------------------------------------------------------------------------- .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 : VACUUM_H2O.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\VACUUM_H2O.efp GAMMA=C:\Users\Public\gamess-64\restart\VACUUM_H2O.gamma TRAJECT=C:\Users\Public\gamess-64\restart\VACUUM_H2O.trj RESTART=C:\Users\Public\gamess-64\restart\VACUUM_H2O.rst QMWAVE=C:\Users\Public\gamess-64\restart\VACUUM_H2O.qmw MDDIP=C:\Users\Public\gamess-64\restart\VACUUM_H2O.dip OPTHES1=C:\Users\Public\gamess-64\restart\VACUUM_H2O.hs1 OPTHES2=C:\Users\Public\gamess-64\restart\VACUUM_H2O.hs2 FCIDUMP=C:\Users\Public\gamess-64\restart\VACUUM_H2O.FCIDUMP XYZ=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.xyz IRCDATA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F04 INPUT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F05 PUNCH=C:\Users\Public\gamess-64\restart\VACUUM_H2O.dat AOINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F08 NAMDRST=C:\Users\Public\gamess-64\restart\VACUUM_H2O.namdrst MOINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F09 DICTNRY=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F10 DRTFILE=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F11 CIVECTR=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F12 CASINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F13 CIINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F14 WORK15=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F15 WORK16=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F16 CSFSAVE=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F17 FOCKDER=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F18 WORK19=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F19 DASORT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F20 DIABDAT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F21 DFTINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F21 DFTGRID=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F22 JKFILE=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F23 ORDINT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F24 EFPIND=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F25 PCMDATA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F26 PCMINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F27 SVPWRK1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F26 SVPWRK2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F27 COSCAV=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F26 COSDATA=C:\Users\Public\gamess-64\restart\VACUUM_H2O.cosmo COSPOT=C:\Users\Public\gamess-64\restart\VACUUM_H2O.pot MLTPL=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F28 MLTPLT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F29 DAFL30=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F30 SOINTX=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F31 SOINTY=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F32 SOINTZ=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F33 SORESC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F34 QOPWRF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.wrf GCILIST=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F37 HESSIAN=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F38 QMMMTEI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F39 SOCCDAT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F40 AABB41=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F41 BBAA42=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F42 BBBB43=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F43 REMD=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F44 UNV=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F45 UNPV=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F46 MCQD50=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F50 MCQD51=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F51 MCQD52=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F52 MCQD53=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F53 MCQD54=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F54 MCQD55=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F55 MCQD56=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F56 MCQD57=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F57 MCQD58=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F58 MCQD59=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F59 MCQD60=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F60 MCQD61=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F61 MCQD62=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F62 MCQD63=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F63 MCQD64=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F64 NMRINT1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F61 NMRINT2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F62 NMRINT3=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F63 NMRINT4=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F64 NMRINT5=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F65 