----- GAMESS execution script ----- This job is running on host Knoppix under operating system Linux at Tue Jun 7 06:44:07 EDT 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /ramdisk 199484 2016 197468 2% /ramdisk cp dimer.inp /home/knoppix/scr/dimer.F05 unset echo setenv ERICFMT /usr/local/share/gamess/ericfmt.dat setenv EXTBAS /dev/null setenv IRCDATA ~/scr/dimer.irc setenv INPUT /home/knoppix/scr/dimer.F05 setenv PUNCH ~/scr/dimer.dat setenv AOINTS /home/knoppix/scr/dimer.F08 setenv MOINTS /home/knoppix/scr/dimer.F09 setenv DICTNRY /home/knoppix/scr/dimer.F10 setenv DRTFILE /home/knoppix/scr/dimer.F11 setenv CIVECTR /home/knoppix/scr/dimer.F12 setenv CASINTS /home/knoppix/scr/dimer.F13 setenv CIINTS /home/knoppix/scr/dimer.F14 setenv WORK15 /home/knoppix/scr/dimer.F15 setenv WORK16 /home/knoppix/scr/dimer.F16 setenv CSFSAVE /home/knoppix/scr/dimer.F17 setenv FOCKDER /home/knoppix/scr/dimer.F18 setenv WORK19 /home/knoppix/scr/dimer.F19 setenv DASORT /home/knoppix/scr/dimer.F20 setenv DFTINTS /home/knoppix/scr/dimer.F21 setenv DFTGRID /home/knoppix/scr/dimer.F22 setenv JKFILE /home/knoppix/scr/dimer.F23 setenv ORDINT /home/knoppix/scr/dimer.F24 setenv EFPIND /home/knoppix/scr/dimer.F25 setenv PCMDATA /home/knoppix/scr/dimer.F26 setenv PCMINTS /home/knoppix/scr/dimer.F27 setenv MLTPL /home/knoppix/scr/dimer.F28 setenv MLTPLT /home/knoppix/scr/dimer.F29 setenv DAFL30 /home/knoppix/scr/dimer.F30 setenv SOINTX /home/knoppix/scr/dimer.F31 setenv SOINTY /home/knoppix/scr/dimer.F32 setenv SOINTZ /home/knoppix/scr/dimer.F33 setenv SORESC /home/knoppix/scr/dimer.F34 setenv SIMEN ~/scr/dimer.simen setenv SIMCOR ~/scr/dimer.simcor setenv GCILIST /home/knoppix/scr/dimer.F37 setenv HESSIAN /home/knoppix/scr/dimer.F38 setenv SOCCDAT /home/knoppix/scr/dimer.F40 setenv AABB41 /home/knoppix/scr/dimer.F41 setenv BBAA42 /home/knoppix/scr/dimer.F42 setenv BBBB43 /home/knoppix/scr/dimer.F43 setenv MCQD50 /home/knoppix/scr/dimer.F50 setenv MCQD51 /home/knoppix/scr/dimer.F51 setenv MCQD52 /home/knoppix/scr/dimer.F52 setenv MCQD53 /home/knoppix/scr/dimer.F53 setenv MCQD54 /home/knoppix/scr/dimer.F54 setenv MCQD55 /home/knoppix/scr/dimer.F55 setenv MCQD56 /home/knoppix/scr/dimer.F56 setenv MCQD57 /home/knoppix/scr/dimer.F57 setenv MCQD58 /home/knoppix/scr/dimer.F58 setenv MCQD59 /home/knoppix/scr/dimer.F59 setenv MCQD60 /home/knoppix/scr/dimer.F60 setenv MCQD61 /home/knoppix/scr/dimer.F61 setenv MCQD62 /home/knoppix/scr/dimer.F62 setenv MCQD63 /home/knoppix/scr/dimer.F63 setenv MCQD64 /home/knoppix/scr/dimer.F64 setenv NMRINT1 /home/knoppix/scr/dimer.F61 setenv NMRINT2 /home/knoppix/scr/dimer.F62 setenv NMRINT3 /home/knoppix/scr/dimer.F63 setenv NMRINT4 /home/knoppix/scr/dimer.F64 setenv NMRINT5 /home/knoppix/scr/dimer.F65 setenv NMRINT6 /home/knoppix/scr/dimer.F66 setenv DCPHFH2 /home/knoppix/scr/dimer.F67 setenv DCPHF21 /home/knoppix/scr/dimer.F68 setenv GVVPT /home/knoppix/scr/dimer.F69 unset echo /usr/bin/ddikick.x /usr/bin/gamess.00.x dimer -ddi 1 1 Knoppix -scr /home/knoppix/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /usr/bin/gamess.00.x dimer ****************************************************** * GAMESS VERSION = 22 NOV 2004 (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) * ******************* PC-UNIX 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI ODENSE UNIVERSITY: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, 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 AND SHIGERU NAGASE EXECUTION OF GAMESS BEGUN Tue Jun 7 06:44:07 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE $END INPUT CARD> $BASIS GBASIS=PM3 $END INPUT CARD> $SYSTEM TIMLIM=600 MWORDS=6.25 $END INPUT CARD> $STAPT NSTEP=200 $END INPUT CARD> $SCF DIIS=.T. $END INPUT CARD> $DATA INPUT CARD>untitled INPUT CARD>C1 INPUT CARD>C 6.0 3.31378 0.24853 0.00000 INPUT CARD>C 6.0 -2.40249 0.44184 0.00000 INPUT CARD>C 6.0 -3.47947 0.44184 0.00000 INPUT CARD>C 6.0 2.12634 0.35899 0.00000 INPUT CARD>O 8.0 1.27028 1.38074 0.00000 INPUT CARD>O 8.0 0.88367 -0.46945 0.00000 INPUT CARD>O 8.0 -1.24267 1.51881 0.00000 INPUT CARD>O 8.0 -1.38074 -0.69037 0.00000 