------------------------------------------------------------------------- .g8"""bgd db `7MMM. ,MMF'`7MM"""YMM .M"""bgd .M"""bgd .dP' `M ;MM: MMMb dPMM MM `7 ,MI "Y ,MI "Y dM' ` ,V^MML M YM ,M MM MM d `MMb. `MMb. MM ,M `MM M Mb M' MM MMmmMM `YMMNq. `YMMNq. MM. `7MMF' A MA M YM.P' MM MM Y , . `MM . `MM `Mb. MM A' VML M `YM' MM MM ,M Mb dM Mb dM `"bmmm!GO .YAN. .KEES!.JML. `' .JMML..JMMmmmmMMM P"Ybmmd" P"Ybmmd" ------------------------------------------------------------------------- GAMESS for Microsoft Windows http://www.msg.ameslab.gov/gamess GAMESS References: "General Atomic and Molecular Electronic Structure System" M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-1363(1993). "Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005. ========================================================================= Contents of rungms.gms file: GAMESSDIR=C:\Users\Public\gamess-64 AUXDATADIR=C:\Users\Public\gamess-64\auxdata RESTARTDIR=C:\Users\Public\gamess-64\restart SCRATCHDIR=C:\Users\Public\gamess-64\scratch ========================================================================= Job Properties Input Filename : TDDFT_H2CO.inp GAMESS Version : gamess.2023.R1.intel.exe Compute Processes Requested : 1 Nodes Required : 1 ========================================================================= ------------------------ GAMESS EXECUTION SCRIPT ------------------------ EXTBAS=/dev/null NUCBAS=/dev/null EXTCAB=C:\Users\Public\gamess-64\auxdata\AUXBAS\auxdef21 POSBAS=/dev/null DFTBPAR=C:\Users\Public\gamess-64\auxdata\DFTB ERICFMT=C:\Users\Public\gamess-64\auxdata\ericfmt.dat MCPPATH=C:\Users\Public\gamess-64\auxdata\MCP BASPATH=C:\Users\Public\gamess-64\auxdata\BASES QUANPOL=C:\Users\Public\gamess-64\auxdata\QUANPOL MAKEFP=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.efp GAMMA=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.gamma TRAJECT=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.trj RESTART=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.rst QMWAVE=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.qmw MDDIP=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.dip OPTHES1=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.hs1 OPTHES2=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.hs2 FCIDUMP=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.FCIDUMP XYZ=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.xyz IRCDATA=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F04 INPUT=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F05 PUNCH=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.dat AOINTS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F08 NAMDRST=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.namdrst MOINTS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F09 DICTNRY=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F10 DRTFILE=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F11 CIVECTR=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F12 CASINTS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F13 CIINTS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F14 WORK15=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F15 WORK16=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F16 CSFSAVE=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F17 FOCKDER=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F18 WORK19=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F19 DASORT=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F20 DIABDAT=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F21 DFTINTS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F21 DFTGRID=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F22 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OLI221=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F221 OLI222=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F222 OLI223=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F223 OLI224=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F224 OLI225=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F225 OLI226=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F226 OLI227=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F227 OLI228=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F228 OLI229=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F229 OLI230=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F230 OLI231=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F231 OLI232=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F232 