------------------------------------------------------------------------- .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 ========================================================================= Contents of parameters.gms file: GAMESSDIR=C:\gamess.64 AUXDATADIR=C:\gamess.64\auxdata RESTARTDIR=C:\gamess.64\scr SCRATCHDIR=C:\gamess.64\tmp ========================================================================= Job Properties Input Filename : CH3-F-Clircf.inp GAMESS Version : gamess.13.exe Compute Processes Requested : 1 Compute Processes Per Node : 0 (0 = running locally) Nodes Required : 1 ========================================================================= ------------------------ GAMESS EXECUTION SCRIPT ------------------------ This job is running on host Phenomonon under operating system Microsoft Windows [Version 6.1.7601] at Sun 07/21/2013 - 18:30:04.36 Available scratch disk at beginning of the job is 409,961,431,040 bytes ERICFMT=C:\gamess.64\auxdata\ericfmt.dat MCPPATH=C:\gamess.64\auxdata\MCP EXTBAS=/dev/null NUCBAS=/dev/null MAKEFP=C:\gamess.64\scr\CH3-F-Clircf.efp GAMMA=C:\gamess.64\scr\CH3-F-Clircf.gamma TRAJECT=C:\gamess.64\scr\CH3-F-Clircf.trj RESTART=C:\gamess.64\scr\CH3-F-Clircf.rst INPUT=C:\gamess.64\tmp\CH3-F-Clircf.F05 PUNCH=C:\gamess.64\scr\CH3-F-Clircf.dat AOINTS=C:\gamess.64\tmp\CH3-F-Clircf.F08 MOINTS=C:\gamess.64\tmp\CH3-F-Clircf.F09 DICTNRY=C:\gamess.64\tmp\CH3-F-Clircf.F10 DRTFILE=C:\gamess.64\tmp\CH3-F-Clircf.F11 CIVECTR=C:\gamess.64\tmp\CH3-F-Clircf.F12 CASINTS=C:\gamess.64\tmp\CH3-F-Clircf.F13 CIINTS=C:\gamess.64\tmp\CH3-F-Clircf.F14 WORK15=C:\gamess.64\tmp\CH3-F-Clircf.F15 WORK16=C:\gamess.64\tmp\CH3-F-Clircf.F16 CSFSAVE=C:\gamess.64\tmp\CH3-F-Clircf.F17 FOCKDER=C:\gamess.64\tmp\CH3-F-Clircf.F18 WORK19=C:\gamess.64\tmp\CH3-F-Clircf.F19 DASORT=C:\gamess.64\tmp\CH3-F-Clircf.F20 DIABDAT=C:\gamess.64\tmp\CH3-F-Clircf.F21 DFTINTS=C:\gamess.64\tmp\CH3-F-Clircf.F21 DFTGRID=C:\gamess.64\tmp\CH3-F-Clircf.F22 JKFILE=C:\gamess.64\tmp\CH3-F-Clircf.F23 ORDINT=C:\gamess.64\tmp\CH3-F-Clircf.F24 EFPIND=C:\gamess.64\tmp\CH3-F-Clircf.F25 PCMDATA=C:\gamess.64\tmp\CH3-F-Clircf.F26 PCMINTS=C:\gamess.64\tmp\CH3-F-Clircf.F27 SVPWRK1=C:\gamess.64\tmp\CH3-F-Clircf.F26 SVPWRK2=C:\gamess.64\tmp\CH3-F-Clircf.F27 COSCAV=C:\gamess.64\tmp\CH3-F-Clircf.F26 COSDATA=C:\gamess.64\scr\CH3-F-Clircf.cosmo COSPOT=C:\gamess.64\scr\CH3-F-Clircf.pot MLTPL=C:\gamess.64\tmp\CH3-F-Clircf.F28 MLTPLT=C:\gamess.64\tmp\CH3-F-Clircf.F29 DAFL30=C:\gamess.64\tmp\CH3-F-Clircf.F30 SOINTX=C:\gamess.64\tmp\CH3-F-Clircf.F31 SOINTY=C:\gamess.64\tmp\CH3-F-Clircf.F32 SOINTZ=C:\gamess.64\tmp\CH3-F-Clircf.F33 SORESC=C:\gamess.64\tmp\CH3-F-Clircf.F34 GCILIST=C:\gamess.64\tmp\CH3-F-Clircf.F37 HESSIAN=C:\gamess.64\tmp\CH3-F-Clircf.F38 QMMMTEI=C:\gamess.64\tmp\CH3-F-Clircf.F39 SOCCDAT=C:\gamess.64\tmp\CH3-F-Clircf.F40 AABB41=C:\gamess.64\tmp\CH3-F-Clircf.F41 BBAA42=C:\gamess.64\tmp\CH3-F-Clircf.F42 BBBB43=C:\gamess.64\tmp\CH3-F-Clircf.F43 MCQD50=C:\gamess.64\tmp\CH3-F-Clircf.F50 MCQD51=C:\gamess.64\tmp\CH3-F-Clircf.F51 MCQD52=C:\gamess.64\tmp\CH3-F-Clircf.F52 MCQD53=C:\gamess.64\tmp\CH3-F-Clircf.F53 MCQD54=C:\gamess.64\tmp\CH3-F-Clircf.F54 MCQD55=C:\gamess.64\tmp\CH3-F-Clircf.F55 MCQD56=C:\gamess.64\tmp\CH3-F-Clircf.F56 MCQD57=C:\gamess.64\tmp\CH3-F-Clircf.F57 MCQD58=C:\gamess.64\tmp\CH3-F-Clircf.F58 MCQD59=C:\gamess.64\tmp\CH3-F-Clircf.F59 MCQD60=C:\gamess.64\tmp\CH3-F-Clircf.F60 MCQD61=C:\gamess.64\tmp\CH3-F-Clircf.F61 MCQD62=C:\gamess.64\tmp\CH3-F-Clircf.F62 MCQD63=C:\gamess.64\tmp\CH3-F-Clircf.F63 MCQD64=C:\gamess.64\tmp\CH3-F-Clircf.F64 NMRINT1=C:\gamess.64\tmp\CH3-F-Clircf.F61 NMRINT2=C:\gamess.64\tmp\CH3-F-Clircf.F62 NMRINT3=C:\gamess.64\tmp\CH3-F-Clircf.F63 NMRINT4=C:\gamess.64\tmp\CH3-F-Clircf.F64 NMRINT5=C:\gamess.64\tmp\CH3-F-Clircf.F65 NMRINT6=C:\gamess.64\tmp\CH3-F-Clircf.F66 DCPHFH2=C:\gamess.64\tmp\CH3-F-Clircf.F67 DCPHF21=C:\gamess.64\tmp\CH3-F-Clircf.F68 ELNUINT=C:\gamess.64\tmp\CH3-F-Clircf.F67 NUNUINT=C:\gamess.64\tmp\CH3-F-Clircf.F68 GVVPT=C:\gamess.64\tmp\CH3-F-Clircf.F69 NUMOCAS=C:\gamess.64\tmp\CH3-F-Clircf.F70 NUELCAS=C:\gamess.64\tmp\CH3-F-Clircf.F72 RIVMAT=C:\gamess.64\tmp\CH3-F-Clircf.F51 RIT2A=C:\gamess.64\tmp\CH3-F-Clircf.F52 RIT3A=C:\gamess.64\tmp\CH3-F-Clircf.F53 RIT2B=C:\gamess.64\tmp\CH3-F-Clircf.F54 RIT3B=C:\gamess.64\tmp\CH3-F-Clircf.F55 GMCREF=C:\gamess.64\tmp\CH3-F-Clircf.F70 GMCO2R=C:\gamess.64\tmp\CH3-F-Clircf.F71 GMCROC=C:\gamess.64\tmp\CH3-F-Clircf.F72 GMCOOC=C:\gamess.64\tmp\CH3-F-Clircf.F73 GMCCC0=C:\gamess.64\tmp\CH3-F-Clircf.F74 GMCHMA=C:\gamess.64\tmp\CH3-F-Clircf.F75 GMCEI1=C:\gamess.64\tmp\CH3-F-Clircf.F76 GMCEI2=C:\gamess.64\tmp\CH3-F-Clircf.F77 GMCEOB=C:\gamess.64\tmp\CH3-F-Clircf.F78 GMCEDT=C:\gamess.64\tmp\CH3-F-Clircf.F79 GMCERF=C:\gamess.64\tmp\CH3-F-Clircf.F80 GMCHCR=C:\gamess.64\tmp\CH3-F-Clircf.F81 GMCGJK=C:\gamess.64\tmp\CH3-F-Clircf.F82 GMCGAI=C:\gamess.64\tmp\CH3-F-Clircf.F83 GMCGEO=C:\gamess.64\tmp\CH3-F-Clircf.F84 GMCTE1=C:\gamess.64\tmp\CH3-F-Clircf.F85 GMCTE2=C:\gamess.64\tmp\CH3-F-Clircf.F86 GMCHEF=C:\gamess.64\tmp\CH3-F-Clircf.F87 GMCMOL=C:\gamess.64\tmp\CH3-F-Clircf.F88 GMCMOS=C:\gamess.64\tmp\CH3-F-Clircf.F89 GMCWGT=C:\gamess.64\tmp\CH3-F-Clircf.F90 GMCRM2=C:\gamess.64\tmp\CH3-F-Clircf.F91 GMCRM1=C:\gamess.64\tmp\CH3-F-Clircf.F92 GMCR00=C:\gamess.64\tmp\CH3-F-Clircf.F93 GMCRP1=C:\gamess.64\tmp\CH3-F-Clircf.F94 GMCRP2=C:\gamess.64\tmp\CH3-F-Clircf.F95 GMCVEF=C:\gamess.64\tmp\CH3-F-Clircf.F96 GMCDIN=C:\gamess.64\tmp\CH3-F-Clircf.F97 GMC2SZ=C:\gamess.64\tmp\CH3-F-Clircf.F98 GMCCCS=C:\gamess.64\tmp\CH3-F-Clircf.F99 DCSUB=C:\gamess.64\tmp\CH3-F-Clircf.F250 DCVEC=C:\gamess.64\tmp\CH3-F-Clircf.F251 DCEIG=C:\gamess.64\tmp\CH3-F-Clircf.F252 DCDM=C:\gamess.64\tmp\CH3-F-Clircf.F253 DCDMO=C:\gamess.64\tmp\CH3-F-Clircf.F254 DCQ=C:\gamess.64\tmp\CH3-F-Clircf.F255 DCW=C:\gamess.64\tmp\CH3-F-Clircf.F256 DCEDM=C:\gamess.64\tmp\CH3-F-Clircf.F257 LHYPWRK=C:\gamess.64\tmp\CH3-F-Clircf.F297 LHYPWK2=C:\gamess.64\tmp\CH3-F-Clircf.F298 BONDDPF=C:\gamess.64\tmp\CH3-F-Clircf.F299 VB2000PATH=C:\gamess.64\vb2000 GMSJOBNAME=CH3-F-Clircf CIMFILE=C:\gamess.64\scr\CH3-F-Clircf.cim CIMDMN=C:\gamess.64\scr\CH3-F-Clircf.dmn CIMDCT=C:\gamess.64\tmp\CH3-F-Clircf.Fcdt CIMAOI=C:\gamess.64\tmp\CH3-F-Clircf.Fcao CIMMOI=C:\gamess.64\tmp\CH3-F-Clircf.Fcmo ========================================================================= Searching for restart files from a previous CH3-F-Clircf 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.13.exe MS-MPI will run 1 compute process(es) and 1 data server(s). ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * 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.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * *************** 64 BIT WINDOWS VERSION *************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Sun Jul 21 18:30:05 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $BASIS GBASIS=TZV NDFUNC=1 NPFUNC=1 $END INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=IRC MULT=1 ICHARG=-1 $END INPUT CARD> $IRC SADDLE=.T. TSENGY=.T. FORWRD=.T. NPOINT=100 STRIDE=0.2 OPTTOL=0.0005 $END INPUT CARD> $DATA INPUT CARD>CH3-Cl-F INPUT CARD>Cn 3 INPUT CARD> INPUT CARD>Cl 17.0 0.00000 0.00000 2.1235 INPUT CARD>C 6.0 0.00000 0.00000 0.0 INPUT CARD>H 1.0 0.00000 1.0515 -0.139 INPUT CARD>F 9.0 0.00000 0.00000 -2.1230 INPUT CARD> $END INPUT CARD> INPUT CARD> $HESS INPUT CARD>ENERGY IS -598.5648955230 E(NUC) IS 83.3005299891 INPUT CARD> 1 1 1.47229610E-02 0.00000000E+00-1.44298423E-28-2.67923558E-02-6.85149854E-13 INPUT CARD> 1 2-2.59598361E-28 3.74361422E-03 1.55123649E-03-1.15506447E-02 3.74361423E-03 INPUT CARD> 1 3-1.55123649E-03 1.15506447E-02 1.05679381E-03-1.82743084E-12 2.22036510E-12 INPUT CARD> 1 4 3.52563515E-03 1.75194494E-13 1.44298423E-28 INPUT CARD> 2 1 0.00000000E+00 1.47229610E-02-2.40404838E-27 6.85149854E-13-2.67923558E-02 INPUT CARD> 2 2 1.70447863E-27 1.55123649E-03 1.95240062E-03-6.66876781E-03-1.55123649E-03 INPUT CARD> 2 3 1.95240061E-03-6.66876782E-03-5.43393744E-13 4.63922103E-03 1.33375356E-02 INPUT CARD> 2 4-1.75194494E-13 3.52563515E-03 2.40404838E-27 INPUT CARD> 3 1-1.44298423E-28-2.40404838E-27 5.53216917E-02-2.59598361E-28 1.70447863E-27 INPUT CARD> 3 2 4.63751820E-02 1.12529752E-03 6.49690829E-04-2.37954234E-02-1.12529752E-03 INPUT CARD> 3 3 6.49690828E-04-2.37954234E-02 4.01119856E-13-1.29938166E-03-2.37954234E-02 INPUT CARD> 3 4 1.80373028E-29 3.00506047E-28-3.03102489E-02 INPUT CARD> 4 1-2.67923558E-02 6.85148119E-13-2.59598361E-28 4.29511872E-01-5.55111512E-17 INPUT CARD> 4 2-4.99864399E-28-1.52836705E-01-4.13737121E-02-8.99673603E-03-1.52836705E-01 INPUT CARD> 4 3 4.13737121E-02 8.99673603E-03-8.11753340E-02 6.37938082E-12 9.38796494E-13 INPUT CARD> 4 4-1.58702016E-02 7.42529302E-13 4.99864399E-28 INPUT CARD> 5 1-6.85148119E-13-2.67923558E-02 1.70447863E-27-5.55111512E-17 4.29511872E-01 INPUT CARD> 5 2 7.75067418E-27-4.13737121E-02-1.05062458E-01-5.19426797E-03 4.13737121E-02 INPUT CARD> 5 3-1.05062458E-01-5.19426797E-03 2.96745499E-12-1.76723829E-01 1.03885359E-02 INPUT CARD> 5 4-7.42529302E-13-1.58702016E-02-7.75067418E-27 INPUT CARD> 6 1-2.59598361E-28 1.70447863E-27 4.63751820E-02-4.99864399E-28 7.75067418E-27 INPUT CARD> 6 2 2.23357768E-02-9.38993038E-03-5.42127884E-03-3.93686572E-02 9.38993039E-03 INPUT CARD> 6 3-5.42127883E-03-3.93686572E-02-5.65764247E-12 1.08425577E-02-3.93686572E-02 INPUT CARD> 6 4-2.88596845E-28-4.80809676E-27 4.93946192E-02 INPUT CARD> 7 1 3.74361422E-03 1.55123649E-03 1.12529752E-03-1.52836705E-01-4.13737121E-02 INPUT CARD> 7 2-9.38993038E-03 1.52937340E-01 4.67593496E-02 1.08419339E-02-1.03462698E-02 INPUT CARD> 7 3-1.03749667E-02-2.99409757E-03 3.92243186E-03 2.13692796E-03-2.86256096E-05 INPUT CARD> 7 4 2.57915370E-03 1.30088005E-03 4.45530208E-04 INPUT CARD> 8 1 1.55123649E-03 1.95240062E-03 6.49690829E-04-4.13737121E-02-1.05062458E-01 INPUT CARD> 8 2-5.42127884E-03 4.67593496E-02 9.89442935E-02 6.25959344E-03 1.03749667E-02 INPUT CARD> 8 3 8.67866573E-03 1.69558903E-03-1.86130054E-02-5.59003589E-03-3.44075907E-03 INPUT CARD> 8 4 1.30088005E-03 1.07702681E-03 2.57226989E-04 INPUT CARD> 9 1-1.15506447E-02-6.66876781E-03-2.37954234E-02-8.99673603E-03-5.19426797E-03 INPUT CARD> 9 2-3.93686572E-02 1.08419339E-02 6.25959344E-03 7.21785802E-02 2.99409756E-03 INPUT CARD> 9 3 1.69558903E-03 2.92050776E-03 2.96547196E-03 1.74517004E-03 2.92050776E-03 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=TZV IGAUSS= 0 POLAR=HONDO7 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 1 DIFFS= F BASNAM= RUN TITLE --------- CH3-Cl-F THE POINT GROUP OF THE MOLECULE IS CN THE ORDER OF THE PRINCIPAL AXIS IS 3 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CL 17.0 0.0000000000 0.0000000000 4.0128331349 C 6.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 -1.7208330732 -0.9935234380 -0.2626719123 H 1.0 1.7208330732 -0.9935234380 -0.2626719123 H 1.0 0.0000000000 1.9870468761 -0.2626719123 F 9.0 0.0000000000 0.0000000000 -4.0118882719 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 2.1235000 * 2.4949065 * 2.4949065 * 2.4949065 * 2 C 2.1235000 * 0.0000000 1.0606476 * 1.0606476 * 1.0606476 * 3 H 2.4949065 * 1.0606476 * 0.0000000 1.8212514 * 1.8212514 * 4 H 2.4949065 * 1.0606476 * 1.8212514 * 0.0000000 1.8212514 * 5 H 2.4949065 * 1.0606476 * 1.8212514 * 1.8212514 * 0.0000000 6 F 4.2465000 2.1230000 * 2.2454194 * 2.2454194 * 2.2454194 * 6 F 1 CL 4.2465000 2 C 2.1230000 * 3 H 2.2454194 * 4 H 2.2454194 * 5 H 2.2454194 * 6 F 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) CL 1 S 1 105818.8000000 0.000743000275 1 S 2 15872.0000000 0.005753002128 1 S 3 3619.7000000 0.029676010978 1 S 4 1030.8000000 0.118010043656 1 S 5 339.9100000 0.365230135112 1 S 6 124.5380000 0.581221215015 2 S 7 124.5380000 0.137547961709 2 S 8 49.5140000 0.622880826601 2 S 9 20.8060000 0.290142919229 3 S 10 6.4648000 1.000000000000 4 S 11 2.5254000 1.000000000000 5 S 12 0.5378000 1.000000000000 6 S 13 0.1935000 1.000000000000 7 P 14 589.7800000 0.002759999618 7 P 15 139.8500000 0.021535997016 7 P 16 44.7950000 0.095915986708 7 P 17 16.6120000 0.262314963650 7 P 18 6.5995000 0.726810899282 8 P 19 6.5995000 -1.564657110393 8 P 20 2.7141000 1.496125206176 9 P 21 0.9528000 1.000000000000 10 P 22 0.3580000 1.000000000000 11 P 23 0.1250000 1.000000000000 12 D 24 0.6190000 1.000000000000 C 13 S 25 9471.0000000 0.000776000185 13 S 26 1398.0000000 0.006218001481 13 S 27 307.5000000 0.033575007997 13 S 28 84.5400000 0.134278031981 13 S 29 26.9100000 0.393668093760 13 S 30 9.4090000 0.544169129605 14 S 31 9.4090000 0.248075019298 14 S 32 3.5000000 0.782844060899 15 S 33 1.0680000 1.000000000000 16 S 34 0.4002000 1.000000000000 17 S 35 0.1351000 1.000000000000 18 P 36 25.3700000 0.016294995820 18 P 37 5.7760000 0.102097973810 18 P 38 1.7870000 0.340227912727 18 P 39 0.6577000 0.668268828580 19 P 40 0.2480000 1.000000000000 20 P 41 0.0910600 1.000000000000 21 D 42 0.7200000 1.000000000000 H 30 S 43 33.6400000 0.025373656982 30 S 44 5.0580000 0.189681435760 30 S 45 1.1470000 0.852921469637 31 S 46 0.3211000 1.000000000000 32 S 47 0.1013000 1.000000000000 33 P 48 1.0000000 1.000000000000 F 34 S 49 23340.0000000 0.000756999452 34 S 50 3431.0000000 0.006080995595 34 S 51 757.7000000 0.032635976358 34 S 52 209.2000000 0.131703904592 34 S 53 66.7300000 0.396239712960 34 S 54 23.3700000 0.543671606159 35 S 55 23.3700000 0.264892875778 35 S 56 8.6240000 0.767924639881 36 S 57 2.6920000 1.000000000000 37 S 58 1.0090000 1.000000000000 38 S 59 0.3312000 1.000000000000 39 P 60 65.6600000 0.016036995473 39 P 61 15.2200000 0.105696970162 39 P 62 4.7880000 0.350226901131 39 P 63 1.7320000 0.658194814192 40 P 64 0.6206000 1.000000000000 41 P 65 0.2070000 1.000000000000 42 D 66 1.6200000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 42 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 85 NUMBER OF ELECTRONS = 36 CHARGE OF MOLECULE = -1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 84.9770781686 $NEO OPTIONS ------------ NUNIQN= 0 BASNUC=DZSNB NEOSCF=NONE NEOCI =NONE NUMULT= 2 NUCST = 1 NAUXNB= 0 VNUCEX= F NUCOPT= F NTAUXB= 0 NEOHSS= F HSSINI=READH HSSUPD=POWELLUP DIRNUC= F SYMNUC= F QMTOLN= 0.0E+00 USRDEX= F POSNEO= F POSPRP= F NEONCI= F LOCORB= 0 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=IRC EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= -1 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 ---------------- 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 85 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 ------------------------------------------ THE POINT GROUP IS CN , NAXIS= 3, ORDER= 3 ------------------------------------------ .. THE CHARACTERS OF THE -E- REPRESENTATIONS ARE COMPLEX NUMBERS .. DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 39 E = 23 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- INTRINSIC REACTION COORDINATE ----------------------------- PACE =GS2 STRIDE = 0.20000 BOHR*SQRT(AMU) NPOINT = 100 NEXTPT = 0 STOTAL = 0.0000 BOHR*SQRT(AMU) SAB = 0.0000 BOHR*SQRT(AMU) NPRT = 0 NPUN = 0 SADDLE = T TSENGY = T FORWRD = T EVIB = 0.00050 HARTREE FREQ = 0.0 CM**-1 STABLZ = F ELBOW = 175.00 DEGREES DELTA = 0.02500 BOHR READQB = F EB = 0.0000000000 HARTREES GBNORM = 0.0000000000 HARTREES/SQRT(AMU)-BOHR GCUT = 0.0000667 HARTREES/SQRT(AMU)-BOHR RCUT = 0.0006667 BOHR ACUT = 5.00 DEGREES MXOPT = 20 IHUPD = 2 ATOMIC MASSES USED (IN AMU) ARE CL 34.9689 C 12.0000 H 1.0078 H 1.0078 H 1.0078 F 18.9984 JUMP AWAY FROM SADDLE POINT WILL BE FOUND FROM THE INPUT HESSIAN MATRIX COMPUTING WAVEFUNCTION AT TRANSITION STATE... ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.01% ------------- 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 59047 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 7 CORE ORBITALS). 8=?A 9=A 10=?A 11=E 12=E 13=A 14=E 15=E 16=?A 17=?E 18=?E 19=?A 20=?E 21=?E 22=?A 23=A 24=A 25=A 26=A 27=A 28=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- 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 91299 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 3465 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 121 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 232 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 367 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 730 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1429 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 2635 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 4582 II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC =11002 II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC =12807 II,JST,KST,LST = 15 1 1 1 NREC = 2 INTLOC = 85 II,JST,KST,LST = 16 1 1 1 NREC = 2 INTLOC = 3932 II,JST,KST,LST = 17 1 1 1 NREC = 2 INTLOC = 8654 II,JST,KST,LST = 18 1 1 1 NREC = 2 INTLOC =14046 II,JST,KST,LST = 19 1 1 1 NREC = 3 INTLOC =14112 II,JST,KST,LST = 20 1 1 1 NREC = 5 INTLOC = 4022 II,JST,KST,LST = 21 1 1 1 NREC = 6 INTLOC =14074 II,JST,KST,LST = 22 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 23 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 24 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 25 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 26 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 27 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 28 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 29 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 30 1 1 1 NREC = 11 INTLOC = 4135 II,JST,KST,LST = 31 1 1 1 NREC = 13 INTLOC = 1356 II,JST,KST,LST = 32 1 1 1 NREC = 15 INTLOC =13722 II,JST,KST,LST = 33 1 1 1 NREC = 19 INTLOC = 7942 II,JST,KST,LST = 34 1 1 1 NREC = 33 INTLOC = 822 II,JST,KST,LST = 35 1 1 1 NREC = 33 INTLOC =12676 II,JST,KST,LST = 36 1 1 1 NREC = 34 INTLOC =12872 II,JST,KST,LST = 37 1 1 1 NREC = 36 INTLOC = 3007 II,JST,KST,LST = 38 1 1 1 NREC = 37 INTLOC =13056 II,JST,KST,LST = 39 1 1 1 NREC = 40 INTLOC = 1315 II,JST,KST,LST = 40 1 1 1 NREC = 44 INTLOC = 9713 II,JST,KST,LST = 41 1 1 1 NREC = 50 INTLOC =11491 II,JST,KST,LST = 42 1 1 1 NREC = 59 INTLOC = 8085 SCHWARZ INEQUALITY TEST SKIPPED 59562 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1099549 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.54 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 84.9770781686 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 82430 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -597.7534674911 -597.7534674911 0.312455431 3.827897813 * * * INITIATING DIIS PROCEDURE * * * 2 1 0 -598.4579420437 -0.7044745526 0.332005812 0.239351739 3 2 0 -598.5308015135 -0.0728594698 0.139464752 0.196669908 4 3 0 -598.6013517101 -0.0705501966 0.021624399 0.013271916 5 4 0 -598.6034081877 -0.0020564777 0.005567332 0.004566322 6 5 0 -598.6037351826 -0.0003269949 0.001973289 0.001552587 7 6 0 -598.6037657956 -0.0000306130 0.000835385 0.000412482 8 7 0 -598.6037672772 -0.0000014816 0.000186661 0.000085924 9 8 0 -598.6037673405 -0.0000000633 0.000062476 0.000021716 10 9 0 -598.6037673440 -0.0000000035 0.000013217 0.000005356 11 10 0 -598.6037673441 -0.0000000002 0.000002162 0.000000635 12 11 0 -598.6037673441 0.0000000000 0.000000475 0.000000161 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6037673441 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -104.6061 -25.8879 -11.1425 -10.3326 -7.8002 A A A A A 1 CL 1 S 0.409232 0.000000 -0.000004 -0.121072 -0.000287 2 CL 1 S 0.656753 -0.000002 -0.000009 -0.331327 -0.000798 3 CL 1 S 0.012800 0.000020 -0.000007 0.529584 0.001505 4 CL 1 S -0.001856 -0.000062 0.000078 0.583232 0.001285 5 CL 1 S 0.000871 -0.000002 -0.000130 0.050365 -0.000501 6 CL 1 S 0.000261 0.000306 0.000244 -0.002387 -0.000089 7 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 8 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 CL 1 Z -0.000030 -0.000001 -0.000003 -0.002206 1.062563 10 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 11 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 12 CL 1 Z -0.000009 -0.000001 -0.000029 -0.000522 0.213129 13 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 14 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 15 CL 1 Z 0.000014 0.000004 0.000096 -0.000283 0.047697 16 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 17 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 18 CL 1 Z 0.000001 -0.000004 -0.000329 -0.000113 -0.005135 19 CL 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 20 CL 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 21 CL 1 Z -0.000043 -0.000077 -0.000075 0.000661 0.001723 22 CL 1 XX -0.000322 -0.000073 -0.000014 -0.006126 0.000176 23 CL 1 YY -0.000322 -0.000073 -0.000014 -0.006126 0.000176 24 CL 1 ZZ -0.000313 -0.000064 0.000159 -0.006068 0.000060 25 CL 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 26 CL 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 27 CL 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 2 S 0.000000 -0.000001 0.576019 -0.000042 0.000021 29 C 2 S 0.000000 0.000010 0.455616 -0.000005 -0.000031 30 C 2 S -0.000043 0.000215 0.039355 0.000939 0.000024 31 C 2 S 0.000101 -0.000579 0.019629 -0.002276 0.000298 32 C 2 S -0.000057 0.000356 -0.002853 0.000991 -0.000629 33 C 2 X 0.000000 0.000000 0.000000 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83 F 6 XY 0.000208 0.000000 0.000000 0.000000 0.000000 84 F 6 XZ 0.000265 0.000000 0.000000 0.000000 0.000000 85 F 6 YZ -0.000002 0.000000 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1005.9525345688 TWO ELECTRON ENERGY = 322.3716890560 NUCLEAR REPULSION ENERGY = 84.9770781686 ------------------ TOTAL ENERGY = -598.6037673441 ELECTRON-ELECTRON POTENTIAL ENERGY = 322.3716890560 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1604.6313566936 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 84.9770781686 ------------------ TOTAL POTENTIAL ENERGY = -1197.2825894689 TOTAL KINETIC ENERGY = 598.6788221248 VIRIAL RATIO (V/T) = 1.9998746326 --------------------------------------- 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 2.000002 0.000000 0.000020 1.999729 1.999978 2 -0.000002 0.000032 1.999462 0.000257 0.000033 3 0.000000 -0.000001 0.000172 0.000005 -0.000004 4 0.000000 -0.000001 0.000172 0.000005 -0.000004 5 0.000000 -0.000001 0.000172 0.000005 -0.000004 6 0.000000 1.999970 0.000000 0.000000 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000006 2.000006 0.000869 1.436059 0.556211 2 -0.000009 -0.000009 0.047059 0.401289 0.928642 3 0.000000 0.000002 0.000975 0.051884 0.162267 4 0.000001 0.000001 0.000975 0.051884 0.162267 5 0.000002 0.000000 0.000975 0.051884 0.162267 6 0.000000 0.000000 1.949147 0.007001 0.028346 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.051869 0.051869 0.986672 0.682526 0.682526 2 1.084097 1.084097 0.359009 0.001122 0.001122 3 0.520951 0.041350 0.007173 0.000527 0.000365 4 0.038179 0.524121 0.007173 0.000783 0.000108 5 0.284320 0.277980 0.007173 0.000027 0.000865 6 0.020583 0.020583 0.632800 1.315015 1.315015 16 17 18 2.000000 2.000000 2.000000 1 1.261912 1.261912 0.637937 2 0.039581 0.039581 0.045248 3 0.027049 0.001587 0.018518 4 0.002483 0.026153 0.018518 5 0.013422 0.015214 0.018518 6 0.655553 0.655553 1.261262 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 CL 1 S 0.77221 0.89698 2 CL 1 S 1.19363 1.08983 3 CL 1 S 0.94429 0.94738 4 CL 1 S 1.03284 0.97099 5 CL 1 S 0.97364 0.57096 6 CL 1 S 1.05678 0.56292 7 CL 1 X 2.13567 1.79474 8 CL 1 Y 2.13567 1.79474 9 CL 1 Z 2.12483 1.78508 10 CL 1 X -0.15594 0.09573 11 CL 1 Y -0.15594 0.09573 12 CL 1 Z -0.14906 0.08314 13 CL 1 X 0.42035 0.54494 14 CL 1 Y 0.42035 0.54494 15 CL 1 Z 0.35237 0.49359 16 CL 1 X 0.96323 0.90617 17 CL 1 Y 0.96323 0.90616 18 CL 1 Z 0.87390 0.78374 19 CL 1 X 0.63174 0.63616 20 CL 1 Y 0.63174 0.63617 21 CL 1 Z 0.45565 0.48132 22 CL 1 XX -0.01020 0.27018 23 CL 1 YY -0.01020 0.27018 24 CL 1 ZZ 0.00680 0.27035 25 CL 1 XY 0.00001 0.00001 26 CL 1 XZ 0.00125 0.00112 27 CL 1 YZ 0.00125 0.00112 28 C 2 S 1.11505 1.06961 29 C 2 S 0.82276 0.79227 30 C 2 S 0.15424 0.25853 31 C 2 S 0.78169 0.29879 32 C 2 S 0.39614 0.25136 33 C 2 X 0.60078 0.51027 34 C 2 Y 0.60078 0.50936 35 C 2 Z 0.15568 0.13449 36 C 2 X 0.44451 0.47199 37 C 2 Y 0.44451 0.47083 38 C 2 Z 0.24779 0.27649 39 C 2 X 0.06659 0.17303 40 C 2 Y 0.06659 0.17292 41 C 2 Z 0.04398 0.20518 42 C 2 XX 0.04360 0.19175 43 C 2 YY 0.04360 0.19175 44 C 2 ZZ -0.01242 0.11726 45 C 2 XY 0.01106 0.01597 46 C 2 XZ 0.00184 0.00330 47 C 2 YZ 0.00184 0.00329 48 H 3 S 0.28109 0.28233 49 H 3 S 0.46642 0.40635 50 H 3 S 0.06789 0.15044 51 H 3 X 0.01040 0.02232 52 H 3 Y 0.00514 0.01205 53 H 3 Z 0.00187 0.00498 54 H 4 S 0.28109 0.28233 55 H 4 S 0.46642 0.40635 56 H 4 S 0.06789 0.15044 57 H 4 X 0.01040 0.02232 58 H 4 Y 0.00514 0.01205 59 H 4 Z 0.00187 0.00498 60 H 5 S 0.28109 0.28371 61 H 5 S 0.46642 0.40741 62 H 5 S 0.06789 0.15047 63 H 5 X 0.00251 0.00709 64 H 5 Y 0.01303 0.02786 65 H 5 Z 0.00187 0.00501 66 F 6 S 1.04149 1.03078 67 F 6 S 0.89055 0.83047 68 F 6 S 0.09555 0.33385 69 F 6 S 1.21421 0.45146 70 F 6 S 0.82964 0.59014 71 F 6 X 0.82287 0.76979 72 F 6 Y 0.82287 0.76979 73 F 6 Z 0.78624 0.73639 74 F 6 X 0.70143 0.76596 75 F 6 Y 0.70143 0.76596 76 F 6 Z 0.69007 0.74761 77 F 6 X 0.46681 0.45384 78 F 6 Y 0.46681 0.45384 79 F 6 Z 0.43607 0.42371 80 F 6 XX -0.03542 0.22849 81 F 6 YY -0.03542 0.22849 82 F 6 ZZ -0.03444 0.22804 83 F 6 XY 0.00000 0.00000 84 F 6 XZ 0.00004 0.00004 85 F 6 YZ 0.00004 0.00004 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 17.6207645 2 0.1004336 4.6494257 3 -0.0384449 0.4164215 0.5080479 4 -0.0384449 0.4164215 -0.0192620 0.5080479 5 -0.0384449 0.4164215 -0.0192620 -0.0192620 0.5080479 6 0.0042389 0.0314871 -0.0146814 -0.0146814 -0.0146814 6 6 9.8691471 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CL 17.610102 -0.610102 17.434394 -0.434394 2 C 6.030611 -0.030611 6.118436 -0.118436 3 H 0.832819 0.167181 0.878477 0.121523 4 H 0.832819 0.167181 0.878477 0.121523 5 H 0.832819 0.167181 0.881539 0.118461 6 F 9.860829 -0.860829 9.808677 -0.808677 ------------------------------- 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 2.123 0.553 2 3 1.061 0.965 2 4 1.061 0.965 2 5 1.061 0.965 2 6 2.123 0.179 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CL 0.560 0.560 0.000 2 C 3.627 3.627 0.000 3 H 0.945 0.945 0.000 4 H 0.945 0.945 0.000 5 H 0.945 0.945 0.000 6 F 0.193 0.193 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.917667 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 4.454046 4.454046 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% JUMPING OFF SADDLE POINT ALONG THE IMAGINARY NORMAL MODE... $HESS GROUP READ FROM CARDS ENERGY IS -598.5648955230 E(NUC) IS 83.3005299891 INITIAL DISPLACEMENT= -0.10 ALONG MODE WITH FREQUENCY= 324.702 I CM**-1 THE COMPONENTS OF THE DISPLACEMENT ARE (BOHR) - 0.000000 0.000000 -0.004161 0.000000 0.000000 0.024902 0.000931 0.000538 0.008906 -0.000931 0.000538 0.008906 0.000000 -0.001075 0.008906 0.000000 0.000000 -0.009487 ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1190960118 C 6.0 0.0000000000 0.0000000000 0.0263550300 H 1.0 0.0000000000 1.0503617530 -0.1295737970 F 9.0 0.0000000000 0.0000000000 -2.1330406142 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1099363 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6034906312 -598.6034906312 0.017985506 0.006831882 2 1 0 -598.6038182647 -0.0003276335 0.003860579 0.001693092 3 2 0 -598.6038712926 -0.0000530279 0.001166662 0.000914619 4 3 0 -598.6038784801 -0.0000071875 0.000604257 0.000222981 5 4 0 -598.6038797440 -0.0000012639 0.000160036 0.000107018 6 5 0 -598.6038798159 -0.0000000719 0.000037347 0.000046784 7 6 0 -598.6038798221 -0.0000000062 0.000020991 0.000007425 8 7 0 -598.6038798225 -0.0000000003 0.000005827 0.000001380 9 8 0 -598.6038798225 0.0000000000 0.000001291 0.000000300 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6038798225 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.001056415 2 C 0.000000000 0.000000000 -0.004287063 3 H -0.000650969 -0.000375837 0.000693912 4 H 0.000650969 -0.000375837 0.000693912 5 H 0.000000000 0.000751674 0.000693912 6 F 0.000000000 0.000000000 0.001148913 CURRENT OPTIMIZATION POINT : ENERGY = -598.6038798 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0019042 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 10.609 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0170343 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1189240745 C 6.0 0.0000000000 0.0000000000 0.0268222007 H 1.0 0.0000000000 1.0480851292 -0.1342241878 F 9.0 0.0000000000 0.0000000000 -2.1322791427 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1099543 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6038899953 -598.6038899953 0.000619102 0.001099379 2 1 0 -598.6038954649 -0.0000054696 0.000207295 0.000283017 3 2 0 -598.6038958688 -0.0000004039 0.000114059 0.000077214 4 3 0 -598.6038959375 -0.0000000687 0.000037380 