NMRINT6=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F66 DCPHFH2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F67 DCPHF21=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F68 ELNUINT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F67 NUNUINT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F68 GVVPT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F69 NUMOCAS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F70 NUELCAS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F72 EPOVRLP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F73 RIVMAT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F51 RIT2A=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F52 RIT3A=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F53 RIT2B=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F54 RIT3B=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F55 KI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F47 BI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F48 PRMERI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F49 TRSERI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F50 PVP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F51 TPVPI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F52 TPVPJ=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F53 PPVPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F54 TPPVPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F55 TPPVPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F55 DEN2P1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F70 DEN2P2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F71 DEN2P3=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F72 DEN2P4=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F73 DEN2NM=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F74 DEN2OPT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F75 GMCREF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F70 GMCO2R=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F71 GMCROC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F72 GMCOOC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F73 GMCCC0=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F74 GMCHMA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F75 GMCEI1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F76 GMCEI2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F77 GMCEOB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F78 GMCEDT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F79 GMCERF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F80 GMCHCR=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F81 GMCGJK=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F82 GMCGAI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F83 GMCGEO=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F84 GMCTE1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F85 GMCTE2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F86 GMCHEF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F87 GMCMOL=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F88 GMCMOS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F89 GMCWGT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F90 GMCRM2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F91 GMCRM1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F92 GMCR00=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F93 GMCRP1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F94 GMCRP2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F95 GMCVEF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F96 GMCDIN=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F97 GMC2SZ=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F98 GMCCCS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F99 CCREST=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F70 CCDIIS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F71 CCINTS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F72 CCT1AMP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F73 CCT2AMP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F74 CCT3AMP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F75 CCVM=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F76 CCVE=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F77 CCQUADS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F78 QUADSVO=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F79 EOMSTAR=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F80 EOMVEC1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F81 EOMVEC2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F82 EOMHC1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F83 EOMHC2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F84 EOMHHHH=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F85 EOMPPPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F86 EOMRAMP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F87 EOMRTMP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F88 