OLI233=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F233 OLI234=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F234 OLI235=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F235 OLI236=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F236 OLI237=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F237 OLI238=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F238 OLI239=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F239 DCSUB=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F250 DCVEC=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F251 DCEIG=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F252 DCDM=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F253 DCDMO=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F254 DCQ=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F255 DCW=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F256 DCEDM=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F257 LHYPWRK=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F297 LHYPWK2=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F298 BONDDPF=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F299 VB2000PATH=C:\Users\Public\gamess-64\vb2000 GMSJOBNAME=TDDFT_H2CO R12INP=C:\Users\Public\gamess-64\restart\TDDFT_H2CO PT2BAS=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.F300 CIMFILE=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.cim CIMDMN=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.dmn CIMDCT=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.Fcdt CIMAOI=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.Fcao CIMMOI=C:\Users\Public\gamess-64\scratch\TDDFT_H2CO.Fcmo CASINO=C:\Users\Public\gamess-64\restart\TDDFT_H2CO.casino ========================================================================= Searching for restart files from a previous TDDFT_H2CO run. None found. ========================================================================= Microsoft MPI (MS-MPI) will be running GAMESS on 1 node(s). The binary will be kicked off by 'mpiexec' is gamess.2023.R1.intel.exe MS-MPI will run 1 compute process(es) and 1 data server(s). ******************************************************* * * * GAMESS VERSION = 30 JUN 2023 (R1) * * * * doi.org/10.1063/5.0005188 * * * *************** 64 BIT WINDOWS VERSION **************** GAMESS HAS BEEN MADE POSSIBLE WITH IMPORTANT CONTRIBUTIONS FROM THE FOLLOWING INDIVIDUALS (IN ALPHABETICAL ORDER): IVANA ADAMOVIC, CHRISTINE AIKENS, TOMOKO AKAMA, MELISA ALKAN, 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, KATHERINE FERRERAS, MICHAEL FILATOV, ALEX FINDLATER,GRAHAM FLETCHER, MARK FREITAG, CHRISTIAN FRIEDL, DAVID GARMER, IGOR S. GERASIMOV, KURT GLAESEMANN, MARK S. GORDON, JEFFREY R. 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, KONSTANTIN KOMAROV, PRAKASHAN KORAMBATH, JACEK KORCHOWIEC, SHIRO KOSEKI, KAROL KOWALSKI, JIMMY KROMANN, STANISLAW A. KUCHARSKI, HENRY KURTZ, SAROM SOK LEANG, SEUNGHOON LEE, HUI LI, SHUHUA LI, WEI LI, JESSE J. LUTZ, ALEKSANDR O. LYKHIN, ILIAS MAGOULAS, 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, CHINAMI TAKASHIMA, 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, KYUNGPOOK NATIONAL UNIVERSITY 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, JACKSON HAYES (WEBSITE ADMINISTRATOR), PENG XU EXECUTION OF GAMESS BEGUN 23:55:55 02-OCT-2024 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $contrl scftyp=rhf dfttyp=CAMB3LYP tddft=excite runtyp=energy $end INPUT CARD> $system timlim=10 mwords=7 $end INPUT CARD> $tddft nstate=1 mult=1 iroot=1 tammd=.false. $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $basis gbasis=N31 ngauss=6 NDFUNC=1 NPFUNC=1 $end INPUT CARD> $data INPUT CARD>formaldehyde INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>C 6.0 0.0000000000 0.0000000000 -0.0000139324 INPUT CARD>O 8.0 0.0000000000 0.0000000000 1.1823093117 INPUT CARD>H 1.0 .9281368282 .0000000000 -.5796409466 INPUT CARD> $END 7000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- formaldehyde THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 -0.0000263284 O 8.0 0.0000000000 0.0000000000 2.2342406318 H 1.0 -1.7539242844 0.0000000000 -1.0953625603 H 1.0 1.7539242844 0.0000000000 -1.0953625603 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 O 3 H 4 H 1 C 0.0000000 1.1823232 * 1.0942602 * 1.0942602 * 2 O 1.1823232 * 0.0000000 1.9914584 * 1.9914584 * 3 H 1.0942602 * 1.9914584 * 0.0000000 1.8562737 * 4 H 1.0942602 * 