C 1 ZZ 0.098431 0.063713 -0.066823 0.006108 0.075413 13 C 1 XY 0.034444 0.054400 0.039017 0.056028 -0.059722 14 C 1 XZ 0.088612 -0.068130 -0.092116 0.050128 -0.027187 15 C 1 YZ -0.045854 -0.062223 0.018836 0.016061 -0.021724 16 C 2 S 0.040645 0.019813 0.028275 0.008078 0.003493 17 C 2 S 0.428982 0.213078 0.346605 -0.514082 -1.712836 18 C 2 X -0.002118 -0.070569 0.623094 0.519829 0.026685 19 C 2 Y 0.328257 -0.617852 0.085290 -0.037417 0.053067 20 C 2 Z -0.316041 0.600586 -0.046806 0.170087 0.026038 21 C 2 S -1.162137 -0.743696 -1.074110 0.693111 4.221765 22 C 2 X -0.011110 -0.170119 -1.089816 -0.857567 0.295698 23 C 2 Y -0.894882 1.097825 -0.269393 -0.110376 0.228907 24 C 2 Z 1.014238 -1.044944 0.289517 -0.092740 -0.384629 25 C 2 XX 0.046031 0.107818 -0.026647 -0.071371 -0.093277 26 C 2 YY 0.012501 -0.053968 0.041300 -0.031406 -0.085546 27 C 2 ZZ 0.026813 -0.000097 0.025845 0.015164 -0.088761 28 C 2 XY -0.017296 -0.091450 -0.037845 -0.101869 0.058726 29 C 2 XZ -0.041841 0.112698 0.076038 0.053207 0.006887 30 C 2 YZ -0.090144 0.015853 -0.092334 -0.072573 -0.019025 31 H 3 S 0.339947 -0.533891 0.425989 0.078830 0.394182 32 H 3 S -0.830978 1.477395 -0.513287 -0.347658 -0.979947 33 H 4 S 0.217717 0.518982 0.472830 0.710503 0.107139 34 H 4 S 0.728944 -1.136659 -0.517283 -1.135114 -1.029749 35 H 5 S 0.525822 -0.118795 -0.469924 0.626023 -0.307400 36 H 5 S -0.352290 0.119354 1.654881 -0.953355 0.011234 37 H 6 S -0.612528 -0.506027 0.199887 0.327851 -0.439275 38 H 6 S 1.631022 0.753778 0.298722 -0.577977 0.172958 26 27 28 29 30 1.2355 1.6205 1.7211 1.8031 1.9272 A A A A A 1 C 1 S -0.104043 -0.051728 -0.030622 0.007838 -0.042927 2 C 1 S -1.645567 -0.537224 -0.310847 0.143588 -0.362291 3 C 1 X 0.099416 0.010639 0.021954 0.019012 0.029526 4 C 1 Y -0.014237 0.129774 0.031353 -0.058939 -0.042254 5 C 1 Z -0.164346 0.067439 0.003935 0.063230 0.117790 6 C 1 S 5.624387 1.912342 1.093627 -0.379031 1.499521 7 C 1 X -1.249244 -0.249461 -0.107023 0.063719 -0.514385 8 C 1 Y -1.133738 -0.573520 -0.267464 0.292164 -0.213565 9 C 1 Z 1.077346 0.504019 0.433561 -0.042311 -0.134220 10 C 1 XX -0.038060 -0.098830 -0.073415 0.175001 0.273168 11 C 1 YY -0.180476 0.264469 -0.243610 0.026605 -0.030385 12 C 1 ZZ -0.045831 -0.231157 0.278365 -0.198679 -0.280394 13 C 1 XY -0.149205 0.376548 0.311754 -0.293169 -0.408370 14 C 1 XZ -0.170066 0.290687 -0.024622 0.335234 0.349242 15 C 1 YZ -0.136508 -0.235160 0.603387 -0.344651 0.540287 16 C 2 S 0.025611 0.006121 0.015386 -0.008535 0.013085 17 C 2 S 0.468241 -0.018490 0.155955 -0.050478 0.031153 18 C 2 X 0.013240 -0.079140 -0.038076 0.039698 -0.035861 19 C 2 Y 0.059909 0.119690 0.019627 -0.077710 -0.057386 20 C 2 Z -0.022511 0.099374 0.046553 0.065727 0.117876 21 C 2 S -3.276302 -0.726932 -0.849261 0.379914 -0.898958 22 C 2 X -1.681937 -0.555188 -0.172858 -0.004378 -0.297790 23 C 2 Y -0.090998 0.137736 0.208041 -0.212571 -0.596211 24 C 2 Z -0.392687 -0.392032 -0.294603 0.159219 0.458780 25 C 2 XX -0.071102 0.108081 0.003968 -0.107602 -0.095626 26 C 2 YY 0.082864 -0.062259 -0.498948 -0.530095 0.341088 27 C 2 ZZ 0.061178 -0.036136 0.499527 0.623497 -0.238587 28 C 2 XY 0.123105 -0.443064 0.023240 0.289643 0.016298 29 C 2 XZ 0.139051 -0.354383 -0.142955 -0.076082 -0.350086 30 C 2 YZ -0.080076 -0.192643 0.118392 -0.237601 -0.079395 31 H 3 S 0.307875 0.153990 0.223696 -0.303841 -0.355564 32 H 3 S -0.015790 0.040592 0.206503 -0.086199 -0.167791 33 H 4 S -0.089012 -0.154170 0.019991 0.108798 0.445168 34 H 4 S -0.176435 -0.206521 -0.021344 -0.051662 0.116181 35 H 5 S -0.513039 -0.388545 -0.278059 -0.116223 -0.251115 36 H 5 S -0.848757 -0.294851 -0.270832 0.064936 0.029261 37 H 6 S -0.591638 -0.293413 -0.129947 0.135928 -0.336886 38 H 6 S -0.432458 -0.247910 -0.025956 0.129629 -0.242257 31 32 33 34 35 2.1414 2.1885 2.3291 2.4799 2.6784 A A A A A 1 C 1 S -0.011370 0.018113 0.000324 -0.026100 0.001365 2 C 1 S -0.309808 0.346441 0.019962 -0.118364 0.061509 3 C 1 X 0.276653 -0.109335 -0.070585 -0.031892 0.046305 4 C 1 Y 0.098347 -0.039218 -0.018439 -0.082331 0.107696 5 C 1 Z -0.045791 0.036723 -0.107649 -0.022215 -0.056521 6 C 1 S 0.006476 -0.708554 -0.081898 0.786271 -0.254469 7 C 1 X -0.132093 0.418147 -0.144624 -0.186804 0.165111 8 C 1 Y -0.075489 0.236414 -0.170810 -0.411203 0.140065 9 C 1 Z -0.014556 0.103560 -0.273635 -0.101009 0.043686 10 C 1 XX 0.529672 -0.174900 -0.017538 -0.110556 0.116527 11 C 1 YY -0.437419 -0.228086 0.721610 0.251414 -0.305859 12 C 1 ZZ -0.278411 0.452907 -0.706566 -0.145241 0.154527 13 C 1 XY 0.273040 0.015228 -0.112032 0.583694 -0.415832 14 C 1 XZ -0.069838 -0.005201 -0.327616 0.637865 0.613972 15 C 1 YZ 0.011394 0.146530 0.381262 0.121067 0.084953 16 C 2 S -0.038590 -0.034282 -0.011686 0.008185 -0.004017 17 C 2 S -0.436965 -0.066215 -0.149654 0.039478 0.089202 18 C 2 X -0.282428 0.048997 -0.096357 -0.049727 0.086998 19 C 2 Y -0.076215 -0.013008 0.058600 0.059312 0.044344 20 C 2 Z 0.032613 -0.016824 -0.069605 0.088286 -0.025013 21 C 2 S 0.805845 1.029601 0.223302 -0.511439 0.148830 22 C 2 X 0.430423 -0.257660 -0.069681 -0.328990 0.099289 23 C 2 Y 0.107194 -0.031752 0.021985 0.129472 0.051542 24 C 2 Z -0.063175 -0.128233 0.096533 0.165695 -0.075336 25 C 2 XX 0.557111 -0.186708 0.093878 -0.260792 0.437116 26 C 2 YY -0.315349 0.176809 -0.260726 0.327736 -0.315323 27 C 2 ZZ -0.466252 0.004959 0.164735 -0.055397 -0.114790 28 C 2 XY 0.246861 -0.141411 -0.146763 0.557050 -0.600279 29 C 2 XZ 0.042970 0.163927 0.381520 0.560398 0.674713 30 C 2 YZ -0.269167 -0.913216 -0.245974 0.041862 0.222548 31 H 3 S -0.110883 -0.484833 0.066112 -0.064110 0.482770 32 H 3 S 0.002324 -0.038125 -0.159470 0.022625 -0.164596 33 H 4 S -0.098614 -0.499254 -0.381156 0.012257 -0.461061 34 H 4 S -0.082554 -0.139642 0.081652 -0.032168 0.195377 35 H 5 S 0.087273 -0.155641 0.598187 -0.228831 -0.340011 36 H 5 S -0.058205 0.044851 -0.087595 0.038972 0.115690 37 H 6 S 0.236229 0.195116 -0.519074 -0.218725 0.146879 38 H 6 S -0.256041 0.077100 0.176006 -0.078801 -0.005741 36 37 38 2.7957 4.2628 4.3745 A A A 1 C 1 S -0.068723 -0.350234 0.336666 2 C 1 S 0.219613 2.094962 -2.042689 3 C 1 X -0.644202 -0.087053 -0.309410 4 C 1 Y -0.125675 0.039900 -0.107487 5 C 1 Z 0.070636 -0.034028 0.071290 6 C 1 S 1.910901 1.521010 -1.878914 7 C 1 X -1.099958 0.009621 0.244269 8 C 1 Y -0.170766 -0.322054 0.243203 9 C 1 Z 0.063020 0.206515 -0.220663 10 C 1 XX 1.015587 -1.234938 1.647763 11 C 1 YY -0.548784 -1.293956 1.285014 12 C 1 ZZ -0.505170 -1.344299 1.264734 13 C 1 XY 0.331840 0.029305 0.088398 14 C 1 XZ -0.175814 -0.026834 -0.039389 15 C 1 YZ -0.066610 -0.001095 -0.016842 16 C 2 S 0.075493 -0.332760 -0.331449 17 C 2 S -0.224903 2.183066 2.108807 18 C 2 X -0.635189 0.076843 -0.278929 19 C 2 Y -0.139679 0.030942 -0.064926 20 C 2 Z 0.049797 0.012002 0.030591 21 C 2 S -1.904577 0.773118 1.819548 22 C 2 X -1.099039 -0.261211 0.195407 23 C 2 Y -0.293517 -0.032894 0.006637 24 C 2 Z 0.130448 -0.104215 0.032217 25 C 2 XX -0.909943 -1.245760 -1.651196 26 C 2 YY 0.434535 -1.282970 -1.286401 27 C 2 ZZ 0.535389 -1.297524 -1.266569 28 C 2 XY -0.486072 0.020184 -0.108033 29 C 2 XZ 0.219080 -0.035690 0.060882 30 C 2 YZ 0.077424 0.019545 0.014871 31 H 3 S 0.081346 0.126316 0.098543 32 H 3 S -0.117779 -0.265128 -0.341974 33 H 4 S -0.048127 0.140254 0.093404 34 H 4 S -0.010223 -0.385908 -0.277779 35 H 5 S 0.026619 0.089900 -0.064275 36 H 5 S 0.067510 -0.443937 0.374268 37 H 6 S 0.136265 0.025818 -0.056767 38 H 6 S -0.047347 -0.442989 0.255816 ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 6.16 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 97.04% --------------------------------------------------------------------- PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL (ROHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.1910648826 TWO ELECTRON ENERGY = 57.8852373099 NUCLEAR REPULSION ENERGY = 32.9326010217 ------------------ TOTAL ENERGY = -78.3732265510 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.8852373099 NUCLEUS-ELECTRON POTENTIAL ENERGY = -247.1392283378 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.9326010217 ------------------ TOTAL POTENTIAL ENERGY = -156.3213900062 TOTAL KINETIC ENERGY = 77.9481634552 VIRIAL RATIO (V/T) = 2.0054531509 --------------------------------------- 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 1.997291 0.000994 0.934075 0.513137 0.507796 2 0.001581 1.998126 0.802552 0.771193 0.806452 3 -0.000006 0.000377 0.041621 0.185747 0.459246 4 0.000020 0.000431 0.046869 0.247235 0.019977 5 0.000593 0.000010 0.064491 0.195271 0.205557 6 0.000521 0.000062 0.110392 0.087417 0.000972 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.665206 0.722934 0.908329 0.030996 2 0.480568 0.628696 0.016905 0.891021 3 0.076481 0.023107 0.036764 0.000320 4 0.228804 0.267539 0.017090 0.000609 5 0.316089 0.000210 0.015643 0.026219 6 0.232853 0.357515 0.005269 0.050836 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C 0.939325 0.930200 2 C 0.907925 0.896067 3 H 0.037085 0.042140 4 H 0.017699 0.018642 5 H 0.041861 0.046030 6 H 0.056105 0.066921 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99386 1.97985 2 C 1 S 0.68856 0.37525 3 C 1 X 0.74186 0.66393 4 C 1 Y 0.61065 0.55360 5 C 1 Z 0.62233 0.56553 6 C 1 S 0.68208 0.36358 7 C 1 X 0.21552 0.38290 8 C 1 Y 0.35043 0.44094 9 C 1 Z 0.34139 0.43150 10 C 1 XX 0.00566 0.17191 11 C 1 YY 0.00649 0.15002 12 C 1 ZZ 0.00095 0.14899 13 C 1 XY 0.00709 0.01506 14 C 1 XZ 0.01202 0.02399 15 C 1 YZ 0.00188 0.00294 16 C 2 S 1.99353 1.98026 17 C 2 S 0.67634 0.36583 18 C 2 X 0.72924 0.65299 19 C 2 Y 0.64708 0.59722 20 C 2 Z 0.65702 0.61143 21 C 2 S 0.61500 0.34470 22 C 2 X 0.22130 0.37743 23 C 2 Y 0.40246 0.48169 24 C 2 Z 0.42620 0.49084 25 C 2 XX 0.01341 0.17969 26 C 2 YY -0.00280 0.14017 27 C 2 ZZ -0.00745 0.13256 28 C 2 XY 0.01110 0.02276 29 C 2 XZ 0.00977 0.02007 30 C 2 YZ 0.00489 0.00722 31 H 3 S 0.50649 0.46472 32 H 3 S 0.31717 0.36365 33 H 4 S 0.51757 0.47588 34 H 4 S 0.31100 0.35748 35 H 5 S 0.51425 0.47713 36 H 5 S 0.30984 0.35701 37 H 6 S 0.49874 0.46717 38 H 6 S 0.34710 0.36211 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2787267 2 0.3404044 5.4862182 3 -0.0372381 0.3768397 0.5262503 4 -0.0374347 0.3767137 -0.0371896 0.5182184 5 0.3668148 -0.0485591 -0.0006111 0.0029334 0.5667900 6 0.3694841 -0.1345235 -0.0043937 0.0053325 -0.0632850 6 6 0.6732211 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.280757 -0.280757 6.269991 -0.269991 2 C 6.397093 -0.397093 6.404871 -0.404871 3 H 0.823657 0.176343 0.828362 0.171638 4 H 0.828574 0.171426 0.833356 0.166644 5 H 0.824083 0.175917 0.834139 0.165861 6 H 0.845836 0.154164 0.829281 0.170719 ------------------------------- 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 1.378 1.111 1 5 1.093 0.925 1 6 1.150 0.910 2 3 1.109 0.921 2 4 1.088 0.935 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.802 2.975 0.826 2 C 3.787 2.993 0.794 3 H 0.932 0.931 0.001 4 H 0.936 0.935 0.000 5 H 0.919 0.918 0.002 6 H 0.914 0.911 0.003 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 0.4333288 59.17200 58.73867 2 C 6.0 0.0259075 58.93464 58.90874 3 H 1.0 0.0195701 0.20968 0.19011 4 H 1.0 0.0109871 0.21221 0.20122 5 H 1.0 0.0284422 0.21996 0.19152 6 H 1.0 0.0339872 0.21423 0.18025 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.293790 -0.386154 0.170664 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.075153 -0.709747 0.323163 0.783469 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 97.04% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28848 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= 2 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 -78.3464310237 0.05373471 2 1 -78.3403798981 0.05440174 3 1 -78.3188100184 0.11900512 STATE ITERATION ENERGY RESIDUE NORM 1 2 -78.3488643630 0.00806665 2 2 -78.3448578645 0.01985122 3 2 -78.3413737458 0.01742662 STATE ITERATION ENERGY RESIDUE NORM 1 3 -78.3489320538 0.00113970 2 3 -78.3452265813 0.00205886 3 3 -78.3416243140 0.00176276 STATE ITERATION ENERGY RESIDUE NORM 1 4 -78.3489337939 0.00021075 2 4 -78.3452319693 0.00033957 3 4 -78.3416280243 0.00024614 STATE ITERATION ENERGY RESIDUE NORM 1 5 -78.3489338419 0.00003612 2 5 -78.3452321054 0.00006250 3 5 -78.3416280980 0.00004165 STATE ITERATION ENERGY RESIDUE NORM 1 6 -78.3489338435 0.00000554 2 6 -78.3452321109 0.00001019 3 6 -78.3416281002 0.00000667 STATE ITERATION ENERGY RESIDUE NORM 1 7 -78.3489338435 0.00000075 2 7 -78.3452321110 0.00000123 3 7 -78.3416281003 0.00000087 STATE ITERATION ENERGY RESIDUE NORM 1 8 -78.3489338435 0.00000011 2 8 -78.3452321110 0.00000014 3 8 -78.3416281003 0.00000010 STATE ITERATION ENERGY RESIDUE NORM 1 9 -78.3489338435 0.00000002 2 9 -78.3452321110 0.00000002 3 9 -78.3416281003 0.00000001 ----------------------------------- SPIN-FLIP CALCULATION CONVERGED ----------------------------------- NUMBER OF USED VECTORS / MAX = 29 / 150 NUMBER OF ITERATIONS / MAX = 9 / 100 NUMBER OF SINGLE EXCITATIONS = 279 NUMBER OF ATOMIC ORBITALS = 38 ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.661038 EV SYMMETRY OF STATE = A S-SQUARED = 1.2244 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.158247 8 -> 8 9 0.275773 9 -> 8 18 -0.943968 9 -> 9 STATE # 2 ENERGY = 0.761767 EV SYMMETRY OF STATE = A S-SQUARED = 0.5918 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.135968 6 -> 8 7 0.120284 7 -> 8 8 -0.601451 8 -> 8 9 -0.757142 9 -> 8 18 -0.136465 9 -> 9 54 -0.057848 9 -> 13 90 0.071962 9 -> 17 STATE # 3 ENERGY = 0.859838 EV SYMMETRY OF STATE = A S-SQUARED = 0.2662 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.081720 6 -> 8 7 -0.109841 7 -> 8 8 -0.780636 8 -> 8 9 0.524499 9 -> 8 18 0.294888 9 -> 9 90 -0.051545 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3732265510 0.000 (REFERENCE STATE) 1 A -78.3489338435 0.661 1.2244 2 A -78.3452321110 0.762 0.5918 3 A -78.3416281003 0.860 0.2662 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3452321110 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 97.04% ----------------------------------------------------------------------- SF-DFT ENERGY GRADIENT CALCULATION ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 2.241E-01 / 1.000E-10 ITER# 1 ERROR = 7.991E-03 / 1.000E-10 ITER# 2 ERROR = 6.783E-04 / 1.000E-10 ITER# 3 ERROR = 4.704E-05 / 1.000E-10 ITER# 4 ERROR = 3.476E-06 / 1.000E-10 ITER# 5 ERROR = 5.537E-07 / 1.000E-10 ITER# 6 ERROR = 1.102E-07 / 1.000E-10 ITER# 7 ERROR = 6.343E-09 / 1.000E-10 ITER# 8 ERROR = 2.546E-10 / 1.000E-10 ITER# 9 ERROR = 2.373E-11 / 1.000E-10 ------------------------- Z-VECTOR CONVERGED ------------------------- ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.27 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.31% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 2 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.0740095857 TWO ELECTRON ENERGY = 57.7961764530 NUCLEAR REPULSION ENERGY = 32.9326010217 ------------------ TOTAL ENERGY = -78.3452321110 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.7961764530 NUCLEUS-ELECTRON POTENTIAL ENERGY = -246.9156483231 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.9326010217 ------------------ TOTAL POTENTIAL ENERGY = -156.1868708484 TOTAL KINETIC ENERGY = 77.8416387375 VIRIAL RATIO (V/T) = 2.0064694601 --------------------------------------- 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 1.997291 0.000994 0.934075 0.513137 0.507796 2 0.001581 1.998126 0.802552 0.771193 0.806452 3 -0.000006 0.000377 0.041621 0.185747 0.459246 4 0.000020 0.000431 0.046869 0.247235 0.019977 5 0.000593 0.000010 0.064491 0.195271 0.205557 6 0.000521 0.000062 0.110392 0.087417 0.000972 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.665206 0.722934 0.908329 0.030996 2 0.480568 0.628696 0.016905 0.891021 3 0.076481 0.023107 0.036764 0.000320 4 0.228804 0.267539 0.017090 0.000609 5 0.316089 0.000210 0.015643 0.026219 6 0.232853 0.357515 0.005269 0.050836 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C -0.329669 -0.315961 2 C 0.384421 0.356734 3 H -0.017676 -0.015219 4 H -0.003669 -0.004401 5 H -0.042686 -0.040042 6 H 0.009279 0.018889 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99402 1.98085 2 C 1 S 0.69156 0.38357 3 C 1 X 0.68215 0.61426 4 C 1 Y 0.68115 0.62954 5 C 1 Z 0.61093 0.56111 6 C 1 S 0.72892 0.39884 7 C 1 X 0.18708 0.37828 8 C 1 Y 0.45914 0.56967 9 C 1 Z 0.41096 0.51306 10 C 1 XX 0.00708 0.18442 11 C 1 YY 0.00315 0.15143 12 C 1 ZZ 0.00137 0.15704 13 C 1 XY 0.00542 0.01025 14 C 1 XZ 0.00932 0.01658 15 C 1 YZ 0.00188 0.00303 16 C 2 S 1.99395 1.98108 17 C 2 S 0.72849 0.38901 18 C 2 X 0.76894 0.68130 19 C 2 Y 0.58951 0.52922 20 C 2 Z 0.54642 0.49229 21 C 2 S 0.64146 0.34607 22 C 2 X 0.25813 0.38089 23 C 2 Y 0.32017 0.40712 24 C 2 Z 0.36325 0.41650 25 C 2 XX 0.01236 0.18713 26 C 2 YY -0.00486 0.14541 27 C 2 ZZ -0.00931 0.13862 28 C 2 XY 0.01646 0.03044 29 C 2 XZ 0.01395 0.02543 30 C 2 YZ 0.00504 0.00760 31 H 3 S 0.52218 0.48503 32 H 3 S 0.30773 0.36756 33 H 4 S 0.52830 0.48636 34 H 4 S 0.27829 0.34335 35 H 5 S 0.49419 0.45243 36 H 5 S 0.31286 0.35175 37 H 6 S 0.49255 0.45368 38 H 6 S 0.34581 0.34980 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.4246051 2 0.4781419 5.1880026 3 -0.0633941 0.3473960 0.6319390 4 -0.0410490 0.3506308 -0.0685219 0.5528479 5 0.3786601 -0.0573848 -0.0009781 0.0032333 0.5181044 6 0.2971525 -0.0628058 -0.0165295 0.0094486 -0.0345933 6 6 0.6456876 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.474116 -0.474116 6.551939 -0.551939 2 C 6.243981 -0.243981 6.158099 -0.158099 3 H 0.829911 0.170089 0.852592 0.147408 4 H 0.806590 0.193410 0.829707 0.170293 5 H 0.807042 0.192958 0.804181 0.195819 6 H 0.838360 0.161640 0.803483 0.196517 ------------------------------- 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 1.378 1.577 1 5 1.093 0.906 1 6 1.150 0.821 2 3 1.109 0.905 2 4 1.088 0.918 2 6 1.740 0.105 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.475 3.307 0.168 2 C 3.711 3.529 0.182 3 H 0.908 0.905 0.003 4 H 0.911 0.911 -0.000 5 H 0.926 0.925 0.001 6 H 0.917 0.917 -0.000 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 -0.1217233 58.96504 59.08676 2 C 6.0 -0.0238885 59.02524 59.04913 3 H 1.0 -0.0043173 0.20555 0.20987 4 H 1.0 -0.0029847 0.21052 0.21350 5 H 1.0 -0.0264256 0.18302 0.20945 6 H 1.0 0.0158921 0.20185 0.18595 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.293790 -0.386154 0.170664 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.560566 -1.635419 0.928124 2.443640 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.31% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.31% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869091 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 16.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 98.75% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 84843 WORDS. USING 1060363 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 11/ 74 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9097 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 98.75% 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 -1.3372387600 -0.3009393500 0.1376426400 H 1.0 -1.7839196800 -1.1103863400 0.7503635900 H 1.0 -2.0950874600 0.1495375000 -0.4993320400 H 1.0 0.6106704600 -0.0353983800 0.9058301500 H 1.0 0.1481550100 -1.1040664200 -0.2838613700 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.2 SECONDS, CPU UTILIZATION IS 98.75% -------------------- 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 = 3244 II,JST,KST,LST = 7 1 1 1 NREC = 2 INTLOC = 996 II,JST,KST,LST = 8 1 1 1 NREC = 3 INTLOC = 8255 II,JST,KST,LST = 9 1 1 1 NREC = 7 INTLOC = 6199 II,JST,KST,LST = 10 1 1 1 NREC = 8 INTLOC = 6107 II,JST,KST,LST = 11 1 1 1 NREC = 9 INTLOC = 7507 II,JST,KST,LST = 12 1 1 1 NREC = 10 INTLOC =10489 II,JST,KST,LST = 13 1 1 1 NREC = 12 INTLOC = 157 II,JST,KST,LST = 14 1 1 1 NREC = 13 INTLOC = 6604 II,JST,KST,LST = 15 1 1 1 NREC = 14 INTLOC =14950 II,JST,KST,LST = 16 1 1 1 NREC = 16 INTLOC =10294 SCHWARZ INEQUALITY TEST SKIPPED 11 INTEGRAL BLOCKS. 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 = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 98.75% ----------------------------------------------------------------------- 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 = 28848 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 -78.3464310237 0.05373471 2 1 -78.3403798981 0.05440174 3 1 -78.3188100184 0.11900512 STATE ITERATION ENERGY RESIDUE NORM 1 2 -78.3488643630 0.00806665 2 2 -78.3448578645 0.01985122 3 2 -78.3413737458 0.01742662 STATE ITERATION ENERGY RESIDUE NORM 1 3 -78.3489320538 0.00113970 2 3 -78.3452265813 0.00205886 3 3 -78.3416243140 0.00176276 STATE ITERATION ENERGY RESIDUE NORM 1 4 -78.3489337939 0.00021075 2 4 -78.3452319693 0.00033957 3 4 -78.3416280243 0.00024614 STATE ITERATION ENERGY RESIDUE NORM 1 5 -78.3489338419 0.00003612 2 5 -78.3452321054 0.00006250 3 5 -78.3416280980 0.00004165 STATE ITERATION ENERGY RESIDUE NORM 1 6 -78.3489338435 0.00000554 2 6 -78.3452321109 0.00001019 3 6 -78.3416281002 0.00000667 STATE ITERATION ENERGY RESIDUE NORM 1 7 -78.3489338435 0.00000075 2 7 -78.3452321110 0.00000123 3 7 -78.3416281003 0.00000087 STATE ITERATION ENERGY RESIDUE NORM 1 8 -78.3489338435 0.00000011 2 8 -78.3452321110 0.00000014 3 8 -78.3416281003 0.00000010 STATE ITERATION ENERGY RESIDUE NORM 1 9 -78.3489338435 0.00000002 2 9 -78.3452321110 0.00000002 3 9 -78.3416281003 0.00000001 ----------------------------------- SPIN-FLIP CALCULATION CONVERGED ----------------------------------- NUMBER OF USED VECTORS / MAX = 29 / 150 NUMBER OF ITERATIONS / MAX = 9 / 100 NUMBER OF SINGLE EXCITATIONS = 279 NUMBER OF ATOMIC ORBITALS = 38 ----------------------------------- ALPHA -> BETA SPIN-FLIP EXCITATIONS ----------------------------------- STATE # 1 ENERGY = 0.661038 EV SYMMETRY OF STATE = A S-SQUARED = 1.2244 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.158247 8 -> 8 9 0.275773 9 -> 8 18 -0.943968 9 -> 9 STATE # 2 ENERGY = 0.761767 EV SYMMETRY OF STATE = A S-SQUARED = 0.5918 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.135968 6 -> 8 7 0.120284 7 -> 8 8 -0.601451 8 -> 8 9 -0.757142 9 -> 8 18 -0.136465 9 -> 9 54 -0.057848 9 -> 13 90 0.071962 9 -> 17 STATE # 3 ENERGY = 0.859838 EV SYMMETRY OF STATE = A S-SQUARED = 0.2662 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.081720 6 -> 8 7 -0.109841 7 -> 8 8 -0.780636 8 -> 8 9 0.524499 9 -> 8 18 0.294888 9 -> 9 90 -0.051545 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3732265510 0.000 (REFERENCE STATE) 1 A -78.3489338435 0.661 1.2244 2 A -78.3452321110 0.762 0.5918 3 A -78.3416281003 0.860 0.2662 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3416281003 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 17.