INPUT CARD>H 1.0 0.37180 1.85133 0.45559 INPUT CARD>H 1.0 -0.54041 -1.00369 -0.24077 INPUT CARD>H 1.0 4.08506 0.97828 0.16949 INPUT CARD>H 1.0 4.27008 -0.10990 -0.10569 INPUT CARD>H 1.0 3.19345 -0.96241 -0.29888 INPUT CARD>H 1.0 -4.20716 1.21507 0.38060 INPUT CARD>H 1.0 -4.44451 0.23217 0.13946 INPUT CARD>H 1.0 -3.72491 -0.57769 -0.07600 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 6000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=PM3 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- untitled THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 6.2621361836 0.4696535997 0.0000000000 C 6.0 -4.5400477882 0.8349565304 0.0000000000 C 6.0 -6.5752448825 0.8349565304 0.0000000000 C 6.0 4.0181999567 0.6783927323 0.0000000000 O 8.0 2.4004811277 2.6092202603 0.0000000000 O 8.0 1.6698941636 -0.8871318649 0.0000000000 O 8.0 -2.3483057932 2.8701347274 0.0000000000 O 8.0 -2.6092202603 -1.3046101301 0.0000000000 H 1.0 0.7026001222 3.4985064128 0.8609402627 H 1.0 -1.0212268210 -1.8966990766 -0.4549893261 H 1.0 7.7196440434 1.8486811393 0.3202896577 H 1.0 8.0692811457 -0.2076808861 -0.1997251396 H 1.0 6.0347454555 -1.8186911878 -0.5648013032 H 1.0 -7.9503795865 2.2961493559 0.7192297109 H 1.0 -8.3989060497 0.4387376826 0.2635411862 H 1.0 -7.0390592289 -1.0916758058 -0.1436191751 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.7195377 6.7959999 1.1925666 * 2 C 5.7195377 0.0000000 1.0769800 * 4.5295878 3 C 6.7959999 1.0769800 * 0.0000000 5.6064222 4 C 1.1925666 * 4.5295878 5.6064222 0.0000000 5 O 2.3361917 * 3.7908802 4.8416586 1.3329710 * 6 O 2.5339554 * 3.4101755 4.4572907 1.4934998 * 7 O 4.7302059 1.5827340 * 2.4825669 * 3.5630620 8 O 4.7874890 1.5250812 * 2.3846524 * 3.6607057 9 H 3.3810910 3.1449816 4.1263186 2.3479888 * 10 H 4.0596559 2.3695715 * 3.2841439 3.0044005 11 H 1.0752371 * 6.5118968 7.5854208 2.0612693 * 12 H 1.0267191 * 6.6961764 7.7698850 2.1969637 * 13 H 1.2530699 * 5.7771785 6.8256215 1.7245727 * 14 H 7.5923379 1.9998937 * 1.1279511 * 6.4024176 15 H 7.7595606 2.0574879 * 0.9973529 * 6.5735532 16 H 7.0874235 1.6715299 * 1.0514077 * 5.9262359 O O O O 1 C 2.3361917 * 2.5339554 * 4.7302059 4.7874890 2 C 3.7908802 3.4101755 1.5827340 * 1.5250812 * 3 C 4.8416586 4.4572907 2.4825669 * 2.3846524 * 4 C 1.3329710 * 1.4934998 * 3.5630620 3.6607057 5 O 0.0000000 1.8901509 * 2.5167402 * 3.3641349 6 O 1.8901509 * 0.0000000 2.9110994 * 2.2751612 * 7 O 2.5167402 * 2.9110994 * 0.0000000 2.2134904 * 8 O 3.3641349 2.2751612 * 2.2134904 * 0.0000000 9 H 1.1118829 * 2.4198332 * 1.7101594 * 3.1207687 10 H 3.0036769 1.5399307 * 2.6294763 * 0.9285979 * 11 H 2.8484535 * 3.5176053 5.3577613 5.7173499 12 H 3.3514143 3.4070837 5.7492851 5.6815387 13 H 3.0460243 2.3806349 * 5.0916542 4.5920093 14 H 5.4931459 5.3757803 3.0042163 3.4298991 15 H 5.8307364 5.3759857 3.4535013 3.2026888 16 H 5.3659246 4.6104774 3.2500159 2.3481068 * H H H H 1 C 3.3810910 4.0596559 1.0752371 * 1.0267191 * 2 C 3.1449816 2.3695715 * 6.5118968 6.6961764 3 C 4.1263186 3.2841439 7.5854208 7.7698850 4 C 2.3479888 * 3.0044005 2.0612693 * 2.1969637 * 5 O 1.1118829 * 3.0036769 2.8484535 * 3.3514143 6 O 2.4198332 * 1.5399307 * 3.5176053 3.4070837 7 O 1.7101594 * 2.6294763 * 5.3577613 5.7492851 8 O 3.1207687 0.9285979 * 5.7173499 5.6815387 9 H 0.0000000 3.0770414 3.8252280 4.3997779 10 H 3.0770414 0.0000000 5.0489099 4.8946830 11 H 3.8252280 5.0489099 0.0000000 1.1375817 * 12 H 4.3997779 4.8946830 1.1375817 * 0.0000000 13 H 4.0556216 3.7345403 2.1864621 * 1.3868049 * 14 H 4.6235619 4.3305949 8.2982859 8.5939293 15 H 5.0910175 4.1126538 8.5621928 8.7247458 16 H 4.7922603 3.2170896 7.9672416 8.0087186 H H H H 1 C 1.2530699 * 7.5923379 7.7595606 7.0874235 2 C 5.7771785 1.9998937 * 2.0574879 * 1.6715299 * 3 C 6.8256215 1.1279511 * 0.9973529 * 1.0514077 * 4 C 1.7245727 * 6.4024176 6.5735532 5.9262359 5 O 3.0460243 5.4931459 5.8307364 5.3659246 6 O 2.3806349 * 5.3757803 5.3759857 4.6104774 7 O 5.0916542 3.0042163 3.4535013 3.2500159 8 O 4.5920093 3.4298991 3.2026888 2.3481068 * 9 H 4.0556216 4.6235619 5.0910175 4.7922603 10 H 3.7345403 4.3305949 4.1126538 3.2170896 11 H 2.1864621 * 8.2982859 8.5621928 7.9672416 12 H 1.3868049 * 8.5939293 8.7247458 8.0087186 13 H 0.0000000 7.7441682 7.7432291 6.9326323 14 H 7.7441682 0.0000000 1.0395075 * 1.9118151 * 15 H 7.7432291 1.0395075 * 0.0000000 1.1045906 * 16 H 6.9326323 1.9118151 * 1.1045906 * 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 40 NUMBER OF ELECTRONS = 48 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 24 NUMBER OF OCCUPIED ORBITALS (BETA ) = 24 TOTAL NUMBER OF ATOMS = 16 THE NUCLEAR REPULSION ENERGY IS 382.8371875512 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). THERE ARE 8 HEAVY AND 8 LIGHT ATOMS, YIELDING A TOTAL OF 3468 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =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= 6000000 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= 6000000 WORDS. TIMLIM= 600.00 MINUTES, OR 0.42 DAYS. PARALL= F BALTYP= NXTVAL KDIAG= 0 COREFL= F ---------------- 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 ------------------------------- 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 C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 40 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3137800000 0.2485300000 0.0000000000 C 6.0 -2.4024900000 0.4418400000 0.0000000000 C 6.0 -3.4794700000 0.4418400000 0.0000000000 C 6.0 2.1263400000 0.3589900000 0.0000000000 O 8.0 1.2702800000 1.3807400000 0.0000000000 O 8.0 0.8836700000 -0.4694500000 0.0000000000 O 8.0 -1.2426700000 1.5188100000 0.0000000000 O 8.0 -1.3807400000 -0.6903700000 0.0000000000 H 1.0 0.3718000000 1.8513300000 0.4555900000 H 1.0 -0.5404100000 -1.0036900000 -0.2407700000 H 1.0 4.0850600000 0.9782800000 0.1694900000 H 1.0 4.2700800000 -0.1099000000 -0.1056900000 H 1.0 3.1934500000 -0.9624100000 -0.2988800000 H 1.0 -4.2071600000 1.2150700000 0.3806000000 H 1.0 -4.4445100000 0.2321700000 0.1394600000 H 1.0 -3.7249100000 -0.5776900000 -0.0760000000 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 24 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A 33=A 34=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-PM3 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 191.3559354924 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 STEP= 16149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -63.544320650 -63.544320650 1.763951354 0.222226060 2 1 0 -59.864847337 3.679473313 1.761426927 0.538569904 3 2 0 -63.994385906 -4.129538570 0.134508471 0.182792290 4 3 0 -64.147830395 -0.153444489 0.154629229 0.107349329 5 4 0 -64.218975015 -0.071144619 0.065386708 0.027132655 6 5 0 -64.225782934 -0.006807919 0.014248249 0.004206417 7 6 0 -64.226049186 -0.000266252 0.007423760 0.001450512 8 7 0 -64.226117749 -0.000068563 0.005064398 0.000593293 9 8 0 -64.226140064 -0.000022315 0.004839967 0.000368508 10 9 0 -64.226150219 -0.000010154 0.002445313 0.000209357 11 10 0 -64.226152798 -0.000002579 0.001317041 0.000120072 12 11 0 -64.226153368 -0.000000571 0.000767244 0.000065597 13 12 0 -64.226153550 -0.000000182 0.000523151 0.000034240 14 13 0 -64.226153606 -0.000000056 0.000165612 0.000012537 15 14 0 -64.226153616 -0.000000010 0.000062307 0.000006052 16 15 0 -64.226153618 -0.000000002 0.000031128 0.000003184 17 16 0 -64.226153618 0.000000000 0.000007784 0.000000955 18 17 0 -64.226153618 0.000000000 0.000002977 0.000000375 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.2261536184 AFTER 18 ITERATIONS HEAT OF FORMATION IS 397.15386 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.4275 -1.3645 -1.2020 -1.1830 -1.0351 A A A A A 1 C 1 S 0.030124 0.502658 -0.194669 -0.417600 -0.156279 2 C 1 X -0.005531 -0.074478 -0.001624 -0.018270 -0.052300 3 C 1 Y -0.000083 -0.001557 0.011075 0.051631 -0.040016 4 C 1 Z -0.000503 -0.008695 0.004412 0.011911 -0.000155 5 C 2 S 0.483863 -0.036367 0.030391 -0.011001 -0.097791 6 C 2 X -0.158104 0.026073 0.187862 -0.049704 -0.085534 7 C 2 Y -0.044426 0.001048 -0.092790 0.041721 -0.017424 8 C 2 Z 0.005801 -0.000711 -0.007720 0.003155 0.000793 9 C 3 S 0.621187 -0.065449 -0.240751 0.062800 0.068487 10 C 3 X 0.055606 -0.002550 0.041286 -0.012563 -0.058117 11 C 3 Y -0.048324 0.004373 -0.010398 0.008191 -0.013086 12 C 3 Z 0.023604 -0.002808 -0.016733 0.005033 0.007314 13 C 4 S 0.038864 0.525864 -0.043161 -0.030289 0.110394 14 C 4 X -0.003644 0.026151 -0.112132 -0.266413 -0.182723 15 C 4 Y 0.004213 0.058402 0.029075 0.176554 -0.158492 16 C 4 Z -0.000015 -0.001248 0.002202 0.009490 -0.002996 17 O 5 S 0.043330 0.481854 0.152711 0.682243 -0.202387 18 O 5 X 0.002373 0.082840 -0.018826 -0.004207 -0.004384 19 O 5 Y -0.007254 -0.094507 -0.011242 -0.035577 -0.087302 20 O 5 Z 0.002249 0.013103 0.006611 0.022973 -0.011076 21 O 6 S 0.039288 0.220536 0.158710 -0.001091 0.816132 22 O 6 X -0.003376 0.080225 -0.042305 0.003032 0.068112 23 O 6 Y 0.002813 0.060368 0.001570 0.056366 0.031963 24 O 6 Z -0.001434 -0.000597 -0.005032 0.005138 -0.002556 25 O 7 S 0.115956 0.019094 0.073196 0.055169 -0.312536 26 O 7 X -0.048814 0.014107 0.008373 0.015421 0.016840 27 O 7 Y -0.037837 0.001892 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Z -0.000952 0.000268 -0.003414 0.010288 -0.050434 5 C 2 S 0.168304 0.444961 0.038607 0.030892 -0.035661 6 C 2 X 0.118789 -0.188098 -0.067442 -0.173090 -0.135357 7 C 2 Y 0.165878 -0.060634 0.000754 0.380782 0.020451 8 C 2 Z -0.000075 -0.019073 -0.002937 0.039424 0.001689 9 C 3 S -0.076936 -0.037253 0.011569 0.094109 0.037751 10 C 3 X 0.095507 0.608858 0.092796 0.105220 0.077420 11 C 3 Y 0.072776 -0.018647 0.001659 0.559771 0.034447 12 C 3 Z -0.007448 -0.063134 -0.009170 0.090659 -0.001004 13 C 4 S 0.014148 0.072104 -0.444022 0.001818 -0.091130 14 C 4 X -0.035796 -0.013468 -0.179256 0.045445 0.282497 15 C 4 Y -0.094394 0.002187 -0.017491 0.104544 -0.326951 16 C 4 Z 0.000583 -0.001626 0.005231 -0.001311 -0.008678 17 O 5 S -0.153333 -0.014173 0.160453 0.003207 0.150710 18 O 5 X -0.040517 0.043827 -0.187271 0.083623 -0.374833 19 O 5 Y -0.004281 -0.042124 0.140811 -0.017171 0.377004 20 O 5 Z 0.007355 -0.010261 0.022735 -0.016712 0.072527 21 O 6 S 0.293296 0.005309 0.200022 -0.016080 0.014271 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Z 0.052598 0.096072 0.232831 -0.336155 0.364123 17 O 5 S -0.009977 0.054774 -0.105454 0.072517 0.008937 18 O 5 X 0.058814 -0.082612 -0.160339 0.186269 0.200270 19 O 5 Y 0.150607 0.292439 -0.107206 0.079585 -0.049826 20 O 5 Z 0.046965 0.098819 0.238540 -0.317896 0.281483 21 O 6 S 0.130308 0.202207 -0.070734 0.078951 -0.018975 22 O 6 X -0.252352 -0.112320 0.156544 -0.146827 -0.154180 23 O 6 Y -0.151780 -0.148397 0.146149 -0.136250 -0.061869 24 O 6 Z 0.003974 0.046502 0.109781 -0.148142 0.155211 25 O 7 S 0.113861 -0.149589 0.085583 0.039729 -0.073296 26 O 7 X 0.111408 -0.064775 0.187212 -0.019288 -0.172525 27 O 7 Y 0.127759 -0.176928 0.187823 0.014121 -0.194546 28 O 7 Z -0.013288 0.035924 0.132964 0.104807 0.036519 29 O 8 S -0.077189 -0.038228 0.105537 -0.034183 -0.120571 30 O 8 X 0.239350 -0.243225 -0.092598 0.042234 0.332489 31 O 8 Y -0.201700 0.323316 -0.178257 0.005890 0.157541 32 O 8 Z -0.083614 0.085724 0.204263 0.170634 0.004839 33 H 9 S 0.051416 0.114033 0.152198 -0.136113 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-0.002340 -0.071238 -0.114321 -0.025452 0.124426 35 H 11 S 0.402150 -0.018664 -0.030359 -0.166866 0.520747 36 H 12 S -0.611869 -0.003046 0.056216 -0.494740 0.000587 37 H 13 S 0.630049 0.002765 0.090727 -0.421355 -0.252812 38 H 14 S -0.001863 -0.540222 -0.254882 -0.024995 -0.037168 39 H 15 S 0.004410 -0.319352 0.137089 0.030411 -0.006028 40 H 16 S -0.009050 -0.203522 0.570106 0.074936 0.066358 31 32 33 34 35 0.0956 0.1060 0.1246 0.1540 0.1631 A A A A A 1 C 1 S 0.121882 -0.018089 -0.006188 -0.166143 0.073241 2 C 1 X 0.082017 -0.162497 0.157800 0.394648 -0.324220 3 C 1 Y 0.295651 0.031758 0.034687 -0.197198 -0.158309 4 C 1 Z -0.062818 -0.368888 -0.086332 -0.151555 -0.075248 5 C 2 S 0.110368 -0.155349 0.472526 -0.096101 0.228236 6 C 2 X -0.033851 -0.007055 -0.079648 0.122218 -0.255267 7 C 2 Y -0.106728 -0.024141 -0.207482 0.194305 0.345508 8 C 2 Z 0.637397 -0.146219 -0.247521 0.060390 0.036062 9 C 3 S -0.079827 0.053221 -0.195063 0.078219 -0.170121 10 C 3 X -0.091189 0.126814 -0.452868 0.137778 -0.275902 11 C 3 Y 0.024900 0.070004 0.196517 -0.138277 -0.239849 12 C 3 Z -0.407936 0.095281 0.185451 -0.048437 -0.023909 13 C 4 S -0.045874 -0.127384 0.142034 0.419287 -0.248342 14 C 4 X -0.043383 0.025672 -0.025638 0.118360 -0.100865 15 C 4 Y -0.000443 -0.172161 -0.041379 0.187768 0.262763 16 C 4 Z 0.236568 0.665866 0.183628 0.287921 0.126318 17 O 5 S 0.013288 0.152447 -0.047287 -0.190042 -0.080948 18 O 5 X -0.040275 -0.056829 0.016583 -0.030515 0.058338 19 O 5 Y 0.054055 -0.043505 0.048065 0.098274 -0.005819 20 O 5 Z -0.082880 -0.141769 -0.109795 -0.252409 -0.122281 21 O 6 S -0.009080 0.017871 -0.061669 -0.027718 0.074116 22 O 6 X 0.072686 -0.030872 -0.040402 -0.101185 0.198061 23 O 6 Y 0.057370 0.068761 -0.039140 -0.106770 0.044818 24 O 6 Z -0.082991 -0.257208 -0.044049 -0.086715 -0.059965 25 O 7 S 0.005890 0.055769 -0.039782 -0.058919 -0.050886 26 O 7 X 0.006851 0.010291 0.071802 -0.002964 0.146856 27 O 7 Y 0.018995 -0.081764 0.137095 0.074036 0.073707 28 O 7 Z -0.202015 0.088765 0.055709 -0.054890 -0.039370 29 O 8 S -0.052257 0.031917 -0.162425 0.030708 0.129908 30 O 8 X 0.013634 -0.013961 0.037390 -0.073224 0.066093 31 O 8 Y -0.054190 0.070217 -0.218834 0.048694 0.101882 32 O 8 Z -0.127015 0.022615 0.142295 -0.027277 -0.074926 33 H 9 S -0.054110 -0.311784 0.077053 0.354082 0.217653 34 H 10 S 0.077365 -0.029331 0.215140 -0.031819 -0.232661 35 H 11 S -0.298469 0.121045 -0.066224 0.047842 0.169567 36 H 12 S 0.004201 0.057292 -0.071588 -0.186170 0.064840 37 H 13 S 0.148309 -0.024279 0.014085 -0.029711 -0.067963 38 H 14 S 0.062160 -0.035341 -0.158558 0.067280 0.076555 39 H 15 S -0.010841 0.046998 -0.119145 0.020902 -0.086487 40 H 16 S -0.005913 0.046198 0.091914 -0.061401 -0.069188 36 37 38 39 40 0.1962 0.2445 0.2808 0.3346 0.3592 A A A A A 1 C 1 S 0.128845 0.060253 -0.100082 -0.043817 -0.049175 2 C 1 X -0.314506 -0.056947 0.141944 0.089640 0.076420 3 C 1 Y -0.068952 0.150812 -0.095271 0.060113 -0.018788 4 C 1 Z -0.033622 0.005832 0.007059 -0.012379 -0.001925 5 C 2 S -0.040131 0.127542 0.183931 0.027450 -0.104887 6 C 2 X 0.434273 0.313122 0.363202 0.045572 -0.148827 7 C 2 Y -0.247906 0.408016 0.035137 -0.166411 0.123392 8 C 2 Z 0.003134 -0.003351 0.001050 0.013370 -0.011728 9 C 3 S 0.156631 0.051305 0.050713 0.008510 -0.017166 10 C 3 X 0.227703 0.071215 0.069675 0.011428 -0.024183 11 C 3 Y 0.135126 -0.163071 -0.010736 0.045396 -0.030271 12 C 3 Z -0.004944 -0.003968 -0.002546 -0.005704 0.004833 13 C 4 S -0.191169 -0.041865 -0.061338 -0.182806 -0.189925 14 C 4 X -0.276007 -0.153543 0.429509 0.321546 0.371431 15 C 4 Y 0.219217 -0.401913 0.236047 -0.346393 -0.003331 16 C 4 Z 0.071659 -0.008975 -0.025122 0.031216 0.003998 17 O 5 S -0.144205 0.059270 0.105173 0.049142 0.047270 18 O 5 X 0.083727 0.192144 -0.148063 0.398159 0.162020 19 O 5 Y 0.067433 -0.106920 -0.033706 -0.365494 -0.188833 20 O 5 Z -0.136430 0.015799 0.086497 -0.081721 -0.021846 21 O 6 S -0.025073 -0.074914 0.113555 0.058706 0.012076 22 O 6 X 0.190308 -0.243277 0.320282 -0.028590 0.334732 23 O 6 Y 0.004812 -0.104554 0.213678 0.030950 0.195744 24 O 6 Z -0.007969 0.013969 -0.006968 -0.025363 0.017399 25 O 7 S -0.055904 -0.095430 -0.037311 -0.017669 -0.003676 26 O 7 X -0.078274 0.393643 0.291026 -0.118043 -0.053095 27 O 7 Y 0.108501 0.346472 0.240928 -0.052537 -0.034090 28 O 7 Z -0.031196 -0.015948 0.011636 -0.025769 -0.003944 29 O 8 S -0.152759 -0.049687 -0.012921 0.075864 -0.129072 30 O 8 X 0.037569 -0.158421 0.205751 0.250148 -0.364491 31 O 8 Y -0.225397 0.000334 -0.197012 -0.129520 0.193077 32 O 8 Z 0.064598 0.027367 -0.013057 -0.054952 0.085948 33 H 9 S 0.336486 -0.007311 -0.308065 0.403410 0.139460 34 H 10 S 0.214169 0.139130 -0.127619 -0.345081 0.577568 35 H 11 S 0.083828 -0.052362 0.018520 -0.023628 -0.002572 36 H 12 S 0.064622 0.033861 -0.036589 -0.007147 -0.012846 37 H 13 S -0.041329 0.006582 0.007108 0.002736 -0.000640 38 H 14 S -0.033572 0.045591 0.006271 -0.007664 0.003184 39 H 15 S 0.055901 -0.001005 0.009263 0.004073 -0.004716 40 H 16 S 0.021773 -0.046490 -0.001832 0.011201 -0.011605 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.6825 4.6825 2 C 0.3608 3.6392 3 C -0.3746 4.3746 4 C 0.4763 3.5237 5 O -0.4699 6.4699 