0.000027561 5 4 0 -598.6038959499 -0.0000000124 0.000026763 0.000016655 6 5 0 -598.6038959518 -0.0000000020 0.000008195 0.000005400 7 6 0 -598.6038959521 -0.0000000003 0.000001901 0.000001197 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6038959521 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.001811209 2 C 0.000000000 0.000000000 -0.004301463 3 H 0.000520947 0.000300769 0.000286688 4 H -0.000520947 0.000300769 0.000286688 5 H 0.000000000 -0.000601538 0.000286688 6 F 0.000000000 0.000000000 0.001630192 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 10.609 LINEAR INTERPOLATION GIVES ANGLE 10.525 CURRENT OPTIMIZATION POINT : ENERGY = -598.6038960 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0012651 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 5.509 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0091010 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1189062500 C 6.0 0.0000000000 0.0000000000 0.0269647942 H 1.0 0.0000000000 1.0491207198 -0.1367653518 F 9.0 0.0000000000 0.0000000000 -2.1319319911 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1099490 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6038950276 -598.6038950276 0.000512542 0.000637951 2 1 0 -598.6038971510 -0.0000021234 0.000167623 0.000155769 3 2 0 -598.6038973279 -0.0000001769 0.000060701 0.000094260 4 3 0 -598.6038973623 -0.0000000345 0.000037595 0.000022101 5 4 0 -598.6038973682 -0.0000000059 0.000011647 0.000005573 6 5 0 -598.6038973687 -0.0000000005 0.000003698 0.000002603 7 6 0 -598.6038973688 0.0000000000 0.000000762 0.000000693 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6038973688 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.97 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.002164950 2 C 0.000000000 0.000000000 -0.003629282 3 H -0.000408869 -0.000236060 -0.000140312 4 H 0.000408869 -0.000236060 -0.000140312 5 H 0.000000000 0.000472121 -0.000140312 6 F 0.000000000 0.000000000 0.001885267 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 5.509 LINEAR INTERPOLATION GIVES ANGLE 3.317 CURRENT OPTIMIZATION POINT : ENERGY = -598.6038974 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0008204 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.462 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0001938 BOHR CONSTRAINED OPTIMIZATION POINT 4 FOR PATH POINT 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1188647749 C 6.0 0.0000000000 0.0000000000 0.0269338225 H 1.0 0.0000000000 1.0487189382 -0.1357105812 F 9.0 0.0000000000 0.0000000000 -2.1320039484 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 6.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1099554 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6038981150 -598.6038981150 0.000200008 0.000234893 2 1 0 -598.6038984454 -0.0000003303 0.000062017 0.000062366 3 2 0 -598.6038984721 -0.0000000267 0.000023663 0.000031403 4 3 0 -598.6038984773 -0.0000000052 0.000013497 0.000008343 5 4 0 -598.6038984782 -0.0000000008 0.000004259 0.000002152 6 5 0 -598.6038984782 -0.0000000001 0.000001437 0.000001005 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6038984782 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 7.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.002010144 2 C 0.000000000 0.000000000 -0.003900454 3 H -0.000045862 -0.000026479 0.000033841 4 H 0.000045862 -0.000026479 0.000033841 5 H 0.000000000 0.000052957 0.000033841 6 F 0.000000000 0.000000000 0.001788787 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.462 LINEAR INTERPOLATION GIVES ANGLE 0.458 CURRENT OPTIMIZATION POINT : ENERGY = -598.6038985 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000005 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.001 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000017 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 13.215 ENERGY WAS LOWERED BY 0.0000186557 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19867 SQRT(AMU)-BOHR) 1 POINT 1 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.19867 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6038985 HARTREE 4 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1188647749 C 6.0 0.0000000000 0.0000000000 0.0269338225 H 1.0 -0.9082172420 -0.5243594691 -0.1357105812 H 1.0 0.9082172420 -0.5243594691 -0.1357105812 H 1.0 0.0000000000 1.0487189382 -0.1357105812 F 9.0 0.0000000000 0.0000000000 -2.1320039484 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1188647749 C 6.0 0.0000000000 0.0000000000 0.0269338225 H 1.0 0.0000000000 1.0487189382 -0.1357105812 F 9.0 0.0000000000 0.0000000000 -2.1320039484 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 2.0919310 * 2.4865481 * 2.4865481 * 2.4865481 * 2 C 2.0919310 * 0.0000000 1.0612561 * 1.0612561 * 1.0612561 * 3 H 2.4865481 * 1.0612561 * 0.0000000 1.8164345 * 1.8164345 * 4 H 2.4865481 * 1.0612561 * 1.8164345 * 0.0000000 1.8164345 * 5 H 2.4865481 * 1.0612561 * 1.8164345 * 1.8164345 * 0.0000000 6 F 4.2508687 2.1589378 * 2.2549942 * 2.2549942 * 2.2549942 * 6 F 1 CL 4.2508687 2 C 2.1589378 * 3 H 2.2549942 * 4 H 2.2549942 * 5 H 2.2549942 * 6 F 0.0000000 * ... 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23 CL 1 YY 0.000741 0.060740 -0.006824 0.051607 0.416700 24 CL 1 ZZ 0.000000 0.140828 -0.051869 0.044682 0.411087 25 CL 1 XY -0.000002 0.000000 0.000000 0.000000 0.000000 26 CL 1 XZ -0.000002 0.000000 0.000000 0.000000 0.000000 27 CL 1 YZ -0.000991 0.000000 0.000000 0.000000 0.000000 28 C 2 S 0.000000 -0.016180 1.840305 0.003375 -0.000144 29 C 2 S 0.000000 0.011576 -3.104367 -0.007724 0.000377 30 C 2 S 0.000000 0.084507 -1.749055 -0.091411 0.078737 31 C 2 S 0.000000 -0.090362 8.718689 0.268513 -0.182525 32 C 2 S 0.000000 -0.217279 -1.394009 -0.291727 0.091775 33 C 2 X 0.000028 0.000000 0.000000 0.000000 0.000000 34 C 2 Y 0.012851 0.000000 0.000000 0.000000 0.000000 35 C 2 Z 0.000000 0.040707 0.002330 -0.013887 0.006624 36 C 2 X -0.000338 0.000000 0.000000 0.000000 0.000000 37 C 2 Y -0.154948 0.000000 0.000000 0.000000 0.000000 38 C 2 Z 0.000000 -0.212902 0.026013 0.060860 -0.012618 39 C 2 X 0.000398 0.000000 0.000000 0.000000 0.000000 40 C 2 Y 0.182483 0.000000 0.000000 0.000000 0.000000 41 C 2 Z 0.000000 0.072087 0.019773 0.186154 0.096630 42 C 2 XX 0.031264 0.059818 -2.658846 -0.047485 0.045301 43 C 2 YY -0.031264 0.059818 -2.658846 -0.047485 0.045301 44 C 2 ZZ 0.000000 -0.063445 -2.597058 -0.062541 0.035546 45 C 2 XY 0.000079 0.000000 0.000000 0.000000 0.000000 46 C 2 XZ -0.000023 0.000000 0.000000 0.000000 0.000000 47 C 2 YZ -0.010610 0.000000 0.000000 0.000000 0.000000 48 H 3 S -0.005731 -0.020453 0.038979 -0.009104 0.001029 49 H 3 S -0.044710 0.075960 -0.022667 0.070261 -0.013774 50 H 3 S 0.054144 0.056372 0.186527 0.027316 0.012387 51 H 3 X -0.015721 0.000623 0.045396 0.005744 -0.001283 52 H 3 Y -0.001309 0.000360 0.026209 0.003317 -0.000741 53 H 3 Z -0.011409 0.039568 0.006971 -0.012700 0.000425 54 H 4 S -0.005688 -0.020453 0.038979 -0.009104 0.001029 55 H 4 S -0.044373 0.075960 -0.022667 0.070261 -0.013774 56 H 4 S 0.053736 0.056372 0.186527 0.027316 0.012387 57 H 4 X 0.015636 -0.000623 -0.045396 -0.005744 0.001283 58 H 4 Y -0.001240 0.000360 0.026209 0.003317 -0.000741 59 H 4 Z -0.011323 0.039568 0.006971 -0.012700 0.000425 60 H 5 S 0.011420 -0.020453 0.038979 -0.009104 0.001029 61 H 5 S 0.089083 0.075960 -0.022667 0.070261 -0.013774 62 H 5 S -0.107880 0.056372 0.186527 0.027316 0.012387 63 H 5 X 0.000017 0.000000 0.000000 0.000000 0.000000 64 H 5 Y -0.028431 -0.000720 -0.052419 -0.006633 0.001481 65 H 5 Z 0.022732 0.039568 0.006971 -0.012700 0.000425 66 F 6 S 0.000000 -0.000277 -0.000215 1.819086 0.003824 67 F 6 S 0.000000 0.006413 -0.009248 -2.813914 -0.013134 68 F 6 S 0.000000 -0.224089 0.402493 2.446325 0.263664 69 F 6 S 0.000000 0.462781 -0.820034 -1.796395 -0.537256 70 F 6 S 0.000000 -0.053342 0.094608 0.635883 0.080429 71 F 6 X -0.000010 0.000000 0.000000 0.000000 0.000000 72 F 6 Y -0.004794 0.000000 0.000000 0.000000 0.000000 73 F 6 Z 0.000000 -0.000590 0.012180 0.006744 0.000609 74 F 6 X 0.000032 0.000000 0.000000 0.000000 0.000000 75 F 6 Y 0.014842 0.000000 0.000000 0.000000 0.000000 76 F 6 Z 0.000000 0.007032 -0.026706 -0.032706 -0.003231 77 F 6 X -0.000054 0.000000 0.000000 0.000000 0.000000 78 F 6 Y -0.024725 0.000000 0.000000 0.000000 0.000000 79 F 6 Z 0.000000 -0.034383 0.027985 0.119375 0.010600 80 F 6 XX -0.000210 -0.110961 0.218927 0.063965 0.131661 81 F 6 YY 0.000210 -0.110961 0.218927 0.063965 0.131661 82 F 6 ZZ 0.000000 -0.121114 0.196947 0.073855 0.131189 83 F 6 XY -0.000001 0.000000 0.000000 0.000000 0.000000 84 F 6 XZ -0.000001 0.000000 0.000000 0.000000 0.000000 85 F 6 YZ -0.000375 0.000000 0.000000 0.000000 0.000000 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.1235196858 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1188647749 C 6.0 0.0000000000 0.0000000000 0.0269338225 H 1.0 0.0000000000 1.0487189382 -0.1357105812 F 9.0 0.0000000000 0.0000000000 -2.1320039484 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 0.198671 NEXTPT= 2 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-8.525575718E-17,-3.664500061E-17, 2.010234808E-03 GA( 4)=-1.655973071E-15,-1.091872656E-15,-3.900424755E-03 GA( 7)=-4.583653773E-05,-2.646375962E-05, 3.381789211E-05 GA( 10)= 4.583655697E-05,-2.646372628E-05, 3.381789211E-05 GA( 13)=-1.924519157E-11, 5.292748590E-05, 3.381789211E-05 GA( 16)=-5.987689479E-17,-2.969495567E-17, 1.788736276E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1139993994 C 6.0 0.0000000000 0.0000000000 0.0544452078 H 1.0 0.0000000016 1.0442738156 -0.1385509895 F 9.0 0.0000000000 0.0000000000 -2.1399736792 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1100124 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6036681000 -598.6036681000 0.016737437 0.008172403 2 1 0 -598.6041430217 -0.0004749217 0.003899036 0.002142399 3 2 0 -598.6042151938 -0.0000721721 0.001360545 0.001064674 4 3 0 -598.6042248567 -0.0000096629 0.000652660 0.000280814 5 4 0 -598.6042266071 -0.0000017504 0.000202964 0.000109918 6 5 0 -598.6042267305 -0.0000001234 0.000045092 0.000056874 7 6 0 -598.6042267412 -0.0000000107 0.000023726 0.000006650 8 7 0 -598.6042267418 -0.0000000005 0.000006817 0.000001587 9 8 0 -598.6042267418 0.0000000000 0.000001609 0.000000342 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6042267418 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.004517329 2 C 0.000000000 0.000000000 -0.005994433 3 H 0.000171800 0.000099184 -0.000771668 4 H -0.000171796 0.000099191 -0.000771668 5 H -0.000000004 -0.000198375 -0.000771668 6 F 0.000000000 0.000000000 0.003792110 CURRENT OPTIMIZATION POINT : ENERGY = -598.6042267 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0015382 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 10.505 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0178167 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1138426159 C 6.0 0.0000000000 0.0000000000 0.0540999699 H 1.0 0.0000000016 1.0452292334 -0.1332002916 F 9.0 0.0000000000 0.0000000000 -2.1403185665 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1100166 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6042351355 -598.6042351355 0.000648584 0.001153332 2 1 0 -598.6042401884 -0.0000050530 0.000239659 0.000233433 3 2 0 -598.6042405995 -0.0000004110 0.000104749 0.000055056 4 3 0 -598.6042406444 -0.0000000449 0.000033753 0.000031788 5 4 0 -598.6042406535 -0.0000000091 0.000019367 0.000009254 6 5 0 -598.6042406549 -0.0000000014 0.000004549 0.000002259 7 6 0 -598.6042406550 -0.0000000001 0.000000977 0.000000474 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6042406550 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 10.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.003633614 2 C 0.000000000 0.000000000 -0.006558838 3 H 0.000041055 0.000023699 -0.000138835 4 H -0.000041051 0.000023706 -0.000138835 5 H -0.000000004 -0.000047404 -0.000138835 6 F 0.000000000 0.000000000 0.003341727 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 10.505 LINEAR INTERPOLATION GIVES ANGLE 10.450 CURRENT OPTIMIZATION POINT : ENERGY = -598.6042407 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0001755 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.269 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0003967 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1138580551 C 6.0 0.0000000000 0.0000000000 0.0541037771 H 1.0 0.0000000016 1.0453412714 -0.1332544507 F 9.0 0.0000000000 0.0000000000 -2.1403407700 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1100145 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 12.