1.9914584 * 1.8562737 * 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 O 5 S 12 5484.6716600 0.001831074430 5 S 13 825.2349460 0.013950172200 5 S 14 188.0469580 0.068445078098 5 S 15 52.9645000 0.232714335992 5 S 16 16.8975704 0.470192897984 5 S 17 5.7996353 0.358520852987 6 L 18 15.5396162 -0.110777549525 0.070874268231 6 L 19 3.5999336 -0.148026262701 0.339752839147 6 L 20 1.0137618 1.130767015354 0.727158577316 7 L 21 0.2700058 1.000000000000 1.000000000000 8 D 22 0.8000000 1.000000000000 H 12 S 23 18.7311370 0.033494604338 12 S 24 2.8253944 0.234726953484 12 S 25 0.6401217 0.813757326146 13 S 26 0.1612778 1.000000000000 14 P 27 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 14 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 40 NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 31.8233301284 SELECTED MURRAY-HANDY-LAMING RADIAL GRID LEGACY BECKE'S FUZZY CELL METHOD SELECTED ORIGINAL BECKE'S PARTITION FUNCTION LEBEDEV GRID-BASED DFT OPTIONS ------------------------------ DFTTYP=CAMB3LYP 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 LC/CAM PARAMETERS ----------------- ALPHAC =.19000 BETAC =.46000 CAMMU = 0.330 CAMVWN = 0.19 CAMLYP = 0.81 FUNFL = T GRIMME'S EMPIRICAL DISPERSION CORRECTION= F $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=CAMB3LYP TDDFT =EXCITE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 7000000 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= 7000000 WORDS. TIMLIM= 10.00 MINUTES, OR 0.0 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 40 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ---------------------- TDDFT INPUT PARAMETERS ---------------------- NSTATE= 1 IROOT = 1 MULT = 1 MAXVEC= 50 NTRIAL= 5 CNVTOL= 1.00E-07 TDPRP = F TRNSD = F UNRLX = F ALTRN = F FED = F IFEDAT= 0 0 0 0 TAMMD = F TPA = F ALPHA = F BETA = F PFREQ = 0.00 0.00 NRAD= 48 NLEB= 110 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 20 A2 = 3 B1 = 10 B2 = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 148.81% ******************** 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 142.04% ------------- 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 15348 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A1 4=A1 5=B1 6=B2 7=A1 8=B1 9=B2 10=B1 11=A1 12=A1 13=A1 14=A1 15=A1 16=A1 17=A1 18=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 130.21% ---------------------- 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 LC EXCHANGE 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 90501 WORDS OF MEMORY. 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 = 1865 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5595 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12128 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13694 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC =13694 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =13694 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =13694 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 7598 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3512 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 90791 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 21. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 85.23% -------------------- 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 90501 WORDS OF MEMORY. 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 = 1866 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5596 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12130 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13697 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC =13697 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC =13697 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC =13697 II,JST,KST,LST = 13 1 1 1 NREC = 3 INTLOC = 7606 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3521 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 91050 7 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 75.60% -------------------------- R-CAMB3LYP SCF CALCULATION -------------------------- NUCLEAR ENERGY = 31.8233301284 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-06 COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT) HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT) MEMORY REQUIRED FOR RHF ITERS= 207932 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&VWN5 DFT THRESHOLD =.345E-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= 5484.6716600000 