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 98.75% ----------------------------------------------------------------------- SF-DFT ENERGY GRADIENT CALCULATION ----------------------------------------------------------------------- ------------------------- START Z-VECTOR LOOP ------------------------- INITIAL ERROR = 6.488E-02 / 1.000E-10 ITER# 1 ERROR = 4.315E-03 / 1.000E-10 ITER# 2 ERROR = 2.881E-04 / 1.000E-10 ITER# 3 ERROR = 2.486E-05 / 1.000E-10 ITER# 4 ERROR = 2.265E-06 / 1.000E-10 ITER# 5 ERROR = 3.955E-07 / 1.000E-10 ITER# 6 ERROR = 5.726E-08 / 1.000E-10 ITER# 7 ERROR = 2.926E-09 / 1.000E-10 ITER# 8 ERROR = 1.928E-10 / 1.000E-10 ITER# 9 ERROR = 1.453E-11 / 1.000E-10 ------------------------- Z-VECTOR CONVERGED ------------------------- ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.18 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 99.03% ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 3 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.1068084912 TWO ELECTRON ENERGY = 57.8325793692 NUCLEAR REPULSION ENERGY = 32.9326010217 ------------------ TOTAL ENERGY = -78.3416281003 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.8325793692 NUCLEUS-ELECTRON POTENTIAL ENERGY = -246.9797581885 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.9326010217 ------------------ TOTAL POTENTIAL ENERGY = -156.2145777976 TOTAL KINETIC ENERGY = 77.8729496973 VIRIAL RATIO (V/T) = 2.0060185007 --------------------------------------- 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 1.997291 0.000994 0.934075 0.513137 0.507796 2 0.001581 1.998126 0.802552 0.771193 0.806452 3 -0.000006 0.000377 0.041621 0.185747 0.459246 4 0.000020 0.000431 0.046869 0.247235 0.019977 5 0.000593 0.000010 0.064491 0.195271 0.205557 6 0.000521 0.000062 0.110392 0.087417 0.000972 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.665206 0.722934 0.908329 0.030996 2 0.480568 0.628696 0.016905 0.891021 3 0.076481 0.023107 0.036764 0.000320 4 0.228804 0.267539 0.017090 0.000609 5 0.316089 0.000210 0.015643 0.026219 6 0.232853 0.357515 0.005269 0.050836 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C -0.462362 -0.441829 2 C 0.501490 0.475752 3 H -0.029567 -0.031310 4 H -0.015661 -0.015325 5 H 0.016852 0.017309 6 H -0.010752 -0.004596 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99391 1.98036 2 C 1 S 0.68590 0.37692 3 C 1 X 0.72688 0.65430 4 C 1 Y 0.52386 0.47439 5 C 1 Z 0.71450 0.65962 6 C 1 S 0.72881 0.39155 7 C 1 X 0.19957 0.38673 8 C 1 Y 0.32816 0.42964 9 C 1 Z 0.43615 0.54001 10 C 1 XX 0.00472 0.17374 11 C 1 YY 0.00863 0.15853 12 C 1 ZZ -0.00180 0.14816 13 C 1 XY 0.00778 0.01390 14 C 1 XZ 0.00936 0.02052 15 C 1 YZ 0.00207 0.00306 16 C 2 S 1.99374 1.98071 17 C 2 S 0.70371 0.37904 18 C 2 X 0.76941 0.68936 19 C 2 Y 0.58077 0.52685 20 C 2 Z 0.62232 0.57298 21 C 2 S 0.62832 0.34569 22 C 2 X 0.23888 0.37735 23 C 2 Y 0.41154 0.46311 24 C 2 Z 0.35225 0.43774 25 C 2 XX 0.01275 0.18345 26 C 2 YY -0.00317 0.14316 27 C 2 ZZ -0.00883 0.13561 28 C 2 XY 0.01059 0.01964 29 C 2 XZ 0.01370 0.02826 30 C 2 YZ 0.00496 0.00735 31 H 3 S 0.50919 0.46759 32 H 3 S 0.31172 0.36485 33 H 4 S 0.52167 0.47903 34 H 4 S 0.28777 0.34679 35 H 5 S 0.52386 0.49224 36 H 5 S 0.32414 0.36179 37 H 6 S 0.47276 0.42803 38 H 6 S 0.34943 0.35795 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3540658 2 0.3914537 5.3797629 3 -0.0473891 0.3402148 0.5747680 4 -0.0388765 0.3673167 -0.0513488 0.5282355 5 0.3628615 -0.0542028 -0.0079781 0.0052939 0.6055391 6 0.3463873 -0.0935883 0.0126446 -0.0011787 -0.0635145 6 6 0.6214374 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.368503 -0.368503 6.411434 -0.411434 2 C 6.330957 -0.330957 6.290302 -0.290302 3 H 0.820911 0.179089 0.832438 0.167562 4 H 0.809442 0.190558 0.825820 0.174180 5 H 0.847999 0.152001 0.854026 0.145974 6 H 0.822188 0.177812 0.785979 0.214021 ------------------------------- 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 1.378 1.427 1 5 1.093 0.925 1 6 1.150 0.872 2 3 1.109 0.910 2 4 1.088 0.924 2 6 1.740 0.052 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.641 3.219 0.422 2 C 3.776 3.308 0.467 3 H 0.923 0.906 0.017 4 H 0.920 0.913 0.007 5 H 0.917 0.909 0.008 6 H 0.926 0.910 0.016 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 -0.2173965 58.87579 59.09319 2 C 6.0 -0.0071668 58.98320 58.99037 3 H 1.0 -0.0140495 0.19439 0.20843 4 H 1.0 -0.0085423 0.20451 0.21305 5 H 1.0 0.0096431 0.21546 0.20581 6 H 1.0 -0.0071139 0.18072 0.18783 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.293790 -0.386154 0.170664 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.111923 -1.191585 0.700915 1.774127 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 99.03% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.5 SECONDS, CPU UTILIZATION IS 99.03% ---------------------- GRADIENT OF THE ENERGY ---------------------- MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869091 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 27.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 99.17% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 84843 WORDS. USING 1060363 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 11/ 80 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 9091 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 99.17% ENERGY GAP= 0.0036040107 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.010381930 0.026812515 -0.004370207 2 C 0.033966298 -0.005296140 0.003187623 3 H -0.009584131 0.002556418 0.011926230 4 H 0.002238559 -0.007943236 -0.007449655 5 H -0.007307193 -0.012754322 0.005838718 6 H -0.008931602 -0.003375235 -0.009132709 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.033385775 0.055599372 -0.018755272 2 C 0.064144248 -0.007891239 -0.018839286 3 H -0.006525570 -0.028252643 -0.020092996 4 H -0.006628050 0.016841162 0.017408277 5 H 0.010558200 -0.005665339 -0.012393660 6 H -0.028163054 -0.030631313 0.052672938 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.023003845 0.028786858 -0.014385065 2 C 0.030177950 -0.002595099 -0.022026909 3 H 0.003058561 -0.030809061 -0.032019226 4 H -0.008866609 0.024784397 0.024857932 5 H 0.017865394 0.007088984 -0.018232378 6 H -0.019231451 -0.027256078 0.061805648 ESTIMATED Y E_X E_Y E_Z 1 C -0.021883852 0.041205943 -0.011562739 2 C 0.049055273 -0.006593689 -0.007825832 3 H -0.008054850 -0.012848112 -0.004083383 4 H -0.002194746 0.004448963 0.004979311 5 H 0.001625503 -0.009209831 -0.003277471 6 H -0.018547328 -0.017003274 0.021770114 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.177000423 0.482507654 -0.070609854 2 C 0.616457787 -0.097869476 0.078458435 3 H -0.183536988 0.073817417 0.251774711 4 H 0.049626088 -0.170556576 -0.161295978 5 H -0.152809312 -0.246748709 0.125380524 6 H -0.152737152 -0.041150312 -0.223707838 OVERLAP BETWEEN NORMALIZED X AND Y= 0.7460398768 OVERLAP BETWEEN ORTHO-NORMALIZED X AND Y= 0.0000000000 MEAN GRADIENT VECTOR UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.021883852 0.041205943 -0.011562739 2 C 0.049055273 -0.006593689 -0.007825832 3 H -0.008054850 -0.012848112 -0.004083383 4 H -0.002194746 0.004448963 0.004979311 5 H 0.001625503 -0.009209831 -0.003277471 6 H -0.018547328 -0.017003274 0.021770114 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.001520220 0.001902393 -0.000950644 2 C 0.001994324 -0.000171498 -0.001455659 3 H 0.000202126 -0.002036031 -0.002116005 4 H -0.000585954 0.001637888 0.001642748 5 H 0.001180643 0.000468479 -0.001204895 6 H -0.001270919 -0.001801231 0.004084455 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 -0.001520220 0.001902393 -0.000950644 2 C 0.001994324 -0.000171498 -0.001455659 3 H 0.000202126 -0.002036031 -0.002116005 4 H -0.000585954 0.001637888 0.001642748 5 H 0.001180643 0.000468479 -0.001204895 6 H -0.001270919 -0.001801231 0.004084455 NSERCH= 0 ENERGY= -78.3416281 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0015202 0.0019024 -0.0009506 2 C 6.0 0.0019943 -0.0001715 -0.0014557 3 H 1.0 0.0002021 -0.0020360 -0.0021160 4 H 1.0 -0.0005860 0.0016379 0.0016427 5 H 1.0 0.0011806 0.0004685 -0.0012049 6 H 1.0 -0.0012709 -0.0018012 0.0040845 MAXIMUM GRADIENT = 0.0040845 RMS GRADIENT = 0.0016989 NSERCH: 0 E= -78.3416281003 GRAD. MAX= 0.0040845 R.M.S.= 0.0016989 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.033043 RADIUS OF STEP TAKEN= 0.03304 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 0.0036878006 -0.0046148890 0.0023061038 C 6.0 -1.3420766583 -0.3005233236 0.1411738258 H 1.0 -1.7844100052 -1.1054472667 0.7554966677 H 1.0 -2.0936660330 0.1455642548 -0.5033170737 H 1.0 0.6078064166 -0.0365348317 0.9087530255 H 1.0 0.1512380493 -1.0996969338 -0.2937695792 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3848928 * 2.2307895 * 2.1626608 * 1.0897817 * 2 C 1.3848928 * 0.0000000 1.1049678 * 1.0859324 * 2.1120871 * 3 H 2.2307895 * 1.1049678 * 0.0000000 1.8014664 * 2.6246449 * 4 H 2.1626608 * 1.0859324 * 1.8014664 * 0.0000000 3.0536954 5 H 1.0897817 * 2.1120871 * 2.6246449 * 3.0536954 0.0000000 6 H 1.1439565 * 1.7486689 * 2.2017552 * 2.5756902 * 1.6687807 * 6 H 1 C 1.1439565 * 2 C 1.7486689 * 3 H 2.2017552 * 4 H 2.5756902 * 5 H 1.6687807 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 99.17% 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 = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 99.17% --------------------------- 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 -78.3759920244 -78.3759920244 0.005249048 0.002728638 2 1 -78.3760648746 -0.0000728502 0.001334646 0.000559927 3 2 -78.3760659429 -0.0000010683 0.000593614 0.000515322 4 3 -78.3760671685 -0.0000012256 0.000090038 0.000098772 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3762593593 -0.0001921908 0.000820738 0.000651393 6 5 -78.3762603245 -0.0000009651 0.000074846 0.000072987 7 6 -78.3762603414 -0.0000000170 0.000050039 0.000035283 8 7 -78.3762603455 -0.0000000041 0.000015667 0.000016095 9 8 -78.3762603467 -0.0000000012 0.000002684 0.000001619 10 9 -78.3762603467 -0.0000000000 0.000001115 0.000001068 11 10 -78.3762603467 0.0000000000 0.000000138 0.000000059 ----------------- 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 -78.3762603467 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3616248421 TOTAL ELECTRON NUMBER = 15.9999573571 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 33.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.7 SECONDS, CPU UTILIZATION IS 99.30% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28849 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 = 0.674535 EV SYMMETRY OF STATE = A S-SQUARED = 1.4680 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.240672 8 -> 8 18 -0.969127 9 -> 9 STATE # 2 ENERGY = 0.828314 EV SYMMETRY OF STATE = A S-SQUARED = 0.5376 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.967846 8 -> 8 18 -0.238785 9 -> 9 STATE # 3 ENERGY = 0.871267 EV SYMMETRY OF STATE = A S-SQUARED = 0.0775 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.164926 6 -> 8 7 0.167170 7 -> 8 9 -0.959713 9 -> 8 54 -0.075335 9 -> 13 90 0.093546 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3762603467 0.000 (REFERENCE STATE) 1 A -78.3514716437 0.675 1.4680 2 A -78.3458203565 0.828 0.5376 3 A -78.3442418686 0.871 0.0775 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3458203565 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 33.6 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.8 SECONDS, CPU UTILIZATION IS 99.30% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 38.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.5 SECONDS, CPU UTILIZATION IS 99.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 38.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.5 SECONDS, CPU UTILIZATION IS 99.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868883 WORDS. STEP CPU TIME = 5.44 TOTAL CPU TIME = 43.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.0 SECONDS, CPU UTILIZATION IS 99.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 43.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 99.43% BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0036878006 -0.0046148890 0.0023061038 C 6.0 -1.3420766583 -0.3005233236 0.1411738258 H 1.0 -1.7844100052 -1.1054472667 0.7554966677 H 1.0 -2.0936660330 0.1455642548 -0.5033170737 H 1.0 0.6078064166 -0.0365348317 0.9087530255 H 1.0 0.1512380493 -1.0996969338 -0.2937695792 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3848928 * 2.2307895 * 2.1626608 * 1.0897817 * 2 C 1.3848928 * 0.0000000 1.1049678 * 1.0859324 * 2.1120871 * 3 H 2.2307895 * 1.1049678 * 0.0000000 1.8014664 * 2.6246449 * 4 H 2.1626608 * 1.0859324 * 1.8014664 * 0.0000000 3.0536954 5 H 1.0897817 * 2.1120871 * 2.6246449 * 3.0536954 0.0000000 6 H 1.1439565 * 1.7486689 * 2.2017552 * 2.5756902 * 1.6687807 * 6 H 1 C 1.1439565 * 2 C 1.7486689 * 3 H 2.2017552 * 4 H 2.5756902 * 5 H 1.6687807 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 43.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 99.43% 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 = 43.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 99.43% ----------------------------------------------------------------------- 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 = 28849 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 = 0.674535 EV SYMMETRY OF STATE = A S-SQUARED = 1.4680 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.240672 8 -> 8 18 -0.969127 9 -> 9 STATE # 2 ENERGY = 0.828314 EV SYMMETRY OF STATE = A S-SQUARED = 0.5376 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.967846 8 -> 8 18 -0.238785 9 -> 9 STATE # 3 ENERGY = 0.871267 EV SYMMETRY OF STATE = A S-SQUARED = 0.0775 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.164926 6 -> 8 7 0.167170 7 -> 8 9 -0.959713 9 -> 8 54 -0.075335 9 -> 13 90 0.093546 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3762603467 0.000 (REFERENCE STATE) 1 A -78.3514716437 0.675 1.4680 2 A -78.3458203565 0.828 0.5376 3 A -78.3442418686 0.871 0.0775 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3442418686 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 43.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.2 SECONDS, CPU UTILIZATION IS 99.43% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.27 TOTAL CPU TIME = 49.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 96.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 49.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 96.88% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868883 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 54.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.2 SECONDS, CPU UTILIZATION IS 97.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 54.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.3 SECONDS, CPU UTILIZATION IS 97.09% ENERGY GAP= 0.0015784878 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.031542672 0.094471227 -0.025027825 2 C 0.093425597 -0.030127245 -0.003278549 3 H -0.016153582 -0.005837271 0.004926443 4 H -0.000957257 -0.001538579 -0.002289343 5 H -0.007609041 -0.032569936 0.002638606 6 H -0.037163046 -0.024398196 0.023030668 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.007851077 -0.022743873 0.006855760 2 C -0.020195895 0.014294925 -0.004188810 3 H 0.002525985 -0.009726823 -0.008155488 4 H 0.000572807 0.003839040 0.006929925 5 H 0.004967470 0.013621332 -0.007509155 6 H 0.004278556 0.000715399 0.006067768 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.039393749 -0.117215100 0.031883585 2 C -0.113621493 0.044422170 -0.000910261 3 H 0.018679567 -0.003889552 -0.013081931 4 H 0.001530063 0.005377619 0.009219268 5 H 0.012576512 0.046191268 -0.010147761 6 H 0.041441602 0.025113595 -0.016962900 ESTIMATED Y E_X E_Y E_Z 1 C 0.107235556 -0.020649782 0.084490986 2 C 0.026479822 -0.021791218 0.210540467 3 H -0.104337245 0.278856276 0.365962772 4 H 0.092599337 -0.272688991 -0.269249395 5 H -0.209555525 -0.164114388 0.200562643 6 H 0.087578055 0.200388103 -0.592307473 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.109888486 -0.021160643 0.086581231 2 C 0.027134914 -0.022330316 0.215749086 3 H -0.106918473 0.285754978 0.375016426 4 H 0.094890177 -0.279435119 -0.275910429 5 H -0.214739777 -0.168174459 0.205524417 6 H 0.089744673 0.205345560 -0.606960731 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 -0.011845797 0.035863677 -0.009086032 2 C 0.036614851 -0.007916160 -0.003733680 3 H -0.006813798 -0.007782047 -0.001614523 4 H -0.000192225 0.001150230 0.002320291 5 H -0.001320786 -0.009474302 -0.002435275 6 H -0.016442245 -0.011841399 0.014549218 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000647648 -0.001927061 0.000524178 2 C -0.001867980 0.000730317 -0.000014965 3 H 0.000307099 -0.000063946 -0.000215072 4 H 0.000025155 0.000088410 0.000151568 5 H 0.000206763 0.000759402 -0.000166833 6 H 0.000681316 0.000412877 -0.000278877 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001949815 -0.000009104 0.002039632 2 C 0.002648270 0.005165246 -0.000358007 3 H -0.002963687 -0.004124238 0.000768831 4 H 0.001877344 -0.001949753 0.000443932 5 H -0.001144655 0.001674762 -0.002031492 6 H -0.002367086 -0.000756913 -0.000862895 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 0.002597463 -0.001936165 0.002563810 2 C 0.000780289 0.005895563 -0.000372972 3 H -0.002656588 -0.004188184 0.000553759 4 H 0.001902499 -0.001861343 0.000595500 5 H -0.000937892 0.002434164 -0.002198325 6 H -0.001685771 -0.000344036 -0.001141772 NSERCH= 1 ENERGY= -78.3442419 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0025975 -0.0019362 0.0025638 2 C 6.0 0.0007803 0.0058956 -0.0003730 3 H 1.0 -0.0026566 -0.0041882 0.0005538 4 H 1.0 0.0019025 -0.0018613 0.0005955 5 H 1.0 -0.0009379 0.0024342 -0.0021983 6 H 1.0 -0.0016858 -0.0003440 -0.0011418 MAXIMUM GRADIENT = 0.0058956 RMS GRADIENT = 0.0023667 NSERCH: 1 E= -78.3442418686 GRAD. MAX= 0.0058956 R.M.S.= 0.0023667 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0026137683 PREDICTED ENERGY CHANGE WAS -0.0001190864 RATIO= 21.949 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.558508 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08987816 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002977557 -0.0025477127 0.0007484592 C 6.0 -1.3441140261 -0.3126994769 0.1292224164 H 1.0 -1.7796536275 -1.0980714370 0.7624873192 H 1.0 -2.0995145485 0.1530170031 -0.5012691131 H 1.0 0.6050987167 -0.0432191020 0.9108247451 H 1.0 0.1610608111 -1.0977322646 -0.2913708568 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3851144 * 2.2240786 * 2.1640086 * 1.0937998 * 2 C 1.3851144 * 0.0000000 1.0988759 * 1.0885960 * 2.1172983 * 3 H 2.2240786 * 1.0988759 * 0.0000000 1.8068242 * 2.6118501 * 4 H 2.1640086 * 1.0885960 * 1.8068242 * 0.0000000 3.0573601 5 H 1.0937998 * 2.1172983 * 2.6118501 * 3.0573601 0.0000000 6 H 1.1449015 * 1.7489215 * 2.2083907 * 2.5920324 * 1.6596511 * 6 H 1 C 1.1449015 * 2 C 1.7489215 * 3 H 2.2083907 * 4 H 2.5920324 * 5 H 1.6596511 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 54.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.3 SECONDS, CPU UTILIZATION IS 97.09% 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 = 54.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.3 SECONDS, CPU UTILIZATION IS 97.09% --------------------------- 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 -78.3752353341 -78.3752353341 0.006822079 0.004839404 2 1 -78.3754271733 -0.0001918391 0.003766412 0.000887926 3 2 -78.3754330434 -0.0000058702 0.000836488 0.000951001 4 3 -78.3754371311 -0.0000040877 0.000134728 0.000131572 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3756137062 -0.0001765751 0.000780513 0.000610919 6 5 -78.3756146845 -0.0000009783 0.000119988 0.000071160 7 6 -78.3756147037 -0.0000000192 0.000066819 0.000051897 8 7 -78.3756147149 -0.0000000112 0.000015045 0.000014703 9 8 -78.3756147161 -0.0000000012 0.000003064 0.000001575 10 9 -78.3756147162 -0.0000000000 0.000001348 0.000000819 11 10 -78.3756147161 0.0000000000 0.000000347 0.000000189 ----------------- 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 -78.3756147161 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3612140924 TOTAL ELECTRON NUMBER = 15.9999598991 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 60.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 62.1 SECONDS, CPU UTILIZATION IS 97.35% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28847 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 = 0.673642 EV SYMMETRY OF STATE = A S-SQUARED = 1.4609 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.236635 8 -> 8 18 -0.970207 9 -> 9 STATE # 2 ENERGY = 0.829862 EV SYMMETRY OF STATE = A S-SQUARED = 0.5159 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.058446 7 -> 8 8 -0.936753 8 -> 8 9 0.249467 9 -> 8 18 0.226125 9 -> 9 STATE # 3 ENERGY = 0.845276 EV SYMMETRY OF STATE = A S-SQUARED = 0.1064 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.161975 6 -> 8 7 -0.160690 7 -> 8 8 0.250942 8 -> 8 9 0.927905 9 -> 8 18 -0.066641 9 -> 9 54 -0.070853 9 -> 13 90 0.090749 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3756147161 0.000 (REFERENCE STATE) 1 A -78.3508588163 0.674 1.4609 2 A -78.3451178389 0.830 0.5159 3 A -78.3445513820 0.845 0.1064 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3451178389 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 60.5 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 62.1 SECONDS, CPU UTILIZATION IS 97.35% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.72 TOTAL CPU TIME = 65.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.9 SECONDS, CPU UTILIZATION IS 97.53% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 65.2 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 66.9 SECONDS, CPU UTILIZATION IS 97.53% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869059 WORDS. STEP CPU TIME = 5.34 TOTAL CPU TIME = 70.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.2 SECONDS, CPU UTILIZATION IS 97.69% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 70.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.3 SECONDS, CPU UTILIZATION IS 97.70% BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002977557 -0.0025477127 0.0007484592 C 6.0 -1.3441140261 -0.3126994769 0.1292224164 H 1.0 -1.7796536275 -1.0980714370 0.7624873192 H 1.0 -2.0995145485 0.1530170031 -0.5012691131 H 1.0 0.6050987167 -0.0432191020 0.9108247451 H 1.0 0.1610608111 -1.0977322646 -0.2913708568 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3851144 * 2.2240786 * 2.1640086 * 1.0937998 * 2 C 1.3851144 * 0.0000000 1.0988759 * 1.0885960 * 2.1172983 * 3 H 2.2240786 * 1.0988759 * 0.0000000 1.8068242 * 2.6118501 * 4 H 2.1640086 * 1.0885960 * 1.8068242 * 0.0000000 3.0573601 5 H 1.0937998 * 2.1172983 * 2.6118501 * 3.0573601 0.0000000 6 H 1.1449015 * 1.7489215 * 2.2083907 * 2.5920324 * 1.6596511 * 6 H 1 C 1.1449015 * 2 C 1.7489215 * 3 H 2.2083907 * 4 H 2.5920324 * 5 H 1.6596511 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 70.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.3 SECONDS, CPU UTILIZATION IS 97.70% 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 = 70.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.3 SECONDS, CPU UTILIZATION IS 97.70% ----------------------------------------------------------------------- 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 = 28847 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 = 0.673642 EV SYMMETRY OF STATE = A S-SQUARED = 1.4609 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.236635 8 -> 8 18 -0.970207 9 -> 9 STATE # 2 ENERGY = 0.829862 EV SYMMETRY OF STATE = A S-SQUARED = 0.5159 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 -0.058446 7 -> 8 8 -0.936753 8 -> 8 9 0.249467 9 -> 8 18 0.226125 9 -> 9 STATE # 3 ENERGY = 0.845276 EV SYMMETRY OF STATE = A S-SQUARED = 0.1064 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.161975 6 -> 8 7 -0.160690 7 -> 8 8 0.250942 8 -> 8 9 0.927905 9 -> 8 18 -0.066641 9 -> 9 54 -0.070853 9 -> 13 90 0.090749 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3756147161 0.000 (REFERENCE STATE) 1 A -78.3508588163 0.674 1.4609 2 A -78.3451178389 0.830 0.5159 3 A -78.3445513820 0.845 0.1064 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3445513820 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 70.7 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 72.4 SECONDS, CPU UTILIZATION IS 97.70% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 75.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.5 SECONDS, CPU UTILIZATION IS 97.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 75.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 77.5 SECONDS, CPU UTILIZATION IS 97.84% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869059 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 81.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 82.9 SECONDS, CPU UTILIZATION IS 97.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 81.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.0 SECONDS, CPU UTILIZATION IS 97.97% ENERGY GAP= 0.0005664569 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.035402875 0.086400179 -0.026849441 2 C 0.083741342 -0.027004303 -0.008252362 3 H -0.009969738 -0.014929654 -0.009449978 4 H -0.004529527 0.009474281 0.006633862 5 H 0.002450987 -0.023358277 -0.004114972 6 H -0.036290190 -0.030582227 0.042032892 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.008100210 -0.011315480 0.007022707 2 C -0.012724887 -0.001432742 0.000719506 3 H -0.000221482 0.006234717 0.006193433 4 H 0.002154414 -0.003141855 -0.003475398 5 H -0.001447403 0.002398893 0.002179964 6 H 0.004139149 0.007256468 -0.012640211 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.043503084 -0.097715659 0.033872148 2 C -0.096466230 0.025571560 0.008971868 3 H 0.009748255 0.021164371 0.015643411 4 H 0.006683941 -0.012616137 -0.010109260 5 H -0.003898390 0.025757170 0.006294936 6 H 0.040429339 0.037838695 -0.054673103 ESTIMATED Y E_X E_Y E_Z 1 C -0.019894352 -0.220867160 -0.013942405 2 C -0.257730980 0.111498716 -0.199449915 3 H 0.136202519 -0.269668113 -0.370255116 4 H -0.083764913 0.266930320 0.271576303 5 H 0.222436943 0.248689577 -0.209019454 6 H 0.002750783 -0.136583340 0.521090587 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.019958274 -0.221576823 -0.013987203 2 C -0.258559089 0.111856970 -0.200090762 3 H 0.136640148 -0.270534577 -0.371444774 4 H -0.084034056 0.267787987 0.272448898 5 H 0.223151649 0.249488636 -0.209691049 6 H 0.002759622 -0.137022193 0.522764890 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 -0.013651333 0.037542350 -0.009913367 2 C 0.035508228 -0.014218522 -0.003766428 3 H -0.005095610 -0.004347469 -0.001628273 4 H -0.001187556 0.003166213 0.001579232 5 H 0.000501792 -0.010479692 -0.000967504 6 H -0.016075521 -0.011662880 0.014696341 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000282226 -0.000633930 0.000219746 2 C -0.000625825 0.000165895 0.000058205 3 H 0.000063242 0.000137304 0.000101487 4 H 0.000043362 -0.000081847 -0.000065584 5 H -0.000025291 0.000167100 0.000040838 6 H 0.000262285 0.000245478 -0.000354692 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.001620076 0.000968713 0.001990415 2 C -0.000937225 -0.004188135 -0.002287774 3 H -0.000470462 0.000858364 0.000757532 4 H 0.000468471 0.000971189 0.000313770 5 H 0.001020600 0.000790003 -0.000520887 6 H -0.001701460 0.000599866 -0.000253057 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 0.001902302 0.000334783 0.002210161 2 C -0.001563049 -0.004022239 -0.002229569 3 H -0.000407220 0.000995667 0.000859019 4 H 0.000511833 0.000889342 0.000248186 5 H 0.000995309 0.000957103 -0.000480048 6 H -0.001439175 0.000845344 -0.000607748 NSERCH= 2 ENERGY= -78.3445514 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019023 0.0003348 0.0022102 2 C 6.0 -0.0015630 -0.0040222 -0.0022296 3 H 1.0 -0.0004072 0.0009957 0.0008590 4 H 1.0 0.0005118 0.0008893 0.0002482 5 H 1.0 0.0009953 0.0009571 -0.0004800 6 H 1.0 -0.0014392 0.0008453 -0.0006077 MAXIMUM GRADIENT = 0.0040222 RMS GRADIENT = 0.0015002 NSERCH: 2 E= -78.3445513820 GRAD. MAX= 0.0040222 R.M.S.