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6042406823 -598.6042406823 0.000039839 0.000048166 2 1 0 -598.6042406900 -0.0000000077 0.000007892 0.000013882 3 2 0 -598.6042406906 -0.0000000006 0.000003871 0.000004385 ----------------- 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 RHF ENERGY IS -598.6042406906 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.003641680 2 C 0.000000000 0.000000000 -0.006511523 3 H -0.000040826 -0.000023575 -0.000158163 4 H 0.000040830 -0.000023569 -0.000158163 5 H -0.000000004 0.000047144 -0.000158163 6 F 0.000000000 0.000000000 0.003344332 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.269 LINEAR INTERPOLATION GIVES ANGLE 0.269 CURRENT OPTIMIZATION POINT : ENERGY = -598.6042407 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000002 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.002 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000023 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 10.452 ENERGY WAS LOWERED BY 0.0000139488 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19917 SQRT(AMU)-BOHR) 1 POINT 2 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.39784 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6042407 HARTREE 3 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1138580551 C 6.0 0.0000000000 0.0000000000 0.0541037771 H 1.0 -0.9052920975 -0.5226706343 -0.1332544507 H 1.0 0.9052920959 -0.5226706371 -0.1332544507 H 1.0 0.0000000016 1.0453412714 -0.1332544507 F 9.0 0.0000000000 0.0000000000 -2.1403407700 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1138580551 C 6.0 0.0000000000 0.0000000000 0.0541037771 H 1.0 0.0000000016 1.0453412714 -0.1332544507 F 9.0 0.0000000000 0.0000000000 -2.1403407700 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 2.0597543 * 2.4783569 * 2.4783569 * 2.4783569 * 2 C 2.0597543 * 0.0000000 1.0619988 * 1.0619988 * 1.0619988 * 3 H 2.4783569 * 1.0619988 * 0.0000000 1.8105842 * 1.8105842 * 4 H 2.4783569 * 1.0619988 * 1.8105842 * 0.0000000 1.8105842 * 5 H 2.4783569 * 1.0619988 * 1.8105842 * 1.8105842 * 0.0000000 6 F 4.2541988 2.1944445 * 2.2629922 * 2.2629922 * 2.2629922 * 6 F 1 CL 4.2541988 2 C 2.1944445 * 3 H 2.2629922 * 4 H 2.2629922 * 5 H 2.2629922 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0036416771 C 0.0000000000 0.0000000000 -0.0065115635 H -0.0000407512 -0.0000235322 -0.0001581485 H 0.0000407551 -0.0000235255 -0.0001581485 H -0.0000000038 0.0000470577 -0.0001581485 F 0.0000000000 0.0000000000 0.0033443319 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.3075443064 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1138580551 C 6.0 0.0000000000 0.0000000000 0.0541037771 H 1.0 0.0000000016 1.0453412714 -0.1332544507 F 9.0 0.0000000000 0.0000000000 -2.1403407700 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 0.397840 NEXTPT= 3 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-8.508158862E-17,-3.634333182E-17, 3.641677056E-03 GA( 4)=-1.656828113E-15,-1.093356425E-15,-6.511563496E-03 GA( 7)=-4.075123396E-05,-2.353215462E-05,-1.581485184E-04 GA( 10)= 4.075506068E-05,-2.352552653E-05,-1.581485184E-04 GA( 13)=-3.826725830E-09, 4.705768115E-05,-1.581485184E-04 GA( 16)=-9.431878413E-17,-5.237618413E-17, 3.344331869E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1087092402 C 6.0 0.0000000000 0.0000000000 0.0809318877 H 1.0 0.0000001893 1.0430326568 -0.1254961356 F 9.0 0.0000000000 0.0000000000 -2.1490439373 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1146913 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6043176429 -598.6043176429 0.015700543 0.006836308 2 1 0 -598.6046633617 -0.0003457188 0.003263943 0.001814968 3 2 0 -598.6047163417 -0.0000529800 0.001191790 0.000981883 4 3 0 -598.6047236528 -0.0000073111 0.000612108 0.000249885 5 4 0 -598.6047249515 -0.0000012987 0.000160999 0.000074539 6 5 0 -598.6047250183 -0.0000000668 0.000033305 0.000040046 7 6 0 -598.6047250232 -0.0000000049 0.000018638 0.000007516 8 7 0 -598.6047250235 -0.0000000003 0.000006508 0.000001641 9 8 0 -598.6047250236 0.0000000000 0.000001451 0.000000269 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6047250236 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.9 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.003813903 2 C 0.000000000 0.000000000 -0.008293063 3 H -0.000499335 -0.000288291 0.000104729 4 H 0.000499334 -0.000288291 0.000104729 5 H 0.000000000 0.000576582 0.000104729 6 F 0.000000000 0.000000000 0.004164973 CURRENT OPTIMIZATION POINT : ENERGY = -598.6047250 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0010425 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 4.575 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0075229 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1089134005 C 6.0 0.0000000000 0.0000000000 0.0810623140 H 1.0 0.0000001892 1.0421377109 -0.1276073388 F 9.0 0.0000000000 0.0000000000 -2.1491661159 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1146819 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6047273515 -598.6047273515 0.000290050 0.000495385 2 1 0 -598.6047282689 -0.0000009175 0.000095921 0.000114189 3 2 0 -598.6047283323 -0.0000000634 0.000037680 0.000031385 4 3 0 -598.6047283411 -0.0000000087 0.000012348 0.000012136 5 4 0 -598.6047283427 -0.0000000017 0.000007801 0.000005224 6 5 0 -598.6047283430 -0.0000000002 0.000002323 0.000001961 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6047283430 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 15.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 15.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.004217306 2 C 0.000000000 0.000000000 -0.008231251 3 H -0.000114504 -0.000066109 -0.000094895 4 H 0.000114504 -0.000066109 -0.000094895 5 H 0.000000000 0.000132218 -0.000094895 6 F 0.000000000 0.000000000 0.004298631 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 4.575 LINEAR INTERPOLATION GIVES ANGLE 4.627 CURRENT OPTIMIZATION POINT : ENERGY = -598.6047283 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000483 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.112 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0001256 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 4.627 ENERGY WAS LOWERED BY 0.0000033194 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19984 SQRT(AMU)-BOHR) 1 POINT 3 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.59768 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6047283 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1089134005 C 6.0 0.0000000000 0.0000000000 0.0810623140 H 1.0 -0.9025178265 -0.5210686916 -0.1276073388 H 1.0 0.9025176373 -0.5210690193 -0.1276073388 H 1.0 0.0000001892 1.0421377109 -0.1276073388 F 9.0 0.0000000000 0.0000000000 -2.1491661159 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1089134005 C 6.0 0.0000000000 0.0000000000 0.0810623140 H 1.0 0.0000001892 1.0421377109 -0.1276073388 F 9.0 0.0000000000 0.0000000000 -2.1491661159 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 2.0278511 * 2.4674027 * 2.4674027 * 2.4674027 * 2 C 2.0278511 * 0.0000000 1.0628236 * 1.0628236 * 1.0628236 * 3 H 2.4674027 * 1.0628236 * 0.0000000 1.8050355 * 1.8050355 * 4 H 2.4674027 * 1.0628236 * 1.8050355 * 0.0000000 1.8050355 * 5 H 2.4674027 * 1.0628236 * 1.8050355 * 1.8050355 * 0.0000000 6 F 4.2580795 2.2302284 * 2.2743682 * 2.2743682 * 2.2743682 * 6 F 1 CL 4.2580795 2 C 2.2302284 * 3 H 2.2743682 * 4 H 2.2743682 * 5 H 2.2743682 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0042219205 C 0.0000000000 0.0000000000 -0.0082305443 H -0.0001101021 -0.0000635671 -0.0000971788 H 0.0001101018 -0.0000635677 -0.0000971788 H 0.0000000003 0.0001271348 -0.0000971788 F 0.0000000000 0.0000000000 0.0043001601 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.5060376552 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1089134005 C 6.0 0.0000000000 0.0000000000 0.0810623140 H 1.0 0.0000001892 1.0421377109 -0.1276073388 F 9.0 0.0000000000 0.0000000000 -2.1491661159 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 0.597677 NEXTPT= 4 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.035852184E-16,-6.839255870E-17, 4.221920471E-03 GA( 4)=-1.104908996E-15,-7.295206262E-16,-8.230544349E-03 GA( 7)=-1.101020984E-04,-6.356708997E-05,-9.717875023E-05 GA( 10)= 1.101017640E-04,-6.356766925E-05,-9.717875023E-05 GA( 13)= 3.344448772E-10, 1.271347592E-04,-9.717875023E-05 GA( 16)=-5.969912527E-17,-2.938704982E-17, 4.300160105E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1041552405 C 6.0 0.0000000000 0.0000000000 0.1081078080 H 1.0 0.0000001761 1.0371534809 -0.1238295289 F 9.0 0.0000000000 0.0000000000 -2.1580921653 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1145823 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6048386843 -598.6048386843 0.015160765 0.006859720 2 1 0 -598.6052197064 -0.0003810222 0.002964612 0.002151943 3 2 0 -598.6052752064 -0.0000554999 0.001248266 0.001065329 4 3 0 -598.6052834678 -0.0000082615 0.000610619 0.000272021 5 4 0 -598.6052848946 -0.0000014267 0.000168326 0.000083173 6 5 0 -598.6052849739 -0.0000000793 0.000034948 0.000042930 7 6 0 -598.6052849803 -0.0000000065 0.000019471 0.000008116 8 7 0 -598.6052849807 -0.0000000004 0.000007196 0.000001585 9 8 0 -598.6052849807 0.0000000000 0.000001574 0.000000295 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6052849807 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.004477522 2 C 0.000000000 0.000000000 -0.008815965 3 H 0.000571948 0.000330215 -0.000252723 4 H -0.000571948 0.000330214 -0.000252723 5 H 0.000000000 -0.000660429 -0.000252723 6 F 0.000000000 0.000000000 0.005096612 CURRENT OPTIMIZATION POINT : ENERGY = -598.6052850 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0014015 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 4.045 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0060995 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1042922741 C 6.0 0.0000000000 0.0000000000 0.1079441892 H 1.0 0.0000001763 1.0383379034 -0.1224124901 F 9.0 0.0000000000 0.0000000000 -2.1584665582 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1145654 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6052876656 -598.6052876656 0.000336099 0.000424000 2 1 0 -598.6052884546 -0.0000007890 0.000071695 0.000136750 3 2 0 -598.6052885099 -0.0000000553 0.000030015 0.000032334 4 3 0 -598.6052885198 -0.0000000099 0.000010983 0.000011575 5 4 0 -598.6052885210 -0.0000000011 0.000007160 0.000004506 6 5 0 -598.6052885212 -0.0000000002 0.000002187 0.000001840 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6052885212 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 19.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.004251392 2 C 0.000000000 0.000000000 -0.008660133 3 H -0.000048125 -0.000027785 -0.000189709 4 H 0.000048125 -0.000027785 -0.000189709 5 H 0.000000000 0.000055570 -0.000189709 6 F 0.000000000 0.000000000 0.004977867 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 4.045 LINEAR INTERPOLATION GIVES ANGLE 4.155 CURRENT OPTIMIZATION POINT : ENERGY = -598.6052885 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000309 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.057 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000821 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 4.155 ENERGY WAS LOWERED BY 0.0000035404 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19987 SQRT(AMU)-BOHR) 1 POINT 4 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.79755 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6052885 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1042922741 C 6.0 0.0000000000 0.0000000000 0.1079441892 H 1.0 -0.8992270902 -0.5191687990 -0.1224124901 H 1.0 0.8992269139 -0.5191691044 -0.1224124901 H 1.0 0.0000001763 1.0383379034 -0.1224124901 F 9.0 0.0000000000 0.0000000000 -2.1584665582 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1042922741 C 6.0 0.0000000000 0.0000000000 0.1079441892 H 1.0 0.0000001763 1.0383379034 -0.1224124901 F 9.0 0.0000000000 0.0000000000 -2.1584665582 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.9963481 * 2.4569004 * 2.4569004 * 2.4569004 * 2 C 1.9963481 * 0.0000000 1.0635835 * 1.0635835 * 1.0635835 * 3 H 2.4569004 * 1.0635835 * 0.0000000 1.7984540 * 1.7984540 * 4 H 2.4569004 * 1.0635835 * 1.7984540 * 0.0000000 1.7984540 * 5 H 2.4569004 * 1.0635835 * 1.7984540 * 1.7984540 * 0.0000000 6 F 4.2627588 2.2664107 * 2.2855331 * 2.2855331 * 2.2855331 * 6 F 1 CL 4.2627588 2 C 2.2664107 * 3 H 2.2855331 * 4 H 2.2855331 * 5 H 2.2855331 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0042452785 C 0.0000000000 0.0000000000 -0.0086559196 H -0.0000648898 -0.0000374638 -0.0001880051 H 0.0000648895 -0.0000374644 -0.0001880051 H 0.0000000004 0.0000749281 -0.0001880051 F 0.0000000000 0.0000000000 0.0049746563 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.7135264529 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1042922741 C 6.0 0.0000000000 0.0000000000 0.1079441892 H 1.0 0.0000001763 1.0383379034 -0.1224124901 F 9.0 0.0000000000 0.0000000000 -2.1584665582 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 0.797546 NEXTPT= 5 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.386139014E-16,-9.205658318E-17, 4.245278501E-03 GA( 4)=-1.392964040E-15,-1.228446597E-15,-8.655919565E-03 GA( 7)=-6.488983827E-05,-3.746375242E-05,-1.880050741E-04 GA( 10)= 6.488948045E-05,-3.746437218E-05,-1.880050741E-04 GA( 13)= 3.578212471E-10, 7.492812460E-05,-1.880050741E-04 GA( 16)=-6.862355981E-17,-4.584517756E-17, 4.974656267E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0998047298 C 6.0 0.0000000000 0.0000000000 0.1346252132 H 1.0 0.0000001632 1.0356195066 -0.1154728985 F 9.0 0.0000000000 0.0000000000 -2.1681636750 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 20.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1144145 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 20.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6054486631 -598.6054486631 0.014609384 0.005899529 2 1 0 -598.6057883185 -0.0003396554 0.002759867 0.001907159 3 2 0 -598.6058371750 -0.0000488566 0.001118196 0.000976251 4 3 0 -598.6058438126 -0.0000066376 0.000557474 0.000261966 5 4 0 -598.6058449921 -0.0000011794 0.000151301 0.000062823 6 5 0 -598.6058450507 -0.0000000586 0.000030679 0.000027127 7 6 0 -598.6058450541 -0.0000000035 0.000015755 0.000008012 8 7 0 -598.6058450544 -0.0000000003 0.000006543 0.000001562 9 8 0 -598.6058450544 0.0000000000 0.000001499 0.000000215 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6058450544 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 20.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.003185742 2 C 0.000000000 0.000000000 -0.007487183 3 H -0.000693684 -0.000400498 -0.000333334 4 H 0.000693684 -0.000400499 -0.000333334 5 H 0.000000000 0.000800998 -0.000333334 6 F 0.000000000 0.000000000 0.005301442 CURRENT OPTIMIZATION POINT : ENERGY = -598.6058451 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0013165 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 4.390 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0032306 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1002091861 C 6.0 0.0000000000 0.0000000000 0.1343666856 H 1.0 0.0000001631 1.0348069867 -0.1151505872 F 9.0 0.0000000000 0.0000000000 -2.1687961252 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1143984 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 22.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6058469237 -598.6058469237 0.000324447 0.000410213 2 1 0 -598.6058475412 -0.0000006175 0.000094102 0.000090311 3 2 0 -598.6058475967 -0.0000000555 0.000037115 0.000041854 4 3 0 -598.6058476079 -0.0000000112 0.000019713 0.000012470 5 4 0 -598.6058476096 -0.0000000018 0.000008113 0.000003498 6 5 0 -598.6058476098 -0.0000000002 0.000002007 0.000001645 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6058476098 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 22.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 22.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 23.