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -113.5051222990 -113.5051222990 0.289282900 0.590049965 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -113.8424954686 -0.3373731696 0.113817572 0.094451478 3 2 0 -113.8612753235 -0.0187798549 0.043389402 0.064521599 4 3 0 -113.8692246849 -0.0079493614 0.012213313 0.011060866 5 4 0 -113.8696559090 -0.0004312241 0.004778231 0.003616868 CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON. * * * INITIATING DIIS PROCEDURE * * * 6 5 0 -114.4425575589 -0.5729016499 0.097627251 0.085633184 7 6 0 -114.4515478154 -0.0089902565 0.025951251 0.019283733 8 7 0 -114.4515696291 -0.0000218137 0.015175239 0.017601485 9 8 0 -114.4523896726 -0.0008200435 0.003834187 0.004637438 10 9 0 -114.4524350789 -0.0000454063 0.000588773 0.000293609 11 10 0 -114.4524354899 -0.0000004110 0.000074552 0.000056134 DFT CODE IS SWITCHING BACK TO THE FINE GRID * * * INITIATING DIIS PROCEDURE * * * 12 11 0 -114.4508624676 0.0015730223 0.002087244 0.001464354 13 12 0 -114.4508684247 -0.0000059571 0.001088000 0.000570611 14 13 0 -114.4508682858 0.0000001389 0.000415522 0.000568660 15 14 0 -114.4508692005 -0.0000009147 0.000052244 0.000041215 16 15 0 -114.4508692059 -0.0000000054 0.000020156 0.000016452 17 16 0 -114.4508692064 -0.0000000005 0.000002189 0.000001552 18 17 0 -114.4508692064 -0.0000000000 0.000000675 0.000000448 19 18 0 -114.4508692064 -0.0000000000 0.000000184 0.000000058 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-CAMB3LYP ENERGY IS -114.4508692064 AFTER 19 ITERATIONS DFT EXCHANGE + CORRELATION ENERGY = -10.7376947860 TOTAL ELECTRON NUMBER = 16.0000395424 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -19.2386 -10.3561 -1.1519 -0.7106 -0.5724 A1 A1 A1 A1 B1 1 C 1 S 0.000034 0.992695 -0.121311 -0.162509 0.000000 2 C 1 S 0.000503 0.049193 0.232691 0.338671 0.000000 3 C 1 X 0.000000 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0.000000 0.000000 0.000000 -0.868665 10 C 1 XX 0.000000 0.000000 0.000000 0.000000 -0.257892 11 C 1 YY 0.000000 0.000000 0.000000 0.000000 -0.261028 12 C 1 ZZ 0.000000 0.000000 0.000000 0.000000 0.281639 13 C 1 XY 0.000000 0.802029 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.456052 0.000000 15 C 1 YZ -0.099120 0.000000 1.037677 0.000000 0.000000 16 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.008883 17 O 2 S 0.000000 0.000000 0.000000 0.000000 -0.793867 18 O 2 X 0.000000 0.000000 0.000000 0.015559 0.000000 19 O 2 Y -0.092973 0.000000 -0.061571 0.000000 0.000000 20 O 2 Z 0.000000 0.000000 0.000000 0.000000 0.148780 21 O 2 S 0.000000 0.000000 0.000000 0.000000 1.989472 22 O 2 X 0.000000 0.000000 0.000000 -0.566579 0.000000 23 O 2 Y 0.360275 0.000000 -0.383421 0.000000 0.000000 24 O 2 Z 0.000000 0.000000 0.000000 0.000000 -1.091016 25 O 2 XX 0.000000 0.000000 0.000000 0.000000 -0.306343 26 O 2 YY 0.000000 0.000000 0.000000 0.000000 -0.334523 27 O 2 ZZ 0.000000 0.000000 0.000000 0.000000 0.689263 28 O 2 XY 0.000000 -0.302705 0.000000 0.000000 0.000000 29 O 2 XZ 0.000000 0.000000 0.000000 0.798719 0.000000 30 O 2 YZ -0.567831 0.000000 0.928343 0.000000 0.000000 31 H 3 S 0.000000 0.000000 0.000000 0.092941 -0.065198 32 H 3 S 0.000000 0.000000 0.000000 0.729063 -0.365514 33 H 3 X 0.000000 0.000000 0.000000 0.217016 -0.604175 34 H 3 Y 0.664393 0.645335 0.327156 0.000000 0.000000 35 H 3 Z 0.000000 0.000000 0.000000 0.583712 0.246967 36 H 4 S 0.000000 0.000000 0.000000 -0.092941 -0.065198 37 H 4 S 0.000000 0.000000 0.000000 -0.729063 -0.365514 38 H 4 X 0.000000 0.000000 0.000000 0.217016 0.604175 39 H 4 Y 0.664393 -0.645335 0.327156 0.000000 0.000000 40 H 4 Z 0.000000 0.000000 0.000000 -0.583712 0.246967 36 37 38 39 40 3.0337 3.3810 3.6034 3.8049 4.3230 A1 A1 B1 A1 A1 1 C 1 S -0.041457 -0.122702 0.000000 0.023228 -0.462231 2 C 1 S -1.321821 1.180234 0.000000 -0.370979 2.687913 3 C 1 X 0.000000 0.000000 -0.736991 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 1 Z -1.222934 -0.260703 0.000000 0.093750 -0.136393 6 C 1 S -1.195075 1.513973 0.000000 -2.128494 0.422585 7 C 1 X 0.000000 0.000000 -0.188889 0.000000 0.000000 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Z -0.383402 0.091508 0.000000 -1.215062 -0.505444 10 C 1 XX 0.573349 0.643043 0.000000 -0.004183 -2.212817 11 C 1 YY 0.406315 -0.846233 0.000000 0.241207 -1.499330 12 C 1 ZZ -0.995646 -0.539717 0.000000 0.392362 -2.184717 13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 1 XZ 0.000000 0.000000 1.441444 0.000000 0.000000 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 