= 0.0015002 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003095133 PREDICTED ENERGY CHANGE WAS -0.0002908890 RATIO= 1.064 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.091869 RADIUS OF STEP TAKEN= 0.09187 CURRENT TRUST RADIUS= 0.10000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0063726862 0.0019754063 -0.0066450380 C 6.0 -1.3493712458 -0.2883722634 0.1471545082 H 1.0 -1.7606533413 -1.0966809694 0.7537580325 H 1.0 -2.1102196943 0.1422482607 -0.5130689035 H 1.0 0.6047793290 -0.0630630289 0.9110126510 H 1.0 0.1644172085 -1.0973603953 -0.2815682803 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3826067 * 2.2051665 * 2.1684819 * 1.1044602 * 2 C 1.3826067 * 0.0000000 1.0910929 * 1.0955452 * 2.1102009 * 3 H 2.2051665 * 1.0910929 * 0.0000000 1.8060988 * 2.5861877 * 4 H 2.1684819 * 1.0955452 * 1.8060988 * 0.0000000 3.0726830 5 H 1.1044602 * 2.1102009 * 2.5861877 * 3.0726830 0.0000000 6 H 1.1459892 * 1.7691299 * 2.1858174 * 2.6008066 * 1.6388835 * 6 H 1 C 1.1459892 * 2 C 1.7691299 * 3 H 2.1858174 * 4 H 2.6008066 * 5 H 1.6388835 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 81.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.0 SECONDS, CPU UTILIZATION IS 97.97% 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 = 81.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 83.0 SECONDS, CPU UTILIZATION IS 97.97% --------------------------- 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 -78.3744360379 -78.3744360379 0.013462341 0.007966358 2 1 -78.3750584968 -0.0006224589 0.006428767 0.001276039 3 2 -78.3750808985 -0.0000224016 0.001284992 0.001025341 4 3 -78.3750867876 -0.0000058891 0.000337818 0.000240112 5 4 -78.3750872129 -0.0000004253 0.000236790 0.000091805 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 6 5 -78.3752521526 -0.0001649397 0.000793912 0.000626831 7 6 -78.3752530576 -0.0000009051 0.000083714 0.000070559 8 7 -78.3752530758 -0.0000000182 0.000042153 0.000033821 9 8 -78.3752530794 -0.0000000036 0.000014503 0.000015760 10 9 -78.3752530804 -0.0000000010 0.000002261 0.000001590 11 10 -78.3752530804 0.0000000000 0.000000862 0.000000818 12 11 -78.3752530804 -0.0000000000 0.000000199 0.000000083 ----------------- 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 -78.3752530804 AFTER 12 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3598648453 TOTAL ELECTRON NUMBER = 15.9999732217 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.84 TOTAL CPU TIME = 87.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 88.8 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 = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28851 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 = 0.671957 EV SYMMETRY OF STATE = A S-SQUARED = 1.4454 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.228690 8 -> 8 18 -0.971606 9 -> 9 STATE # 2 ENERGY = 0.831192 EV SYMMETRY OF STATE = A S-SQUARED = 0.4919 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.060739 6 -> 8 7 0.086446 7 -> 8 8 -0.880441 8 -> 8 9 0.411849 9 -> 8 18 0.193128 9 -> 9 STATE # 3 ENERGY = 0.844310 EV SYMMETRY OF STATE = A S-SQUARED = 0.1477 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.161221 6 -> 8 7 -0.148063 7 -> 8 8 -0.411145 8 -> 8 9 -0.866713 9 -> 8 18 0.124279 9 -> 9 54 -0.065657 9 -> 13 90 0.084804 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3752530804 0.000 (REFERENCE STATE) 1 A -78.3505591160 0.672 1.4454 2 A -78.3447073328 0.831 0.4919 3 A -78.3442252513 0.844 0.1477 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3447073328 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 87.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 88.9 SECONDS, CPU UTILIZATION IS 98.10% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.71 TOTAL CPU TIME = 91.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 93.6 SECONDS, CPU UTILIZATION IS 98.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 91.9 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 93.6 SECONDS, CPU UTILIZATION IS 98.19% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868755 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 97.3 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 99.0 SECONDS, CPU UTILIZATION IS 98.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 97.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 99.1 SECONDS, CPU UTILIZATION IS 98.28% BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0063726862 0.0019754063 -0.0066450380 C 6.0 -1.3493712458 -0.2883722634 0.1471545082 H 1.0 -1.7606533413 -1.0966809694 0.7537580325 H 1.0 -2.1102196943 0.1422482607 -0.5130689035 H 1.0 0.6047793290 -0.0630630289 0.9110126510 H 1.0 0.1644172085 -1.0973603953 -0.2815682803 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3826067 * 2.2051665 * 2.1684819 * 1.1044602 * 2 C 1.3826067 * 0.0000000 1.0910929 * 1.0955452 * 2.1102009 * 3 H 2.2051665 * 1.0910929 * 0.0000000 1.8060988 * 2.5861877 * 4 H 2.1684819 * 1.0955452 * 1.8060988 * 0.0000000 3.0726830 5 H 1.1044602 * 2.1102009 * 2.5861877 * 3.0726830 0.0000000 6 H 1.1459892 * 1.7691299 * 2.1858174 * 2.6008066 * 1.6388835 * 6 H 1 C 1.1459892 * 2 C 1.7691299 * 3 H 2.1858174 * 4 H 2.6008066 * 5 H 1.6388835 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 97.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 99.1 SECONDS, CPU UTILIZATION IS 98.28% 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 = 97.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 99.1 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 = 28851 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 = 0.671957 EV SYMMETRY OF STATE = A S-SQUARED = 1.4454 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.228690 8 -> 8 18 -0.971606 9 -> 9 STATE # 2 ENERGY = 0.831192 EV SYMMETRY OF STATE = A S-SQUARED = 0.4919 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.060739 6 -> 8 7 0.086446 7 -> 8 8 -0.880441 8 -> 8 9 0.411849 9 -> 8 18 0.193128 9 -> 9 STATE # 3 ENERGY = 0.844310 EV SYMMETRY OF STATE = A S-SQUARED = 0.1477 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.161221 6 -> 8 7 -0.148063 7 -> 8 8 -0.411145 8 -> 8 9 -0.866713 9 -> 8 18 0.124279 9 -> 9 54 -0.065657 9 -> 13 90 0.084804 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3752530804 0.000 (REFERENCE STATE) 1 A -78.3505591160 0.672 1.4454 2 A -78.3447073328 0.831 0.4919 3 A -78.3442252513 0.844 0.1477 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3442252513 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 97.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 99.2 SECONDS, CPU UTILIZATION IS 98.27% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.26 TOTAL CPU TIME = 102.7 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.4 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 102.7 ( 1.7 MIN) TOTAL WALL CLOCK TIME= 104.4 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868755 WORDS. STEP CPU TIME = 5.43 TOTAL CPU TIME = 108.1 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.2 SECONDS, CPU UTILIZATION IS 97.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 108.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.3 SECONDS, CPU UTILIZATION IS 97.25% ENERGY GAP= 0.0004820815 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.037308354 0.074597286 -0.030436934 2 C 0.070176838 -0.023930771 -0.003778313 3 H -0.003735280 -0.016666557 -0.019437414 4 H -0.009073314 0.014611207 0.007439476 5 H 0.009756209 -0.017567417 -0.003897666 6 H -0.029816099 -0.031043748 0.050110851 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.005194536 0.000331941 -0.002928255 2 C 0.004701735 0.000130653 0.017662157 3 H 0.000464680 0.012067830 0.008001936 4 H 0.000557225 -0.009729889 -0.014557254 5 H -0.003895467 -0.008835849 0.010951344 6 H 0.003366363 0.006035314 -0.019129928 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.032113818 -0.074265346 0.027508680 2 C -0.065475103 0.024061424 0.021440469 3 H 0.004199960 0.028734387 0.027439350 4 H 0.009630539 -0.024341096 -0.021996730 5 H -0.013651676 0.008731569 0.014849010 6 H 0.033182462 0.037079062 -0.069240779 ESTIMATED Y E_X E_Y E_Z 1 C -0.054884767 0.376798610 -0.044211584 2 C 0.409869846 -0.149871153 0.175174068 3 H -0.146583979 0.221504300 0.326908131 4 H 0.068617670 -0.233407303 -0.242099923 5 H -0.205735088 -0.281159284 0.188855882 6 H -0.071283681 0.066134830 -0.404626574 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.055063288 0.378024199 -0.044355388 2 C 0.411203004 -0.150358629 0.175743845 3 H -0.147060764 0.222224773 0.327971444 4 H 0.068840858 -0.234166492 -0.242887386 5 H -0.206404270 -0.282073793 0.189470162 6 H -0.071515541 0.066349942 -0.405942677 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 -0.021251445 0.037464614 -0.016682594 2 C 0.037439287 -0.011900059 0.006941922 3 H -0.001635300 -0.002299364 -0.005717739 4 H -0.004258044 0.002440659 -0.003558889 5 H 0.002930371 -0.013201633 0.003526839 6 H -0.013224868 -0.012504217 0.015490462 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000203512 -0.000470634 0.000174328 2 C -0.000414929 0.000152482 0.000135872 3 H 0.000026616 0.000182095 0.000173889 4 H 0.000061031 -0.000154254 -0.000139398 5 H -0.000086513 0.000055334 0.000094101 6 H 0.000210284 0.000234977 -0.000438792 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.007334947 -0.002225336 -0.004845932 2 C 0.000113652 0.001794140 0.009869371 3 H 0.004373010 0.002022453 -0.005057344 4 H -0.002640678 0.000154701 -0.004688136 5 H 0.003896425 -0.001419106 0.003525282 6 H 0.001592537 -0.000326851 0.001196758 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 -0.007131435 -0.002695970 -0.004671604 2 C -0.000301276 0.001946622 0.010005244 3 H 0.004399626 0.002204548 -0.004883455 4 H -0.002579647 0.000000446 -0.004827533 5 H 0.003809911 -0.001363773 0.003619383 6 H 0.001802821 -0.000091873 0.000757965 NSERCH= 3 ENERGY= -78.3442253 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0071314 -0.0026960 -0.0046716 2 C 6.0 -0.0003013 0.0019466 0.0100052 3 H 1.0 0.0043996 0.0022045 -0.0048835 4 H 1.0 -0.0025796 0.0000004 -0.0048275 5 H 1.0 0.0038099 -0.0013638 0.0036194 6 H 1.0 0.0018028 -0.0000919 0.0007580 MAXIMUM GRADIENT = 0.0100052 RMS GRADIENT = 0.0040502 NSERCH: 3 E= -78.3442252513 GRAD. MAX= 0.0100052 R.M.S.= 0.0040502 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0003261307 PREDICTED ENERGY CHANGE WAS -0.0002057033 RATIO= -1.585 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.116477 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07780035 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 0.0004982207 0.0005753603 -0.0047750398 C 6.0 -1.3455268946 -0.2985503839 0.1323324196 H 1.0 -1.7687142620 -1.0961506284 0.7597955952 H 1.0 -2.1087863645 0.1469444372 -0.5032902602 H 1.0 0.5994473842 -0.0563041636 0.9115765602 H 1.0 0.1656614862 -1.0977676116 -0.2849963049 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3856617 * 2.2175412 * 2.1723312 * 1.0962097 * 2 C 1.3856617 * 0.0000000 1.0995289 * 1.0885986 * 2.1092249 * 3 H 2.2175412 * 1.0995289 * 0.0000000 1.8045277 * 2.5908508 * 4 H 2.1723312 * 1.0885986 * 1.8045277 * 0.0000000 3.0623011 5 H 1.0962097 * 2.1092249 * 2.5908508 * 3.0623011 0.0000000 6 H 1.1454956 * 1.7597164 * 2.1985000 * 2.6019365 * 1.6445677 * 6 H 1 C 1.1454956 * 2 C 1.7597164 * 3 H 2.1985000 * 4 H 2.6019365 * 5 H 1.6445677 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 108.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.3 SECONDS, CPU UTILIZATION IS 97.25% 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 = 108.2 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 111.3 SECONDS, CPU UTILIZATION IS 97.25% --------------------------- 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 -78.3749174040 -78.3749174040 0.008116097 0.004552487 2 1 -78.3751495634 -0.0002321594 0.004056910 0.000942801 3 2 -78.3751575212 -0.0000079578 0.000720472 0.000609880 4 3 -78.3751598456 -0.0000023244 0.000194922 0.000181289 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3753294754 -0.0001696298 0.000764354 0.000621600 6 5 -78.3753304300 -0.0000009546 0.000128896 0.000067831 7 6 -78.3753304481 -0.0000000181 0.000064795 0.000036686 8 7 -78.3753304540 -0.0000000059 0.000014210 0.000015176 9 8 -78.3753304547 -0.0000000006 0.000002744 0.000002119 10 9 -78.3753304548 -0.0000000001 0.000001458 0.000000791 11 10 -78.3753304547 0.0000000000 0.000000383 0.000000208 ----------------- 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 -78.3753304547 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3603854483 TOTAL ELECTRON NUMBER = 15.9999602805 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.76 TOTAL CPU TIME = 114.0 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.0 SECONDS, CPU UTILIZATION IS 97.38% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28861 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 = 0.673477 EV SYMMETRY OF STATE = A S-SQUARED = 1.4542 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.233096 8 -> 8 18 0.970933 9 -> 9 STATE # 2 ENERGY = 0.827975 EV SYMMETRY OF STATE = A S-SQUARED = 0.3167 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.110268 6 -> 8 7 -0.135181 7 -> 8 8 -0.670705 8 -> 8 9 0.696295 9 -> 8 18 0.148806 9 -> 9 54 -0.055068 9 -> 13 90 0.067739 9 -> 17 STATE # 3 ENERGY = 0.836241 EV SYMMETRY OF STATE = A S-SQUARED = 0.3134 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.125085 6 -> 8 7 -0.108260 7 -> 8 8 0.701640 8 -> 8 9 0.661228 9 -> 8 18 -0.178811 9 -> 9 90 0.064953 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3753304547 0.000 (REFERENCE STATE) 1 A -78.3505806250 0.673 1.4542 2 A -78.3449029440 0.828 0.3167 3 A -78.3445991486 0.836 0.3134 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3449029440 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 114.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 117.1 SECONDS, CPU UTILIZATION IS 97.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.18 TOTAL CPU TIME = 119.2 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 97.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 119.2 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 122.3 SECONDS, CPU UTILIZATION IS 97.49% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869027 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 124.6 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.7 SECONDS, CPU UTILIZATION IS 97.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 124.7 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.8 SECONDS, CPU UTILIZATION IS 97.59% BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0004982207 0.0005753603 -0.0047750398 C 6.0 -1.3455268946 -0.2985503839 0.1323324196 H 1.0 -1.7687142620 -1.0961506284 0.7597955952 H 1.0 -2.1087863645 0.1469444372 -0.5032902602 H 1.0 0.5994473842 -0.0563041636 0.9115765602 H 1.0 0.1656614862 -1.0977676116 -0.2849963049 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3856617 * 2.2175412 * 2.1723312 * 1.0962097 * 2 C 1.3856617 * 0.0000000 1.0995289 * 1.0885986 * 2.1092249 * 3 H 2.2175412 * 1.0995289 * 0.0000000 1.8045277 * 2.5908508 * 4 H 2.1723312 * 1.0885986 * 1.8045277 * 0.0000000 3.0623011 5 H 1.0962097 * 2.1092249 * 2.5908508 * 3.0623011 0.0000000 6 H 1.1454956 * 1.7597164 * 2.1985000 * 2.6019365 * 1.6445677 * 6 H 1 C 1.1454956 * 2 C 1.7597164 * 3 H 2.1985000 * 4 H 2.6019365 * 5 H 1.6445677 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 124.7 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.8 SECONDS, CPU UTILIZATION IS 97.59% 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 = 124.7 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.8 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 = 28861 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 = 0.673477 EV SYMMETRY OF STATE = A S-SQUARED = 1.4542 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.233096 8 -> 8 18 0.970933 9 -> 9 STATE # 2 ENERGY = 0.827975 EV SYMMETRY OF STATE = A S-SQUARED = 0.3167 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.110268 6 -> 8 7 -0.135181 7 -> 8 8 -0.670705 8 -> 8 9 0.696295 9 -> 8 18 0.148806 9 -> 9 54 -0.055068 9 -> 13 90 0.067739 9 -> 17 STATE # 3 ENERGY = 0.836241 EV SYMMETRY OF STATE = A S-SQUARED = 0.3134 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.125085 6 -> 8 7 -0.108260 7 -> 8 8 0.701640 8 -> 8 9 0.661228 9 -> 8 18 -0.178811 9 -> 9 90 0.064953 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3753304547 0.000 (REFERENCE STATE) 1 A -78.3505806250 0.673 1.4542 2 A -78.3449029440 0.828 0.3167 3 A -78.3445991486 0.836 0.3134 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3445991486 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 124.8 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 127.8 SECONDS, CPU UTILIZATION IS 97.59% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 129.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 133.0 SECONDS, CPU UTILIZATION IS 97.68% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 129.9 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 133.0 SECONDS, CPU UTILIZATION IS 97.68% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869027 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 135.3 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.4 SECONDS, CPU UTILIZATION IS 97.76% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 135.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.5 SECONDS, CPU UTILIZATION IS 97.76% ENERGY GAP= 0.0003037953 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.018666646 0.033776859 -0.014045286 2 C 0.029592857 -0.003714470 -0.015067457 3 H 0.000753477 -0.024513484 -0.023310795 4 H -0.006722633 0.017115487 0.017024708 5 H 0.013838814 0.001545142 -0.012740185 6 H -0.018795868 -0.024209533 0.048139015 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.009776011 0.042283524 -0.009433251 2 C 0.040532190 -0.016632093 0.010381223 3 H -0.009819284 0.014020756 0.019462840 4 H 0.002651277 -0.013936504 -0.015150419 5 H -0.012832130 -0.025704767 0.012224743 6 H -0.010756042 -0.000030916 -0.017485137 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.008890636 0.008506666 0.004612035 2 C 0.010939333 -0.012917623 0.025448680 3 H -0.010572761 0.038534240 0.042773635 4 H 0.009373911 -0.031051991 -0.032175127 5 H -0.026670944 -0.027249909 0.024964928 6 H 0.008039826 0.024178617 -0.065624151 ESTIMATED Y E_X E_Y E_Z 1 C 0.207446612 -0.610786143 0.176228730 2 C -0.579227726 0.212465918 0.027407269 3 H 0.100245210 0.043687097 -0.018799092 4 H 0.017590165 -0.013002794 0.004598821 5 H 0.031953088 0.196037284 -0.016439195 6 H 0.221992650 0.171598639 -0.172996534 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.208519572 -0.613945266 0.177140224 2 C -0.582223621 0.213564839 0.027549026 3 H 0.100763701 0.043913057 -0.018896325 4 H 0.017681146 -0.013070048 0.004622607 5 H 0.032118357 0.197051232 -0.016524222 6 H 0.223140846 0.172486186 -0.173891310 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 -0.014221328 0.038030192 -0.011739269 2 C 0.035062523 -0.010173282 -0.002343117 3 H -0.004532904 -0.005246364 -0.001923977 4 H -0.002035678 0.001589491 0.000937145 5 H 0.000503342 -0.012079813 -0.000257721 6 H -0.014775955 -0.012120225 0.015326939 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000046230 0.000044233 0.000023982 2 C 0.000056883 -0.000067170 0.000132329 3 H -0.000054977 0.000200373 0.000222417 4 H 0.000048743 -0.000161466 -0.000167306 5 H -0.000138685 -0.000141696 0.000129814 6 H 0.000041806 0.000125725 -0.000341236 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000709207 0.000393424 -0.000442577 2 C -0.000451808 0.002302439 0.000944730 3 H 0.001076158 -0.000131266 -0.000450729 4 H -0.000356320 -0.001145197 -0.000767280 5 H 0.000848808 -0.001517818 0.000260549 6 H -0.000407631 0.000098418 0.000455307 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 -0.000662977 0.000437658 -0.000418595 2 C -0.000394925 0.002235269 0.001077060 3 H 0.001021181 0.000069107 -0.000228312 4 H -0.000307577 -0.001306663 -0.000934586 5 H 0.000710122 -0.001659514 0.000390363 6 H -0.000365825 0.000224144 0.000114070 NSERCH= 4 ENERGY= -78.3445991 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006630 0.0004377 -0.0004186 2 C 6.0 -0.0003949 0.0022353 0.0010771 3 H 1.0 0.0010212 0.0000691 -0.0002283 4 H 1.0 -0.0003076 -0.0013067 -0.0009346 5 H 1.0 0.0007101 -0.0016595 0.0003904 6 H 1.0 -0.0003658 0.0002241 0.0001141 MAXIMUM GRADIENT = 0.0022353 RMS GRADIENT = 0.0008976 NSERCH: 4 E= -78.3445991486 GRAD. MAX= 0.0022353 R.M.S.= 0.0008976 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003738974 PREDICTED ENERGY CHANGE WAS -0.0004428069 RATIO= 0.844 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.085528 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00669208 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0027291542 -0.0050956940 -0.0135403926 C 6.0 -1.3417683218 -0.3142805342 0.1313807576 H 1.0 -1.7810999984 -1.0979856935 0.7622391937 H 1.0 -2.0993541886 0.1600962111 -0.4919995202 H 1.0 0.5873129103 -0.0420289209 0.9120275001 H 1.0 0.1747600143 -1.1019583585 -0.2894645685 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3871809 * 2.2312080 * 2.1621669 * 1.0953439 * 2 C 1.3871809 * 0.0000000 1.0978108 * 1.0897581 * 2.0987817 * 3 H 2.2312080 * 1.0978108 * 0.0000000 1.8047633 * 2.5974720 * 4 H 2.1621669 * 1.0897581 * 1.8047633 * 0.0000000 3.0381452 5 H 1.0953439 * 2.0987817 * 2.5974720 * 3.0381452 0.0000000 6 H 1.1440439 * 1.7599447 * 2.2206947 * 2.6087157 * 1.6544587 * 6 H 1 C 1.1440439 * 2 C 1.7599447 * 3 H 2.2206947 * 4 H 2.6087157 * 5 H 1.6544587 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 135.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.5 SECONDS, CPU UTILIZATION IS 97.76% 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 = 135.4 ( 2.3 MIN) TOTAL WALL CLOCK TIME= 138.5 SECONDS, CPU UTILIZATION IS 97.76% --------------------------- 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 -78.3750781816 -78.3750781816 0.005647053 0.004335818 2 1 -78.3752660602 -0.0001878786 0.003213473 0.000780341 3 2 -78.3752726178 -0.0000065576 0.000641626 0.000476845 4 3 -78.3752736302 -0.0000010124 0.000158346 0.000110460 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3754841062 -0.0002104760 0.000661658 0.000596461 6 5 -78.3754850467 -0.0000009405 0.000113601 0.000060330 7 6 -78.3754850616 -0.0000000150 0.000047642 0.000032607 8 7 -78.3754850671 -0.0000000054 0.000013034 0.000015325 9 8 -78.3754850677 -0.0000000006 0.000002386 0.000001527 10 9 -78.3754850677 -0.0000000001 0.000001242 0.000000505 11 10 -78.3754850677 0.0000000000 0.000000178 0.000000120 ----------------- 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 -78.3754850677 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3606760671 TOTAL ELECTRON NUMBER = 15.9999624590 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.77 TOTAL CPU TIME = 141.