EOMDG12=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F89 MMPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F90 MMHPP=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F91 MMCIVEC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F92 MMCIVC1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F93 MMCIITR=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F94 EOMVL1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F95 EOMVL2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F96 EOMLVEC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F97 EOMHL1=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F98 EOMHL2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F99 CCVVVV=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F80 AMPROCC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F70 ITOPNCC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F71 FOCKMTX=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F72 LAMB23=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F73 VHHAA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F74 VHHBB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F75 VHHAB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F76 VMAA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F77 VMBB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F78 VMAB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F79 VMBA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F80 VHPRAA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F81 VHPRBB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F82 VHPRAB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F83 VHPLAA=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F84 VHPLBB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F85 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OLI204=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F204 OLI205=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F205 OLI206=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F206 OLI207=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F207 OLI208=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F208 OLI209=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F209 OLI210=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F210 OLI211=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F211 OLI212=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F212 OLI213=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F213 OLI214=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F214 OLI215=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F215 OLI216=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F216 OLI217=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F217 OLI218=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F218 OLI219=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F219 OLI220=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F220 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OLI238=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F238 OLI239=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F239 DCSUB=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F250 DCVEC=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F251 DCEIG=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F252 DCDM=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F253 DCDMO=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F254 DCQ=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F255 DCW=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F256 DCEDM=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F257 LHYPWRK=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F297 LHYPWK2=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F298 BONDDPF=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F299 VB2000PATH=C:\Users\Public\gamess-64\vb2000 GMSJOBNAME=VACUUM_H2O R12INP=C:\Users\Public\gamess-64\restart\VACUUM_H2O PT2BAS=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.F300 CIMFILE=C:\Users\Public\gamess-64\restart\VACUUM_H2O.cim CIMDMN=C:\Users\Public\gamess-64\restart\VACUUM_H2O.dmn CIMDCT=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.Fcdt CIMAOI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.Fcao CIMMOI=C:\Users\Public\gamess-64\scratch\VACUUM_H2O.Fcmo CASINO=C:\Users\Public\gamess-64\restart\VACUUM_H2O.casino ========================================================================= Searching for restart files from a previous VACUUM_H2O 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 01:13:15 02-SEP-2024 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN COORD=UNIQUE INPUT CARD> ICHARG=0 ISPHER=1 $END INPUT CARD> $BASIS GBASIS=CCD $END INPUT CARD> $DATA INPUT CARD>Water (H2O) INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>O 8.0 0.0000000000 0.0000000000 -0.0379028450 INPUT CARD>H 1.0 -0.7851705218 0.0000000000 0.4962402356 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=CCD IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Water (H2O) THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 -0.0716259912 H 1.0 1.4837571398 -0.0000000000 0.9377580694 H 1.0 -1.4837571398 0.0000000000 0.9377580694 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 H 3 H 1 O 0.0000000 0.9496323 * 0.9496323 * 2 H 0.9496323 * 0.0000000 1.5703410 * 3 H 0.9496323 * 1.5703410 * 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) O 1 S 1 11720.0000000 0.000709645947 1 S 2 1759.0000000 0.005467272292 1 S 3 400.8000000 0.027823118610 1 S 4 113.7000000 0.104747739711 1 S 5 37.0300000 0.282920846357 1 S 6 13.2700000 0.448495238698 1 S 7 5.0250000 0.270816885213 1 S 8 1.0130000 0.015450291607 2 S 9 11720.0000000 -0.000314443412 2 S 10 1759.0000000 -0.002482137681 2 S 11 400.8000000 -0.012316355382 2 S 12 113.7000000 -0.050538917344 2 S 13 37.0300000 -0.139384903316 2 S 14 13.2700000 -0.325077494818 2 S 15 5.0250000 -0.229848307588 2 S 16 1.0130000 1.095379346788 3 S 17 0.3023000 1.000000000000 4 P 18 17.7000000 0.062679166282 4 P 19 3.8540000 0.333536565879 4 P 20 1.0460000 0.741239641640 5 P 21 0.2753000 1.000000000000 6 D 22 1.1850000 1.000000000000 H 10 S 23 13.0100000 0.033498726390 10 S 24 1.9620000 0.234800801174 10 S 25 0.4446000 0.813682957883 11 S 26 0.1220000 1.000000000000 12 P 27 0.7270000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.2528918685 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE 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= 1000000 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= 1000000 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 25 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 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 24 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 11 A2 = 2 B1 = 7 B2 = 4 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T HSSTYP=GENERAL THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 Old integral subroutine is used ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =AO ******************** 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= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 7030 WORDS. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 25 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 1 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 24 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=A2 ...... 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 0.00% ---------------------- 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 90474 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2524 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4462 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13863 1 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 0.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.2528918685 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 95 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 35105 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.7754919742 -75.7754919742 0.130200740 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -76.0123487533 -0.2368567790 0.056988219 0.041956159 3 2 0 -76.0244872132 -0.0121384600 0.024160804 0.013586261 4 3 0 -76.0256430785 -0.0011558653 0.006099669 0.003859934 5 4 0 -76.0257081310 -0.0000650525 0.001471821 0.001501598 6 5 0 -76.0257169523 -0.0000088213 0.000610953 0.000283381 7 6 0 -76.0257177518 -0.0000007995 0.000112231 0.000055137 8 7 0 -76.0257177685 -0.0000000167 0.000026720 0.000011011 9 8 0 -76.0257177698 -0.0000000013 0.000007620 0.000003721 10 9 0 -76.0257177698 -0.0000000001 0.000001012 0.000000571 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0257177698 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5450 -1.3350 -0.7163 -0.5536 -0.4911 A1 A1 B1 A1 B2 1 O 1 S 1.000925 -0.009265 0.000000 0.001668 0.000000 2 O 1 S 0.001255 0.442214 0.000000 -0.142021 0.000000 3 O 1 S -0.002628 0.376267 0.000000 -0.331124 0.000000 4 O 1 X 0.000000 0.000000 0.487482 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.629924 6 O 1 Z 0.001708 0.074232 0.000000 0.555001 0.000000 7 O 1 X 0.000000 0.000000 0.207306 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.496767 9 O 1 Z -0.000449 -0.011688 0.000000 0.383758 0.000000 10 O 1 XX 0.000177 0.003013 0.000000 -0.004345 0.000000 11 O 1 YY -0.000149 -0.003388 0.000000 -0.012758 0.000000 12 O 1 ZZ -0.000028 0.000375 0.000000 0.017103 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.025839 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.017537 16 H 2 S -0.000305 0.193028 0.333770 0.194137 0.000000 17 H 2 S 0.000434 0.010322 0.083371 0.038586 0.000000 18 H 2 X 0.000619 -0.039183 -0.026264 -0.029949 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.030959 20 H 2 Z 0.000464 -0.017796 -0.031278 0.010384 0.000000 21 H 3 S -0.000305 0.193028 -0.333770 0.194137 0.000000 22 H 3 S 0.000434 0.010322 -0.083371 0.038586 0.000000 23 H 3 X -0.000619 0.039183 -0.026264 0.029949 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.030959 