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.003269423 2 C 0.000000000 0.000000000 -0.007984576 3 H -0.000080679 -0.000046579 -0.000166454 4 H 0.000080678 -0.000046580 -0.000166454 5 H 0.000000000 0.000093159 -0.000166454 6 F 0.000000000 0.000000000 0.005214517 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 4.390 LINEAR INTERPOLATION GIVES ANGLE 4.216 CURRENT OPTIMIZATION POINT : ENERGY = -598.6058476 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000572 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.239 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0003984 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 4.216 ENERGY WAS LOWERED BY 0.0000025554 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19986 SQRT(AMU)-BOHR) 1 POINT 5 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 0.99741 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6058476 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1002091861 C 6.0 0.0000000000 0.0000000000 0.1343666856 H 1.0 -0.8961692200 -0.5174033521 -0.1151505872 H 1.0 0.8961690569 -0.5174036345 -0.1151505872 H 1.0 0.0000001631 1.0348069867 -0.1151505872 F 9.0 0.0000000000 0.0000000000 -2.1687961252 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1002091861 C 6.0 0.0000000000 0.0000000000 0.1343666856 H 1.0 0.0000001631 1.0348069867 -0.1151505872 F 9.0 0.0000000000 0.0000000000 -2.1687961252 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.9658425 * 2.4451267 * 2.4451267 * 2.4451267 * 2 C 1.9658425 * 0.0000000 1.0644644 * 1.0644644 * 1.0644644 * 3 H 2.4451267 * 1.0644644 * 0.0000000 1.7923383 * 1.7923383 * 4 H 2.4451267 * 1.0644644 * 1.7923383 * 0.0000000 1.7923383 * 5 H 2.4451267 * 1.0644644 * 1.7923383 * 1.7923383 * 0.0000000 6 F 4.2690053 2.3031628 * 2.2996273 * 2.2996273 * 2.2996273 * 6 F 1 CL 4.2690053 2 C 2.3031628 * 3 H 2.2996273 * 4 H 2.2996273 * 5 H 2.2996273 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0032661117 C 0.0000000000 0.0000000000 -0.0079648948 H -0.0001049344 -0.0000605835 -0.0001730577 H 0.0001049341 -0.0000605841 -0.0001730577 H 0.0000000004 0.0001211676 -0.0001730577 F 0.0000000000 0.0000000000 0.0052179561 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.9142830415 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1002091861 C 6.0 0.0000000000 0.0000000000 0.1343666856 H 1.0 0.0000001631 1.0348069867 -0.1151505872 F 9.0 0.0000000000 0.0000000000 -2.1687961252 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 0.997410 NEXTPT= 6 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.373814567E-16,-8.992192638E-17, 3.266111737E-03 GA( 4)=-1.104908996E-15,-7.295206262E-16,-7.964894768E-03 GA( 7)=-1.049344109E-04,-6.058350371E-05,-1.730576712E-04 GA( 10)= 1.049340587E-04,-6.058411373E-05,-1.730576712E-04 GA( 13)= 3.521972770E-10, 1.211676174E-04,-1.730576712E-04 GA( 16)=-5.330011523E-17,-5.384673781E-17, 5.217956092E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964981244 C 6.0 0.0000000000 0.0000000000 0.1606353407 H 1.0 0.0000001492 1.0300828678 -0.1083700935 F 9.0 0.0000000000 0.0000000000 -2.1796366673 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1141756 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 24.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6059586010 -598.6059586010 0.014283058 0.005132319 2 1 0 -598.6062802410 -0.0003216400 0.002422993 0.002063748 3 2 0 -598.6063242647 -0.0000440237 0.001090665 0.001008577 4 3 0 -598.6063310941 -0.0000068294 0.000526930 0.000256406 5 4 0 -598.6063322096 -0.0000011154 0.000143485 0.000061765 6 5 0 -598.6063322669 -0.0000000574 0.000030058 0.000026164 7 6 0 -598.6063322709 -0.0000000039 0.000015440 0.000008288 8 7 0 -598.6063322712 -0.0000000003 0.000006879 0.000001523 9 8 0 -598.6063322712 0.0000000000 0.000001462 0.000000220 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6063322712 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 24.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.001594200 2 C 0.000000000 0.000000000 -0.006225459 3 H 0.000466041 0.000269069 -0.000209601 4 H -0.000466041 0.000269068 -0.000209601 5 H 0.000000000 -0.000538137 -0.000209601 6 F 0.000000000 0.000000000 0.005260062 CURRENT OPTIMIZATION POINT : ENERGY = -598.6063323 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0011437 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 8.571 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0058431 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0972970769 C 6.0 0.0000000000 0.0000000000 0.1599582662 H 1.0 0.0000001494 1.0312122400 -0.1073403609 F 9.0 0.0000000000 0.0000000000 -2.1808434493 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1141186 77 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 25.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6063350840 -598.6063350840 0.000472377 0.000429921 2 1 0 -598.6063362229 -0.0000011389 0.000108285 0.000174398 3 2 0 -598.6063363380 -0.0000001151 0.000057394 0.000055942 4 3 0 -598.6063363606 -0.0000000226 0.000025822 0.000015677 5 4 0 -598.6063363639 -0.0000000033 0.000009796 0.000005563 6 5 0 -598.6063363642 -0.0000000003 0.000003186 0.000002084 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6063363642 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 26.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 26.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 27.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.0 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.001638491 2 C 0.000000000 0.000000000 -0.006201647 3 H -0.000049621 -0.000028648 -0.000178530 4 H 0.000049620 -0.000028649 -0.000178530 5 H 0.000000000 0.000057297 -0.000178530 6 F 0.000000000 0.000000000 0.005098746 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 8.571 LINEAR INTERPOLATION GIVES ANGLE 8.067 CURRENT OPTIMIZATION POINT : ENERGY = -598.6063364 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000363 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.326 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0002182 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 8.067 ENERGY WAS LOWERED BY 0.0000040930 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19950 SQRT(AMU)-BOHR) 1 POINT 6 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 1.19691 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6063364 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0972970769 C 6.0 0.0000000000 0.0000000000 0.1599582662 H 1.0 -0.8930560713 -0.5156059906 -0.1073403609 H 1.0 0.8930559219 -0.5156062494 -0.1073403609 H 1.0 0.0000001494 1.0312122400 -0.1073403609 F 9.0 0.0000000000 0.0000000000 -2.1808434493 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0972970769 C 6.0 0.0000000000 0.0000000000 0.1599582662 H 1.0 0.0000001494 1.0312122400 -0.1073403609 F 9.0 0.0000000000 0.0000000000 -2.1808434493 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.9373388 * 2.4338909 * 2.4338909 * 2.4338909 * 2 C 1.9373388 * 0.0000000 1.0652921 * 1.0652921 * 1.0652921 * 3 H 2.4338909 * 1.0652921 * 0.0000000 1.7861120 * 1.7861120 * 4 H 2.4338909 * 1.0652921 * 1.7861120 * 0.0000000 1.7861120 * 5 H 2.4338909 * 1.0652921 * 1.7861120 * 1.7861120 * 0.0000000 6 F 4.2781405 2.3408017 * 2.3157750 * 2.3157750 * 2.3157750 * 6 F 1 CL 4.2781405 2 C 2.3408017 * 3 H 2.3157750 * 4 H 2.3157750 * 5 H 2.3157750 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0016358836 C 0.0000000000 0.0000000000 -0.0062030484 H -0.0000192669 -0.0000111233 -0.0001803589 H 0.0000192665 -0.0000111240 -0.0001803589 H 0.0000000004 0.0000222473 -0.0001803589 F 0.0000000000 0.0000000000 0.0051082415 THE NUCLEAR REPULSION AT THE IRC POINT IS 86.0820191697 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0972970769 C 6.0 0.0000000000 0.0000000000 0.1599582662 H 1.0 0.0000001494 1.0312122400 -0.1073403609 F 9.0 0.0000000000 0.0000000000 -2.1808434493 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 1.196915 NEXTPT= 7 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.360811458E-16,-8.984812596E-17, 1.635883563E-03 GA( 4)=-1.383541236E-15,-1.212125822E-15,-6.203048364E-03 GA( 7)=-1.926692561E-05,-1.112332777E-05,-1.803588921E-04 GA( 10)= 1.926654722E-05,-1.112398315E-05,-1.803588921E-04 GA( 13)= 3.783849582E-10, 2.224731091E-05,-1.803588921E-04 GA( 16)=-7.830867080E-17,-6.161972819E-17, 5.108241450E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0949786465 C 6.0 0.0000000000 0.0000000000 0.1850953087 H 1.0 0.0000001312 1.0300733239 -0.0987125055 F 9.0 0.0000000000 0.0000000000 -2.1938265303 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 27.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1136783 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 27.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6063731873 -598.6063731873 0.014102396 0.004734796 2 1 0 -598.6066456762 -0.0002724889 0.002321677 0.001613852 3 2 0 -598.6066824229 -0.0000367468 0.000929385 0.000837464 4 3 0 -598.6066870830 -0.0000046600 0.000440512 0.000237562 5 4 0 -598.6066879220 -0.0000008390 0.000125353 0.000056771 6 5 0 -598.6066879631 -0.0000000411 0.000026238 0.000016931 7 6 0 -598.6066879649 -0.0000000018 0.000011805 0.000005957 8 7 0 -598.6066879651 -0.0000000001 0.000005173 0.000001660 9 8 0 -598.6066879651 0.0000000000 0.000001364 0.000000231 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6066879651 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 27.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 27.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 28.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000937466 2 C 0.000000000 0.000000000 -0.002176717 3 H -0.001574008 -0.000908753 -0.000557196 4 H 0.001574007 -0.000908754 -0.000557196 5 H 0.000000001 0.001817507 -0.000557196 6 F 0.000000000 0.000000000 0.004785771 CURRENT OPTIMIZATION POINT : ENERGY = -598.6066880 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0032785 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 21.547 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0105885 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0972280698 C 6.0 0.0000000000 0.0000000000 0.1823628730 H 1.0 0.0000001309 1.0279938140 -0.0986437296 F 9.0 0.0000000000 0.0000000000 -2.1962519167 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 28.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1135865 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 29.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6066921060 -598.6066921060 0.001454160 0.001291301 2 1 0 -598.6067030335 -0.0000109275 0.000445006 0.000330514 3 2 0 -598.6067042079 -0.0000011744 0.000129248 0.000123958 4 3 0 -598.6067043769 -0.0000001689 0.000104258 0.000064200 5 4 0 -598.6067044130 -0.0000000361 0.000032872 0.000012157 6 5 0 -598.6067044158 -0.0000000028 0.000005918 0.000005586 7 6 0 -598.6067044160 -0.0000000002 0.000001618 0.000001245 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6067044160 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 29.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 29.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 29.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 30.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000052397 2 C 0.000000000 0.000000000 -0.004215703 3 H 0.000183426 0.000105902 -0.000073943 4 H -0.000183427 0.000105901 -0.000073943 5 H 0.000000000 -0.000211803 -0.000073943 6 F 0.000000000 0.000000000 0.004489928 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 21.547 LINEAR INTERPOLATION GIVES ANGLE 16.423 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -598.6067044 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0005943 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 8.021 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0033141 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0963661124 C 6.0 0.0000000000 0.0000000000 0.1835336380 H 1.0 0.0000001309 1.0280721745 -0.0983222457 F 9.0 0.0000000000 0.0000000000 -2.1954560350 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 30.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 30.6 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1136284 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 31.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6067051433 -598.6067051433 0.000442206 0.000311731 2 1 0 -598.6067061846 -0.0000010413 0.000136892 0.000099211 3 2 0 -598.6067063185 -0.0000001339 0.000056635 0.000041886 4 3 0 -598.6067063329 -0.0000000144 0.000028071 0.000012227 5 4 0 -598.6067063354 -0.0000000025 0.000008282 0.000003983 6 5 0 -598.6067063355 -0.0000000001 0.000001476 0.000000848 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6067063355 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 31.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 31.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.96 TOTAL CPU TIME = 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.2 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000420439 2 C 0.000000000 0.000000000 -0.003838283 3 H 0.000002484 0.000001435 -0.000106694 4 H -0.000002484 0.000001434 -0.000106694 5 H 0.000000000 -0.000002868 -0.000106694 6 F 0.000000000 0.000000000 0.004578805 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 8.021 LINEAR INTERPOLATION GIVES ANGLE 7.353 CURRENT OPTIMIZATION POINT : ENERGY = -598.6067063 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0001477 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.719 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0009170 BOHR CONSTRAINED OPTIMIZATION POINT 4 FOR PATH POINT 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964991697 C 6.0 0.0000000000 0.0000000000 0.1834010202 H 1.0 0.0000001309 1.0282740630 -0.0985225622 F 9.0 0.0000000000 0.0000000000 -2.1955852983 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 32.2 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1136187 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 32.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6067063254 -598.6067063254 0.000090079 0.000100855 2 1 0 -598.6067063569 -0.0000000316 0.000019970 0.000032740 3 2 0 -598.6067063601 -0.0000000032 0.000005669 0.000007017 4 3 0 -598.6067063605 -0.0000000004 0.000001928 0.000001467 ----------------- 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 RHF ENERGY IS -598.6067063605 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 32.9 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 33.