6 O -0.6766 6.6766 7 O -0.6297 6.6297 8 O -0.4827 6.4827 9 H 0.3993 0.6007 10 H 0.3535 0.6465 11 H 0.2238 0.7762 12 H 0.3531 0.6469 13 H 0.3535 0.6465 14 H 0.2019 0.7981 15 H 0.3827 0.6173 16 H 0.2110 0.7890 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.639955 -2.715010 0.707549 3.249824 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -64.2261536 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.2259794 0.0646127 0.0116538 2 C 6.0 -0.8741279 -0.0940057 0.0252687 3 C 6.0 0.4558483 -0.0373519 -0.0102403 4 C 6.0 0.5369109 -0.0058394 -0.0286784 5 O 8.0 -0.0287892 -0.1529044 0.0004153 6 O 8.0 -0.1632258 0.0373600 -0.0027236 7 O 8.0 0.1364052 0.0709261 -0.0029644 8 O 8.0 0.1562173 0.0050616 -0.0394783 9 H 1.0 -0.0534362 0.0753628 0.0229049 10 H 1.0 -0.0104287 -0.0390434 0.0301633 11 H 1.0 -0.0118545 -0.0429471 -0.0140177 12 H 1.0 -0.0801744 0.0388713 0.0174041 13 H 1.0 -0.0042748 -0.0043421 -0.0085500 14 H 1.0 -0.0014121 -0.0347912 -0.0039585 15 H 1.0 0.1321998 0.0291872 -0.0055611 16 H 1.0 0.0361215 0.0898435 0.0083623 MAXIMUM GRADIENT = 0.8741279 RMS GRADIENT = 0.1756202 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.649545 TRIM/QA LAMBDA FOR NON-TS MODES = -3.72238286 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3432646547 0.2400996774 -0.0015205263 C 6.0 -2.2884381994 0.4541054079 -0.0032969231 C 6.0 -3.5389467876 0.4467135072 0.0013361090 C 6.0 2.0562865676 0.3597519023 0.0037418129 O 8.0 1.2740362485 1.4006901103 -0.0000541843 O 8.0 0.9049667766 -0.4743245124 0.0003553748 O 8.0 -1.2604673782 1.5095559751 0.0003867779 O 8.0 -1.4011223465 -0.6910304019 0.0051509113 H 1.0 0.3787721638 1.8414969320 0.4526014434 H 1.0 -0.5390492985 -0.9985957377 -0.2447055902 H 1.0 4.0866067253 0.9838836032 0.1713189834 H 1.0 4.2805408765 -0.1149717802 -0.1079608148 H 1.0 3.1940077525 -0.9618434464 -0.2977644095 H 1.0 -4.2069757607 1.2196094468 0.3811164993 H 1.0 -4.4617589755 0.2283617734 0.1401856039 H 1.0 -3.7296230191 -0.5894124570 -0.0770910678 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.6357678 6.8853128 1.2925390 * 2 C 5.6357678 0.0000000 1.2505390 * 4.3457549 3 C 6.8853128 1.2505390 * 0.0000000 5.5959096 4 C 1.2925390 * 4.3457549 5.5959096 0.0000000 5 O 2.3724836 * 3.6860897 4.9066158 1.3021069 * 6 O 2.5408073 * 3.3256324 4.5383565 1.4217005 * 7 O 4.7755493 1.4733341 * 2.5141805 * 3.5104013 8 O 4.8348998 1.4487018 * 2.4217285 * 3.6135608 9 H 3.3998405 3.0408403 4.1830112 2.2827829 * 10 H 4.0823850 2.2866964 * 3.3389879 2.9398304 * 11 H 1.0656667 * 6.3994026 7.6463398 2.1306859 * 12 H 1.0079147 * 6.5944135 7.8403969 2.2770918 * 13 H 1.2468782 * 5.6699943 6.8852139 1.7697259 * 14 H 7.6231215 2.1010846 * 1.0898917 * 6.3332631 15 H 7.8063187 2.1897193 * 0.9584044 * 6.5207973 16 H 7.1217653 1.7808394 * 1.0564399 * 5.8638039 O O O O 1 C 2.3724836 * 2.5408073 * 4.7755493 4.8348998 2 C 3.6860897 3.3256324 1.4733341 * 1.4487018 * 3 C 4.9066158 4.5383565 2.5141805 * 2.4217285 * 4 C 1.3021069 * 1.4217005 * 3.5104013 3.6135608 5 O 0.0000000 1.9109925 * 2.5368407 * 3.3958497 6 O 1.9109925 * 0.0000000 2.9368158 * 2.3162538 * 7 O 2.5368407 * 2.9368158 * 0.0000000 2.2050821 * 8 O 3.3958497 2.3162538 * 2.2050821 * 0.0000000 9 H 1.0957671 * 2.4175269 * 1.7325672 * 3.1276079 10 H 3.0172348 1.5556663 * 2.6213240 * 0.9487859 * 11 H 2.8484468 * 3.5040594 5.3755698 5.7400452 12 H 3.3686711 3.3963756 5.7752578 5.7119117 13 H 3.0588375 2.3592920 * 5.1028480 4.6130595 14 H 5.4972333 5.3987358 2.9851191 * 3.4153635 15 H 5.8560539 5.4143389 3.4509810 3.1985955 16 H 5.3854479 4.6366654 3.2416664 2.3321675 * H H H H 1 C 3.3998405 4.0823850 1.0656667 * 1.0079147 * 2 C 3.0408403 2.2866964 * 6.3994026 6.5944135 3 C 4.1830112 3.3389879 7.6463398 7.8403969 4 C 2.2827829 * 2.9398304 * 2.1306859 * 2.2770918 * 5 O 1.0957671 * 3.0172348 2.8484468 * 3.3686711 6 O 2.4175269 * 1.5556663 * 3.5040594 3.3963756 7 O 1.7325672 * 2.6213240 * 5.3755698 5.7752578 8 O 3.1276079 0.9487859 * 5.7400452 5.7119117 9 H 0.0000000 3.0650872 3.8161050 4.4006589 10 H 3.0650872 0.0000000 5.0497519 4.9018303 11 H 3.8161050 5.0497519 0.0000000 1.1502568 * 12 H 4.4006589 