25 H 3 Z 0.000464 -0.017796 0.031278 0.010384 0.000000 6 7 8 9 10 0.1880 0.2564 0.8215 0.8279 1.1603 A1 B1 B1 A1 A1 1 O 1 S -0.052627 0.000000 0.000000 -0.049325 -0.013226 2 O 1 S 0.076106 0.000000 0.000000 -0.229815 0.063959 3 O 1 S 1.026033 0.000000 0.000000 0.209093 0.799655 4 O 1 X 0.000000 -0.277322 -0.288758 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.179547 0.000000 0.000000 -0.271624 -0.790535 7 O 1 X 0.000000 -0.679539 -0.463398 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.316410 0.000000 0.000000 -0.063169 1.256244 10 O 1 XX 0.006800 0.000000 0.000000 0.101668 0.002894 11 O 1 YY -0.012150 0.000000 0.000000 -0.088242 -0.010166 12 O 1 ZZ 0.005350 0.000000 0.000000 -0.013426 0.007271 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.022063 0.112786 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.065731 0.019693 0.941398 0.825053 -0.483744 17 H 2 S -0.837723 1.426908 -0.650622 -0.532830 -0.147508 18 H 2 X 0.019270 -0.022588 0.079246 0.282903 0.131308 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z 0.016108 -0.017850 0.174515 0.024948 0.227079 21 H 3 S -0.065731 -0.019693 -0.941398 0.825053 -0.483744 22 H 3 S -0.837723 -1.426908 0.650622 -0.532830 -0.147508 23 H 3 X -0.019270 -0.022588 0.079246 -0.282903 -0.131308 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z 0.016108 0.017850 -0.174515 0.024948 0.227079 11 12 13 14 15 1.2023 1.2458 1.4569 1.5013 1.7138 B2 B1 A2 A1 B2 1 O 1 S 0.000000 0.000000 0.000000 -0.274269 0.000000 2 O 1 S 0.000000 0.000000 0.000000 -0.683056 0.000000 3 O 1 S 0.000000 0.000000 0.000000 0.905417 0.000000 4 O 1 X 0.000000 -0.705141 0.000000 0.000000 0.000000 5 O 1 Y -0.968228 0.000000 0.000000 0.000000 -0.036089 6 O 1 Z 0.000000 0.000000 0.000000 0.153599 0.000000 7 O 1 X 0.000000 1.800698 0.000000 0.000000 0.000000 8 O 1 Y 1.032353 0.000000 0.000000 0.000000 -0.633838 9 O 1 Z 0.000000 0.000000 0.000000 -0.620757 0.000000 10 O 1 XX 0.000000 0.000000 0.000000 -0.054773 0.000000 11 O 1 YY 0.000000 0.000000 0.000000 -0.058052 0.000000 12 O 1 ZZ 0.000000 0.000000 0.000000 0.112825 0.000000 13 O 1 XY 0.000000 0.000000 0.127600 0.000000 0.000000 14 O 1 XZ 0.000000 0.040948 0.000000 0.000000 0.000000 15 O 1 YZ -0.004099 0.000000 0.000000 0.000000 0.159809 16 H 2 S 0.000000 -0.418347 0.000000 0.210362 0.000000 17 H 2 S 0.000000 -0.813341 0.000000 -0.264697 0.000000 18 H 2 X 0.000000 0.336549 0.000000 -0.223891 0.000000 19 H 2 Y -0.001339 0.000000 0.681380 0.000000 0.778612 20 H 2 Z 0.000000 0.142276 0.000000 0.592285 0.000000 21 H 3 S 0.000000 0.418347 0.000000 0.210362 0.000000 22 H 3 S 0.000000 0.813341 0.000000 -0.264697 0.000000 23 H 3 X 0.000000 0.336549 0.000000 0.223891 0.000000 24 H 3 Y -0.001339 0.000000 -0.681380 0.000000 0.778612 25 H 3 Z 0.000000 -0.142276 0.000000 0.592285 0.000000 16 17 18 19 20 1.8828 1.9035 2.4967 2.4980 3.2528 A1 B1 B1 A1 B2 1 O 1 S -0.695833 0.000000 0.000000 0.293437 0.000000 2 O 1 S -1.529738 0.000000 0.000000 0.759723 0.000000 3 O 1 S 2.931179 0.000000 0.000000 0.805222 0.000000 4 O 1 X 0.000000 -0.101148 0.876113 0.000000 0.000000 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 -0.007358 6 O 1 Z 0.101397 0.000000 0.000000 0.627440 0.000000 7 O 1 X 0.000000 1.048040 0.252142 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.302693 9 O 1 Z 0.953003 0.000000 0.000000 0.198295 0.000000 10 O 1 XX -0.023742 0.000000 0.000000 -0.153617 0.000000 11 O 1 YY 0.151653 0.000000 0.000000 0.225471 0.000000 12 O 1 ZZ -0.127911 0.000000 0.000000 -0.071854 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.025794 -0.152240 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 1.036423 16 H 2 S -0.802812 -0.466657 -0.350961 -0.503420 0.000000 17 H 2 S -0.379588 -0.116999 -0.327418 -0.157448 0.000000 18 H 2 X 0.408896 -0.455996 0.708350 0.803421 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 -0.385953 20 H 2 Z -0.142265 0.674224 0.586162 0.463044 0.000000 21 H 3 S -0.802812 0.466657 0.350961 -0.503420 0.000000 22 H 3 S -0.379588 0.116999 0.327418 -0.157448 0.000000 23 H 3 X -0.408896 -0.455996 0.708350 -0.803421 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 -0.385953 25 H 3 Z -0.142265 -0.674224 -0.586162 0.463044 0.000000 21 22 23 24 3.3741 3.4658 3.9485 4.1099 A2 A1 A1 B1 1 O 1 S 0.000000 -0.085498 -0.103254 0.000000 2 O 1 S 0.000000 -0.141537 -0.096795 0.000000 3 O 1 S 0.000000 0.813131 2.189557 0.000000 4 O 1 X 0.000000 0.000000 0.000000 0.489471 5 O 1 Y 0.000000 0.000000 0.000000 0.000000 6 O 1 Z 0.000000 0.082504 0.394449 0.000000 7 O 1 X 0.000000 0.000000 0.000000 1.203242 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.617234 0.765315 0.000000 10 O 1 XX 0.000000 -0.485669 1.110253 0.000000 11 O 1 YY 0.000000 -0.586457 -0.975048 0.000000 12 O 1 ZZ 0.000000 1.072126 -0.135205 0.000000 13 O 1 XY 1.076478 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 1.309043 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.431880 -1.208826 -1.114615 17 H 2 S 0.000000 -0.070788 -0.185329 -0.288175 