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.9 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000349179 2 C 0.000000000 0.000000000 -0.003740319 3 H -0.000135049 -0.000077970 -0.000161607 4 H 0.000135049 -0.000077971 -0.000161607 5 H 0.000000000 0.000155941 -0.000161607 6 F 0.000000000 0.000000000 0.004574321 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.719 LINEAR INTERPOLATION GIVES ANGLE 0.379 CURRENT OPTIMIZATION POINT : ENERGY = -598.6067064 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0001594 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.028 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000342 BOHR CONSTRAINED OPTIMIZATION POINT 5 FOR PATH POINT 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964730893 C 6.0 0.0000000000 0.0000000000 0.1834196119 H 1.0 0.0000001309 1.0281715947 -0.0984485921 F 9.0 0.0000000000 0.0000000000 -2.1955608090 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 33.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 33.9 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1136205 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 34.4 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6067063845 -598.6067063845 0.000037156 0.000049419 2 1 0 -598.6067063913 -0.0000000068 0.000007828 0.000014220 3 2 0 -598.6067063919 -0.0000000006 0.000003491 0.000004652 ----------------- 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 RHF ENERGY IS -598.6067063919 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 34.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 34.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 34.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000366050 2 C 0.000000000 0.000000000 -0.003801233 3 H -0.000061472 -0.000035490 -0.000135223 4 H 0.000061471 -0.000035491 -0.000135223 5 H 0.000000000 0.000070981 -0.000135223 6 F 0.000000000 0.000000000 0.004572954 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.028 LINEAR INTERPOLATION GIVES ANGLE 0.030 CURRENT OPTIMIZATION POINT : ENERGY = -598.6067064 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000011 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.002 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000033 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 14.570 ENERGY WAS LOWERED BY 0.0000184269 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19839 SQRT(AMU)-BOHR) 1 POINT 7 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 1.39530 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6067064 HARTREE 5 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964730893 C 6.0 0.0000000000 0.0000000000 0.1834196119 H 1.0 -0.8904227859 -0.5140856840 -0.0984485921 H 1.0 0.8904226550 -0.5140859107 -0.0984485921 H 1.0 0.0000001309 1.0281715947 -0.0984485921 F 9.0 0.0000000000 0.0000000000 -2.1955608090 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964730893 C 6.0 0.0000000000 0.0000000000 0.1834196119 H 1.0 0.0000001309 1.0281715947 -0.0984485921 F 9.0 0.0000000000 0.0000000000 -2.1955608090 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.9130535 * 2.4238024 * 2.4238024 * 2.4238024 * 2 C 1.9130535 * 0.0000000 1.0661081 * 1.0661081 * 1.0661081 * 3 H 2.4238024 * 1.0661081 * 0.0000000 1.7808454 * 1.7808454 * 4 H 2.4238024 * 1.0661081 * 1.7808454 * 0.0000000 1.7808454 * 5 H 2.4238024 * 1.0661081 * 1.7808454 * 1.7808454 * 0.0000000 6 F 4.2920339 2.3789804 * 2.3355977 * 2.3355977 * 2.3355977 * 6 F 1 CL 4.2920339 2 C 2.3789804 * 3 H 2.3355977 * 4 H 2.3355977 * 5 H 2.3355977 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 -0.0003659399 C 0.0000000000 0.0000000000 -0.0038012220 H -0.0000614015 -0.0000354496 -0.0001352641 H 0.0000614010 -0.0000354505 -0.0001352641 H 0.0000000005 0.0000709001 -0.0001352641 F 0.0000000000 0.0000000000 0.0045729542 THE NUCLEAR REPULSION AT THE IRC POINT IS 86.1681020109 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0964730893 C 6.0 0.0000000000 0.0000000000 0.1834196119 H 1.0 0.0000001309 1.0281715947 -0.0984485921 F 9.0 0.0000000000 0.0000000000 -2.1955608090 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 1.395300 NEXTPT= 8 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.022343092E-16,-6.605271537E-17,-3.659399407E-04 GA( 4)=-1.090201486E-15,-7.040464709E-16,-3.801222049E-03 GA( 7)=-6.140150554E-05,-3.544961623E-05,-1.352640967E-04 GA( 10)= 6.140102098E-05,-3.545045552E-05,-1.352640967E-04 GA( 13)= 4.845627584E-10, 7.090007174E-05,-1.352640967E-04 GA( 16)=-5.936275625E-17,-2.880444159E-17, 4.572954174E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0971914168 C 6.0 0.0000000000 0.0000000000 0.2051595265 H 1.0 0.0000000979 1.0233433167 -0.0892378819 F 9.0 0.0000000000 0.0000000000 -2.2120804321 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 35.5 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1127968 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 35.9 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 35.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6067376829 -598.6067376829 0.013710140 0.003938318 2 1 0 -598.6069121324 -0.0001744496 0.001770634 0.001671988 3 2 0 -598.6069340108 -0.0000218784 0.000826397 0.000783317 4 3 0 -598.6069380717 -0.0000040609 0.000351791 0.000184892 5 4 0 -598.6069386284 -0.0000005568 0.000096227 0.000045419 6 5 0 -598.6069386590 -0.0000000306 0.000022128 0.000023020 7 6 0 -598.6069386613 -0.0000000023 0.000012580 0.000006390 8 7 0 -598.6069386615 -0.0000000002 0.000005964 0.000001321 9 8 0 -598.6069386615 0.0000000000 0.000001176 0.000000160 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6069386615 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 36.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.3 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 36.3 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 36.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 37.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.2 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.002500274 2 C 0.000000000 0.000000000 -0.001972883 3 H 0.001305609 0.000753795 0.000214673 4 H -0.001305610 0.000753794 0.000214673 5 H 0.000000001 -0.001507588 0.000214673 6 F 0.000000000 0.000000000 0.003829138 CURRENT OPTIMIZATION POINT : ENERGY = -598.6069387 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0027575 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 156.420 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0614753 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0989383836 C 6.0 0.0000000000 0.0000000000 0.1811141695 H 1.0 0.0000000985 1.0282725993 -0.0979145787 F 9.0 0.0000000000 0.0000000000 -2.1987272739 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 37.2 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1129742 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 37.7 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 37.7 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6064412721 -598.6064412721 0.013200701 0.004528549 2 1 0 -598.6066775357 -0.0002362636 0.002005424 0.001849282 3 2 0 -598.6067079730 -0.0000304373 0.000941145 0.000898889 4 3 0 -598.6067132220 -0.0000052490 0.000432242 0.000218342 5 4 0 -598.6067140235 -0.0000008015 0.000124128 0.000055800 6 5 0 -598.6067140648 -0.0000000413 0.000025507 0.000017385 7 6 0 -598.6067140670 -0.0000000022 0.000010376 0.000006360 8 7 0 -598.6067140671 -0.0000000001 0.000005434 0.000001699 9 8 0 -598.6067140671 0.0000000000 0.000001179 0.000000222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6067140671 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 38.0 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 38.1 ( 0.6 MIN) TOTAL WALL CLOCK TIME= 38.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 39.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.0 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.000404511 2 C 0.000000000 0.000000000 -0.004817411 3 H 0.000289305 0.000167031 0.000057481 4 H -0.000289305 0.000167030 0.000057481 5 H 0.000000001 -0.000334061 0.000057481 6 F 0.000000000 0.000000000 0.004240456 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 156.420 LINEAR INTERPOLATION GIVES ANGLE 87.670 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -598.6067141 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0008859 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 139.456 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0558682 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0989845323 C 6.0 0.0000000000 0.0000000000 0.2025182410 H 1.0 0.0000000981 1.0252099074 -0.0904139462 F 9.0 0.0000000000 0.0000000000 -2.2135253938 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 39.0 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1127034 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 39.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6067506269 -598.6067506269 0.012975108 0.003880626 2 1 0 -598.6069295161 -0.0001788892 0.001839981 0.001511840 3 2 0 -598.6069526741 -0.0000231580 0.000786736 0.000741733 4 3 0 -598.6069562410 -0.0000035670 0.000348944 0.000192120 5 4 0 -598.6069568106 -0.0000005696 0.000098603 0.000045253 6 5 0 -598.6069568397 -0.0000000291 0.000022259 0.000019744 7 6 0 -598.6069568415 -0.0000000018 0.000011390 0.000006133 8 7 0 -598.6069568416 -0.0000000001 0.000005388 0.000001354 9 8 0 -598.6069568416 0.0000000000 0.000001167 0.000000170 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6069568416 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 39.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 39.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 39.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.95 TOTAL CPU TIME = 40.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001615578 2 C 0.000000000 0.000000000 -0.001828517 3 H 0.000331803 0.000191567 -0.000086910 4 H -0.000331804 0.000191566 -0.000086910 5 H 0.000000001 -0.000383134 -0.000086910 6 F 0.000000000 0.000000000 0.003704825 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 139.456 LINEAR INTERPOLATION GIVES ANGLE 112.213 INTERPOLATION TOO FAR FROM END POINTS. ACUT = 5.000 SKIPPING INTERPOLATION THIS STEP CURRENT OPTIMIZATION POINT : ENERGY = -598.6069568 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0006819 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 2.139 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0023994 BOHR CONSTRAINED OPTIMIZATION POINT 4 FOR PATH POINT 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0991253626 C 6.0 0.0000000000 0.0000000000 0.2021600310 H 1.0 0.0000000981 1.0257458905 -0.0899699508 F 9.0 0.0000000000 0.0000000000 -2.2136290111 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 40.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 40.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1126951 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 41.3 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6069574533 -598.6069574533 0.000220361 0.000200396 2 1 0 -598.6069576752 -0.0000002219 0.000047973 0.000079777 3 2 0 -598.6069576967 -0.0000000215 0.000023789 0.000024241 4 3 0 -598.6069577008 -0.0000000042 0.000009720 0.000007136 5 4 0 -598.6069577014 -0.0000000006 0.000003441 0.000001896 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6069577014 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 41.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 41.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 41.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 42.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001634872 2 C 0.000000000 0.000000000 -0.001835574 3 H 0.000095535 0.000055158 -0.000068338 4 H -0.000095536 0.000055157 -0.000068338 5 H 0.000000001 -0.000110315 -0.000068338 6 F 0.000000000 0.000000000 0.003675461 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 2.139 LINEAR INTERPOLATION GIVES ANGLE 2.863 CURRENT OPTIMIZATION POINT : ENERGY = -598.6069577 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0001916 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.257 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0003615 BOHR CONSTRAINED OPTIMIZATION POINT 5 FOR PATH POINT 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0991927133 C 6.0 0.0000000000 0.0000000000 0.2020166178 H 1.0 0.0000000982 1.0259333459 -0.0899298910 F 9.0 0.0000000000 0.0000000000 -2.2136687691 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 42.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1126888 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 42.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 42.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6069577373 -598.6069577373 0.000081498 0.000072169 2 1 0 -598.6069577624 -0.0000000250 0.000017829 0.000028533 3 2 0 -598.6069577650 -0.0000000026 0.000008253 0.000008586 4 3 0 -598.6069577655 -0.0000000005 0.000003308 0.000002297 ----------------- 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 RHF ENERGY IS -598.6069577655 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 43.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 43.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 43.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 44.