2 S -0.048113 -0.013945 0.000000 -0.524459 -0.060830 17 O 2 S -0.248073 0.527216 0.000000 -0.252643 -0.079199 18 O 2 X 0.000000 0.000000 -0.114499 0.000000 0.000000 19 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 2 Z -0.486446 -0.163697 0.000000 0.329321 -0.239318 21 O 2 S 2.137980 -0.954645 0.000000 5.700416 1.313143 22 O 2 X 0.000000 0.000000 -0.194816 0.000000 0.000000 23 O 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 2 Z -1.407166 0.550714 0.000000 -1.183096 -0.734362 25 O 2 XX -0.639588 -0.094229 0.000000 -1.779178 -0.203681 26 O 2 YY -0.591121 0.172761 0.000000 -1.817792 -0.341920 27 O 2 ZZ 1.362762 -0.279998 0.000000 -1.580775 0.232369 28 O 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 2 XZ 0.000000 0.000000 0.541246 0.000000 0.000000 30 O 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 3 S 0.016736 -0.494076 -0.656528 0.108043 0.435616 32 H 3 S 0.109157 -0.418526 -0.222105 -0.006815 -0.260285 33 H 3 X 0.222681 -0.583665 -0.853475 -0.052130 0.357182 34 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 3 Z -0.243047 -0.650050 -0.330865 0.138181 0.277740 36 H 4 S 0.016736 -0.494076 0.656528 0.108043 0.435616 37 H 4 S 0.109157 -0.418526 0.222105 -0.006815 -0.260285 38 H 4 X -0.222681 0.583665 -0.853475 0.052130 -0.357182 39 H 4 Y 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 4 Z -0.243047 -0.650050 0.330865 0.138181 0.277740 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 9.67% --------------------------------------------------------------------- PROPERTIES FOR THE CAMB3LYP DFT FUNCTIONAL (RHF TYPE) DENSITY MATRIX --------------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -218.5000083261 TWO ELECTRON ENERGY = 72.2258089913 NUCLEAR REPULSION ENERGY = 31.8233301284 ------------------ TOTAL ENERGY = -114.4508692064 ELECTRON-ELECTRON POTENTIAL ENERGY = 72.2258089913 NUCLEUS-ELECTRON POTENTIAL ENERGY = -332.0957408074 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.8233301284 ------------------ TOTAL POTENTIAL ENERGY = -228.0466016877 TOTAL KINETIC ENERGY = 113.5957324813 VIRIAL RATIO (V/T) = 2.0075278948 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 -0.000803 2.000310 0.548956 1.110914 0.938260 2 2.000813 -0.001070 1.441390 0.298719 0.478470 3 -0.000005 0.000380 0.004827 0.295184 0.291635 4 -0.000005 0.000380 0.004827 0.295184 0.291635 6 7 8 2.000000 2.000000 2.000000 1 0.381398 0.739535 0.106662 2 1.494245 1.257933 1.361345 3 0.062178 0.001266 0.265997 4 0.062178 0.001266 0.265997 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99189 1.97351 2 C 1 S 0.73348 0.36713 3 C 1 X 0.76217 0.63448 4 C 1 Y 0.45544 0.40976 5 C 1 Z 0.75947 0.65966 6 C 1 S 0.48795 0.33560 7 C 1 X 0.23825 0.42388 8 C 1 Y 0.27048 0.31564 9 C 1 Z 0.09861 0.27442 10 C 1 XX -0.01169 0.15364 11 C 1 YY -0.02851 0.10156 12 C 1 ZZ 0.00957 0.20522 13 C 1 XY 0.00000 0.00000 14 C 1 XZ 0.04450 0.10868 15 C 1 YZ 0.01362 0.02465 16 O 2 S 1.99278 1.97651 17 O 2 S 0.91050 0.71027 18 O 2 X 1.16358 1.11805 19 O 2 Y 0.75029 0.69676 20 O 2 Z 0.96158 0.88880 21 O 2 S 0.98517 0.47782 22 O 2 X 0.66891 0.69927 23 O 2 Y 0.49498 0.52833 24 O 2 Z 0.40419 0.52036 25 O 2 XX -0.01428 0.16392 26 O 2 YY -0.00631 0.17019 27 O 2 ZZ 0.00046 0.19097 28 O 2 XY 0.00000 0.00000 29 O 2 XZ 0.00732 0.01706 30 O 2 YZ 0.01266 0.01623 31 H 3 S 0.54006 0.49809 32 H 3 S 0.37008 0.38880 33 H 3 X 0.00688 0.01859 34 H 3 Y 0.00127 0.00432 35 H 3 Z 0.00318 0.00903 36 H 4 S 0.54006 0.49809 37 H 4 S 0.37008 0.38880 38 H 4 X 0.00688 0.01859 39 H 4 Y 0.00127 0.00432 40 H 4 Z 0.00318 0.00903 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 4.5329867 2 0.5871741 7.8588587 3 0.3525356 -0.0570935 0.7233364 4 0.3525356 -0.0570935 -0.0973174 0.7233364 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.825232 0.174768 5.987810 0.012190 2 O 8.331846 -0.331846 8.174528 -0.174528 3 H 0.921461 0.078539 0.918831 0.081169 4 H 0.921461 0.078539 0.918831 0.081169 ------------------------------- 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 1.182 2.030 1 3 1.094 0.903 1 4 1.094 0.903 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.836 3.836 -0.000 2 O 2.096 2.096 -0.000 3 H 0.938 0.938 0.000 4 H 0.938 0.938 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 1.117217 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 -2.174803 2.174803 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 9.59% ----------------------------------------------------------------------- CAM-TDDFT CALCULATION FOR SCFTYP=RHF WITH CAM-PARAMETERS ALPHA = 0.19 BETA = 0.46 MU = 0.33 Y. TAWADA, T. TSUNEDA, S. YANAGISAWA, T. YANAI, K. HIRAO, J. CHEM. PHYS. 120 (2004) 8425-8433. T. YANAI, D. P. TEW, N. C. HANDY, CHEM. PHYS. LETT. 393 (2004) 51. CODED BY MAHITO CHIBA NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY, JAPAN ----------------------------------------------------------------------- AND BY KIET A. NGUYEN ----------------------------------------------------------------------- REGENERATING AO INTEGRAL LIST IN C1 SYMMETRY FOR TDDFT ITERATIONS... -------------------------------- 2 ELECTRON LC EXCHANGE 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 90501 WORDS OF MEMORY. 