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.3 SECONDS, CPU UTILIZATION IS 97.85% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 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 = 0.675265 EV SYMMETRY OF STATE = A S-SQUARED = 1.4519 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.231795 8 -> 8 18 0.971298 9 -> 9 STATE # 2 ENERGY = 0.832088 EV SYMMETRY OF STATE = A S-SQUARED = 0.5521 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.967656 8 -> 8 9 0.082808 9 -> 8 18 0.228913 9 -> 9 STATE # 3 ENERGY = 0.839332 EV SYMMETRY OF STATE = A S-SQUARED = 0.0799 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.171626 6 -> 8 7 -0.163774 7 -> 8 8 0.079990 8 -> 8 9 0.956915 9 -> 8 54 0.075312 9 -> 13 90 0.093958 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754850677 0.000 (REFERENCE STATE) 1 A -78.3506695224 0.675 1.4519 2 A -78.3449064054 0.832 0.5521 3 A -78.3446401988 0.839 0.0799 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3449064054 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 141.2 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 144.3 SECONDS, CPU UTILIZATION IS 97.85% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.75 TOTAL CPU TIME = 146.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.1 SECONDS, CPU UTILIZATION IS 97.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 146.0 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 149.1 SECONDS, CPU UTILIZATION IS 97.91% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869139 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 151.3 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.5 SECONDS, CPU UTILIZATION IS 97.98% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 151.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.5 SECONDS, CPU UTILIZATION IS 97.98% BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0027291542 -0.0050956940 -0.0135403926 C 6.0 -1.3417683218 -0.3142805342 0.1313807576 H 1.0 -1.7810999984 -1.0979856935 0.7622391937 H 1.0 -2.0993541886 0.1600962111 -0.4919995202 H 1.0 0.5873129103 -0.0420289209 0.9120275001 H 1.0 0.1747600143 -1.1019583585 -0.2894645685 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3871809 * 2.2312080 * 2.1621669 * 1.0953439 * 2 C 1.3871809 * 0.0000000 1.0978108 * 1.0897581 * 2.0987817 * 3 H 2.2312080 * 1.0978108 * 0.0000000 1.8047633 * 2.5974720 * 4 H 2.1621669 * 1.0897581 * 1.8047633 * 0.0000000 3.0381452 5 H 1.0953439 * 2.0987817 * 2.5974720 * 3.0381452 0.0000000 6 H 1.1440439 * 1.7599447 * 2.2206947 * 2.6087157 * 1.6544587 * 6 H 1 C 1.1440439 * 2 C 1.7599447 * 3 H 2.2206947 * 4 H 2.6087157 * 5 H 1.6544587 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 151.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.5 SECONDS, CPU UTILIZATION IS 97.98% 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 = 151.4 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.5 SECONDS, CPU UTILIZATION IS 97.98% ----------------------------------------------------------------------- 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 = 0.675265 EV SYMMETRY OF STATE = A S-SQUARED = 1.4519 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.231795 8 -> 8 18 0.971298 9 -> 9 STATE # 2 ENERGY = 0.832088 EV SYMMETRY OF STATE = A S-SQUARED = 0.5521 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.967656 8 -> 8 9 0.082808 9 -> 8 18 0.228913 9 -> 9 STATE # 3 ENERGY = 0.839332 EV SYMMETRY OF STATE = A S-SQUARED = 0.0799 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.171626 6 -> 8 7 -0.163774 7 -> 8 8 0.079990 8 -> 8 9 0.956915 9 -> 8 54 0.075312 9 -> 13 90 0.093958 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754850677 0.000 (REFERENCE STATE) 1 A -78.3506695224 0.675 1.4519 2 A -78.3449064054 0.832 0.5521 3 A -78.3446401988 0.839 0.0799 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3446401988 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 151.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 154.6 SECONDS, CPU UTILIZATION IS 97.98% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.17 TOTAL CPU TIME = 156.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 159.8 SECONDS, CPU UTILIZATION IS 98.04% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 156.7 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 159.8 SECONDS, CPU UTILIZATION IS 98.04% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869139 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 162.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 165.2 SECONDS, CPU UTILIZATION IS 98.09% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 162.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 165.2 SECONDS, CPU UTILIZATION IS 98.10% ENERGY GAP= 0.0002662066 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.031735595 0.096529526 -0.031971375 2 C 0.091385885 -0.035413484 0.004409027 3 H -0.014983682 -0.001173972 0.004688076 4 H -0.001384507 -0.000693419 -0.005245180 5 H -0.008473035 -0.035358268 0.005991642 6 H -0.034809067 -0.023890383 0.022127811 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.007761398 -0.017437642 0.004237267 2 C -0.019022129 0.002765475 -0.004428475 3 H 0.003283375 -0.006789078 -0.009586962 4 H -0.000858682 0.008158919 0.007406717 5 H 0.006305215 0.013603683 -0.006193394 6 H 0.002530823 -0.000301357 0.008564847 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.039496992 -0.113967168 0.036208642 2 C -0.110408014 0.038178960 -0.008837502 3 H 0.018267057 -0.005615106 -0.014275038 4 H 0.000525825 0.008852338 0.012651897 5 H 0.014778250 0.048961951 -0.012185036 6 H 0.037339889 0.023589025 -0.013562963 ESTIMATED Y E_X E_Y E_Z 1 C 0.115693186 -0.050366928 0.073672072 2 C -0.023726850 -0.065823473 0.218437345 3 H -0.068533516 0.331191830 0.354235627 4 H 0.081952083 -0.262465237 -0.268361766 5 H -0.216852560 -0.189041559 0.205662349 6 H 0.111467656 0.236505367 -0.583645626 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.115953760 -0.050480369 0.073838002 2 C -0.023780290 -0.065971726 0.218929328 3 H -0.068687873 0.331937768 0.355033466 4 H 0.082136663 -0.263056384 -0.268966194 5 H -0.217340973 -0.189467334 0.206125559 6 H 0.111718713 0.237038045 -0.584960162 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 -0.011987098 0.039545942 -0.013867054 2 C 0.036181878 -0.016324005 -0.000009724 3 H -0.005850153 -0.003981525 -0.002449443 4 H -0.001121594 0.003732750 0.001080768 5 H -0.001083910 -0.010877292 -0.000100876 6 H -0.016139122 -0.012095870 0.015346329 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000111938 -0.000322992 0.000102618 2 C -0.000312905 0.000108202 -0.000025046 3 H 0.000051770 -0.000015914 -0.000040457 4 H 0.000001490 0.000025088 0.000035856 5 H 0.000041883 0.000138762 -0.000034533 6 H 0.000105824 0.000066853 -0.000038439 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003330787 0.000665500 -0.000432206 2 C -0.001013991 -0.004850756 0.001147284 3 H -0.001055677 0.000363782 -0.000554315 4 H 0.000591152 0.001754557 0.000256664 5 H -0.000233731 0.001873188 -0.000297841 6 H -0.001618541 0.000193729 -0.000119587 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 0.003442725 0.000342508 -0.000329587 2 C -0.001326896 -0.004742553 0.001122238 3 H -0.001003906 0.000347868 -0.000594772 4 H 0.000592643 0.001779645 0.000292521 5 H -0.000191848 0.002011950 -0.000332374 6 H -0.001512717 0.000260582 -0.000158025 NSERCH= 5 ENERGY= -78.3446402 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0034427 0.0003425 -0.0003296 2 C 6.0 -0.0013269 -0.0047426 0.0011222 3 H 1.0 -0.0010039 0.0003479 -0.0005948 4 H 1.0 0.0005926 0.0017796 0.0002925 5 H 1.0 -0.0001918 0.0020120 -0.0003324 6 H 1.0 -0.0015127 0.0002606 -0.0001580 MAXIMUM GRADIENT = 0.0047426 RMS GRADIENT = 0.0016542 NSERCH: 5 E= -78.3446401988 GRAD. MAX= 0.0047426 R.M.S.= 0.0016542 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000410501 PREDICTED ENERGY CHANGE WAS -0.0001290194 RATIO= 0.318 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.064030 RADIUS OF STEP TAKEN= 0.06403 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0036423571 -0.0042977511 -0.0186789660 C 6.0 -1.3423202768 -0.2993887082 0.1286666165 H 1.0 -1.7628508315 -1.0932045465 0.7601586482 H 1.0 -2.1128308103 0.1547085853 -0.4923698352 H 1.0 0.5788355104 -0.0554428606 0.9164994193 H 1.0 0.1781036212 -1.1036277089 -0.2836329128 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3857867 * 2.2164847 * 2.1746551 * 1.0991004 * 2 C 1.3857867 * 0.0000000 1.0980764 * 1.0888421 * 2.0907008 * 3 H 2.2164847 * 1.0980764 * 0.0000000 1.8023875 * 2.5661034 * 4 H 2.1746551 * 1.0888421 * 1.8023875 * 0.0000000 3.0453479 5 H 1.0991004 * 2.0907008 * 2.5661034 * 3.0453479 0.0000000 6 H 1.1441869 * 1.7687510 * 2.2038407 * 2.6220911 * 1.6430445 * 6 H 1 C 1.1441869 * 2 C 1.7687510 * 3 H 2.2038407 * 4 H 2.6220911 * 5 H 1.6430445 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 162.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 165.2 SECONDS, CPU UTILIZATION IS 98.10% 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 = 162.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 165.3 SECONDS, CPU UTILIZATION IS 98.10% --------------------------- 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 -78.3750611688 -78.3750611688 0.005432551 0.004274021 2 1 -78.3752085030 -0.0001473342 0.001970365 0.001176825 3 2 -78.3752139844 -0.0000054814 0.000610846 0.000512541 4 3 -78.3752150305 -0.0000010460 0.000170019 0.000155847 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3754155161 -0.0002004857 0.000727650 0.000635013 6 5 -78.3754164329 -0.0000009168 0.000128665 0.000102520 7 6 -78.3754164503 -0.0000000174 0.000081115 0.000079155 8 7 -78.3754164733 -0.0000000229 0.000011830 0.000011672 9 8 -78.3754164741 -0.0000000008 0.000002813 0.000001897 10 9 -78.3754164741 -0.0000000000 0.000001105 0.000001074 11 10 -78.3754164741 0.0000000000 0.000000159 0.000000117 ----------------- 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 -78.3754164741 AFTER 11 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3604679936 TOTAL ELECTRON NUMBER = 15.9999682607 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.85 TOTAL CPU TIME = 168.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 172.1 SECONDS, CPU UTILIZATION IS 97.60% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 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 = 0.674492 EV SYMMETRY OF STATE = A S-SQUARED = 1.4473 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.229213 8 -> 8 18 0.971965 9 -> 9 STATE # 2 ENERGY = 0.832583 EV SYMMETRY OF STATE = A S-SQUARED = 0.5426 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.954046 8 -> 8 9 0.183360 9 -> 8 18 -0.223100 9 -> 9 STATE # 3 ENERGY = 0.833798 EV SYMMETRY OF STATE = A S-SQUARED = 0.0944 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.168457 6 -> 8 7 0.164958 7 -> 8 8 0.183725 8 -> 8 9 -0.942681 9 -> 8 54 0.073457 9 -> 13 90 0.092356 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754164741 0.000 (REFERENCE STATE) 1 A -78.3506293455 0.674 1.4473 2 A -78.3448196175 0.833 0.5426 3 A -78.3447749677 0.834 0.0944 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448196175 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 168.0 ( 2.8 MIN) TOTAL WALL CLOCK TIME= 172.2 SECONDS, CPU UTILIZATION IS 97.60% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.73 TOTAL CPU TIME = 172.8 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.9 SECONDS, CPU UTILIZATION IS 97.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 172.8 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 176.9 SECONDS, CPU UTILIZATION IS 97.67% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868803 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 178.1 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.3 SECONDS, CPU UTILIZATION IS 97.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 178.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.3 SECONDS, CPU UTILIZATION IS 97.73% BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0036423571 -0.0042977511 -0.0186789660 C 6.0 -1.3423202768 -0.2993887082 0.1286666165 H 1.0 -1.7628508315 -1.0932045465 0.7601586482 H 1.0 -2.1128308103 0.1547085853 -0.4923698352 H 1.0 0.5788355104 -0.0554428606 0.9164994193 H 1.0 0.1781036212 -1.1036277089 -0.2836329128 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3857867 * 2.2164847 * 2.1746551 * 1.0991004 * 2 C 1.3857867 * 0.0000000 1.0980764 * 1.0888421 * 2.0907008 * 3 H 2.2164847 * 1.0980764 * 0.0000000 1.8023875 * 2.5661034 * 4 H 2.1746551 * 1.0888421 * 1.8023875 * 0.0000000 3.0453479 5 H 1.0991004 * 2.0907008 * 2.5661034 * 3.0453479 0.0000000 6 H 1.1441869 * 1.7687510 * 2.2038407 * 2.6220911 * 1.6430445 * 6 H 1 C 1.1441869 * 2 C 1.7687510 * 3 H 2.2038407 * 4 H 2.6220911 * 5 H 1.6430445 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 178.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.3 SECONDS, CPU UTILIZATION IS 97.73% 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 = 178.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.4 SECONDS, CPU UTILIZATION IS 97.73% ----------------------------------------------------------------------- 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 = 0.674492 EV SYMMETRY OF STATE = A S-SQUARED = 1.4473 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.229213 8 -> 8 18 0.971965 9 -> 9 STATE # 2 ENERGY = 0.832583 EV SYMMETRY OF STATE = A S-SQUARED = 0.5426 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.954046 8 -> 8 9 0.183360 9 -> 8 18 -0.223100 9 -> 9 STATE # 3 ENERGY = 0.833798 EV SYMMETRY OF STATE = A S-SQUARED = 0.0944 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.168457 6 -> 8 7 0.164958 7 -> 8 8 0.183725 8 -> 8 9 -0.942681 9 -> 8 54 0.073457 9 -> 13 90 0.092356 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754164741 0.000 (REFERENCE STATE) 1 A -78.3506293455 0.674 1.4473 2 A -78.3448196175 0.833 0.5426 3 A -78.3447749677 0.834 0.0944 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3447749677 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 178.3 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 182.4 SECONDS, CPU UTILIZATION IS 97.73% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.17 TOTAL CPU TIME = 183.5 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 97.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 183.5 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 187.6 SECONDS, CPU UTILIZATION IS 97.79% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868803 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 188.8 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.0 SECONDS, CPU UTILIZATION IS 97.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 188.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.1 SECONDS, CPU UTILIZATION IS 97.84% ENERGY GAP= 0.0000446498 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.031340642 0.093034747 -0.032244102 2 C 0.088898890 -0.032199016 0.005607678 3 H -0.014245364 0.002479974 0.008964866 4 H -0.001547570 -0.004869400 -0.007685273 5 H -0.010581387 -0.037960549 0.009479063 6 H -0.031183926 -0.020485755 0.015877768 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.003218001 -0.015568111 0.001950412 2 C -0.016209184 0.009516248 -0.007027810 3 H 0.005336281 -0.011793002 -0.013999044 4 H -0.002628289 0.008466853 0.010110220 5 H 0.009499585 0.013643243 -0.006652091 6 H 0.000783606 -0.004265232 0.015618313 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.034558644 -0.108602857 0.034194514 2 C -0.105108074 0.041715264 -0.012635487 3 H 0.019581645 -0.014272975 -0.022963910 4 H -0.001080719 0.013336253 0.017795493 5 H 0.020080973 0.051603792 -0.016131155 6 H 0.031967532 0.016220523 -0.000259456 ESTIMATED Y E_X E_Y E_Z 1 C -0.142035475 0.128207874 -0.098030453 2 C 0.099298788 0.039212552 -0.210964853 3 H 0.055562006 -0.325201061 -0.342156429 4 H -0.081783306 0.254698142 0.257950587 5 H 0.205315742 0.154238932 -0.195976422 6 H -0.136357756 -0.251156439 0.589177570 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.142085813 0.128253312 -0.098065195 2 C 0.099333981 0.039226450 -0.211039621 3 H 0.055581698 -0.325316315 -0.342277693 4 H -0.081812290 0.254788410 0.258042007 5 H 0.205388508 0.154293595 -0.196045878 6 H -0.136406083 -0.251245451 0.589386380 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 -0.014061321 0.038733318 -0.015146845 2 C 0.036344853 -0.011341384 -0.000710066 3 H -0.004454541 -0.004656514 -0.002517089 4 H -0.002087929 0.001798726 0.001212474 5 H -0.000540901 -0.012158653 0.001413486 6 H -0.015200160 -0.012375493 0.015748040 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000016905 -0.000053124 0.000016727 2 C -0.000051414 0.000020405 -0.000006181 3 H 0.000009579 -0.000006982 -0.000011233 4 H -0.000000529 0.000006524 0.000008705 5 H 0.000009823 0.000025242 -0.000007891 6 H 0.000015637 0.000007934 -0.000000127 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000939533 0.000196996 -0.001453764 2 C -0.000281080 0.001068232 0.000915745 3 H 0.000365755 -0.000469745 -0.000678104 4 H -0.000224931 -0.000783644 -0.000017941 5 H 0.000390284 0.000332959 0.001505130 6 H -0.001189561 -0.000344798 -0.000271067 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 0.000956438 0.000143872 -0.001437037 2 C -0.000332495 0.001088637 0.000909564 3 H 0.000375334 -0.000476727 -0.000689337 4 H -0.000225460 -0.000777121 -0.000009237 5 H 0.000400106 0.000358202 0.001497240 6 H -0.001173924 -0.000336864 -0.000271194 NSERCH= 6 ENERGY= -78.3447750 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0009564 0.0001439 -0.0014370 2 C 6.0 -0.0003325 0.0010886 0.0009096 3 H 1.0 0.0003753 -0.0004767 -0.0006893 4 H 1.0 -0.0002255 -0.0007771 -0.0000092 5 H 1.0 0.0004001 0.0003582 0.0014972 6 H 1.0 -0.0011739 -0.0003369 -0.0002712 MAXIMUM GRADIENT = 0.0014972 RMS GRADIENT = 0.0007716 NSERCH: 6 E= -78.3447749677 GRAD. MAX= 0.0014972 R.M.S.= 0.0007716 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001347689 PREDICTED ENERGY CHANGE WAS -0.0001267946 RATIO= 1.063 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.029367 RADIUS OF STEP TAKEN= 0.02937 CURRENT TRUST RADIUS= 0.12806 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0003362428 -0.0039274375 -0.0167596907 C 6.0 -1.3435162787 -0.3053388020 0.1239738430 H 1.0 -1.7673483989 -1.0911467731 0.7638185632 H 1.0 -2.1133841286 0.1585345341 -0.4911345102 H 1.0 0.5800956777 -0.0578907160 0.9128054210 H 1.0 0.1870689414 -1.1014837955 -0.2820606563 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3837584 * 2.2166823 * 2.1717267 * 1.0972258 * 2 C 1.3837584 * 0.0000000 1.0984212 * 1.0891434 * 2.0937452 * 3 H 2.2166823 * 1.0984212 * 0.0000000 1.8045363 * 2.5691066 * 4 H 2.1717267 * 1.0891434 * 1.8045363 * 0.0000000 3.0451142 5 H 1.0972258 * 2.0937452 * 2.5691066 * 3.0451142 0.0000000 6 H 1.1446114 * 1.7724001 * 2.2166906 * 2.6312435 * 1.6343994 * 6 H 1 C 1.1446114 * 2 C 1.7724001 * 3 H 2.2166906 * 4 H 2.6312435 * 5 H 1.6343994 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 188.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.1 SECONDS, CPU UTILIZATION IS 97.84% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 188.9 ( 3.1 MIN) TOTAL WALL CLOCK TIME= 193.1 SECONDS, CPU UTILIZATION IS 97.84% --------------------------- 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 -78.3751718415 -78.3751718415 0.002977835 0.002608464 2 1 -78.3752240314 -0.0000521898 0.001822274 0.000423363 3 2 -78.3752255888 -0.0000015575 0.000328796 0.000248447 4 3 -78.3752259837 -0.0000003948 0.000085987 0.000076872 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 5 4 -78.3754046783 -0.0001786946 0.000683906 0.000616589 6 5 -78.3754055969 -0.0000009187 0.000070227 0.000068265 7 6 -78.3754056145 -0.0000000176 0.000038025 0.000026222 8 7 -78.3754056155 -0.0000000010 0.000009526 0.000010184 9 8 -78.3754056161 -0.0000000007 0.000001921 0.000001259 10 9 -78.3754056161 0.0000000000 0.000000714 0.000000264 ----------------- 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 -78.3754056161 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3609972617 TOTAL ELECTRON NUMBER = 15.9999735184 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 4.99 TOTAL CPU TIME = 193.9 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 198.1 SECONDS, CPU UTILIZATION IS 97.90% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28852 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 = 0.673195 EV SYMMETRY OF STATE = A S-SQUARED = 1.4411 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.225818 8 -> 8 18 0.972754 9 -> 9 STATE # 2 ENERGY = 0.831744 EV SYMMETRY OF STATE = A S-SQUARED = 0.5314 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.057668 7 -> 8 8 -0.939744 8 -> 8 9 0.245510 9 -> 8 18 0.218207 9 -> 9 STATE # 3 ENERGY = 0.832787 EV SYMMETRY OF STATE = A S-SQUARED = 0.1118 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.168635 6 -> 8 7 0.158762 7 -> 8 8 0.249785 8 -> 8 9 0.928479 9 -> 8 18 -0.054262 9 -> 9 54 -0.071047 9 -> 13 90 0.090973 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754056161 0.000 (REFERENCE STATE) 1 A -78.3506661496 0.673 1.4411 2 A -78.3448395970 0.832 0.5314 3 A -78.3448012645 0.833 0.1118 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448395970 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 194.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 198.2 SECONDS, CPU UTILIZATION IS 97.90% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.72 TOTAL CPU TIME = 198.7 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 202.9 SECONDS, CPU UTILIZATION IS 97.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 198.7 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 202.9 SECONDS, CPU UTILIZATION IS 97.94% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869203 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 204.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 97.99% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 204.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 97.99% BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0003362428 -0.0039274375 -0.0167596907 C 6.0 -1.3435162787 -0.3053388020 0.1239738430 H 1.0 -1.7673483989 -1.0911467731 0.7638185632 H 1.0 -2.1133841286 0.1585345341 -0.4911345102 H 1.0 0.5800956777 -0.0578907160 0.9128054210 H 1.0 0.1870689414 -1.1014837955 -0.2820606563 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3837584 * 2.2166823 * 2.1717267 * 1.0972258 * 2 C 1.3837584 * 0.0000000 1.0984212 * 1.0891434 * 2.0937452 * 3 H 2.2166823 * 1.0984212 * 0.0000000 1.8045363 * 2.5691066 * 4 H 2.1717267 * 1.0891434 * 1.8045363 * 0.0000000 3.0451142 5 H 1.0972258 * 2.0937452 * 2.5691066 * 3.0451142 0.0000000 6 H 1.1446114 * 1.7724001 * 2.2166906 * 2.6312435 * 1.6343994 * 6 H 1 C 1.1446114 * 2 C 1.7724001 * 3 H 2.2166906 * 4 H 2.6312435 * 5 H 1.6343994 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 204.1 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 97.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 204.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 208.3 SECONDS, CPU UTILIZATION IS 97.99% ----------------------------------------------------------------------- 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 = 28852 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 = 0.673195 EV SYMMETRY OF STATE = A S-SQUARED = 1.4411 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.225818 8 -> 8 18 0.972754 9 -> 9 STATE # 2 ENERGY = 0.831744 EV SYMMETRY OF STATE = A S-SQUARED = 0.5314 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 7 0.057668 7 -> 8 8 -0.939744 8 -> 8 9 0.245510 9 -> 8 18 0.218207 9 -> 9 STATE # 3 ENERGY = 0.832787 EV SYMMETRY OF STATE = A S-SQUARED = 0.1118 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.168635 6 -> 8 7 0.158762 7 -> 8 8 0.249785 8 -> 8 9 0.928479 9 -> 8 18 -0.054262 9 -> 9 54 -0.071047 9 -> 13 90 0.090973 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754056161 0.000 (REFERENCE STATE) 1 A -78.3506661496 0.673 1.4411 2 A -78.3448395970 0.832 0.5314 3 A -78.3448012645 0.833 0.1118 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448012645 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 204.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 208.4 SECONDS, CPU UTILIZATION IS 97.99% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.16 TOTAL CPU TIME = 209.4 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.6 SECONDS, CPU UTILIZATION IS 98.04% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 209.4 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 213.6 SECONDS, CPU UTILIZATION IS 98.04% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869203 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 214.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 219.0 SECONDS, CPU UTILIZATION IS 98.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 214.