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001616698 2 C 0.000000000 0.000000000 -0.001812707 3 H 0.000000339 0.000000196 -0.000079655 4 H -0.000000340 0.000000195 -0.000079655 5 H 0.000000001 -0.000000392 -0.000079655 6 F 0.000000000 0.000000000 0.003668370 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.257 LINEAR INTERPOLATION GIVES ANGLE 0.231 CURRENT OPTIMIZATION POINT : ENERGY = -598.6069578 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000068 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.021 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000095 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 19.697 ENERGY WAS LOWERED BY 0.0000191040 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19705 SQRT(AMU)-BOHR) 1 POINT 8 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 1.59235 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6069578 HARTREE 5 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0991927133 C 6.0 0.0000000000 0.0000000000 0.2020166178 H 1.0 -0.8884843893 -0.5129665880 -0.0899298910 H 1.0 0.8884842911 -0.5129667580 -0.0899298910 H 1.0 0.0000000982 1.0259333459 -0.0899298910 F 9.0 0.0000000000 0.0000000000 -2.2136687691 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0991927133 C 6.0 0.0000000000 0.0000000000 0.2020166178 H 1.0 0.0000000982 1.0259333459 -0.0899298910 F 9.0 0.0000000000 0.0000000000 -2.2136687691 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.8971761 * 2.4176015 * 2.4176015 * 2.4176015 * 2 C 1.8971761 * 0.0000000 1.0666640 * 1.0666640 * 1.0666640 * 3 H 2.4176015 * 1.0666640 * 0.0000000 1.7769687 * 1.7769687 * 4 H 2.4176015 * 1.0666640 * 1.7769687 * 0.0000000 1.7769687 * 5 H 2.4176015 * 1.0666640 * 1.7769687 * 1.7769687 * 0.0000000 6 F 4.3128615 2.4156854 * 2.3585602 * 2.3585602 * 2.3585602 * 6 F 1 CL 4.3128615 2 C 2.4156854 * 3 H 2.3585602 * 4 H 2.3585602 * 5 H 2.3585602 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 -0.0016192458 C 0.0000000000 0.0000000000 -0.0018153112 H 0.0000019126 0.0000011050 -0.0000778398 H -0.0000019132 0.0000011039 -0.0000778398 H 0.0000000007 -0.0000022088 -0.0000778398 F 0.0000000000 0.0000000000 0.0036680766 THE NUCLEAR REPULSION AT THE IRC POINT IS 86.0969116120 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.0991927133 C 6.0 0.0000000000 0.0000000000 0.2020166178 H 1.0 0.0000000982 1.0259333459 -0.0899298910 F 9.0 0.0000000000 0.0000000000 -2.2136687691 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 1.592353 NEXTPT= 9 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.080473622E-16,-7.612121853E-17,-1.619245759E-03 GA( 4)=-1.441830621E-15,-1.313085999E-15,-1.815311217E-03 GA( 7)= 1.912589448E-06, 1.104986624E-06,-7.783984994E-05 GA( 10)=-1.913241211E-06, 1.103857737E-06,-7.783984994E-05 GA( 13)= 6.517631809E-10,-2.208844361E-06,-7.783984994E-05 GA( 16)=-7.734290024E-17,-2.164828001E-17, 3.668076609E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1039154468 C 6.0 0.0000000000 0.0000000000 0.2174543194 H 1.0 0.0000000322 1.0261563524 -0.0820378142 F 9.0 0.0000000000 0.0000000000 -2.2333684535 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 44.1 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1105265 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 44.5 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.5 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6070404702 -598.6070404702 0.012312331 0.002457976 2 1 0 -598.6071088174 -0.0000683472 0.001575394 0.000712483 3 2 0 -598.6071172314 -0.0000084139 0.000434332 0.000400643 4 3 0 -598.6071182880 -0.0000010567 0.000240951 0.000120554 5 4 0 -598.6071184802 -0.0000001922 0.000054487 0.000026591 6 5 0 -598.6071184899 -0.0000000097 0.000017336 0.000007636 7 6 0 -598.6071184903 -0.0000000004 0.000007564 0.000002401 8 7 0 -598.6071184903 0.0000000000 0.000002701 0.000000797 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6071184903 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.28 TOTAL CPU TIME = 44.8 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 44.9 ( 0.7 MIN) TOTAL WALL CLOCK TIME= 44.9 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 45.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.002320254 2 C 0.000000000 0.000000000 0.000738874 3 H -0.001163485 -0.000671738 -0.000367612 4 H 0.001163484 -0.000671739 -0.000367612 5 H 0.000000001 0.001343476 -0.000367612 6 F 0.000000000 0.000000000 0.002684216 CURRENT OPTIMIZATION POINT : ENERGY = -598.6071185 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0024556 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 12.544 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0068516 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1050645710 C 6.0 0.0000000000 0.0000000000 0.2148908536 H 1.0 0.0000000322 1.0249203286 -0.0824395472 F 9.0 0.0000000000 0.0000000000 -2.2338004548 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 45.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 45.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1104970 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 46.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6071225943 -598.6071225943 0.001103098 0.000849576 2 1 0 -598.6071283966 -0.0000058023 0.000324435 0.000238903 3 2 0 -598.6071290487 -0.0000006521 0.000104097 0.000077474 4 3 0 -598.6071291262 -0.0000000775 0.000065558 0.000043343 5 4 0 -598.6071291416 -0.0000000153 0.000019982 0.000008357 6 5 0 -598.6071291428 -0.0000000012 0.000003866 0.000003661 7 6 0 -598.6071291428 -0.0000000001 0.000001179 0.000000976 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6071291428 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 46.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 46.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 46.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.5 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001627256 2 C 0.000000000 0.000000000 -0.000826971 3 H -0.000048781 -0.000028163 -0.000041765 4 H 0.000048780 -0.000028164 -0.000041765 5 H 0.000000001 0.000056327 -0.000041765 6 F 0.000000000 0.000000000 0.002579521 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 12.544 LINEAR INTERPOLATION GIVES ANGLE 12.702 CURRENT OPTIMIZATION POINT : ENERGY = -598.6071291 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000720 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.395 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0003645 BOHR CONSTRAINED OPTIMIZATION POINT 3 FOR PATH POINT 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1050526332 C 6.0 0.0000000000 0.0000000000 0.2149382222 H 1.0 0.0000000322 1.0248376305 -0.0825193273 F 9.0 0.0000000000 0.0000000000 -2.2337957048 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 47.5 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 47.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1104984 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 48.0 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6071291485 -598.6071291485 0.000031631 0.000030855 2 1 0 -598.6071291533 -0.0000000048 0.000006773 0.000011698 3 2 0 -598.6071291538 -0.0000000004 0.000003343 0.000003376 ----------------- 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 RHF ENERGY IS -598.6071291538 AFTER 3 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 48.1 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 48.1 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 48.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.93 TOTAL CPU TIME = 49.1 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.1 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001620345 2 C 0.000000000 0.000000000 -0.000823386 3 H -0.000012894 -0.000007444 -0.000046356 4 H 0.000012894 -0.000007445 -0.000046356 5 H 0.000000001 0.000014889 -0.000046356 6 F 0.000000000 0.000000000 0.002582799 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 0.395 LINEAR INTERPOLATION GIVES ANGLE 0.376 CURRENT OPTIMIZATION POINT : ENERGY = -598.6071292 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000022 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.009 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000078 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 12.413 ENERGY WAS LOWERED BY 0.0000106634 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19883 SQRT(AMU)-BOHR) 1 POINT 9 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 1.79118 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6071292 HARTREE 3 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1050526332 C 6.0 0.0000000000 0.0000000000 0.2149382222 H 1.0 -0.8875354388 -0.5124187874 -0.0825193273 H 1.0 0.8875354067 -0.5124188431 -0.0825193273 H 1.0 0.0000000322 1.0248376305 -0.0825193273 F 9.0 0.0000000000 0.0000000000 -2.2337957048 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1050526332 C 6.0 0.0000000000 0.0000000000 0.2149382222 H 1.0 0.0000000322 1.0248376305 -0.0825193273 F 9.0 0.0000000000 0.0000000000 -2.2337957048 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.8901144 * 2.4157324 * 2.4157324 * 2.4157324 * 2 C 1.8901144 * 0.0000000 1.0671332 * 1.0671332 * 1.0671332 * 3 H 2.4157324 * 1.0671332 * 0.0000000 1.7750708 * 1.7750708 * 4 H 2.4157324 * 1.0671332 * 1.7750708 * 0.0000000 1.7750708 * 5 H 2.4157324 * 1.0671332 * 1.7750708 * 1.7750708 * 0.0000000 6 F 4.3388483 2.4487339 * 2.3829146 * 2.3829146 * 2.3829146 * 6 F 1 CL 4.3388483 2 C 2.4487339 * 3 H 2.3829146 * 4 H 2.3829146 * 5 H 2.3829146 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 -0.0016202566 C 0.0000000000 0.0000000000 -0.0008245224 H -0.0000139594 -0.0000080587 -0.0000459321 H 0.0000139588 -0.0000080599 -0.0000459321 H 0.0000000007 0.0000161186 -0.0000459321 F 0.0000000000 0.0000000000 0.0025825753 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.8748738741 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1050526332 C 6.0 0.0000000000 0.0000000000 0.2149382222 H 1.0 0.0000000322 1.0248376305 -0.0825193273 F 9.0 0.0000000000 0.0000000000 -2.2337957048 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 1.791181 NEXTPT= 10 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.202504404E-16,-9.725756999E-17,-1.620256598E-03 GA( 4)=-8.231030103E-16,-2.414183408E-16,-8.245223812E-04 GA( 7)=-1.395944756E-05,-8.058730659E-06,-4.593211151E-05 GA( 10)= 1.395878925E-05,-8.059870877E-06,-4.593211151E-05 GA( 13)= 6.583049027E-10, 1.611860154E-05,-4.593211151E-05 GA( 16)=-6.906249317E-17,-4.560487876E-17, 2.582575321E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1120604201 C 6.0 0.0000000000 0.0000000000 0.2253244207 H 1.0 -0.0000000666 1.0224224274 -0.0756239366 F 9.0 0.0000000000 0.0000000000 -2.2543519975 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 49.1 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1109414 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.49 TOTAL CPU TIME = 49.6 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072045115 -598.6072045115 0.010724109 0.001605780 2 1 0 -598.6072301141 -0.0000256027 0.000973143 0.000611126 3 2 0 -598.6072327189 -0.0000026048 0.000397600 0.000258899 4 3 0 -598.6072332262 -0.0000005073 0.000252784 0.000068083 5 4 0 -598.6072332917 -0.0000000655 0.000044795 0.000017454 6 5 0 -598.6072332956 -0.0000000039 0.000007308 0.000011335 7 6 0 -598.6072332961 -0.0000000004 0.000007527 0.000002354 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6072332961 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.24 TOTAL CPU TIME = 49.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 49.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 49.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.93 TOTAL CPU TIME = 50.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.001020707 2 C 0.000000000 0.000000000 -0.001270375 3 H 0.001125735 0.000649943 0.000259811 4 H -0.001125735 0.000649944 0.000259811 5 H -0.000000001 -0.001299887 0.000259811 6 F 0.000000000 0.000000000 0.001511650 CURRENT OPTIMIZATION POINT : ENERGY = -598.6072333 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0023228 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 3.545 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0058217 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1121766806 C 6.0 0.0000000000 0.0000000000 0.2250752424 H 1.0 -0.0000000667 1.0241815172 -0.0758333165 F 9.0 0.0000000000 0.0000000000 -2.2543752786 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 50.8 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 50.8 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1109202 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 51.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072381623 -598.6072381623 0.000578821 0.000768690 2 1 0 -598.6072396375 -0.0000014752 0.000118953 0.000205012 3 2 0 -598.6072397623 -0.0000001248 0.000048573 0.000058787 4 3 0 -598.6072397793 -0.0000000171 0.000009731 0.000007508 5 4 0 -598.6072397799 -0.0000000006 0.000004003 0.000003224 6 5 0 -598.6072397800 -0.0000000001 0.000001080 0.000001365 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6072397800 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.21 TOTAL CPU TIME = 51.4 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.4 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 51.5 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 51.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.94 TOTAL CPU TIME = 52.4 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.4 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000994624 2 C 0.000000000 0.000000000 -0.000437851 3 H -0.000001635 -0.000000944 -0.000031084 4 H 0.000001635 -0.000000943 -0.000031084 5 H -0.000000001 0.000001888 -0.000031084 6 F 0.000000000 0.000000000 0.001525727 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 3.545 LINEAR INTERPOLATION GIVES ANGLE 3.530 CURRENT OPTIMIZATION POINT : ENERGY = -598.6072398 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000162 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.190 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0001070 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 3.530 ENERGY WAS LOWERED BY 0.0000064840 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19991 SQRT(AMU)-BOHR) 1 POINT 10 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 1.99109 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6072398 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1121766806 C 6.0 0.0000000000 0.0000000000 0.2250752424 H 1.0 -0.8869671786 -0.5120908164 -0.0758333165 H 1.0 0.8869672453 -0.5120907008 -0.0758333165 H 1.0 -0.0000000667 1.0241815172 -0.0758333165 F 9.0 0.0000000000 0.0000000000 -2.2543752786 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1121766806 C 6.0 0.0000000000 0.0000000000 0.2250752424 H 1.0 -0.0000000667 1.0241815172 -0.0758333165 F 9.0 0.0000000000 0.0000000000 -2.2543752786 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.8871014 * 2.4158509 * 2.4158509 * 2.4158509 * 2 C 1.8871014 * 0.0000000 1.0674707 * 1.0674707 * 1.0674707 * 3 H 2.4158509 * 1.0674707 * 0.0000000 1.7739344 * 1.7739344 * 4 H 2.4158509 * 1.0674707 * 1.7739344 * 0.0000000 1.7739344 * 5 H 2.4158509 * 1.0674707 * 1.7739344 * 1.7739344 * 0.0000000 6 F 4.3665520 2.4794505 * 2.4072791 * 2.4072791 * 2.4072791 * 6 F 1 CL 4.3665520 2 C 2.4794505 * 3 H 2.4072791 * 4 H 2.4072791 * 5 H 2.4072791 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 -0.0009947332 C 0.0000000000 0.0000000000 -0.0004413511 H 0.0000031049 0.0000017919 -0.0000298614 H -0.0000031043 0.0000017930 -0.0000298614 H -0.0000000006 -0.0000035849 -0.0000298614 F 0.0000000000 0.0000000000 0.0015256683 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.5940272696 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1121766806 C 6.0 0.0000000000 0.0000000000 0.2250752424 H 1.0 -0.0000000667 1.0241815172 -0.0758333165 F 9.0 0.0000000000 0.0000000000 -2.2543752786 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 1.991086 NEXTPT= 11 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.011061904E-16,-2.709132206E-17,-9.947331648E-04 GA( 4)=-1.400968469E-15,-1.242310676E-15,-4.413510504E-04 GA( 7)= 3.104879774E-06, 1.791897691E-06,-2.986138233E-05 GA( 10)=-3.104268808E-06, 1.792955915E-06,-2.986138233E-05 GA( 13)=-6.109659048E-10,-3.584853605E-06,-2.986138233E-05 GA( 16)=-5.984384801E-17,-2.963771697E-17, 1.525668261E-03 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1194836332 C 6.0 0.0000000000 0.0000000000 0.2345243612 H 1.0 0.0000000890 1.0250878661 -0.0682210339 F 9.0 0.0000000000 0.0000000000 -2.2750044198 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 52.4 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1107794 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 52.9 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 52.