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 = 1865 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5595 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12128 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13694 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 7053 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 1348 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 1928 II,JST,KST,LST = 13 1 1 1 NREC = 6 INTLOC =14993 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC =14319 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 149842 10 INTEGRAL RECORDS WERE STORED ON DISK FILE 21. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 9.51% -------------------- 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 90501 WORDS OF MEMORY. 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 = 1866 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5596 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12130 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13697 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC = 7063 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC = 1359 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 2183 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 258 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC =14591 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 150408 11 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 9.45% -TDDFT RUNTIME PARAMETERS- TRIPLET = F NONEQ = T NSTATE = 1 IROOT = 1 NTRIAL = 5 MAXVEC = 50 ILENG = 200 MAXGRD = 19942 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= 5484.6716600000 OF TYPE -S- ON ATOM NUMBER 2 HAS RADIAL NORMALIZATION= 1.000000 MEM1 = 114025 MEM2 = 5669 MEMGRID= 226842 MEMPCM= 0 MEMEFP= 0 TOTAL MEMORY REQUIRED FOR TD-DFT ITERATIONS IS 346537 WORDS. INITIAL VECTORS / MXVEC 5 / 50 ITERATION # 1 CURRENT VECTORS 1 TO 5 ( 5 VECTORS) STATE NUMBER 1 ENERGY = 4.248443 EV MAX ERROR = 3.471E-03 / 1.000E-07 ITERATION # 2 CURRENT VECTORS 6 TO 7 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.177142 EV MAX ERROR = 4.618E-05 / 1.000E-07 ITERATION # 3 CURRENT VECTORS 8 TO 9 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.175541 EV MAX ERROR = 1.359E-06 / 1.000E-07 ITERATION # 4 CURRENT VECTORS 10 TO 11 ( 2 VECTORS) STATE NUMBER 1 ENERGY = 4.175510 EV MAX ERROR = 6.040E-09 / 1.000E-07 --------------------------------- R-TDDFT CALCULATION CONVERGED --------------------------------- NUMBER OF USED VECTORS / MAX = 11 / 50 NUMBER OF ITERATIONS / MAX = 4 / 100 NUMBER OF SINGLE EXCITATIONS = 256 NUMBER OF ATOMIC ORBITALS = 40 NUMBER OF ELECTRONS = 15.9981459 ------------------- SINGLET EXCITATIONS ------------------- STATE # 1 ENERGY = 4.175510 EV OSCILLATOR STRENGTH = 0.000000 LAMBDA DIAGNOSTIC = 0.513 (RYDBERG/CHARGE TRANSFER CHARACTER) SYMMETRY OF STATE = A2 EXCITATION DE-EXCITATION OCC VIR AMPLITUDE AMPLITUDE I A X(I->A) Y(A->I) --- --- -------- -------- 5 9 -0.045685 0.001368 8 9 0.999028 -0.037909 8 13 0.030988 -0.000890 SUMMARY OF TDDFT RESULTS STATE ENERGY EXCITATION TRANSITION DIPOLE, A.U. OSCILLATOR 0 -> HARTREE EV X Y Z STRENGTH 0 A1 -114.4508692064 0.000 1 A2 -114.2974220366 4.176 -0.0000 0.0000 0.0000 0.0000 SELECTING EXCITED STATE 1 E= -114.2974220366 AS THE STATE OF INTEREST. ..... DONE WITH TD-DFT EXCITATION ENERGIES ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 11.49% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 23:55:57 02-OCT-2024 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.234375 + 0.015625 = 0.250000 1: 0.015625 + 0.140625 = 0.156250 ---------------------------------------- Disk usage (in bytes) ======================================== ---------------------------------------- Local date and time ======================================== 2024/10/02 - 23:55:57.92