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 219.0 SECONDS, CPU UTILIZATION IS 98.08% ENERGY GAP= 0.0000383326 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.037480113 0.088075803 -0.032706705 2 C 0.084959494 -0.026358396 -0.005241868 3 H -0.009982375 -0.014432024 -0.009348061 4 H -0.005094558 0.008942405 0.006340852 5 H 0.001309758 -0.025760473 -0.002780906 6 H -0.033712206 -0.030467315 0.043736689 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005558882 -0.009296229 0.006325366 2 C -0.009790291 0.001543887 0.000658750 3 H 0.000625699 0.005798273 0.005904372 4 H 0.000938806 -0.003976148 -0.003598535 5 H -0.002064044 0.000377194 0.002408172 6 H 0.004730948 0.005553022 -0.011698126 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.043038995 -0.097372032 0.039032072 2 C -0.094749785 0.027902283 0.005900619 3 H 0.010608073 0.020230297 0.015252433 4 H 0.006033364 -0.012918553 -0.009939388 5 H -0.003373802 0.026137667 0.005189078 6 H 0.038443155 0.036020337 -0.055434814 ESTIMATED Y E_X E_Y E_Z 1 C 0.016871245 0.214333228 -0.019028027 2 C 0.228262571 -0.156662102 0.214753612 3 H -0.104761996 0.315606853 0.355628835 4 H 0.071930657 -0.253582578 -0.269540000 5 H -0.232086685 -0.282648539 0.212524959 6 H 0.019784208 0.162953137 -0.494339379 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.016881598 0.214464757 -0.019039704 2 C 0.228402648 -0.156758241 0.214885399 3 H -0.104826285 0.315800530 0.355847073 4 H 0.071974799 -0.253738193 -0.269705407 5 H -0.232229108 -0.282821990 0.212655379 6 H 0.019796349 0.163053136 -0.494642738 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 -0.015960615 0.039389787 -0.013190669 2 C 0.037584601 -0.012407254 -0.002291559 3 H -0.004678338 -0.004316875 -0.001721845 4 H -0.002077876 0.002483129 0.001371159 5 H -0.000377143 -0.012691639 -0.000186367 6 H -0.014490629 -0.012457147 0.016019282 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000018964 -0.000042904 0.000017198 2 C -0.000041748 0.000012294 0.000002600 3 H 0.000004674 0.000008914 0.000006720 4 H 0.000002658 -0.000005692 -0.000004379 5 H -0.000001487 0.000011517 0.000002286 6 H 0.000016939 0.000015871 -0.000024425 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000097005 0.000729541 0.001688931 2 C -0.000216412 -0.000449680 -0.002051447 3 H 0.000285095 0.000390288 0.000740582 4 H -0.000469131 -0.000042244 0.000115407 5 H 0.000494662 -0.000235638 -0.000193726 6 H -0.000191219 -0.000392267 -0.000299746 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 0.000115969 0.000686638 0.001706129 2 C -0.000258160 -0.000437386 -0.002048847 3 H 0.000289769 0.000399202 0.000747302 4 H -0.000466473 -0.000047936 0.000111028 5 H 0.000493175 -0.000224122 -0.000191440 6 H -0.000174281 -0.000376396 -0.000324172 NSERCH= 7 ENERGY= -78.3448013 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001160 0.0006866 0.0017061 2 C 6.0 -0.0002582 -0.0004374 -0.0020488 3 H 1.0 0.0002898 0.0003992 0.0007473 4 H 1.0 -0.0004665 -0.0000479 0.0001110 5 H 1.0 0.0004932 -0.0002241 -0.0001914 6 H 1.0 -0.0001743 -0.0003764 -0.0003242 MAXIMUM GRADIENT = 0.0020488 RMS GRADIENT = 0.0007262 NSERCH: 7 E= -78.3448012645 GRAD. MAX= 0.0020488 R.M.S.= 0.0007262 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000262968 PREDICTED ENERGY CHANGE WAS -0.0000401442 RATIO= 0.655 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.020481 RADIUS OF STEP TAKEN= 0.02048 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 -0.0003315539 -0.0048676521 -0.0210417796 C 6.0 -1.3432708906 -0.3043553808 0.1298460624 H 1.0 -1.7704488599 -1.0935148920 0.7626152166 H 1.0 -2.1088509436 0.1594137233 -0.4901992493 H 1.0 0.5763358372 -0.0561609005 0.9112865035 H 1.0 0.1891459808 -1.1017678878 -0.2818637835 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3841770 * 2.2209427 * 2.1663220 * 1.0974572 * 2 C 1.3841770 * 0.0000000 1.0980212 * 1.0888759 * 2.0873763 * 3 H 2.2209427 * 1.0980212 * 0.0000000 1.8038543 * 2.5701371 * 4 H 2.1663220 * 1.0888759 * 1.8038543 * 0.0000000 3.0365874 5 H 1.0974572 * 2.0873763 * 2.5701371 * 3.0365874 0.0000000 6 H 1.1432935 * 1.7758584 * 2.2205892 * 2.6295955 * 1.6330394 * 6 H 1 C 1.1432935 * 2 C 1.7758584 * 3 H 2.2205892 * 4 H 2.6295955 * 5 H 1.6330394 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 214.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 219.0 SECONDS, CPU UTILIZATION IS 98.08% 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 = 214.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 219.1 SECONDS, CPU UTILIZATION IS 98.08% --------------------------- 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 -78.3751978015 -78.3751978015 0.003424454 0.002152323 2 1 -78.3752284295 -0.0000306280 0.000907940 0.000207406 3 2 -78.3752293209 -0.0000008914 0.000181105 0.000140291 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 -78.3754249015 -0.0001955806 0.000706136 0.000615748 5 4 -78.3754257878 -0.0000008864 0.000169799 0.000109849 6 5 -78.3754258052 -0.0000000173 0.000100810 0.000102843 7 6 -78.3754258478 -0.0000000427 0.000008445 0.000008632 8 7 -78.3754258482 -0.0000000004 0.000002919 0.000002209 9 8 -78.3754258483 -0.0000000001 0.000001056 0.000001104 10 9 -78.3754258483 0.0000000000 0.000000129 0.000000048 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.6 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754258483 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3612637228 TOTAL ELECTRON NUMBER = 15.9999761421 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.68 TOTAL CPU TIME = 220.5 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.7 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 = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28851 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 = 0.673692 EV SYMMETRY OF STATE = A S-SQUARED = 1.4387 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.224498 8 -> 8 18 0.973057 9 -> 9 STATE # 2 ENERGY = 0.832158 EV SYMMETRY OF STATE = A S-SQUARED = 0.5012 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.078359 6 -> 8 8 0.902302 8 -> 8 9 0.360055 9 -> 8 18 -0.205598 9 -> 9 STATE # 3 ENERGY = 0.833010 EV SYMMETRY OF STATE = A S-SQUARED = 0.1446 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.157616 6 -> 8 7 -0.157912 7 -> 8 8 -0.363267 8 -> 8 9 0.890247 9 -> 8 18 0.087783 9 -> 9 54 0.070151 9 -> 13 90 -0.087265 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754258483 0.000 (REFERENCE STATE) 1 A -78.3506681059 0.674 1.4387 2 A -78.3448446057 0.832 0.5012 3 A -78.3448132787 0.833 0.1446 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448446057 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 220.6 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 224.8 SECONDS, CPU UTILIZATION IS 98.13% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.72 TOTAL CPU TIME = 225.3 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.6 SECONDS, CPU UTILIZATION IS 98.12% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 225.3 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 229.7 SECONDS, CPU UTILIZATION IS 98.11% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869075 WORDS. STEP CPU TIME = 5.38 TOTAL CPU TIME = 230.7 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 235.2 SECONDS, CPU UTILIZATION IS 98.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 230.8 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 235.3 SECONDS, CPU UTILIZATION IS 98.08% BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0003315539 -0.0048676521 -0.0210417796 C 6.0 -1.3432708906 -0.3043553808 0.1298460624 H 1.0 -1.7704488599 -1.0935148920 0.7626152166 H 1.0 -2.1088509436 0.1594137233 -0.4901992493 H 1.0 0.5763358372 -0.0561609005 0.9112865035 H 1.0 0.1891459808 -1.1017678878 -0.2818637835 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3841770 * 2.2209427 * 2.1663220 * 1.0974572 * 2 C 1.3841770 * 0.0000000 1.0980212 * 1.0888759 * 2.0873763 * 3 H 2.2209427 * 1.0980212 * 0.0000000 1.8038543 * 2.5701371 * 4 H 2.1663220 * 1.0888759 * 1.8038543 * 0.0000000 3.0365874 5 H 1.0974572 * 2.0873763 * 2.5701371 * 3.0365874 0.0000000 6 H 1.1432935 * 1.7758584 * 2.2205892 * 2.6295955 * 1.6330394 * 6 H 1 C 1.1432935 * 2 C 1.7758584 * 3 H 2.2205892 * 4 H 2.6295955 * 5 H 1.6330394 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 230.8 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 235.3 SECONDS, CPU UTILIZATION IS 98.08% 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 = 230.8 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 235.3 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 = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28851 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 = 0.673692 EV SYMMETRY OF STATE = A S-SQUARED = 1.4387 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.224498 8 -> 8 18 0.973057 9 -> 9 STATE # 2 ENERGY = 0.832158 EV SYMMETRY OF STATE = A S-SQUARED = 0.5012 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.078359 6 -> 8 8 0.902302 8 -> 8 9 0.360055 9 -> 8 18 -0.205598 9 -> 9 STATE # 3 ENERGY = 0.833010 EV SYMMETRY OF STATE = A S-SQUARED = 0.1446 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.157616 6 -> 8 7 -0.157912 7 -> 8 8 -0.363267 8 -> 8 9 0.890247 9 -> 8 18 0.087783 9 -> 9 54 0.070151 9 -> 13 90 -0.087265 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754258483 0.000 (REFERENCE STATE) 1 A -78.3506681059 0.674 1.4387 2 A -78.3448446057 0.832 0.5012 3 A -78.3448132787 0.833 0.1446 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448132787 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 230.9 ( 3.8 MIN) TOTAL WALL CLOCK TIME= 235.4 SECONDS, CPU UTILIZATION IS 98.08% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.17 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 240.6 SECONDS, CPU UTILIZATION IS 98.12% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 240.6 SECONDS, CPU UTILIZATION IS 98.12% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869075 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 241.4 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 245.9 SECONDS, CPU UTILIZATION IS 98.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 246.0 SECONDS, CPU UTILIZATION IS 98.16% ENERGY GAP= 0.0000313270 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.027398980 0.082210915 -0.026993153 2 C 0.079054078 -0.030072795 0.009858500 3 H -0.014268053 0.008862540 0.015067130 4 H 0.000807659 -0.009094213 -0.012488507 5 H -0.014121129 -0.038528806 0.011108676 6 H -0.024073575 -0.013377640 0.003447354 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.004085723 -0.003178056 -0.003152919 2 C -0.003705192 0.004795472 -0.009526924 3 H 0.004173524 -0.017558568 -0.019683393 4 H -0.003383973 0.013904181 0.014317873 5 H 0.011848505 0.012939131 -0.010990929 6 H -0.004847141 -0.010902160 0.029036291 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.023313258 -0.085388971 0.023840234 2 C -0.082759270 0.034868267 -0.019385424 3 H 0.018441576 -0.026421108 -0.034750523 4 H -0.004191632 0.022998395 0.026806380 5 H 0.025969634 0.051467937 -0.022099604 6 H 0.019226434 0.002475480 0.025588937 ESTIMATED Y E_X E_Y E_Z 1 C -0.198144073 0.283225582 -0.157256696 2 C 0.262719693 -0.018899173 -0.166035463 3 H 0.022362290 -0.294261546 -0.298781803 4 H -0.073250810 0.221928565 0.219407592 5 H 0.166380358 0.071128567 -0.161485138 6 H -0.180067457 -0.263121995 0.564151508 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.198241656 0.283365065 -0.157334142 2 C 0.262849077 -0.018908481 -0.166117232 3 H 0.022373303 -0.294406465 -0.298928948 4 H -0.073286885 0.222037861 0.219515646 5 H 0.166462297 0.071163597 -0.161564667 6 H -0.180156137 -0.263251578 0.564429343 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 -0.015742351 0.039516429 -0.015073036 2 C 0.037674443 -0.012638662 0.000165788 3 H -0.005047264 -0.004348014 -0.002308131 4 H -0.001288157 0.002404984 0.000914683 5 H -0.001136312 -0.012794837 0.000058873 6 H -0.014460358 -0.012139900 0.016241823 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000009202 -0.000033704 0.000009410 2 C -0.000032666 0.000013763 -0.000007652 3 H 0.000007279 -0.000010429 -0.000013716 4 H -0.000001654 0.000009078 0.000010581 5 H 0.000010250 0.000020315 -0.000008723 6 H 0.000007589 0.000000977 0.000010100 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000305955 -0.000071238 -0.000629542 2 C -0.000182995 -0.000669525 0.001168203 3 H -0.000120263 -0.000034058 -0.000461539 4 H 0.000548475 0.000133722 -0.000029602 5 H -0.000048321 0.000577628 -0.000003948 6 H -0.000502850 0.000063471 -0.000043573 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 0.000315157 -0.000104941 -0.000620132 2 C -0.000215661 -0.000655762 0.001160552 3 H -0.000112984 -0.000044487 -0.000475255 4 H 0.000546820 0.000142799 -0.000019021 5 H -0.000038070 0.000597943 -0.000012670 6 H -0.000495261 0.000064448 -0.000033473 NSERCH= 8 ENERGY= -78.3448133 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003152 -0.0001049 -0.0006201 2 C 6.0 -0.0002157 -0.0006558 0.0011606 3 H 1.0 -0.0001130 -0.0000445 -0.0004753 4 H 1.0 0.0005468 0.0001428 -0.0000190 5 H 1.0 -0.0000381 0.0005979 -0.0000127 6 H 1.0 -0.0004953 0.0000644 -0.0000335 MAXIMUM GRADIENT = 0.0011606 RMS GRADIENT = 0.0004402 NSERCH: 8 E= -78.3448132787 GRAD. MAX= 0.0011606 R.M.S.= 0.0004402 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000120142 PREDICTED ENERGY CHANGE WAS -0.0000260230 RATIO= 0.462 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.022378 RADIUS OF STEP TAKEN= 0.02238 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 -0.0001148667 -0.0048787908 -0.0223700193 C 6.0 -1.3435553915 -0.3038106593 0.1253399425 H 1.0 -1.7671529800 -1.0904422541 0.7636392127 H 1.0 -2.1144816223 0.1601298360 -0.4882765800 H 1.0 0.5733869045 -0.0604154863 0.9120726615 H 1.0 0.1944975258 -1.1018356354 -0.2797622474 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3842005 * 2.2178102 * 2.1713690 * 1.0978031 * 2 C 1.3842005 * 0.0000000 1.0980210 * 1.0890791 * 2.0863502 * 3 H 2.2178102 * 1.0980210 * 0.0000000 1.8032917 * 2.5614673 * 4 H 2.1713690 * 1.0890791 * 1.8032917 * 0.0000000 3.0387918 5 H 1.0978031 * 2.0863502 * 2.5614673 * 3.0387918 0.0000000 6 H 1.1434330 * 1.7794826 * 2.2219111 * 2.6395870 * 1.6274469 * 6 H 1 C 1.1434330 * 2 C 1.7794826 * 3 H 2.2219111 * 4 H 2.6395870 * 5 H 1.6274469 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 246.0 SECONDS, CPU UTILIZATION IS 98.16% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 241.5 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 246.0 SECONDS, CPU UTILIZATION IS 98.16% --------------------------- 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 -78.3752153699 -78.3752153699 0.001402128 0.001394243 2 1 -78.3752323102 -0.0000169403 0.000776268 0.000305419 3 2 -78.3752329081 -0.0000005979 0.000149432 0.000151013 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 -78.3754239907 -0.0001910825 0.000630157 0.000594110 5 4 -78.3754249025 -0.0000009118 0.000107034 0.000067294 6 5 -78.3754249172 -0.0000000148 0.000028829 0.000023532 7 6 -78.3754249192 -0.0000000020 0.000010439 0.000007982 8 7 -78.3754249191 0.0000000001 0.000001967 0.000002091 9 8 -78.3754249192 -0.0000000001 0.000000631 0.000000557 ----------------- 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 -78.3754249192 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3610819102 TOTAL ELECTRON NUMBER = 15.9999789360 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 4.91 TOTAL CPU TIME = 246.4 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 250.9 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 = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28860 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 = 0.673510 EV SYMMETRY OF STATE = A S-SQUARED = 1.4361 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.223092 8 -> 8 18 0.973381 9 -> 9 STATE # 2 ENERGY = 0.832261 EV SYMMETRY OF STATE = A S-SQUARED = 0.4581 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.070277 6 -> 8 7 0.092240 7 -> 8 8 0.856585 8 -> 8 9 0.454647 9 -> 8 18 -0.196562 9 -> 9 STATE # 3 ENERGY = 0.832640 EV SYMMETRY OF STATE = A S-SQUARED = 0.1905 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.160006 6 -> 8 7 0.139118 7 -> 8 8 -0.461529 8 -> 8 9 0.845720 9 -> 8 18 0.103416 9 -> 9 54 -0.064554 9 -> 13 90 0.083109 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754249192 0.000 (REFERENCE STATE) 1 A -78.3506738866 0.674 1.4361 2 A -78.3448399057 0.832 0.4581 3 A -78.3448259665 0.833 0.1905 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448399057 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 246.5 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 251.0 SECONDS, CPU UTILIZATION IS 98.19% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 251.7 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 256.2 SECONDS, CPU UTILIZATION IS 98.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 251.7 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 256.2 SECONDS, CPU UTILIZATION IS 98.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869299 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 257.0 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.6 SECONDS, CPU UTILIZATION IS 98.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 257.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.7 SECONDS, CPU UTILIZATION IS 98.26% BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0001148667 -0.0048787908 -0.0223700193 C 6.0 -1.3435553915 -0.3038106593 0.1253399425 H 1.0 -1.7671529800 -1.0904422541 0.7636392127 H 1.0 -2.1144816223 0.1601298360 -0.4882765800 H 1.0 0.5733869045 -0.0604154863 0.9120726615 H 1.0 0.1944975258 -1.1018356354 -0.2797622474 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3842005 * 2.2178102 * 2.1713690 * 1.0978031 * 2 C 1.3842005 * 0.0000000 1.0980210 * 1.0890791 * 2.0863502 * 3 H 2.2178102 * 1.0980210 * 0.0000000 1.8032917 * 2.5614673 * 4 H 2.1713690 * 1.0890791 * 1.8032917 * 0.0000000 3.0387918 5 H 1.0978031 * 2.0863502 * 2.5614673 * 3.0387918 0.0000000 6 H 1.1434330 * 1.7794826 * 2.2219111 * 2.6395870 * 1.6274469 * 6 H 1 C 1.1434330 * 2 C 1.7794826 * 3 H 2.2219111 * 4 H 2.6395870 * 5 H 1.6274469 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 257.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.7 SECONDS, CPU UTILIZATION IS 98.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 257.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.7 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 = 3 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28860 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 = 0.673510 EV SYMMETRY OF STATE = A S-SQUARED = 1.4361 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.223092 8 -> 8 18 0.973381 9 -> 9 STATE # 2 ENERGY = 0.832261 EV SYMMETRY OF STATE = A S-SQUARED = 0.4581 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.070277 6 -> 8 7 0.092240 7 -> 8 8 0.856585 8 -> 8 9 0.454647 9 -> 8 18 -0.196562 9 -> 9 STATE # 3 ENERGY = 0.832640 EV SYMMETRY OF STATE = A S-SQUARED = 0.1905 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.160006 6 -> 8 7 0.139118 7 -> 8 8 -0.461529 8 -> 8 9 0.845720 9 -> 8 18 0.103416 9 -> 9 54 -0.064554 9 -> 13 90 0.083109 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754249192 0.000 (REFERENCE STATE) 1 A -78.3506738866 0.674 1.4361 2 A -78.3448399057 0.832 0.4581 3 A -78.3448259665 0.833 0.1905 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448259665 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 257.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 261.8 SECONDS, CPU UTILIZATION IS 98.26% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.17 TOTAL CPU TIME = 262.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 266.9 SECONDS, CPU UTILIZATION IS 98.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 262.4 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 266.9 SECONDS, CPU UTILIZATION IS 98.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869299 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 267.7 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.3 SECONDS, CPU UTILIZATION IS 98.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 267.8 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 98.32% ENERGY GAP= 0.0000139392 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.032134916 0.069512259 -0.029479942 2 C 0.066226507 -0.018944965 -0.008794797 3 H -0.006010681 -0.020607091 -0.017818972 4 H -0.005917670 0.014406553 0.012771041 5 H 0.006942610 -0.014453569 -0.007750325 6 H -0.029105851 -0.029913187 0.051072995 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000588895 0.010044136 0.000191107 2 C 0.008996637 -0.005749977 0.007094317 3 H -0.003664715 0.012269576 0.013852549 4 H 0.002081157 -0.009930855 -0.010482846 5 H -0.008882640 -0.012117005 0.007573684 6 H 0.000880665 0.005484126 -0.018228812 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.032723811 -0.059468124 0.029671049 2 C -0.057229869 0.013194987 0.015889114 3 H 0.002345966 0.032876667 0.031671521 4 H 0.007998827 -0.024337408 -0.023253887 5 H -0.015825250 0.002336565 0.015324010 6 H 0.029986515 0.035397313 -0.069301807 ESTIMATED Y E_X E_Y E_Z 1 C -0.082375258 0.431253520 -0.097517628 2 C 0.421421770 -0.204424436 0.165332606 3 H -0.117590953 0.245233918 0.296712167 4 H 0.046682794 -0.203449799 -0.225641344 5 H -0.205079946 -0.330732599 0.180343814 6 H -0.063058407 0.062119397 -0.319229615 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.082408455 0.431427314 -0.097556927 2 C 0.421591602 -0.204506819 0.165399235 3 H -0.117638342 0.245332746 0.296831741 4 H 0.046701607 -0.203531788 -0.225732277 5 H -0.205162593 -0.330865883 0.180416492 6 H -0.063083819 0.062144431 -0.319358264 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 -0.015773010 0.039778198 -0.014644417 2 C 0.037611572 -0.012347471 -0.000850240 3 H -0.004837698 -0.004168758 -0.001983211 4 H -0.001918256 0.002237849 0.001144098 5 H -0.000970015 -0.013285287 -0.000088320 6 H -0.014112593 -0.012214531 0.016422091 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000006464 -0.000011746 0.000005861 2 C -0.000011304 0.000002606 0.000003138 3 H 0.000000463 0.000006494 0.000006256 4 H 0.000001580 -0.000004807 -0.000004593 5 H -0.000003126 0.000000462 0.000003027 6 H 0.000005923 0.000006992 -0.000013688 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000254137 0.000582577 0.000703995 2 C -0.000337697 0.000238378 -0.000411920 3 H 0.000305752 0.000202448 0.000065116 4 H -0.000390441 -0.000214307 -0.000081246 5 H 0.000038769 -0.000522518 -0.000412775 6 H 0.000129478 -0.000286578 0.000136830 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 0.000260601 0.000570831 0.000709855 2 C -0.000349001 0.000240984 -0.000408781 3 H 0.000306216 0.000208942 0.000071371 4 H -0.000388861 -0.000219114 -0.000085839 5 H 0.000035644 -0.000522056 -0.000409748 6 H 0.000135401 -0.000279586 0.000123142 NSERCH= 9 ENERGY= -78.3448260 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002606 0.0005708 0.0007099 2 C 6.0 -0.0003490 0.0002410 -0.0004088 3 H 1.0 0.0003062 0.0002089 0.0000714 4 H 1.0 -0.0003889 -0.0002191 -0.0000858 5 H 1.0 0.0000356 -0.0005221 -0.0004097 6 H 1.0 0.0001354 -0.0002796 0.0001231 MAXIMUM GRADIENT = 0.0007099 RMS GRADIENT = 0.0003454 NSERCH: 9 E= -78.3448259665 GRAD. MAX= 0.0007099 R.M.S.= 0.0003454 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000126878 PREDICTED ENERGY CHANGE WAS -0.0000130468 RATIO= 0.972 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.016241 RADIUS OF STEP TAKEN= 0.01624 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 0.0003217268 -0.0065343837 -0.0246236359 C 6.0 -1.3418325140 -0.3061053927 0.1259423484 H 1.0 -1.7702077509 -1.0913604062 0.7638263901 H 1.0 -2.1117295036 0.1621321594 -0.4858546400 H 1.0 0.5707568843 -0.0563938611 0.9130278078 H 1.0 0.1952707275 -1.1029911056 -0.2816753005 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3833983 * 2.2210978 * 2.1683964 * 1.0986685 * 2 C 1.3833983 * 0.0000000 1.0986477 * 1.0891663 * 2.0832325 * 3 H 2.2210978 * 1.0986477 * 0.0000000 1.8026601 * 2.5638901 * 4 H 2.1683964 * 1.0891663 * 1.8026601 * 0.0000000 3.0332093 5 H 1.0986685 * 2.0832325 * 2.5638901 * 3.0332093 0.0000000 6 H 1.1429339 * 1.7787258 * 2.2262782 * 2.6390294 * 1.6320757 * 6 H 1 C 1.1429339 * 2 C 1.7787258 * 3 H 2.2262782 * 4 H 2.6390294 * 5 H 1.6320757 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 267.8 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.4 SECONDS, CPU UTILIZATION IS 98.32% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 267.8 ( 4.5 MIN) TOTAL WALL CLOCK TIME= 272.4 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 -78.3751857336 -78.3751857336 0.001218579 0.000969939 2 1 -78.3751958054 -0.0000100718 0.000464725 0.000209556 3 2 -78.3751960987 -0.0000002933 0.000209371 0.000158153 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 -78.3753963704 -0.0002002717 0.000648355 0.000613337 5 4 -78.3753972499 -0.0000008795 0.000144660 0.000102076 6 5 -78.3753972670 -0.0000000171 0.000086928 0.000076798 7 6 -78.3753972920 -0.0000000251 0.000010890 0.000011200 8 7 -78.3753972927 -0.0000000006 0.000003334 0.000002554 9 8 -78.3753972927 -0.0000000001 0.000001135 0.000001182 10 9 -78.3753972927 0.0000000000 0.000000106 0.000000045 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.6 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3753972927 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611354634 TOTAL ELECTRON NUMBER = 15.9999826805 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.69 TOTAL CPU TIME = 273.