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072738602 -598.6072738602 0.010294857 0.001191459 2 1 0 -598.6072905696 -0.0000167094 0.001052824 0.000265155 3 2 0 -598.6072921416 -0.0000015720 0.000306834 0.000162110 4 3 0 -598.6072923308 -0.0000001892 0.000197460 0.000052231 5 4 0 -598.6072923674 -0.0000000366 0.000026263 0.000010413 6 5 0 -598.6072923694 -0.0000000019 0.000006726 0.000007355 7 6 0 -598.6072923695 -0.0000000002 0.000007456 0.000001457 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6072923695 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 53.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 53.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 53.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.93 TOTAL CPU TIME = 54.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.1 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000510562 2 C 0.000000000 0.000000000 0.000203546 3 H -0.000766465 -0.000442518 -0.000081037 4 H 0.000766464 -0.000442519 -0.000081037 5 H 0.000000001 0.000885037 -0.000081037 6 F 0.000000000 0.000000000 0.000550126 CURRENT OPTIMIZATION POINT : ENERGY = -598.6072924 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0015375 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 3.087 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0052051 BOHR CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1194694762 C 6.0 0.0000000000 0.0000000000 0.2347311907 H 1.0 0.0000000889 1.0236975439 -0.0689836455 F 9.0 0.0000000000 0.0000000000 -2.2749876374 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 54.1 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.1 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1107921 74 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 54.6 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.6 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072948043 -598.6072948043 0.000441432 0.000522097 2 1 0 -598.6072955960 -0.0000007918 0.000080689 0.000152499 3 2 0 -598.6072956534 -0.0000000574 0.000029580 0.000036302 4 3 0 -598.6072956623 -0.0000000088 0.000007293 0.000009571 5 4 0 -598.6072956627 -0.0000000004 0.000003277 0.000002675 ----------------- 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 RHF ENERGY IS -598.6072956627 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 54.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 54.8 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 54.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.92 TOTAL CPU TIME = 55.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 -0.000365426 2 C 0.000000000 0.000000000 -0.000158803 3 H -0.000009491 -0.000005479 -0.000012389 4 H 0.000009490 -0.000005480 -0.000012389 5 H 0.000000001 0.000010959 -0.000012389 6 F 0.000000000 0.000000000 0.000561396 ANGLE TO PREVIOUS OPTIMIZATION POINT IS 3.087 LINEAR INTERPOLATION GIVES ANGLE 3.109 CURRENT OPTIMIZATION POINT : ENERGY = -598.6072957 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0000159 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 0.054 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0000557 BOHR ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 3.109 ENERGY WAS LOWERED BY 0.0000032931 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19993 SQRT(AMU)-BOHR) 1 POINT 11 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 2.19101 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6072957 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1194694762 C 6.0 0.0000000000 0.0000000000 0.2347311907 H 1.0 -0.8865481233 -0.5118486950 -0.0689836455 H 1.0 0.8865480344 -0.5118488489 -0.0689836455 H 1.0 0.0000000889 1.0236975439 -0.0689836455 F 9.0 0.0000000000 0.0000000000 -2.2749876374 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1194694762 C 6.0 0.0000000000 0.0000000000 0.2347311907 H 1.0 0.0000000889 1.0236975439 -0.0689836455 F 9.0 0.0000000000 0.0000000000 -2.2749876374 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.8847383 * 2.4160471 * 2.4160471 * 2.4160471 * 2 C 1.8847383 * 0.0000000 1.0678012 * 1.0678012 * 1.0678012 * 3 H 2.4160471 * 1.0678012 * 0.0000000 1.7730962 * 1.7730962 * 4 H 2.4160471 * 1.0678012 * 1.7730962 * 0.0000000 1.7730962 * 5 H 2.4160471 * 1.0678012 * 1.7730962 * 1.7730962 * 0.0000000 6 F 4.3944571 2.5097188 * 2.4319561 * 2.4319561 * 2.4319561 * 6 F 1 CL 4.3944571 2 C 2.5097188 * 3 H 2.4319561 * 4 H 2.4319561 * 5 H 2.4319561 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 -0.0003644131 C 0.0000000000 0.0000000000 -0.0001613325 H -0.0000042072 -0.0000024283 -0.0000119098 H 0.0000042066 -0.0000024294 -0.0000119098 H 0.0000000006 0.0000048577 -0.0000119098 F 0.0000000000 0.0000000000 0.0005614751 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.3096813951 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1194694762 C 6.0 0.0000000000 0.0000000000 0.2347311907 H 1.0 0.0000000889 1.0236975439 -0.0689836455 F 9.0 0.0000000000 0.0000000000 -2.2749876374 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 2.191012 NEXTPT= 12 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.196099074E-16,-5.914070017E-17,-3.644131083E-04 GA( 4)=-8.067830611E-16,-2.131513597E-16,-1.613325424E-04 GA( 7)=-4.207168336E-06,-2.428302818E-06,-1.190977597E-05 GA( 10)= 4.206556097E-06,-2.429363248E-06,-1.190977597E-05 GA( 13)= 6.122395466E-10, 4.857666066E-06,-1.190977597E-05 GA( 16)=-6.912138919E-17,-4.570688966E-17, 5.614751432E-04 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ********************************************* ***** STARTING CONSTRAINED OPTIMIZATION ***** *** TO FIND THE NEXT REACTION PATH POINT **** ********************************************* CONSTRAINED OPTIMIZATION POINT 1 FOR PATH POINT 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1267334443 C 6.0 0.0000000000 0.0000000000 0.2441041071 H 1.0 -0.0000003346 1.0203280559 -0.0607516452 F 9.0 0.0000000000 0.0000000000 -2.2955881600 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 55.7 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 55.7 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1128232 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 56.2 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072558260 -598.6072558260 0.010154246 0.001450452 2 1 0 -598.6072773209 -0.0000214949 0.000753146 0.000638354 3 2 0 -598.6072793598 -0.0000020389 0.000370370 0.000197902 4 3 0 -598.6072796983 -0.0000003385 0.000216673 0.000050745 5 4 0 -598.6072797320 -0.0000000337 0.000059357 0.000019687 6 5 0 -598.6072797348 -0.0000000028 0.000010059 0.000009160 7 6 0 -598.6072797352 -0.0000000004 0.000003066 0.000001596 8 7 0 -598.6072797352 0.0000000000 0.000002595 0.000000372 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6072797352 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.28 TOTAL CPU TIME = 56.5 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 56.5 ( 0.9 MIN) TOTAL WALL CLOCK TIME= 56.5 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.92 TOTAL CPU TIME = 57.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.4 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.000123746 2 C 0.000000000 0.000000000 -0.001841023 3 H 0.002075248 0.001198146 0.000694259 4 H -0.002075248 0.001198145 0.000694259 5 H 0.000000000 -0.002396290 0.000694259 6 F 0.000000000 0.000000000 -0.000365499 CURRENT OPTIMIZATION POINT : ENERGY = -598.6072797 HARTREE MASS WEIGHTED TANGENT GRADIENT NORM = 0.0043270 HARTREE/BOHR-SQRT(AMU) NEXT GEOMETRY STEP HAS PREDICTED ANGLE = 6.101 DEGREES AND CARTESIAN RMS DISPLACEMENT = 0.0104451 BOHR ......ENERGY IS GOING UP...... CONSTRAINED OPTIMIZATION POINT 2 FOR PATH POINT 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1267384038 C 6.0 0.0000000000 0.0000000000 0.2443941871 H 1.0 -0.0000003355 1.0232483829 -0.0620273296 F 9.0 0.0000000000 0.0000000000 -2.2955774954 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 57.4 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.4 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 1127855 76 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.48 TOTAL CPU TIME = 57.9 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 57.9 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -598.6072958874 -598.6072958874 0.001069578 0.001405197 2 1 0 -598.6073015917 -0.0000057043 0.000274252 0.000354475 3 2 0 -598.6073020740 -0.0000004823 0.000110668 0.000140384 4 3 0 -598.6073021592 -0.0000000853 0.000029672 0.000026278 5 4 0 -598.6073021669 -0.0000000077 0.000012574 0.000008392 6 5 0 -598.6073021681 -0.0000000012 0.000004255 0.000004375 7 6 0 -598.6073021682 -0.0000000001 0.000001705 0.000000868 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -598.6073021682 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.25 TOTAL CPU TIME = 58.2 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.2 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 58.2 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 58.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.93 TOTAL CPU TIME = 59.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.1 SECONDS, CPU UTILIZATION IS 100.00% UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CL 0.000000000 0.000000000 0.000184418 2 C 0.000000000 0.000000000 0.000158488 3 H -0.000027289 -0.000015756 -0.000014282 4 H 0.000027290 -0.000015755 -0.000014282 5 H 0.000000000 0.000031511 -0.000014282 6 F 0.000000000 0.000000000 -0.000300059 STOPPING BECAUSE GRADIENT IS BELOW -OPTTOL- YOUR RUN IS PROBABLY VERY NEAR A PES MINIMUM. MAX GRADIENT= 0.000300 RMS GRADIENT= 0.000092 ******************************************* ***** END OF CONSTRAINED OPTIMIZATION ***** ******************************************* ANGLE BETWEEN GRADIENTS AT CURRENT AND PREVIOUS IRC POINT = 6.101 ENERGY WAS LOWERED BY 0.0000224330 HARTREE DURING OPTIMIZATION ***** NEXT POINT ON IRC FOUND ***** STEP DISTANCE IS 0.19972 SQRT(AMU)-BOHR) 1 POINT 12 ON THE REACTION PATH ****************************** AT PATH DISTANCE STOTAL = 2.39073 SQRT(AMU)-BOHR TOTAL ENERGY = -598.6073022 HARTREE 2 CONSTRAINED OPTIMIZATION STEPS WERE PERFORMED COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1267384038 C 6.0 0.0000000000 0.0000000000 0.2443941871 H 1.0 -0.8861589262 -0.5116244820 -0.0620273296 H 1.0 0.8861592618 -0.5116239009 -0.0620273296 H 1.0 -0.0000003355 1.0232483829 -0.0620273296 F 9.0 0.0000000000 0.0000000000 -2.2955774954 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1267384038 C 6.0 0.0000000000 0.0000000000 0.2443941871 H 1.0 -0.0000003355 1.0232483829 -0.0620273296 F 9.0 0.0000000000 0.0000000000 -2.2955774954 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CL 2 C 3 H 4 H 5 H 1 CL 0.0000000 1.8823442 * 2.4161400 * 2.4161400 * 2.4161400 * 2 C 1.8823442 * 0.0000000 1.0681439 * 1.0681439 * 1.0681439 * 3 H 2.4161400 * 1.0681439 * 0.0000000 1.7723182 * 1.7723182 * 4 H 2.4161400 * 1.0681439 * 1.7723182 * 0.0000000 1.7723182 * 5 H 2.4161400 * 1.0681439 * 1.7723182 * 1.7723182 * 0.0000000 6 F 4.4223159 2.5399717 * 2.4567832 * 2.4567832 * 2.4567832 * 6 F 1 CL 4.4223159 2 C 2.5399717 * 3 H 2.4567832 * 4 H 2.4567832 * 5 H 2.4567832 * 6 F 0.0000000 * ... LESS THAN 3.000 CURRENT CARTESIAN GRADIENT ATOM DE/DX DE/DY DE/DZ ----------------------------------------------------------- CL 0.0000000000 0.0000000000 0.0001844176 C 0.0000000000 0.0000000000 0.0001584883 H -0.0000272895 -0.0000157560 -0.0000142823 H 0.0000272898 -0.0000157554 -0.0000142823 H -0.0000000003 0.0000315114 -0.0000142823 F 0.0000000000 0.0000000000 -0.0003000586 THE NUCLEAR REPULSION AT THE IRC POINT IS 85.0321570037 * * * IRC RESTART INFORMATION * * * COORDINATES FOR $DATA AND ENTIRE $IRC GROUP FOLLOW COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ CL 17.0 0.0000000000 0.0000000000 2.1267384038 C 6.0 0.0000000000 0.0000000000 0.2443941871 H 1.0 -0.0000003355 1.0232483829 -0.0620273296 F 9.0 0.0000000000 0.0000000000 -2.2955774954 $IRC PACE=GS2 STRIDE= 0.20000 NPOINT=?? STOTAL= 2.390729 NEXTPT= 13 NPRT= 0 NPUN= 0 SADDLE=.FALSE. GA( 1)=-1.381136245E-16,-9.119007827E-17, 1.844175515E-04 GA( 4)=-1.697027943E-15,-1.755100726E-15, 1.584883016E-04 GA( 7)=-2.728949680E-05,-1.575597627E-05,-1.428234623E-05 GA( 10)= 2.728982411E-05,-1.575540935E-05,-1.428234623E-05 GA( 13)=-3.273131072E-10, 3.151138562E-05,-1.428234623E-05 GA( 16)=-7.830867080E-17,-6.161972819E-17,-3.000586319E-04 $END A GS2 RESTART ALSO REQUIRES THE UPDATED $HESS GROUP FROM THE PUNCH FILE ......DONE WITH THIS PORTION OF THE IRC...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 59.1 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 59.1 SECONDS, CPU UTILIZATION IS 100.00% 988186 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Sun Jul 21 18:31:04 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 56.363161 + 2.636416 = 58.999577 1: 0.015600 + 0.015600 = 0.031200 ---------------------------------------- Disk usage (in bytes) ======================================== 07/21/2013 06:26 PM 5,834 CH3-F-Clircf.F05 07/21/2013 06:31 PM 13,681,216 CH3-F-Clircf.F08 07/21/2013 06:31 PM 1,701,440 CH3-F-Clircf.F10 07/21/2013 06:30 PM 12,889 CH3-F-Clircf.GMS.ENV 07/21/2013 06:30 PM 84 CH3-F-Clircf.processes.mpd ---------------------------------------- Local date and time ======================================== Sun 07/21/2013 - 18:31:10.65