18 H 2 X 0.000000 0.429052 0.626164 0.633079 19 H 2 Y -0.384974 0.000000 0.000000 0.000000 20 H 2 Z 0.000000 -0.277359 0.515446 0.424644 21 H 3 S 0.000000 -0.431880 -1.208826 1.114615 22 H 3 S 0.000000 -0.070788 -0.185329 0.288175 23 H 3 X 0.000000 -0.429052 -0.626164 0.633079 24 H 3 Y 0.384974 0.000000 0.000000 0.000000 25 H 3 Z 0.000000 -0.277359 0.515446 -0.424644 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.2752314972 TWO ELECTRON ENERGY = 37.9966218588 NUCLEAR REPULSION ENERGY = 9.2528918685 ------------------ TOTAL ENERGY = -76.0257177698 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9966218588 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2832557651 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.2528918685 ------------------ TOTAL POTENTIAL ENERGY = -152.0337420378 TOTAL KINETIC ENERGY = 76.0080242680 VIRIAL RATIO (V/T) = 2.0002327847 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.2819919484 BARE H ENERGY= -123.2752314972 ELECTRONIC ENERGY = -85.2786117228 KINETIC ENERGY= 76.0080242680 N-N REPULSION= 9.2528918685 TOTAL ENERGY= -76.0257198543 SIGMA PART(1+2)= -77.6894230045 (K,V1,2)= 71.4614906663 -180.5405125207 31.3895988499 PI PART(1+2)= -7.5891887183 (K,V1,2)= 4.5465336017 -18.7427432445 6.6070209245 SIGMA SKELETON, ERROR= -68.4365311360 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000295 1.478936 1.136684 1.741900 1.955617 2 -0.000148 0.260532 0.431658 0.129050 0.022192 3 -0.000148 0.260532 0.431658 0.129050 0.022192 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 2.00181 1.90024 2 O 1 S 0.82530 0.58627 3 O 1 S 0.81115 0.49240 4 O 1 X 0.77100 0.69660 5 O 1 Y 1.12298 1.07880 6 O 1 Z 0.94484 0.89770 7 O 1 X 0.35731 0.52196 8 O 1 Y 0.83163 0.79087 9 O 1 Z 0.63607 0.70303 10 O 1 XX 0.00095 0.18665 11 O 1 YY 0.00101 0.17092 12 O 1 ZZ 0.00000 0.17431 13 O 1 XY 0.00838 0.00000 14 O 1 XZ 0.00101 0.01713 15 O 1 YZ 0.00000 0.00022 16 H 2 S 0.68921 0.54988 17 H 2 S 0.06643 0.15960 18 H 2 X 0.04053 0.06117 19 H 2 Y 0.02219 0.06506 20 H 2 Z 0.02492 0.05575 21 H 3 S 0.68921 0.54988 22 H 3 S 0.06643 0.15960 23 H 3 X 0.04053 0.06117 24 H 3 Y 0.02219 0.06506 25 H 3 Z 0.02492 0.05575 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.5684227 2 0.3725048 0.5029720 3 0.3725048 -0.0321929 0.5029720 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.313432 -0.313432 8.217092 -0.217092 2 H 0.843284 0.156716 0.891454 0.108546 3 H 0.843284 0.156716 0.891454 0.108546 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 O 3.64 4.66 0.01 0.00 0.00 0.00 0.00 8.31 2 H 0.76 0.09 0.00 0.00 0.00 0.00 0.00 0.84 3 H 0.76 0.09 0.00 0.00 0.00 0.00 0.00 0.84 ------------------------------- 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 0.950 1.019 1 3 0.950 1.019 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 2.038 2.038 -0.000 2 H 1.029 1.029 0.000 3 H 1.029 1.029 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.000000 -0.000000 0.041339 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000000 1.937119 1.937119 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP FOR AO-DRIVEN CPHF -------------------- 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 90474 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 9260 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11894 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC =14964 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 25620 2 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 0.00% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 0.00% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 13094 WORDS REQUIRED, 999999 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 1452 STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 12.02% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 12.02% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 95 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES -FA- WILL USE 2506 WORDS, -TA- WILL USE 8360 WORDS, -FCK- WILL USE 39308 WORDS, -WXY- AND -YA- WILL USE 39475 WORDS, THERE ARE 999999 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=5.00E-05 ITER RESPONSE ERROR IMPROVED 1 2.88372E-01 6 2 1.13327E-01 6 3 2.42747E-02 6 4 5.52926E-03 6 5 9.11770E-04 6 6 1.52717E-04 6 7 2.79914E-05 3 THE CPHF HAS CONVERGED AFTER 7 ITERATIONS. IT REQUIRED 39 FOCK-LIKE BUILDS TO FIND THE 6 SYMMETRY UNIQUE RESPONSES. TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.49% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.000000000 0.000000000 0.011047880 2 H 0.012482631 -0.000000000 -0.005523940 3 H -0.012482631 0.000000000 -0.005523940 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O H X Y Z X Y Z 1 O X 0.833989-0.000000 0.000000-0.416994 0.000000-0.287400 Y-0.000000-0.010945 0.000000 0.000000 0.005471 0.000000 Z 0.000000 0.000000 0.475602-0.223170 0.000000-0.237801 2 H X-0.416994 0.000000-0.223170 0.439200-0.000000 0.255285 Y 0.000000 0.005471 0.000000-0.000000 0.001470-0.000000 Z-0.287400 0.000000-0.237801 0.255285-0.000000 0.220864 