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 278.1 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 = 2 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 = 0.673596 EV SYMMETRY OF STATE = A S-SQUARED = 1.4363 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.223218 8 -> 8 18 0.973346 9 -> 9 STATE # 2 ENERGY = 0.831573 EV SYMMETRY OF STATE = A S-SQUARED = 0.4557 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.098308 6 -> 8 7 0.065482 7 -> 8 8 -0.849271 8 -> 8 9 0.470018 9 -> 8 18 0.191451 9 -> 9 STATE # 3 ENERGY = 0.831846 EV SYMMETRY OF STATE = A S-SQUARED = 0.1923 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.147437 6 -> 8 7 0.149107 7 -> 8 8 0.474784 8 -> 8 9 0.837502 9 -> 8 18 -0.112949 9 -> 9 54 0.066452 9 -> 13 90 0.082034 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3753972927 0.000 (REFERENCE STATE) 1 A -78.3506430897 0.674 1.4363 2 A -78.3448375504 0.832 0.4557 3 A -78.3448275212 0.832 0.1923 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448375504 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 273.6 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 278.2 SECONDS, CPU UTILIZATION IS 98.35% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 278.8 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 283.4 SECONDS, CPU UTILIZATION IS 98.38% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 278.8 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 283.4 SECONDS, CPU UTILIZATION IS 98.38% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869251 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 284.2 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.8 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 284.2 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.9 SECONDS, CPU UTILIZATION IS 98.38% BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0003217268 -0.0065343837 -0.0246236359 C 6.0 -1.3418325140 -0.3061053927 0.1259423484 H 1.0 -1.7702077509 -1.0913604062 0.7638263901 H 1.0 -2.1117295036 0.1621321594 -0.4858546400 H 1.0 0.5707568843 -0.0563938611 0.9130278078 H 1.0 0.1952707275 -1.1029911056 -0.2816753005 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3833983 * 2.2210978 * 2.1683964 * 1.0986685 * 2 C 1.3833983 * 0.0000000 1.0986477 * 1.0891663 * 2.0832325 * 3 H 2.2210978 * 1.0986477 * 0.0000000 1.8026601 * 2.5638901 * 4 H 2.1683964 * 1.0891663 * 1.8026601 * 0.0000000 3.0332093 5 H 1.0986685 * 2.0832325 * 2.5638901 * 3.0332093 0.0000000 6 H 1.1429339 * 1.7787258 * 2.2262782 * 2.6390294 * 1.6320757 * 6 H 1 C 1.1429339 * 2 C 1.7787258 * 3 H 2.2262782 * 4 H 2.6390294 * 5 H 1.6320757 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 284.2 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.9 SECONDS, CPU UTILIZATION IS 98.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 284.2 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 288.9 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 = 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 = 0.673596 EV SYMMETRY OF STATE = A S-SQUARED = 1.4363 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.223218 8 -> 8 18 0.973346 9 -> 9 STATE # 2 ENERGY = 0.831573 EV SYMMETRY OF STATE = A S-SQUARED = 0.4557 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.098308 6 -> 8 7 0.065482 7 -> 8 8 -0.849271 8 -> 8 9 0.470018 9 -> 8 18 0.191451 9 -> 9 STATE # 3 ENERGY = 0.831846 EV SYMMETRY OF STATE = A S-SQUARED = 0.1923 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.147437 6 -> 8 7 0.149107 7 -> 8 8 0.474784 8 -> 8 9 0.837502 9 -> 8 18 -0.112949 9 -> 9 54 0.066452 9 -> 13 90 0.082034 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3753972927 0.000 (REFERENCE STATE) 1 A -78.3506430897 0.674 1.4363 2 A -78.3448375504 0.832 0.4557 3 A -78.3448275212 0.832 0.1923 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448275212 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 284.3 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 289.0 SECONDS, CPU UTILIZATION IS 98.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 289.5 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 295.0 SECONDS, CPU UTILIZATION IS 98.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 289.5 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 295.0 SECONDS, CPU UTILIZATION IS 98.15% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869251 WORDS. STEP CPU TIME = 5.38 TOTAL CPU TIME = 294.9 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 300.4 SECONDS, CPU UTILIZATION IS 98.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 295.0 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 98.16% ENERGY GAP= 0.0000100291 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.023004646 0.071363741 -0.023232918 2 C 0.069644095 -0.026705991 0.010964310 3 H -0.013514397 0.012041801 0.018027174 4 H 0.001207839 -0.011309148 -0.014315536 5 H -0.015109354 -0.036559593 0.012724217 6 H -0.019223537 -0.008830810 -0.004167246 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.009826987 0.008098053 -0.008175555 2 C 0.008607032 0.001119556 -0.011976695 3 H 0.002634197 -0.020631343 -0.021810017 4 H -0.004489202 0.016197272 0.016715004 5 H 0.012872624 0.010716451 -0.011390229 6 H -0.009797665 -0.015499988 0.036637491 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.013177659 -0.063265688 0.015057363 2 C -0.061037063 0.027825546 -0.022941005 3 H 0.016148594 -0.032673145 -0.039837190 4 H -0.005697041 0.027506420 0.031030540 5 H 0.027981979 0.047276044 -0.024114445 6 H 0.009425873 -0.006669177 0.040804737 ESTIMATED Y E_X E_Y E_Z 1 C -0.227723051 0.400709423 -0.205414895 2 C 0.385329222 -0.083841614 -0.120143594 3 H -0.011118818 -0.244077378 -0.237949257 4 H -0.058778328 0.181703163 0.175070394 5 H 0.121544641 -0.001115930 -0.116844551 6 H -0.209253667 -0.253377664 0.505281903 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.227754305 0.400764418 -0.205443087 2 C 0.385382106 -0.083853121 -0.120160083 3 H -0.011120344 -0.244110876 -0.237981914 4 H -0.058786395 0.181728101 0.175094421 5 H 0.121561322 -0.001116083 -0.116860587 6 H -0.209282385 -0.253412438 0.505351250 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 -0.016415817 0.039730897 -0.015704237 2 C 0.039125564 -0.012793217 -0.000506193 3 H -0.005440100 -0.004294771 -0.001891422 4 H -0.001640682 0.002444062 0.001199734 5 H -0.001118365 -0.012921571 0.000666994 6 H -0.014510601 -0.012165399 0.016235122 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000001893 -0.000009089 0.000002163 2 C -0.000008769 0.000003997 -0.000003296 3 H 0.000002320 -0.000004694 -0.000005723 4 H -0.000000818 0.000003952 0.000004458 5 H 0.000004020 0.000006792 -0.000003464 6 H 0.000001354 -0.000000958 0.000005862 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.000043948 -0.000402839 -0.000040231 2 C 0.000475837 -0.000273549 -0.000315908 3 H -0.000259259 0.000028885 0.000067446 4 H 0.000014089 0.000124755 0.000244672 5 H 0.000038016 0.000499715 0.000342453 6 H -0.000224735 0.000023033 -0.000298432 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 -0.000042055 -0.000411928 -0.000038068 2 C 0.000467068 -0.000269552 -0.000319203 3 H -0.000256939 0.000024191 0.000061723 4 H 0.000013270 0.000128707 0.000249130 5 H 0.000042036 0.000506506 0.000338989 6 H -0.000223381 0.000022075 -0.000292570 NSERCH= 10 ENERGY= -78.3448275 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000421 -0.0004119 -0.0000381 2 C 6.0 0.0004671 -0.0002696 -0.0003192 3 H 1.0 -0.0002569 0.0000242 0.0000617 4 H 1.0 0.0000133 0.0001287 0.0002491 5 H 1.0 0.0000420 0.0005065 0.0003390 6 H 1.0 -0.0002234 0.0000221 -0.0002926 MAXIMUM GRADIENT = 0.0005065 RMS GRADIENT = 0.0002608 NSERCH: 10 E= -78.3448275212 GRAD. MAX= 0.0005065 R.M.S.= 0.0002608 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000015548 PREDICTED ENERGY CHANGE WAS -0.0000085555 RATIO= 0.182 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009879 RADIUS OF STEP TAKEN= 0.00988 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 -0.0004441180 -0.0055942755 -0.0242068201 C 6.0 -1.3432377978 -0.3042680683 0.1270605679 H 1.0 -1.7686368168 -1.0915858007 0.7637790442 H 1.0 -2.1122280562 0.1613065966 -0.4876716151 H 1.0 0.5716422981 -0.0590184724 0.9118229489 H 1.0 0.1954840608 -1.1020929697 -0.2801411558 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3839013 * 2.2196407 * 2.1684757 * 1.0983118 * 2 C 1.3839013 * 0.0000000 1.0982914 * 1.0890369 * 2.0839302 * 3 H 2.2196407 * 1.0982914 * 0.0000000 1.8038634 * 2.5622292 * 4 H 2.1684757 * 1.0890369 * 1.8038634 * 0.0000000 3.0348457 5 H 1.0983118 * 2.0839302 * 2.5622292 * 3.0348457 0.0000000 6 H 1.1428909 * 1.7804502 * 2.2243315 * 2.6390875 * 1.6279674 * 6 H 1 C 1.1428909 * 2 C 1.7804502 * 3 H 2.2243315 * 4 H 2.6390875 * 5 H 1.6279674 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 295.0 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 98.16% 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 = 295.0 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 300.5 SECONDS, CPU UTILIZATION IS 98.16% --------------------------- 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 -78.3752177487 -78.3752177487 0.001055085 0.000667472 2 1 -78.3752225466 -0.0000047979 0.000467971 0.000098572 3 2 -78.3752226944 -0.0000001477 0.000072649 0.000059647 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 -78.3754193056 -0.0001966113 0.000637539 0.000609116 5 4 -78.3754202074 -0.0000009018 0.000063578 0.000073370 6 5 -78.3754202239 -0.0000000165 0.000023875 0.000023685 7 6 -78.3754202243 -0.0000000004 0.000009946 0.000010241 8 7 -78.3754202249 -0.0000000006 0.000002433 0.000001775 9 8 -78.3754202249 0.0000000001 0.000000602 0.000000464 10 9 -78.3754202249 -0.0000000000 0.000000139 0.000000131 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.6 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754202249 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611497786 TOTAL ELECTRON NUMBER = 15.9999815860 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.69 TOTAL CPU TIME = 300.7 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 306.2 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 = 2 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 = 0.673552 EV SYMMETRY OF STATE = A S-SQUARED = 1.4351 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.222532 8 -> 8 18 0.973508 9 -> 9 STATE # 2 ENERGY = 0.832254 EV SYMMETRY OF STATE = A S-SQUARED = 0.4364 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.104386 6 -> 8 7 0.073107 7 -> 8 8 -0.827716 8 -> 8 9 0.505856 9 -> 8 18 0.186936 9 -> 9 STATE # 3 ENERGY = 0.832306 EV SYMMETRY OF STATE = A S-SQUARED = 0.2132 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.142556 6 -> 8 7 -0.147594 7 -> 8 8 -0.511745 8 -> 8 9 -0.816166 9 -> 8 18 0.118920 9 -> 9 54 0.064642 9 -> 13 90 -0.079967 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754202249 0.000 (REFERENCE STATE) 1 A -78.3506676310 0.674 1.4351 2 A -78.3448354561 0.832 0.4364 3 A -78.3448335417 0.832 0.2132 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448354561 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 300.8 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 306.3 SECONDS, CPU UTILIZATION IS 98.20% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.19 TOTAL CPU TIME = 305.9 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 311.5 SECONDS, CPU UTILIZATION IS 98.23% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 305.9 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 311.5 SECONDS, CPU UTILIZATION IS 98.23% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868963 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 311.3 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 316.8 SECONDS, CPU UTILIZATION IS 98.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 311.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 316.9 SECONDS, CPU UTILIZATION IS 98.25% BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0004441180 -0.0055942755 -0.0242068201 C 6.0 -1.3432377978 -0.3042680683 0.1270605679 H 1.0 -1.7686368168 -1.0915858007 0.7637790442 H 1.0 -2.1122280562 0.1613065966 -0.4876716151 H 1.0 0.5716422981 -0.0590184724 0.9118229489 H 1.0 0.1954840608 -1.1020929697 -0.2801411558 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3839013 * 2.2196407 * 2.1684757 * 1.0983118 * 2 C 1.3839013 * 0.0000000 1.0982914 * 1.0890369 * 2.0839302 * 3 H 2.2196407 * 1.0982914 * 0.0000000 1.8038634 * 2.5622292 * 4 H 2.1684757 * 1.0890369 * 1.8038634 * 0.0000000 3.0348457 5 H 1.0983118 * 2.0839302 * 2.5622292 * 3.0348457 0.0000000 6 H 1.1428909 * 1.7804502 * 2.2243315 * 2.6390875 * 1.6279674 * 6 H 1 C 1.1428909 * 2 C 1.7804502 * 3 H 2.2243315 * 4 H 2.6390875 * 5 H 1.6279674 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 311.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 316.9 SECONDS, CPU UTILIZATION IS 98.25% 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 = 311.4 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 316.9 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 = 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 = 0.673552 EV SYMMETRY OF STATE = A S-SQUARED = 1.4351 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.222532 8 -> 8 18 0.973508 9 -> 9 STATE # 2 ENERGY = 0.832254 EV SYMMETRY OF STATE = A S-SQUARED = 0.4364 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.104386 6 -> 8 7 0.073107 7 -> 8 8 -0.827716 8 -> 8 9 0.505856 9 -> 8 18 0.186936 9 -> 9 STATE # 3 ENERGY = 0.832306 EV SYMMETRY OF STATE = A S-SQUARED = 0.2132 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.142556 6 -> 8 7 -0.147594 7 -> 8 8 -0.511745 8 -> 8 9 -0.816166 9 -> 8 18 0.118920 9 -> 9 54 0.064642 9 -> 13 90 -0.079967 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754202249 0.000 (REFERENCE STATE) 1 A -78.3506676310 0.674 1.4351 2 A -78.3448354561 0.832 0.4364 3 A -78.3448335417 0.832 0.2132 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448335417 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 311.5 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 317.0 SECONDS, CPU UTILIZATION IS 98.25% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.18 TOTAL CPU TIME = 316.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 322.2 SECONDS, CPU UTILIZATION IS 98.28% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 316.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 322.2 SECONDS, CPU UTILIZATION IS 98.28% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2868963 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 322.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 327.6 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 322.1 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 327.6 SECONDS, CPU UTILIZATION IS 98.31% ENERGY GAP= 0.0000019144 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.021069142 0.067029640 -0.021317851 2 C 0.064647469 -0.025153369 0.011386577 3 H -0.012689795 0.012817128 0.018563249 4 H 0.001564540 -0.011857897 -0.014820586 5 H -0.015317272 -0.035676327 0.012509653 6 H -0.017135800 -0.007159174 -0.006321042 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.011312292 0.012506180 -0.009751468 2 C 0.011583277 0.000254892 -0.011711315 3 H 0.002553365 -0.021479033 -0.022516351 4 H -0.004668604 0.016559621 0.016741508 5 H 0.013053010 0.009174953 -0.011980769 6 H -0.011208755 -0.017016614 0.039218394 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.009756850 -0.054523460 0.011566384 2 C -0.053064193 0.025408261 -0.023097892 3 H 0.015243160 -0.034296161 -0.041079601 4 H -0.006233145 0.028417518 0.031562095 5 H 0.028370283 0.044851281 -0.024490421 6 H 0.005927045 -0.009857440 0.045539436 ESTIMATED Y E_X E_Y E_Z 1 C 0.236040800 -0.444022261 0.215186471 2 C -0.427122474 0.103342350 0.103142513 3 H 0.022619268 0.219507981 0.208283716 4 H 0.054415148 -0.161135038 -0.152013041 5 H -0.100929787 0.034937623 0.099019943 6 H 0.214977045 0.247369345 -0.473619603 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.236043928 -0.444028146 0.215189322 2 C -0.427128134 0.103343719 0.103143880 3 H 0.022619568 0.219510890 0.208286476 4 H 0.054415869 -0.161137173 -0.152015055 5 H -0.100931124 0.034938086 0.099021256 6 H 0.214979894 0.247372623 -0.473625879 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 -0.016190717 0.039767910 -0.015534659 2 C 0.038115373 -0.012449238 -0.000162369 3 H -0.005068215 -0.004330953 -0.001976551 4 H -0.001552032 0.002350862 0.000960461 5 H -0.001132131 -0.013250687 0.000264442 6 H -0.014172277 -0.012087894 0.016448676 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000000280 -0.000001567 0.000000332 2 C -0.000001525 0.000000730 -0.000000664 3 H 0.000000438 -0.000000985 -0.000001180 4 H -0.000000179 0.000000817 0.000000907 5 H 0.000000815 0.000001289 -0.000000704 6 H 0.000000170 -0.000000283 0.000001308 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000085749 0.000125721 -0.000029689 2 C -0.000171679 -0.000049690 0.000123438 3 H 0.000061336 -0.000015011 -0.000011267 4 H 0.000083910 -0.000008593 -0.000079497 5 H 0.000027256 -0.000011682 -0.000038940 6 H -0.000086572 -0.000040745 0.000035955 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 0.000086029 0.000124154 -0.000029356 2 C -0.000173204 -0.000048960 0.000122774 3 H 0.000061774 -0.000015996 -0.000012448 4 H 0.000083731 -0.000007777 -0.000078590 5 H 0.000028071 -0.000010393 -0.000039644 6 H -0.000086402 -0.000041028 0.000037264 NSERCH= 11 ENERGY= -78.3448335 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000860 0.0001242 -0.0000294 2 C 6.0 -0.0001732 -0.0000490 0.0001228 3 H 1.0 0.0000618 -0.0000160 -0.0000124 4 H 1.0 0.0000837 -0.0000078 -0.0000786 5 H 1.0 0.0000281 -0.0000104 -0.0000396 6 H 1.0 -0.0000864 -0.0000410 0.0000373 MAXIMUM GRADIENT = 0.0001732 RMS GRADIENT = 0.0000751 NSERCH: 11 E= -78.3448335417 GRAD. MAX= 0.0001732 R.M.S.= 0.0000751 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000060205 PREDICTED ENERGY CHANGE WAS -0.0000047567 RATIO= 1.266 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005492 RADIUS OF STEP TAKEN= 0.00549 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 -0.0002846685 -0.0059314733 -0.0249404786 C 6.0 -1.3428914391 -0.3044721773 0.1262207007 H 1.0 -1.7686461283 -1.0909236584 0.7638733785 H 1.0 -2.1131571836 0.1617174940 -0.4866279269 H 1.0 0.5704445059 -0.0592937468 0.9120754285 H 1.0 0.1971144837 -1.1023494282 -0.2799581321 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3836796 * 2.2195805 * 2.1692145 * 1.0984435 * 2 C 1.3836796 * 0.0000000 1.0983505 * 1.0891398 * 2.0829149 * 3 H 2.2195805 * 1.0983505 * 0.0000000 1.8032058 * 2.5607751 * 4 H 2.1692145 * 1.0891398 * 1.8032058 * 0.0000000 3.0342932 5 H 1.0984435 * 2.0829149 * 2.5607751 * 3.0342932 0.0000000 6 H 1.1428617 * 1.7813499 * 2.2257425 * 2.6415777 * 1.6273551 * 6 H 1 C 1.1428617 * 2 C 1.7813499 * 3 H 2.2257425 * 4 H 2.6415777 * 5 H 1.6273551 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 322.1 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 327.6 SECONDS, CPU UTILIZATION IS 98.31% 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 = 322.1 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 327.7 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 -78.3752115173 -78.3752115173 0.000614356 0.000678124 2 1 -78.3752135891 -0.0000020718 0.000258373 0.000088492 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 -78.3754108343 -0.0001972453 0.000624524 0.000583826 4 3 -78.3754117067 -0.0000008724 0.000102246 0.000059381 5 4 -78.3754117191 -0.0000000124 0.000030265 0.000023367 6 5 -78.3754117225 -0.0000000033 0.000011576 0.000013541 7 6 -78.3754117228 -0.0000000004 0.000002728 0.000001544 8 7 -78.3754117229 -0.0000000000 0.000000697 0.000000314 9 8 -78.3754117229 0.0000000000 0.000000120 0.000000093 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.6 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754117229 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611507706 TOTAL ELECTRON NUMBER = 15.9999829521 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.61 TOTAL CPU TIME = 327.7 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 333.3 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 = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28857 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 = 0.673496 EV SYMMETRY OF STATE = A S-SQUARED = 1.4344 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.222171 8 -> 8 18 0.973589 9 -> 9 STATE # 2 ENERGY = 0.831998 EV SYMMETRY OF STATE = A S-SQUARED = 0.0970 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.175790 6 -> 8 7 0.157841 7 -> 8 8 -0.183107 8 -> 8 9 0.943285 9 -> 8 54 0.073061 9 -> 13 90 0.092642 9 -> 17 STATE # 3 ENERGY = 0.832101 EV SYMMETRY OF STATE = A S-SQUARED = 0.5533 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.955839 8 -> 8 9 0.179586 9 -> 8 18 -0.217800 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754117229 0.000 (REFERENCE STATE) 1 A -78.3506611898 0.673 1.4344 2 A -78.3448363758 0.832 0.0970 3 A -78.3448325895 0.832 0.5533 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448363758 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 327.8 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 333.3 SECONDS, CPU UTILIZATION IS 98.33% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.11 TOTAL CPU TIME = 332.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 338.5 SECONDS, CPU UTILIZATION IS 98.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 332.9 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 338.5 SECONDS, CPU UTILIZATION IS 98.36% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869091 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 338.3 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 343.8 SECONDS, CPU UTILIZATION IS 98.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 338.3 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 343.9 SECONDS, CPU UTILIZATION IS 98.38% BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002846685 -0.0059314733 -0.0249404786 C 6.0 -1.3428914391 -0.3044721773 0.1262207007 H 1.0 -1.7686461283 -1.0909236584 0.7638733785 H 1.0 -2.1131571836 0.1617174940 -0.4866279269 H 1.0 0.5704445059 -0.0592937468 0.9120754285 H 1.0 0.1971144837 -1.1023494282 -0.2799581321 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3836796 * 2.2195805 * 2.1692145 * 1.0984435 * 2 C 1.3836796 * 0.0000000 1.0983505 * 1.0891398 * 2.0829149 * 3 H 2.2195805 * 1.0983505 * 0.0000000 1.8032058 * 2.5607751 * 4 H 2.1692145 * 1.0891398 * 1.8032058 * 0.0000000 3.0342932 5 H 1.0984435 * 2.0829149 * 2.5607751 * 3.0342932 0.0000000 6 H 1.1428617 * 1.7813499 * 2.2257425 * 2.6415777 * 1.6273551 * 6 H 1 C 1.1428617 * 2 C 1.7813499 * 3 H 2.2257425 * 4 H 2.6415777 * 5 H 1.6273551 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 338.3 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 343.9 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 = 338.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 343.9 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 = 28857 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 = 0.673496 EV SYMMETRY OF STATE = A S-SQUARED = 1.4344 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.222171 8 -> 8 18 0.973589 9 -> 9 STATE # 2 ENERGY = 0.831998 EV SYMMETRY OF STATE = A S-SQUARED = 0.0970 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.175790 6 -> 8 7 0.157841 7 -> 8 8 -0.183107 8 -> 8 9 0.943285 9 -> 8 54 0.073061 9 -> 13 90 0.092642 9 -> 17 STATE # 3 ENERGY = 0.832101 EV SYMMETRY OF STATE = A S-SQUARED = 0.5533 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.955839 8 -> 8 9 0.179586 9 -> 8 18 -0.217800 9 -> 9 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754117229 0.000 (REFERENCE STATE) 1 A -78.3506611898 0.673 1.4344 2 A -78.3448363758 0.832 0.0970 3 A -78.3448325895 0.832 0.5533 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448325895 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 338.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 344.0 SECONDS, CPU UTILIZATION IS 98.38% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.69 TOTAL CPU TIME = 343.1 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 348.7 SECONDS, CPU UTILIZATION IS 98.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 343.1 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 348.7 SECONDS, CPU UTILIZATION IS 98.40% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869091 WORDS. STEP CPU TIME = 5.42 TOTAL CPU TIME = 348.5 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 355.1 SECONDS, CPU UTILIZATION IS 98.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 348.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 355.2 SECONDS, CPU UTILIZATION IS 98.14% ENERGY GAP= 0.0000037862 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.005675593 -0.012133930 0.005657944 2 C -0.011836228 0.003464835 0.001107403 3 H 0.001263954 0.003295440 0.002686207 4 H 0.000828452 -0.002327405 -0.001986246 5 H -0.000808981 0.002781885 0.000904053 6 H 0.004877210 0.004919175 -0.008369361 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.038370407 0.091794359 -0.036813118 2 C 0.088837669 -0.028365312 -0.001665455 3 H -0.011583699 -0.011840900 -0.006570666 4 H -0.004215140 0.006963977 0.004051310 5 H -0.001509602 -0.029394734 -0.000292913 6 H -0.033158821 -0.029157389 0.041290842 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.044046000 0.103928289 -0.042471062 2 C 0.100673897 -0.031830147 -0.002772858 3 H -0.012847653 -0.015136340 -0.009256873 4 H -0.005043592 0.009291381 0.006037556 5 H -0.000700621 -0.032176619 -0.001196966 6 H -0.038036031 -0.034076564 0.049660203 ESTIMATED Y E_X E_Y E_Z 1 C 0.037952029 0.172419267 0.016590541 2 C 0.170008747 -0.125861158 0.201020917 3 H -0.092811620 0.327639366 0.368432963 4 H 0.065927407 -0.262362455 -0.279551006 5 H -0.235588687 -0.286980880 0.208596128 6 H 0.054512124 0.175145860 -0.515089543 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.037952630 0.172421996 0.016590803 2 C 0.170011438 -0.125863150 0.201024099 3 H -0.092813089 0.327644551 0.368438795 4 H 0.065928450 -0.262366607 -0.279555430 5 H -0.235592416 -0.286985422 0.208599429 6 H 0.054512987 0.175148632 -0.515097695 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 -0.016347407 0.039830214 -0.015577587 2 C 0.038500721 -0.012450239 -0.000279026 3 H -0.005159872 -0.004272730 -0.001942229 4 H -0.001693344 0.002318286 0.001032532 5 H -0.001159291 -0.013306424 0.000305570 6 H -0.014140806 -0.012119107 0.016460740 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000001852 0.000004369 -0.000001786 2 C 0.000004233 -0.000001338 -0.000000117 3 H -0.000000540 -0.000000636 -0.000000389 4 H -0.000000212 0.000000391 0.000000254 5 H -0.000000029 -0.000001353 -0.000000050 6 H -0.000001599 -0.000001433 0.000002088 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000026261 0.000099985 0.000294299 2 C 0.000002094 0.000023563 -0.000079192 3 H 0.000050692 0.000037982 -0.000008999 4 H -0.000076057 -0.000071628 -0.000064170 5 H 0.000089236 -0.000028555 -0.000117788 6 H -0.000092226 -0.000061346 -0.000024150 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 0.000024409 0.000104355 0.000292513 2 C 0.000006327 0.000022224 -0.000079308 3 H 0.000050151 0.000037345 -0.000009388 4 H -0.000076269 -0.000071237 -0.000063916 5 H 0.000089206 -0.000029908 -0.000117838 6 H -0.000093825 -0.000062779 -0.000022062 NSERCH= 12 ENERGY= -78.3448326 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000244 0.0001044 0.0002925 2 C 6.0 0.0000063 0.0000222 -0.0000793 3 H 1.0 0.0000502 0.0000373 -0.0000094 4 H 1.0 -0.0000763 -0.0000712 -0.0000639 5 H 1.0 0.0000892 -0.0000299 -0.0001178 6 H 1.0 -0.0000938 -0.0000628 -0.0000221 MAXIMUM GRADIENT = 0.0002925 RMS GRADIENT = 0.0000939 NSERCH: 12 E= -78.3448325895 GRAD. MAX= 0.0002925 R.M.S.= 0.0000939 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000009522 PREDICTED ENERGY CHANGE WAS -0.0000004718 RATIO= -2.018 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009623 RADIUS OF STEP TAKEN= 0.00962 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 -0.0002499828 -0.0066009036 -0.0268882479 C 6.0 -1.3427053465 -0.3052106847 0.1255005972 H 1.0 -1.7684545181 -1.0907086168 0.7645810756 H 1.0 -2.1131818795 0.1633368442 -0.4851584506 H 1.0 0.5675285496 -0.0592659300 0.9123599707 H 1.0 0.1996427473 -1.1028036991 -0.2797519749 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3836822 * 2.2199686 * 2.1687258 * 1.0987872 * 2 C 1.3836822 * 0.0000000 1.0984959 * 1.0890709 * 2.0805360 * 3 H 2.2199686 * 1.0984959 * 0.0000000 1.8036951 * 2.5578369 * 4 H 2.1687258 * 1.0890709 * 1.8036951 * 0.0000000 3.0313063 5 H 1.0987872 * 2.0805360 * 2.5578369 * 3.0313063 0.0000000 6 H 1.1426101 * 1.7830373 * 2.2280450 * 2.6447044 * 1.6264815 * 6 H 1 C 1.1426101 * 2 C 1.7830373 * 3 H 2.2280450 * 4 H 2.6447044 * 5 H 1.6264815 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 348.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 355.2 SECONDS, CPU UTILIZATION IS 98.14% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 348.6 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 355.2 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 -78.3752111952 -78.3752111952 0.000819641 0.000702824 2 1 -78.3752154187 -0.0000042235 0.000367928 0.000145814 3 2 -78.3752155469 -0.0000001281 0.000093405 0.000050618 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 4 3 -78.3754160608 -0.0002005139 0.000614248 0.000612237 5 4 -78.3754169556 -0.0000008948 0.000089802 0.000087818 6 5 -78.3754169732 -0.0000000177 0.000059483 0.000045749 7 6 -78.3754169808 -0.0000000076 0.000015427 0.000016286 8 7 -78.3754169820 -0.0000000012 0.000002767 0.000001746 9 8 -78.3754169820 -0.0000000000 0.000001131 0.000001146 10 9 -78.3754169820 0.0000000000 0.000000178 0.000000065 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.7 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754169820 AFTER 10 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611365426 TOTAL ELECTRON NUMBER = 15.9999855692 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.71 TOTAL CPU TIME = 354.3 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 360.9 SECONDS, CPU UTILIZATION IS 98.17% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 28852 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 = 0.673587 EV SYMMETRY OF STATE = A S-SQUARED = 1.4329 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.221369 8 -> 8 18 0.973769 9 -> 9 STATE # 2 ENERGY = 0.832103 EV SYMMETRY OF STATE = A S-SQUARED = 0.2482 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.152270 6 -> 8 7 0.123285 7 -> 8 8 -0.566323 8 -> 8 9 0.781643 9 -> 8 18 0.125487 9 -> 9 54 0.059686 9 -> 13 90 0.076918 9 -> 17 STATE # 3 ENERGY = 0.832160 EV SYMMETRY OF STATE = A S-SQUARED = 0.4035 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.091995 6 -> 8 7 0.107260 7 -> 8 8 0.791703 8 -> 8 9 0.557716 9 -> 8 18 -0.181187 9 -> 9 90 0.054536 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754169820 0.000 (REFERENCE STATE) 1 A -78.3506631106 0.674 1.4329 2 A -78.3448377466 0.832 0.2482 3 A -78.3448356633 0.832 0.4035 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448377466 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 354.4 ( 5.9 MIN) TOTAL WALL CLOCK TIME= 361.0 SECONDS, CPU UTILIZATION IS 98.17% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.14 TOTAL CPU TIME = 359.5 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 98.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 359.6 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 366.2 SECONDS, CPU UTILIZATION IS 98.18% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869427 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 364.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 371.6 SECONDS, CPU UTILIZATION IS 98.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 365.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 371.7 SECONDS, CPU UTILIZATION IS 98.21% BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002499828 -0.0066009036 -0.0268882479 C 6.0 -1.3427053465 -0.3052106847 0.1255005972 H 1.0 -1.7684545181 -1.0907086168 0.7645810756 H 1.0 -2.1131818795 0.1633368442 -0.4851584506 H 1.0 0.5675285496 -0.0592659300 0.9123599707 H 1.0 0.1996427473 -1.1028036991 -0.2797519749 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3836822 * 2.2199686 * 2.1687258 * 1.0987872 * 2 C 1.3836822 * 0.0000000 1.0984959 * 1.0890709 * 2.0805360 * 3 H 2.2199686 * 1.0984959 * 0.0000000 1.8036951 * 2.5578369 * 4 H 2.1687258 * 1.0890709 * 1.8036951 * 0.0000000 3.0313063 5 H 1.0987872 * 2.0805360 * 2.5578369 * 3.0313063 0.0000000 6 H 1.1426101 * 1.7830373 * 2.2280450 * 2.6447044 * 1.6264815 * 6 H 1 C 1.1426101 * 2 C 1.7830373 * 3 H 2.2280450 * 4 H 2.6447044 * 5 H 1.6264815 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 365.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 371.7 SECONDS, CPU UTILIZATION IS 98.21% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 365.0 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 371.7 SECONDS, CPU UTILIZATION IS 98.21% ----------------------------------------------------------------------- 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 = 28852 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 = 0.673587 EV SYMMETRY OF STATE = A S-SQUARED = 1.4329 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.221369 8 -> 8 18 0.973769 9 -> 9 STATE # 2 ENERGY = 0.832103 EV SYMMETRY OF STATE = A S-SQUARED = 0.2482 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.152270 6 -> 8 7 0.123285 7 -> 8 8 -0.566323 8 -> 8 9 0.781643 9 -> 8 18 0.125487 9 -> 9 54 0.059686 9 -> 13 90 0.076918 9 -> 17 STATE # 3 ENERGY = 0.832160 EV SYMMETRY OF STATE = A S-SQUARED = 0.4035 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.091995 6 -> 8 7 0.107260 7 -> 8 8 0.791703 8 -> 8 9 0.557716 9 -> 8 18 -0.181187 9 -> 9 90 0.054536 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754169820 0.000 (REFERENCE STATE) 1 A -78.3506631106 0.674 1.4329 2 A -78.3448377466 0.832 0.2482 3 A -78.3448356633 0.832 0.4035 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448356633 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 365.1 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 371.8 SECONDS, CPU UTILIZATION IS 98.21% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 370.3 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 377.0 SECONDS, CPU UTILIZATION IS 98.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 370.3 ( 6.2 MIN) TOTAL WALL CLOCK TIME= 377.0 SECONDS, CPU UTILIZATION IS 98.22% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869427 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 375.6 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.4 SECONDS, CPU UTILIZATION IS 98.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.4 SECONDS, CPU UTILIZATION IS 98.24% ENERGY GAP= 0.0000020833 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.004372754 0.023768579 -0.005127948 2 C 0.022835671 -0.010899306 0.009460312 3 H -0.006382785 0.014210340 0.017181929 4 H 0.002527210 -0.011721372 -0.013175295 5 H -0.011863066 -0.019131792 0.010142159 6 H -0.002744275 0.003773552 -0.018481156 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.028417164 0.056221912 -0.026902892 2 C 0.054425255 -0.014349913 -0.009898230 3 H -0.004083486 -0.022800788 -0.020752146 4 H -0.005639849 0.016533804 0.015267495 5 H 0.009249497 -0.007633870 -0.009200494 6 H -0.025534252 -0.027971145 0.051486267 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.024044410 0.032453333 -0.021774943 2 C 0.031589584 -0.003450606 -0.019358542 3 H 0.002299299 -0.037011128 -0.037934076 4 H -0.008167059 0.028255177 0.028442790 5 H 0.021112563 0.011497922 -0.019342653 6 H -0.022789977 -0.031744698 0.069967424 ESTIMATED Y E_X E_Y E_Z 1 C 0.154156147 -0.541217740 0.162196782 2 C -0.526294870 0.215252188 -0.124865594 3 H 0.115343845 -0.160159836 -0.211806593 4 H -0.024068700 0.139804336 0.164736808 5 H 0.162469239 0.325823489 -0.136433076 6 H 0.118394339 0.020497563 0.146171673 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C 0.154159642 -0.541230010 0.162200459 2 C -0.526306802 0.215257068 -0.124868425 3 H 0.115346460 -0.160163467 -0.211811395 4 H -0.024069245 0.139807506 0.164740543 5 H 0.162472922 0.325830876 -0.136436169 6 H 0.118397023 0.020498028 0.146174987 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 -0.016394959 0.039995245 -0.016015420 2 C 0.038630463 -0.012624610 -0.000218959 3 H -0.005233136 -0.004295224 -0.001785109 4 H -0.001556320 0.002406216 0.001046100 5 H -0.001306784 -0.013382831 0.000470833 6 H -0.014139264 -0.012098797 0.016502555 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000000809 0.000001091 -0.000000732 2 C 0.000001062 -0.000000116 -0.000000651 3 H 0.000000077 -0.000001245 -0.000001276 4 H -0.000000275 0.000000950 0.000000956 5 H 0.000000710 0.000000387 -0.000000650 6 H -0.000000766 -0.000001067 0.000002353 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000072503 0.000134140 0.000093538 2 C -0.000142300 -0.000038474 -0.000139933 3 H 0.000077924 0.000014680 0.000109868 4 H -0.000008564 0.000044085 -0.000061105 5 H -0.000001368 -0.000108667 -0.000067931 6 H 0.000001806 -0.000045764 0.000065564 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 0.000071694 0.000135232 0.000092805 2 C -0.000141237 -0.000038590 -0.000140584 3 H 0.000078001 0.000013435 0.000108592 4 H -0.000008839 0.000045035 -0.000060148 5 H -0.000000658 -0.000108280 -0.000068582 6 H 0.000001039 -0.000046831 0.000067917 NSERCH= 13 ENERGY= -78.3448357 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000717 0.0001352 0.0000928 2 C 6.0 -0.0001412 -0.0000386 -0.0001406 3 H 1.0 0.0000780 0.0000134 0.0001086 4 H 1.0 -0.0000088 0.0000450 -0.0000601 5 H 1.0 -0.0000007 -0.0001083 -0.0000686 6 H 1.0 0.0000010 -0.0000468 0.0000679 MAXIMUM GRADIENT = 0.0001412 RMS GRADIENT = 0.0000817 NSERCH: 13 E= -78.3448356633 GRAD. MAX= 0.0001412 R.M.S.= 0.0000817 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000030738 PREDICTED ENERGY CHANGE WAS -0.0000012293 RATIO= 2.500 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003141 RADIUS OF STEP TAKEN= 0.00314 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 -0.0000917976 -0.0067798504 -0.0270542188 C 6.0 -1.3423637640 -0.3052319398 0.1261230264 H 1.0 -1.7695040002 -1.0907342615 0.7641109454 H 1.0 -2.1127850865 0.1630112417 -0.4848118636 H 1.0 0.5676787254 -0.0586674359 0.9123140303 H 1.0 0.1996454929 -1.1028507441 -0.2800389496 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835574 * 2.2207474 * 2.1683736 * 1.0988487 * 2 C 1.3835574 * 0.0000000 1.0984040 * 1.0890556 * 2.0801809 * 3 H 2.2207474 * 1.0984040 * 0.0000000 1.8026447 * 2.5592087 * 4 H 2.1683736 * 1.0890556 * 1.8026447 * 0.0000000 3.0308396 5 H 1.0988487 * 2.0801809 * 2.5592087 * 3.0308396 0.0000000 6 H 1.1424831 * 1.7829627 * 2.2288889 * 2.6441773 * 1.6271057 * 6 H 1 C 1.1424831 * 2 C 1.7829627 * 3 H 2.2288889 * 4 H 2.6441773 * 5 H 1.6271057 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.4 SECONDS, CPU UTILIZATION IS 98.24% 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 = 375.7 ( 6.3 MIN) TOTAL WALL CLOCK TIME= 382.4 SECONDS, CPU UTILIZATION IS 98.24% --------------------------- 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 -78.3752090925 -78.3752090925 0.000538280 0.000552626 2 1 -78.3752104262 -0.0000013338 0.000103681 0.000091150 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 -78.3754129552 -0.0002025290 0.000580170 0.000584133 4 3 -78.3754138275 -0.0000008723 0.000130841 0.000068301 5 4 -78.3754138384 -0.0000000109 0.000050502 0.000041989 6 5 -78.3754138444 -0.0000000060 0.000012921 0.000014123 7 6 -78.3754138447 -0.0000000003 0.000002117 0.000001172 8 7 -78.3754138447 -0.0000000000 0.000000810 0.000000847 9 8 -78.3754138447 -0.0000000000 0.000000122 0.000000066 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.5 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754138447 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611973255 TOTAL ELECTRON NUMBER = 15.9999858074 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.60 TOTAL CPU TIME = 381.3 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 388.1 SECONDS, CPU UTILIZATION IS 98.27% ----------------------------------------------------------------------- SFDFT CALCULATION FOR SCFTYP=ROHF CODED BY NORIYUKI MINEZAWA ----------------------------------------------------------------------- -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 3 IROOT = 2 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 = 0.673596 EV SYMMETRY OF STATE = A S-SQUARED = 1.4331 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.221479 8 -> 8 18 0.973745 9 -> 9 STATE # 2 ENERGY = 0.831991 EV SYMMETRY OF STATE = A S-SQUARED = 0.5601 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.960155 8 -> 8 9 0.158874 9 -> 8 18 0.216942 9 -> 9 STATE # 3 ENERGY = 0.832055 EV SYMMETRY OF STATE = A S-SQUARED = 0.0914 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.173135 6 -> 8 7 -0.162326 7 -> 8 8 -0.159896 8 -> 8 9 -0.947008 9 -> 8 54 -0.074314 9 -> 13 90 -0.092961 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754138447 0.000 (REFERENCE STATE) 1 A -78.3506596280 0.674 1.4331 2 A -78.3448387194 0.832 0.5601 3 A -78.3448363993 0.832 0.0914 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448387194 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 381.4 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 388.1 SECONDS, CPU UTILIZATION IS 98.27% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 4.74 TOTAL CPU TIME = 386.1 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 392.9 SECONDS, CPU UTILIZATION IS 98.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 386.2 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 392.9 SECONDS, CPU UTILIZATION IS 98.29% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869347 WORDS. STEP CPU TIME = 5.35 TOTAL CPU TIME = 391.5 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.2 SECONDS, CPU UTILIZATION IS 98.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 391.6 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.3 SECONDS, CPU UTILIZATION IS 98.31% BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0000917976 -0.0067798504 -0.0270542188 C 6.0 -1.3423637640 -0.3052319398 0.1261230264 H 1.0 -1.7695040002 -1.0907342615 0.7641109454 H 1.0 -2.1127850865 0.1630112417 -0.4848118636 H 1.0 0.5676787254 -0.0586674359 0.9123140303 H 1.0 0.1996454929 -1.1028507441 -0.2800389496 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835574 * 2.2207474 * 2.1683736 * 1.0988487 * 2 C 1.3835574 * 0.0000000 1.0984040 * 1.0890556 * 2.0801809 * 3 H 2.2207474 * 1.0984040 * 0.0000000 1.8026447 * 2.5592087 * 4 H 2.1683736 * 1.0890556 * 1.8026447 * 0.0000000 3.0308396 5 H 1.0988487 * 2.0801809 * 2.5592087 * 3.0308396 0.0000000 6 H 1.1424831 * 1.7829627 * 2.2288889 * 2.6441773 * 1.6271057 * 6 H 1 C 1.1424831 * 2 C 1.7829627 * 3 H 2.2288889 * 4 H 2.6441773 * 5 H 1.6271057 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 391.6 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.3 SECONDS, CPU UTILIZATION IS 98.31% 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 = 391.6 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.3 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 = 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 = 0.673596 EV SYMMETRY OF STATE = A S-SQUARED = 1.4331 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.221479 8 -> 8 18 0.973745 9 -> 9 STATE # 2 ENERGY = 0.831991 EV SYMMETRY OF STATE = A S-SQUARED = 0.5601 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 -0.960155 8 -> 8 9 0.158874 9 -> 8 18 0.216942 9 -> 9 STATE # 3 ENERGY = 0.832055 EV SYMMETRY OF STATE = A S-SQUARED = 0.0914 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.173135 6 -> 8 7 -0.162326 7 -> 8 8 -0.159896 8 -> 8 9 -0.947008 9 -> 8 54 -0.074314 9 -> 13 90 -0.092961 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754138447 0.000 (REFERENCE STATE) 1 A -78.3506596280 0.674 1.4331 2 A -78.3448387194 0.832 0.5601 3 A -78.3448363993 0.832 0.0914 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448363993 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 391.7 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 398.4 SECONDS, CPU UTILIZATION IS 98.31% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.27 TOTAL CPU TIME = 396.9 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.7 SECONDS, CPU UTILIZATION IS 98.33% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 396.9 ( 6.6 MIN) TOTAL WALL CLOCK TIME= 403.7 SECONDS, CPU UTILIZATION IS 98.33% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869347 WORDS. STEP CPU TIME = 5.40 TOTAL CPU TIME = 402.3 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 409.2 SECONDS, CPU UTILIZATION IS 98.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 402.4 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 409.3 SECONDS, CPU UTILIZATION IS 98.32% ENERGY GAP= 0.0000023201 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.035206213 0.094205572 -0.035119367 2 C 0.091453326 -0.031884497 0.006613629 3 H -0.014797190 0.001645413 0.008209885 4 H -0.001328649 -0.003699870 -0.007122770 5 H -0.010854346 -0.039409944 0.008142781 6 H -0.029266927 -0.020856673 0.019275841 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.002260629 -0.014289114 0.002767485 2 C -0.013637100 0.006559362 -0.006609998 3 H 0.004045817 -0.010068245 -0.012074093 4 H -0.001763275 0.008345249 0.009279610 5 H 0.008174955 0.012733007 -0.007040598 6 H 0.000918974 -0.003280259 0.013677594 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.037466842 -0.108494686 0.037886852 2 C -0.105090425 0.038443860 -0.013223627 3 H 0.018843007 -0.011713658 -0.020283979 4 H -0.000434626 0.012045119 0.016402380 5 H 0.019029301 0.052142951 -0.015183380 6 H 0.030185901 0.017576414 -0.005598246 ESTIMATED Y E_X E_Y E_Z 1 C -0.139269601 0.088658311 -0.119389724 2 C 0.086453173 0.037588475 -0.186352989 3 H 0.052098542 -0.332861461 -0.355368130 4 H -0.070090206 0.259341688 0.268219747 5 H 0.211075356 0.185707566 -0.189679044 6 H -0.140267265 -0.238434578 0.582570140 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.139271901 0.088659775 -0.119391696 2 C 0.086454601 0.037589095 -0.186356066 3 H 0.052099403 -0.332866958 -0.355373999 4 H -0.070091363 0.259345971 0.268224177 5 H 0.211078842 0.185710633 -0.189682176 6 H -0.140269581 -0.238438516 0.582579761 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 -0.016472792 0.039958229 -0.016175941 2 C 0.038908113 -0.012662567 0.000001815 3 H -0.005375687 -0.004211416 -0.001932104 4 H -0.001545962 0.002322689 0.001078420 5 H -0.001339696 -0.013338469 0.000551092 6 H -0.014173976 -0.012068466 0.016476718 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C 0.000000954 -0.000002763 0.000000965 2 C -0.000002677 0.000000979 -0.000000337 3 H 0.000000480 -0.000000298 -0.000000517 4 H -0.000000011 0.000000307 0.000000418 5 H 0.000000485 0.000001328 -0.000000387 6 H 0.000000769 0.000000448 -0.000000143 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000078505 -0.000084040 0.000023482 2 C 0.000107804 -0.000203604 0.000063101 3 H -0.000113058 0.000048433 -0.000095651 4 H 0.000059328 0.000021142 0.000073240 5 H 0.000003152 0.000183275 0.000012596 6 H -0.000135730 0.000034793 -0.000076768 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 0.000079459 -0.000086803 0.000024447 2 C 0.000105127 -0.000202624 0.000062764 3 H -0.000112579 0.000048134 -0.000096167 4 H 0.000059317 0.000021449 0.000073657 5 H 0.000003637 0.000184603 0.000012209 6 H -0.000134961 0.000035241 -0.000076911 NSERCH= 14 ENERGY= -78.3448364 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000795 -0.0000868 0.0000244 2 C 6.0 0.0001051 -0.0002026 0.0000628 3 H 1.0 -0.0001126 0.0000481 -0.0000962 4 H 1.0 0.0000593 0.0000214 0.0000737 5 H 1.0 0.0000036 0.0001846 0.0000122 6 H 1.0 -0.0001350 0.0000352 -0.0000769 MAXIMUM GRADIENT = 0.0002026 RMS GRADIENT = 0.0000954 NSERCH: 14 E= -78.3448363993 GRAD. MAX= 0.0002026 R.M.S.