3 H X-0.416994 0.000000 0.223170-0.022206 0.000000 0.032115 Y 0.000000 0.005471 0.000000 0.000000-0.006941 0.000000 Z 0.287400 0.000000-0.237801-0.032115 0.000000 0.016937 3 H X Y Z 3 H X 0.439200 0.000000-0.255285 Y 0.000000 0.001470 0.000000 Z-0.255285 0.000000 0.220864 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z O D/DX -2.722311279 0.000000000 0.000000000 D/DY 0.000000000 -3.626576996 0.000000000 D/DZ 0.000000000 0.000000000 -2.181564670 H D/DX 1.361136916 0.000000000 -0.190116571 D/DY 0.000000000 1.813313131 0.000000000 D/DZ -0.307604249 0.000000000 1.090820564 H D/DX 1.361136916 0.000000000 0.190116571 D/DY 0.000000000 1.813313131 0.000000000 D/DZ 0.307604249 0.000000000 1.090820564 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 1.00782 3 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 3*A1 1*A2 3*B1 2*B2 EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 2*A1 0*A2 0*B1 0*B2 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 401.88 0.00 0.01 0.03 327.92 SYMMETRY: B2 B1 A1 B2 B1 REDUCED MASS: 1.12594 6.00360 6.00353 6.00213 1.04060 IR INTENSITY: 7.34742 0.00000 0.00000 0.00000 2.18324 1 O X -0.00000000 0.23563348 -0.00000447 0.00000002 -0.04584205 Y -0.08366303 -0.00000002 -0.00000000 0.23562765 0.00000000 Z 0.00000000 0.00000447 0.23563319 0.00000000 0.00000000 2 H X -0.00000000 0.23563051 -0.00000427 0.00000002 0.36378896 Y 0.66375772 -0.00000002 0.00000000 0.23567684 -0.00000000 Z -0.00000000 0.00000895 0.23563285 0.00000000 -0.58915139 3 H X -0.00000000 0.23563051 -0.00000468 0.00000002 0.36378896 Y 0.66375772 -0.00000002 -0.00000000 0.23567684 0.00000000 Z 0.00000000 0.00000000 0.23563285 0.00000000 0.58915139 TRANS. SAYVETZ X -0.00000000 4.24388501 -0.00008057 0.00000028 0.00003181 Y -0.00027933 -0.00000028 -0.00000000 4.24388500 0.00000000 Z 0.00000000 0.00008057 4.24388501 0.00000000 0.00000000 TOTAL 0.00027933 4.24388501 4.24388501 4.24388500 0.00003181 ROT. SAYVETZ X -1.35048976 0.00000000 0.00000000 -0.00008889 0.00000000 Y 0.00000000 -0.00001876 0.00000000 -0.00000000 2.50214442 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 TOTAL 1.35048976 0.00001876 0.00000000 0.00008889 2.50214442 6 7 8 9 FREQUENCY: 469.61 1688.57 4033.28 4189.33 SYMMETRY: A2 A1 A1 B1 REDUCED MASS: 1.00782 1.08634 1.04178 1.08762 IR INTENSITY: 0.00000 2.25904 0.47153 2.14448 1 O X 0.00000000 0.00000000 -0.00000000 -0.06996611 Y 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.06944327 -0.04663177 -0.00000000 2 H X 0.00000000 -0.39266418 0.58475013 0.55520603 Y -0.70435636 0.00000000 -0.00000000 -0.00000000 Z 0.00000000 0.55105852 0.37003992 0.38602917 3 H X 0.00000000 0.39266418 -0.58475013 0.55520603 Y 0.70435636 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.55105852 0.37003992 -0.38602917 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000063 Y 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000229 0.00000005 -0.00000000 TOTAL 0.00000000 0.00000229 0.00000005 0.00000063 ROT. SAYVETZ X -0.00000000 -0.00000000 -0.00000000 -0.00000000 Y -0.00000000 -0.00000000 0.00000000 -0.02490816 Z -2.10654326 -0.00000000 -0.00000000 -0.00000000 TOTAL 2.10654326 0.00000000 0.00000000 0.02490816 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 401.880 B2 1.125938 7.347415 2 0.003 B1 6.003604 0.000000 3 0.006 A1 6.003530 0.000000 4 0.027 B2 6.002130 0.000000 5 327.921 B1 1.040599 2.183244 6 469.606 A2 1.007825 0.000000 7 1688.567 A1 1.086338 2.259042 8 4033.275 A1 1.041776 0.471534 9 4189.330 B1 1.087619 2.144479 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. V= 4.06261E-26 M**3. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 1.82382 4.43752 6.26135 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 988.63138 406.32750 287.97130 7 - 9 VIBRATIONAL MODES ARE USED IN THERMOCHEMISTRY. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.022579 HARTREE/MOLECULE 4955.586196 CM**-1/MOLECULE 14.168746 KCAL/MOL 59.282034 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.00431E+06 14.915558 ROT. 4.02909E+01 3.696126 VIB. 1.00029E+00 0.000289 TOT. 1.21081E+08 18.611973 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -36.975 12.472 20.786 144.800 ROT. 3.718 3.718 -9.162 12.472 12.472 43.203 VIB. 59.288 59.288 59.281 0.160 0.160 0.022 TOTAL 66.725 69.204 13.144 25.103 33.417 188.025 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 5.843 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -8.837 2.981 4.968 34.608 ROT. 0.889 0.889 -2.190 2.981 2.981 10.326 VIB. 14.170 14.170 14.169 0.038 0.038 0.005 TOTAL 15.948 16.540 3.142 6.000 7.987 44.939 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 1.396 CAL/MOL ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 11.41% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 01:13:15 02-SEP-2024 DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.015625 + 0.015625 = 0.031250 1: 0.000000 + 0.015625 = 0.015625 ---------------------------------------- Disk usage (in bytes) ========================================