= 0.0000954 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007360 PREDICTED ENERGY CHANGE WAS -0.0000003916 RATIO= 1.879 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006058 RADIUS OF STEP TAKEN= 0.00606 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 -0.0002582998 -0.0067464472 -0.0276632699 C 6.0 -1.3426724438 -0.3045219610 0.1255794241 H 1.0 -1.7681759414 -1.0903040557 0.7643625003 H 1.0 -2.1139719624 0.1632489004 -0.4847027445 H 1.0 0.5666347017 -0.0600450677 0.9123281079 H 1.0 0.2010235157 -1.1028843589 -0.2792610480 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835568 * 2.2196700 * 2.1692323 * 1.0989960 * 2 C 1.3835568 * 0.0000000 1.0984309 * 1.0891083 * 2.0794702 * 3 H 2.2196700 * 1.0984309 * 0.0000000 1.8030901 * 2.5562997 * 4 H 2.1692323 * 1.0891083 * 1.8030901 * 0.0000000 3.0310407 5 H 1.0989960 * 2.0794702 * 2.5562997 * 3.0310407 0.0000000 6 H 1.1425122 * 1.7844538 * 2.2286890 * 2.6466023 * 1.6251369 * 6 H 1 C 1.1425122 * 2 C 1.7844538 * 3 H 2.2286890 * 4 H 2.6466023 * 5 H 1.6251369 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 402.4 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 409.3 SECONDS, CPU UTILIZATION IS 98.32% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 402.4 ( 6.7 MIN) TOTAL WALL CLOCK TIME= 409.3 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 -78.3752137599 -78.3752137599 0.000731905 0.000702348 2 1 -78.3752156403 -0.0000018804 0.000121643 0.000098700 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 3 2 -78.3754165738 -0.0002009335 0.000611212 0.000588127 4 3 -78.3754174435 -0.0000008697 0.000064421 0.000076842 5 4 -78.3754174598 -0.0000000163 0.000041603 0.000029754 6 5 -78.3754174631 -0.0000000033 0.000014115 0.000015760 7 6 -78.3754174641 -0.0000000010 0.000002564 0.000001810 8 7 -78.3754174641 0.0000000000 0.000000992 0.000000930 9 8 -78.3754174641 -0.0000000000 0.000000125 0.000000090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.6 SECONDS ( 0.6 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RO-BHHLYP ENERGY IS -78.3754174641 AFTER 9 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -6.3611448920 TOTAL ELECTRON NUMBER = 15.9999867447 -------------------- SPIN SZ = 1.000 S-SQUARED = 2.000 -------------------- ...... END OF ROHF CALCULATION ...... STEP CPU TIME = 5.63 TOTAL CPU TIME = 408.1 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 415.1 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 = 2 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 = 0.673521 EV SYMMETRY OF STATE = A S-SQUARED = 1.4320 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.220880 8 -> 8 18 0.973880 9 -> 9 STATE # 2 ENERGY = 0.832101 EV SYMMETRY OF STATE = A S-SQUARED = 0.2483 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.135674 6 -> 8 7 0.140589 7 -> 8 8 0.572451 8 -> 8 9 0.776057 9 -> 8 18 -0.131463 9 -> 9 54 0.061757 9 -> 13 90 0.076052 9 -> 17 STATE # 3 ENERGY = 0.832130 EV SYMMETRY OF STATE = A S-SQUARED = 0.4044 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.115622 6 -> 8 7 -0.082985 7 -> 8 8 0.787422 8 -> 8 9 -0.565417 9 -> 8 18 -0.176277 9 -> 9 90 -0.055749 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754174641 0.000 (REFERENCE STATE) 1 A -78.3506660193 0.674 1.4320 2 A -78.3448383247 0.832 0.2483 3 A -78.3448372396 0.832 0.4044 SELECTING EXCITED STATE IROOT= 2 AT E= -78.3448383247 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 408.1 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 415.2 SECONDS, CPU UTILIZATION IS 98.29% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.20 TOTAL CPU TIME = 413.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 420.4 SECONDS, CPU UTILIZATION IS 98.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 413.3 ( 6.9 MIN) TOTAL WALL CLOCK TIME= 420.4 SECONDS, CPU UTILIZATION IS 98.31% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869539 WORDS. STEP CPU TIME = 5.37 TOTAL CPU TIME = 418.7 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 425.8 SECONDS, CPU UTILIZATION IS 98.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 418.8 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 425.9 SECONDS, CPU UTILIZATION IS 98.33% BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002582998 -0.0067464472 -0.0276632699 C 6.0 -1.3426724438 -0.3045219610 0.1255794241 H 1.0 -1.7681759414 -1.0903040557 0.7643625003 H 1.0 -2.1139719624 0.1632489004 -0.4847027445 H 1.0 0.5666347017 -0.0600450677 0.9123281079 H 1.0 0.2010235157 -1.1028843589 -0.2792610480 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835568 * 2.2196700 * 2.1692323 * 1.0989960 * 2 C 1.3835568 * 0.0000000 1.0984309 * 1.0891083 * 2.0794702 * 3 H 2.2196700 * 1.0984309 * 0.0000000 1.8030901 * 2.5562997 * 4 H 2.1692323 * 1.0891083 * 1.8030901 * 0.0000000 3.0310407 5 H 1.0989960 * 2.0794702 * 2.5562997 * 3.0310407 0.0000000 6 H 1.1425122 * 1.7844538 * 2.2286890 * 2.6466023 * 1.6251369 * 6 H 1 C 1.1425122 * 2 C 1.7844538 * 3 H 2.2286890 * 4 H 2.6466023 * 5 H 1.6251369 * 6 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 418.8 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 425.9 SECONDS, CPU UTILIZATION IS 98.33% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 262750 18 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 418.8 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 425.9 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 = 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 = 0.673521 EV SYMMETRY OF STATE = A S-SQUARED = 1.4320 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 8 0.220880 8 -> 8 18 0.973880 9 -> 9 STATE # 2 ENERGY = 0.832101 EV SYMMETRY OF STATE = A S-SQUARED = 0.2483 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 0.135674 6 -> 8 7 0.140589 7 -> 8 8 0.572451 8 -> 8 9 0.776057 9 -> 8 18 -0.131463 9 -> 9 54 0.061757 9 -> 13 90 0.076052 9 -> 17 STATE # 3 ENERGY = 0.832130 EV SYMMETRY OF STATE = A S-SQUARED = 0.4044 DRF COEF OCC(A) VIR(B) --- ---- ------ ------ 6 -0.115622 6 -> 8 7 -0.082985 7 -> 8 8 0.787422 8 -> 8 9 -0.565417 9 -> 8 18 -0.176277 9 -> 9 90 -0.055749 9 -> 17 ---------------------------- SUMMARY OF SPIN-FLIP RESULTS ---------------------------- STATE ENERGY EXCITATION S-SQUARED 0 NEGATIVE ROOT(S) FOUND. 0 A -78.3754174641 0.000 (REFERENCE STATE) 1 A -78.3506660193 0.674 1.4320 2 A -78.3448383247 0.832 0.2483 3 A -78.3448372396 0.832 0.4044 SELECTING EXCITED STATE IROOT= 3 AT E= -78.3448372396 AS THE STATE OF INTEREST. ..... DONE WITH SFDFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 418.9 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 426.0 SECONDS, CPU UTILIZATION IS 98.33% ..... DONE WITH SF-DFT EXCITED STATE RESPONSE AND DENSITY MATRIX ..... STEP CPU TIME = 5.19 TOTAL CPU TIME = 424.1 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 431.2 SECONDS, CPU UTILIZATION IS 98.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 424.1 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 431.2 SECONDS, CPU UTILIZATION IS 98.35% MEMORY FOR GRID POINT CONTRIBUTIONS TO THE SF-DFT GRADIENT= 2869539 WORDS. STEP CPU TIME = 5.36 TOTAL CPU TIME = 429.4 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 436.5 SECONDS, CPU UTILIZATION IS 98.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 429.5 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 436.6 SECONDS, CPU UTILIZATION IS 98.37% ENERGY GAP= 0.0000010850 GRADIENT FOR STATE IXROOT/IXSTAT= 2 2 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.014866773 0.020532614 -0.013495870 2 C 0.019921049 -0.002390682 -0.011757974 3 H 0.001300661 -0.022552692 -0.023085009 4 H -0.005012413 0.017178371 0.017288250 5 H 0.012842542 0.006756714 -0.011732091 6 H -0.014185066 -0.019524325 0.042782694 GRADIENT FOR STATE IXROOT/IXSTAT= 3 3 UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.018270287 0.059496760 -0.018896976 2 C 0.057690181 -0.022478066 0.011649432 3 H -0.011791203 0.014037546 0.019381761 4 H 0.001735970 -0.012603271 -0.015243999 5 H -0.015508910 -0.033779662 0.012779746 6 H -0.013855750 -0.004673307 -0.009669965 GRADIENT DIFFERENCE VECTOR (X) UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C -0.003403514 0.038964146 -0.005401106 2 C 0.037769132 -0.020087384 0.023407407 3 H -0.013091864 0.036590238 0.042466770 4 H 0.006748383 -0.029781642 -0.032532249 5 H -0.028351453 -0.040536376 0.024511837 6 H 0.000329316 0.014851018 -0.052452659 ESTIMATED Y E_X E_Y E_Z 1 C -0.247011233 0.512520116 -0.235962642 2 C 0.496810323 -0.137136649 -0.064590858 3 H -0.045515058 -0.165345402 -0.143877528 4 H -0.043345075 0.116574661 0.104007360 5 H 0.056154932 -0.099181126 -0.058508653 6 H -0.217093889 -0.227431600 0.398932320 ORTHO-NORMALIZED Y E_X E_Y E_Z 1 C -0.247013507 0.512524834 -0.235964814 2 C 0.496814897 -0.137137912 -0.064591452 3 H -0.045515477 -0.165346924 -0.143878852 4 H -0.043345474 0.116575734 0.104008317 5 H 0.056155449 -0.099182039 -0.058509192 6 H -0.217095888 -0.227433694 0.398935993 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 -0.016568530 0.040014687 -0.016196423 2 C 0.038805615 -0.012434374 -0.000054271 3 H -0.005245271 -0.004257573 -0.001851624 4 H -0.001638222 0.002287550 0.001022126 5 H -0.001333184 -0.013511474 0.000523828 6 H -0.014020408 -0.012098816 0.016556364 GRADIENT INSIDE BRANCHING PLANE E_X E_Y E_Z 1 C -0.000000060 0.000000684 -0.000000095 2 C 0.000000663 -0.000000353 0.000000411 3 H -0.000000230 0.000000643 0.000000746 4 H 0.000000119 -0.000000523 -0.000000571 5 H -0.000000498 -0.000000712 0.000000431 6 H 0.000000006 0.000000261 -0.000000921 GRADIENT INSIDE INTERSECTION SPACE UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000011706 0.000000632 0.000020373 2 C 0.000018193 -0.000028099 0.000007109 3 H 0.000002537 0.000003578 -0.000013183 4 H -0.000020929 -0.000015861 0.000015675 5 H 0.000020949 0.000036297 -0.000002590 6 H -0.000032457 0.000003453 -0.000027385 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 0.000011647 0.000001317 0.000020278 2 C 0.000018857 -0.000028452 0.000007520 3 H 0.000002307 0.000004220 -0.000012437 4 H -0.000020810 -0.000016384 0.000015104 5 H 0.000020451 0.000035585 -0.000002159 6 H -0.000032451 0.000003714 -0.000028306 NSERCH= 15 ENERGY= -78.3448372 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000116 0.0000013 0.0000203 2 C 6.0 0.0000189 -0.0000285 0.0000075 3 H 1.0 0.0000023 0.0000042 -0.0000124 4 H 1.0 -0.0000208 -0.0000164 0.0000151 5 H 1.0 0.0000205 0.0000356 -0.0000022 6 H 1.0 -0.0000325 0.0000037 -0.0000283 MAXIMUM GRADIENT = 0.0000356 RMS GRADIENT = 0.0000189 NSERCH: 15 E= -78.3448372396 GRAD. MAX= 0.0000356 R.M.S.= 0.0000189 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.0002582998 -0.0067464472 -0.0276632699 C 6.0 -1.3426724438 -0.3045219610 0.1255794241 H 1.0 -1.7681759414 -1.0903040557 0.7643625003 H 1.0 -2.1139719624 0.1632489004 -0.4847027445 H 1.0 0.5666347017 -0.0600450677 0.9123281079 H 1.0 0.2010235157 -1.1028843589 -0.2792610480 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.3835568 * 2.2196700 * 2.1692323 * 1.0989960 * 2 C 1.3835568 * 0.0000000 1.0984309 * 1.0891083 * 2.0794702 * 3 H 2.2196700 * 1.0984309 * 0.0000000 1.8030901 * 2.5562997 * 4 H 2.1692323 * 1.0891083 * 1.8030901 * 0.0000000 3.0310407 5 H 1.0989960 * 2.0794702 * 2.5562997 * 3.0310407 0.0000000 6 H 1.1425122 * 1.7844538 * 2.2286890 * 2.6466023 * 1.6251369 * 6 H 1 C 1.1425122 * 2 C 1.7844538 * 3 H 2.2286890 * 4 H 2.6466023 * 5 H 1.6251369 * 6 H 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 32.8813839025 ELECTRONIC ENERGY = -111.2568013666 TOTAL ENERGY = -78.3448372396 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -10.6099 -10.5788 -0.8769 -0.6621 -0.5036 A A A A A 1 C 1 S 0.994000 -0.012997 0.155237 0.103644 0.023399 2 C 1 S 0.040905 -0.000577 -0.298814 -0.202149 -0.057700 3 C 1 X -0.000433 0.000451 0.103448 -0.127433 0.261112 4 C 1 Y -0.000857 0.000076 0.086341 0.075853 -0.035361 5 C 1 Z 0.000488 -0.000064 -0.047082 -0.078819 0.139921 6 C 1 S -0.015694 0.002428 -0.244188 -0.237659 -0.020070 7 C 1 X 0.001642 -0.001608 0.012980 -0.036632 0.080931 8 C 1 Y 0.002624 0.000221 0.033424 0.042538 -0.017205 9 C 1 Z -0.001800 0.000003 -0.021630 -0.037453 0.056204 10 C 1 XX -0.006111 -0.000318 -0.006605 0.011904 -0.013259 11 C 1 YY -0.006440 -0.000034 -0.000242 -0.005916 0.005148 12 C 1 ZZ -0.006392 0.000050 0.006034 -0.005817 0.014265 13 C 1 XY 0.000026 -0.000091 -0.003813 0.005809 -0.001511 14 C 1 XZ 0.000060 0.000042 -0.003084 -0.010098 0.004077 15 C 1 YZ 0.000020 0.000034 -0.000963 -0.000918 -0.005280 16 C 2 S 0.012633 0.993765 0.148265 -0.130915 0.004494 17 C 2 S 0.000310 0.040822 -0.281667 0.255700 -0.012014 18 C 2 X -0.000240 0.000342 -0.108428 -0.188171 -0.184291 19 C 2 Y -0.000081 -0.000098 -0.009355 -0.019272 -0.269221 20 C 2 Z -0.000028 -0.000118 0.010625 -0.012287 0.244226 21 C 2 S 0.005032 -0.011695 -0.213495 0.294669 -0.017534 22 C 2 X 0.002580 -0.000484 -0.010316 -0.051623 -0.064802 23 C 2 Y 0.000184 -0.000064 0.005956 -0.014308 -0.116362 24 C 2 Z 0.000475 0.000334 0.000156 0.000603 0.105407 25 C 2 XX -0.000420 -0.006231 -0.013908 -0.005501 -0.009029 26 C 2 YY -0.000217 -0.006736 0.005973 0.003305 0.012988 27 C 2 ZZ -0.000178 -0.006733 0.008235 0.002860 0.005397 28 C 2 XY -0.000077 0.000096 -0.002449 -0.000178 0.006067 29 C 2 XZ 0.000135 -0.000010 0.000747 0.004299 -0.003402 30 C 2 YZ -0.000006 -0.000168 0.008669 -0.016905 -0.009437 31 H 3 S -0.000175 -0.000254 -0.073819 0.149806 0.244746 32 H 3 S -0.000262 0.002062 -0.010121 0.070557 0.196321 33 H 4 S -0.000072 -0.000227 -0.071299 0.167699 -0.077149 34 H 4 S 0.000601 0.002211 -0.016235 0.079719 -0.052423 35 H 5 S 0.000146 -0.000031 -0.092400 -0.149238 0.129564 36 H 5 S 0.003040 0.000344 -0.013315 -0.067517 0.106143 37 H 6 S 0.000207 0.000030 -0.111068 -0.111876 0.018603 38 H 6 S 0.002853 0.000797 -0.020390 -0.049899 0.022950 6 7 8 9 10 -0.4673 -0.4339 -0.1840 -0.0929 0.1565 A A A A A 1 C 1 S -0.023005 -0.002500 -0.093083 0.000175 0.092082 2 C 1 S 0.043818 0.016529 0.212774 0.008989 -0.075763 3 C 1 X 0.149869 -0.281452 0.137936 -0.033148 -0.163415 4 C 1 Y 0.244692 0.189680 0.366263 0.088294 0.190273 5 C 1 Z 0.241804 0.168036 -0.371448 0.070298 -0.010320 6 C 1 S 0.079987 -0.032405 0.341435 -0.059690 -1.803399 7 C 1 X 0.049875 -0.110943 0.115692 -0.017606 -0.288280 8 C 1 Y 0.098545 0.105716 0.284583 0.103441 0.735371 9 C 1 Z 0.107706 0.071572 -0.280763 0.064016 -0.201794 10 C 1 XX 0.002943 0.014613 -0.010610 0.004152 0.002540 11 C 1 YY -0.026336 -0.025102 -0.005319 -0.010551 0.009458 12 C 1 ZZ 0.021073 0.004111 -0.002159 0.005664 0.011556 13 C 1 XY -0.008980 0.012797 0.000552 0.021931 -0.008028 14 C 1 XZ 0.015917 -0.012327 -0.004855 0.023613 -0.000842 15 C 1 YZ -0.005884 -0.008681 -0.002233 -0.003125 0.002471 16 C 2 S 0.001021 -0.028139 0.022008 -0.004022 0.063076 17 C 2 S 0.001187 0.061417 -0.049398 0.005805 -0.124537 18 C 2 X -0.175052 0.285760 -0.061215 0.100645 0.057213 19 C 2 Y 0.194618 -0.010728 -0.062319 -0.398872 0.095865 20 C 2 Z -0.065514 0.205844 0.053938 -0.421686 -0.070554 21 C 2 S -0.007471 0.085925 -0.012529 0.057051 -0.624811 22 C 2 X -0.079855 0.138116 0.001249 0.109873 0.539843 23 C 2 Y 0.095813 -0.019515 -0.032033 -0.391662 0.236540 24 C 2 Z -0.038048 0.111102 0.036789 -0.406822 -0.139884 25 C 2 XX 0.002347 -0.003605 -0.005756 -0.003457 -0.010052 26 C 2 YY -0.001163 -0.000550 0.008330 0.000503 0.011014 27 C 2 ZZ 0.004048 -0.007154 0.003658 0.000338 0.002921 28 C 2 XY 0.000616 0.020707 0.018242 0.007175 0.003217 29 C 2 XZ 0.020130 -0.006765 -0.016815 0.002711 -0.000841 30 C 2 YZ -0.001112 0.000407 -0.007501 0.001137 0.003655 31 H 3 S -0.075524 0.055505 0.102886 0.011179 0.008357 32 H 3 S -0.059212 0.045283 0.153312 0.006794 0.918605 33 H 4 S 0.158380 -0.189616 -0.076326 -0.008265 -0.015625 34 H 4 S 0.129737 -0.164736 -0.094161 -0.018998 0.384712 35 H 5 S 0.217620 -0.002862 -0.083108 0.099524 0.003003 36 H 5 S 0.206238 0.005553 -0.086552 0.176924 0.928158 37 H 6 S -0.164178 -0.202304 -0.054009 -0.129086 0.063583 38 H 6 S -0.157198 -0.217518 -0.044646 -0.242913 1.394681 11 12 13 14 15 0.1955 0.2032 0.2474 0.3620 0.5560 A A A A A 1 C 1 S 0.077168 0.022432 -0.048271 -0.076624 0.012833 2 C 1 S -0.068302 -0.021203 0.046294 0.017803 0.155131 3 C 1 X -0.007454 -0.059470 -0.002203 -0.212179 -0.613484 4 C 1 Y 0.079804 -0.233939 -0.007144 0.039751 0.087125 5 C 1 Z -0.082046 -0.301585 0.092028 -0.102740 0.083340 6 C 1 S -1.286585 -0.464831 1.128693 2.605955 0.473489 7 C 1 X 0.135501 -0.132642 -0.057522 -2.346531 0.657589 8 C 1 Y 0.350070 -0.679933 -0.468523 -0.323152 -0.093614 9 C 1 Z -0.272712 -0.897822 0.724245 -0.047344 0.037235 10 C 1 XX 0.013043 0.010588 0.007687 -0.021025 0.075104 11 C 1 YY 0.001277 -0.007579 -0.004167 0.010338 -0.029230 12 C 1 ZZ 0.005672 0.003522 -0.005279 0.006251 -0.020282 13 C 1 XY -0.001628 0.000685 -0.015971 0.001942 0.017879 14 C 1 XZ 0.000797 0.011177 0.017551 0.003497 -0.020161 15 C 1 YZ 0.010331 -0.002564 0.004096 0.010843 -0.003366 16 C 2 S -0.122611 0.006294 0.015950 0.072559 0.027450 17 C 2 S 0.131716 0.011515 0.018645 -0.074412 0.229344 18 C 2 X -0.168074 0.058714 -0.101869 -0.217960 0.503479 19 C 2 Y 0.012651 0.098540 0.262037 -0.101305 0.098202 20 C 2 Z -0.033375 -0.053259 -0.264209 0.052446 0.035569 21 C 2 S 2.187783 -0.254382 -0.478632 -2.233925 -0.143823 22 C 2 X -0.381441 0.190400 -0.760023 -2.339105 -1.336099 23 C 2 Y 0.046562 0.408324 0.920952 -0.771028 -0.197853 24 C 2 Z -0.109470 0.034359 -1.073836 0.479547 0.020892 25 C 2 XX -0.013253 0.001027 0.005409 0.003365 0.084434 26 C 2 YY -0.004306 -0.012940 0.003618 -0.006435 -0.008303 27 C 2 ZZ -0.005033 0.015096 -0.001300 -0.005463 -0.017051 28 C 2 XY 0.001703 -0.002896 0.008192 0.014147 0.037104 29 C 2 XZ -0.004164 -0.016744 -0.002942 -0.016106 -0.009634 30 C 2 YZ 0.000339 -0.009278 0.001359 0.012881 0.016680 31 H 3 S -0.037450 0.037350 0.037065 -0.005928 -0.068418 32 H 3 S -1.021716 0.614157 1.522280 -0.914716 -0.242763 33 H 4 S -0.063307 -0.014449 -0.015530 -0.065454 -0.077219 34 H 4 S -1.507450 -0.062470 -1.659527 -0.240717 -0.201258 35 H 5 S 0.019664 0.084057 0.034157 0.059452 -0.092546 36 H 5 S 0.764439 1.486701 -0.840239 0.638734 -0.039094 37 H 6 S 0.011486 -0.099203 0.027904 0.103085 -0.170280 38 H 6 S 0.613044 -1.102907 -0.134170 -0.024983 0.352051 16 17 18 19 0.6264 0.6459 0.6806 0.7361 A A A A 1 C 1 S 0.003006 0.025580 -0.001386 0.025049 2 C 1 S -0.028006 -0.296217 0.093710 -0.207497 3 C 1 X -0.119448 -0.124362 -0.089979 0.604302 4 C 1 Y -0.503097 -0.709667 -0.217434 -0.146552 5 C 1 Z -0.396295 0.589759 -0.236888 -0.169747 6 C 1 S -0.037196 0.097492 -0.261628 0.633914 7 C 1 X 0.415314 -0.024693 0.225253 -0.755146 8 C 1 Y 0.912812 0.817200 0.557414 0.200702 9 C 1 Z 0.753069 -0.653768 0.476695 0.204121 10 C 1 XX -0.028186 -0.058809 -0.011144 0.091068 11 C 1 YY 0.084243 -0.014007 0.035469 -0.047836 12 C 1 ZZ -0.071737 -0.012878 -0.012935 -0.011813 13 C 1 XY 0.023630 -0.009750 -0.026828 0.042971 14 C 1 XZ -0.023050 0.015027 -0.043570 -0.010713 15 C 1 YZ 0.026354 0.009164 0.007925 0.003620 16 C 2 S 0.009518 0.007367 0.007793 -0.076913 17 C 2 S -0.081264 -0.124437 0.033522 -0.290062 18 C 2 X 0.050240 -0.016644 -0.159671 0.517132 19 C 2 Y -0.207491 -0.113796 0.694894 0.211202 20 C 2 Z -0.438547 0.179423 0.617481 0.061155 21 C 2 S 0.426590 0.290722 0.158661 0.663207 22 C 2 X 0.007103 -0.206058 0.397521 -1.210110 23 C 2 Y -0.075425 0.228377 -0.987779 -0.444744 24 C 2 Z 0.324565 -0.328527 -0.786937 -0.054916 25 C 2 XX 0.041291 0.018088 0.035403 -0.139887 26 C 2 YY -0.014534 -0.009347 0.002470 -0.028391 27 C 2 ZZ -0.028897 -0.020479 -0.008570 -0.005827 28 C 2 XY -0.040460 0.009817 0.007167 -0.047265 29 C 2 XZ 0.000292 -0.019467 0.022180 -0.008223 30 C 2 YZ 0.017545 0.010944 -0.008645 0.118499 31 H 3 S -0.141733 0.165141 0.009725 -0.527492 32 H 3 S -0.018466 0.068483 -0.025884 -0.237402 33 H 4 S 0.117751 -0.236573 0.129256 -0.446207 34 H 4 S -0.066789 -0.273009 0.054642 -0.342452 35 H 5 S -0.397995 0.134416 -0.151340 0.046677 36 H 5 S -0.128903 0.148101 0.119471 -0.010089 37 H 6 S 0.320075 0.089381 0.222493 -0.179508 38 H 6 S 0.079304 0.158022 -0.304463 0.282577 ------------------------------------------ PROPERTIES FOR THE BHHLYP DFT FUNCTIONAL USING THE RELAXED DENSITY OF EXCITED STATE 3 ------------------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -169.0032576127 TWO ELECTRON ENERGY = 57.7770364706 NUCLEAR REPULSION ENERGY = 32.8813839025 ------------------ TOTAL ENERGY = -78.3448372396 ELECTRON-ELECTRON POTENTIAL ENERGY = 57.7770364706 NUCLEUS-ELECTRON POTENTIAL ENERGY = -246.8721144820 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 32.8813839025 ------------------ TOTAL POTENTIAL ENERGY = -156.2136941089 TOTAL KINETIC ENERGY = 77.8688568693 VIRIAL RATIO (V/T) = 2.0061125897 --------------------------------------- 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 1.997205 0.000961 0.939105 0.503404 0.441537 2 0.001627 1.998166 0.792605 0.778569 0.872513 3 -0.000007 0.000387 0.045041 0.190614 0.490125 4 0.000019 0.000423 0.047073 0.245087 0.043900 5 0.000610 0.000011 0.070035 0.182250 0.144588 6 0.000547 0.000051 0.106141 0.100075 0.007337 6 7 8 9 2.000000 2.000000 1.000000 1.000000 1 0.749328 0.716216 0.911064 0.024675 2 0.408460 0.624503 0.017573 0.897552 3 0.041566 0.019767 0.034486 0.000189 4 0.198798 0.278407 0.015650 0.000493 5 0.386339 -0.000131 0.015728 0.027613 6 0.215509 0.361238 0.005499 0.049479 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 C -0.527874 -0.503713 2 C 0.562873 0.529763 3 H -0.024968 -0.025431 4 H -0.008699 -0.009206 5 H -0.026560 -0.024427 6 H 0.025229 0.033014 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99400 1.98054 2 C 1 S 0.69319 0.38197 3 C 1 X 0.70025 0.62904 4 C 1 Y 0.69676 0.64245 5 C 1 Z 0.56433 0.51263 6 C 1 S 0.71167 0.38710 7 C 1 X 0.20354 0.37987 8 C 1 Y 0.45807 0.55648 9 C 1 Z 0.35971 0.45675 10 C 1 XX 0.00593 0.17981 11 C 1 YY 0.00261 0.14889 12 C 1 ZZ 0.00346 0.15836 13 C 1 XY 0.00564 0.01214 14 C 1 XZ 0.00990 0.01791 15 C 1 YZ 0.00152 0.00250 16 C 2 S 1.99378 1.98082 17 C 2 S 0.70935 0.37997 18 C 2 X 0.75289 0.66954 19 C 2 Y 0.62702 0.57165 20 C 2 Z 0.57403 0.52376 21 C 2 S 0.62661 0.34529 22 C 2 X 0.24938 0.38324 23 C 2 Y 0.32876 0.42438 24 C 2 Z 0.40388 0.44826 25 C 2 XX 0.01278 0.18429 26 C 2 YY -0.00472 0.14283 27 C 2 ZZ -0.00798 0.13693 28 C 2 XY 0.01491 0.02902 29 C 2 XZ 0.01120 0.02043 30 C 2 YZ 0.00515 0.00777 31 H 3 S 0.51941 0.47897 32 H 3 S 0.30313 0.35986 33 H 4 S 0.52398 0.48223 34 H 4 S 0.29353 0.35044 35 H 5 S 0.48865 0.44690 36 H 5 S 0.30935 0.35057 37 H 6 S 0.50728 0.47911 38 H 6 S 0.34704 0.35730 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3617111 2 0.4380414 5.2913181 3 -0.0560464 0.3647965 0.5860513 4 -0.0378326 0.3572451 -0.0560569 0.5416563 5 0.3782713 -0.0553227 0.0027737 0.0020889 0.5196632 6 0.3264418 -0.0990245 -0.0189778 0.0104045 -0.0494806 6 6 0.6849566 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.410587 -0.410587 6.446439 -0.446439 2 C 6.297054 -0.297054 6.248186 -0.248186 3 H 0.822540 0.177460 0.838835 0.161165 4 H 0.817505 0.182495 0.832671 0.167329 5 H 0.797994 0.202006 0.797466 0.202534 6 H 0.854320 0.145680 0.836403 0.163597 ------------------------------- 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 1.384 1.478 1 5 1.099 0.911 1 6 1.143 0.890 2 3 1.098 0.914 2 4 1.089 0.927 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.647 3.275 0.373 2 C 3.779 3.360 0.419 3 H 0.914 0.904 0.010 4 H 0.922 0.918 0.005 5 H 0.923 0.913 0.010 6 H 0.909 0.905 0.005 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 C 6.0 -0.2422700 58.88540 59.12767 2 C 6.0 -0.0214481 58.97778 58.99923 3 H 1.0 -0.0105236 0.20165 0.21217 4 H 1.0 -0.0056395 0.20692 0.21256 5 H 1.0 -0.0177813 0.18463 0.20241 6 H 1.0 0.0196048 0.21172 0.19211 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -1.298008 -0.393808 0.141225 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.991571 -1.298767 0.792273 1.815959 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 429.5 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 436.6 SECONDS, CPU UTILIZATION IS 98.37% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3448372396 1.164669077E-05 1.316567882E-06 2.027840488E-05 1.885666649E-05-2.845191742E-05 7.520080838E-06 2.306927784E-06 4.220342313E-06-1.243666328E-05-2.081042680E-05 -1.638421021E-05 1.510391711E-05 2.045094808E-05 3.558517672E-05-2.159447168E-06 -3.245080632E-05 3.714040723E-06-2.830629238E-05 -9.915708850E-01-1.298767487E+00 7.922726180E-01 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 429.5 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 436.6 SECONDS, CPU UTILIZATION IS 98.37% 2869611 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 07:07:29 12-MAR-2022 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 428.534 + 0.957 = 429.492 ---------------------------------------- Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL ddikick.x: exited gracefully.