4.9018303 1.1502568 * 0.0000000 13 H 4.0431816 3.7336150 2.1914894 * 1.3906010 * 14 H 4.6282759 4.3319478 8.2995839 8.6057099 15 H 5.1118050 4.1281009 8.5817445 8.7525574 16 H 4.8029996 3.2210691 7.9768675 8.0242615 H H H H 1 C 1.2468782 * 7.6231215 7.8063187 7.1217653 2 C 5.6699943 2.1010846 * 2.1897193 * 1.7808394 * 3 C 6.8852139 1.0898917 * 0.9584044 * 1.0564399 * 4 C 1.7697259 * 6.3332631 6.5207973 5.8638039 5 O 3.0588375 5.4972333 5.8560539 5.3854479 6 O 2.3592920 * 5.3987358 5.4143389 4.6366654 7 O 5.1028480 2.9851191 * 3.4509810 3.2416664 8 O 4.6130595 3.4153635 3.1985955 2.3321675 * 9 H 4.0431816 4.6282759 5.1118050 4.8029996 10 H 3.7336150 4.3319478 4.1281009 3.2210691 11 H 2.1914894 * 8.2995839 8.5817445 7.9768675 12 H 1.3906010 * 8.6057099 8.7525574 8.0242615 13 H 0.0000000 7.7455906 7.7601001 6.9371510 14 H 7.7455906 0.0000000 1.0514438 * 1.9262347 * 15 H 7.7601001 1.0514438 * 0.0000000 1.1189222 * 16 H 6.9371510 1.9262347 * 1.1189222 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.458061820 -64.458061820 0.093101097 0.046285662 2 1 0 -64.490328248 -0.032266428 0.050679173 0.015207810 3 2 0 -64.497259081 -0.006930834 0.028340586 0.006171478 4 3 0 -64.498449206 -0.001190125 0.009863419 0.001803648 5 4 0 -64.498580865 -0.000131659 0.004273027 0.000579350 6 5 0 -64.498601452 -0.000020587 0.003244619 0.000418252 7 6 0 -64.498609640 -0.000008188 0.003077566 0.000312075 8 7 0 -64.498613386 -0.000003746 0.002905634 0.000200518 9 8 0 -64.498615121 -0.000001735 0.001389367 0.000092499 10 9 0 -64.498615473 -0.000000352 0.000630898 0.000038434 11 10 0 -64.498615535 -0.000000062 0.000146754 0.000012778 12 11 0 -64.498615542 -0.000000007 0.000077902 0.000010517 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.4986155421 AFTER 12 ITERATIONS HEAT OF FORMATION IS 226.17640 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -64.4986155 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0266152 0.0507770 0.0102881 2 C 6.0 -0.4585855 -0.1014249 0.0211780 3 C 6.0 0.0286483 -0.0301001 0.0034088 4 C 6.0 0.3279902 0.0404665 -0.0202462 5 O 8.0 -0.0127892 -0.1640079 -0.0066792 6 O 8.0 -0.1587863 0.0255599 -0.0034429 7 O 8.0 0.1437000 0.0945644 -0.0044441 8 O 8.0 0.1285304 0.0030183 -0.0245180 9 H 1.0 -0.0490894 0.0706485 0.0276281 10 H 1.0 0.0061717 -0.0393478 0.0175614 11 H 1.0 -0.0118195 -0.0452747 -0.0178203 12 H 1.0 -0.0926586 0.0418985 0.0241730 13 H 1.0 -0.0053061 -0.0117339 -0.0133514 14 H 1.0 0.0002938 -0.0458363 -0.0119676 15 H 1.0 0.1643243 0.0397532 -0.0064445 16 H 1.0 0.0159912 0.0710394 0.0046767 MAXIMUM GRADIENT = 0.4585855 RMS GRADIENT = 0.1016066 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.2724619238 PREDICTED ENERGY CHANGE WAS -0.3500171412 RATIO= 0.778 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.402748 TRIM/QA LAMBDA FOR NON-TS MODES = -1.20208787 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 1NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3274137500 0.2229543191 -0.0051802519 C 6.0 -2.1711615171 0.4928848544 -0.0106650937 C 6.0 -3.4943975581 0.4569999756 -0.0016996978 C 6.0 1.9609936654 0.3386756225 0.0102012667 O 8.0 1.2767366131 1.4632817987 0.0033536093 O 8.0 0.9636019245 -0.4823298250 0.0017321882 O 8.0 -1.3149940903 1.4712382615 0.0022352046 O 8.0 -1.4454699565 -0.6918916521 0.0123591504 H 1.0 0.3965154352 1.8157619175 0.4416883446 H 1.0 -0.5434970626 -0.9838836798 -0.2496248051 H 1.0 4.0910096871 1.0010673779 0.1784558421 H 1.0 4.3167071669 -0.1309869622 -0.1178500014 H 1.0 3.1961197191 -0.9565121235 -0.2921648790 H 1.0 -4.2073058801 1.2381298065 0.3866146757 H 1.0 -4.5271885661 0.2121718228 0.1427029338 H 1.0 -3.7329833305 -0.6134715138 -0.0783584864 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5051996 6.8258259 1.3713978 * 2 C 5.5051996 0.0000000 1.3237529 * 4.1350843 3 C 6.8258259 1.3237529 * 0.0000000 5.4566872 4 C 1.3713978 * 4.1350843 5.4566872 0.0000000 5 O 2.3966147 * 3.5818805 4.8760999 1.3164322 * 6 O 2.4667955 * 3.2829772 4.5558876 1.2918638 * 7 O 4.8073088 1.3001402 * 2.4038499 * 3.4662454 8 O 4.8598014 1.3895516 * 2.3490964 * 3.5589420 9 H 3.3655449 2.9236266 * 4.1451213 2.1944378 * 10 H 4.0620391 2.2107100 * 3.2932395 2.8441425 * 11 H 1.1055591 * 6.2856029 7.6070276 2.2369713 * 12 H 1.0567263 * 6.5186766 7.8340651 2.4054867 * 13 H 1.2209584 * 5.5666598 6.8443705 1.8150683 * 14 H 7.6128894 2.2043378 * 1.1265834 * 6.2448878 15 H 7.8560017 2.3776427 * 1.0711910 * 6.4907679 16 H 7.1101456 1.9151747 * 1.0994130 * 5.7737164 O O O O 1 C 2.3966147 * 2.4667955 * 4.8073088 4.8598014 2 C 3.5818805 3.2829772 1.3001402 * 1.3895516 * 3 C 4.8760999 4.5558876 2.4038499 * 2.3490964 * 4 C 1.3164322 * 1.2918638 * 3.4662454 3.5589420 5 O 0.0000000 1.9706498 * 2.5917432 * 3.4720689 6 O 1.9706498 * 0.0000000 3.0014044 2.4181928 * 7 O 2.5917432 * 3.0014044 0.0000000 2.1670850 * 8 O 3.4720689 2.4181928 * 2.1670850 * 0.0000000 9 H 1.0445903 * 2.4075660 * 1.8003001 * 3.1409489 10 H 3.0603705 1.6081306 * 2.5857813 * 0.9835904 * 11 H 2.8573477 * 3.4658877 5.4292717 5.7919172 12 H 3.4347932 3.3735821 5.8564157 5.7908768 13 H 3.1027029 2.3011649 * 5.1313537 4.6590894 14 H 5.5020273 5.4631862 2.9270385 * 3.3901014 15 H 5.9388755 5.5363332 3.4529948 3.2142355 16 H 5.4237326 4.6990984 3.1936158 2.2906542 * H H H H 1 C 3.3655449 4.0620391 1.1055591 * 1.0567263 * 2 C 2.9236266 * 2.2107100 * 6.2856029 6.5186766 3 C 4.1451213 3.2932395 7.6070276 7.8340651 4 C 2.1944378 * 2.8441425 * 2.2369713 * 2.4054867 * 5 O 1.0445903 * 3.0603705 2.8573477 * 3.4347932 6 O 2.4075660 * 1.6081306 * 3.4658877 3.3735821 7 O 1.8003001 * 2.5857813 * 5.4292717 5.8564157 8 O 3.1409489 0.9835904 * 5.7919172 5.7908768 9 H 0.0000000 3.0330765 3.7924011 4.4125749 10 H 3.0330765 0.0000000 5.0598356 4.9362316 11 H 3.7924011 5.0598356 0.0000000 1.1917565 * 12 H 4.4125749 4.9362316 1.1917565 * 0.0000000 13 H 4.0077211 3.7399589 2.2032770 * 1.4027094 * 14 H 4.6402438 4.3319326 8.3043103 8.6479919 15 H 5.1868829 4.1778305 8.6543039 8.8543852 16 H 4.8191684 3.2154875 7.9929692 8.0642339 H H H H 1 C 1.2209584 * 7.6128894 7.8560017 7.1101456 2 C 5.5666598 2.2043378 * 2.3776427 * 1.9151747 * 3 C 6.8443705 1.1265834 * 1.0711910 * 1.0994130 * 4 C 1.8150683 * 6.2448878 6.4907679 5.7737164 5 O 3.1027029 5.5020273 5.9388755 5.4237326 6 O 2.3011649 * 5.4631862 5.5363332 4.6990984 7 O 5.1313537 2.9270385 * 3.4529948 3.1936158 8 O 4.6590894 3.3901014 3.2142355 2.2906542 * 9 H 4.0077211 4.6402438 5.1868829 4.8191684 10 H 3.7399589 4.3319326 4.1778305 3.2154875 11 H 2.2032770 * 8.3043103 8.6543039 7.9929692 12 H 1.4027094 * 8.6479919 8.8543852 8.0642339 13 H 0.0000000 7.7516389 7.8233256 6.9408832 14 H 7.7516389 0.0000000 1.1020017 * 1.9671323 * 15 H 7.8233256 1.1020017 * 0.0000000 1.1667549 * 16 H 6.9408832 1.9671323 * 1.1667549 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.667783262 -64.667783262 0.063113574 0.057281872 2 1 0 -64.708684501 -0.040901239 0.040941061 0.017603485 3 2 0 -64.716310547 -0.007626046 0.019613690 0.005349867 4 3 0 -64.717352835 -0.001042288 0.006580395 0.001671279 5 4 0 -64.717464004 -0.000111169 0.005122103 0.000780257 6 5 0 -64.717490378 -0.000026374 0.003573500 0.000608828 7 6 0 -64.717500693 -0.000010315 0.006759283 0.000493793 8 7 0 -64.717513560 -0.000012867 0.006376844 0.000280796 9 8 0 -64.717518742 -0.000005182 0.001662660 0.000084698 10 9 0 -64.717519081 -0.000000339 0.000359156 0.000033231 11 10 0 -64.717519113 -0.000000033 0.000156858 0.000023081 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.7175191134 AFTER 11 ITERATIONS HEAT OF FORMATION IS 88.80830 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 97.06% NSERCH= 2 ENERGY= -64.7175191 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0158159 0.0413866 0.0073069 2 C 6.0 -0.2335828 -0.0629852 0.0162512 3 C 6.0 0.0539270 0.0002721 -0.0116611 4 C 6.0 0.1525891 0.0130539 -0.0099687 5 O 8.0 -0.0087352 -0.1252433 -0.0094923 6 O 8.0 -0.0941541 0.0321729 -0.0029869 7 O 8.0 0.0687227 0.0455235 -0.0046852 8 O 8.0 0.0528425 0.0287404 -0.0061365 9 H 1.0 -0.0373034 0.0576008 0.0260037 10 H 1.0 0.0334327 -0.0408309 0.0016257 11 H 1.0 0.0084354 -0.0226044 -0.0163606 12 H 1.0 -0.0530934 0.0200975 0.0255397 13 H 1.0 -0.0083040 -0.0120827 -0.0176297 14 H 1.0 -0.0138642 -0.0205737 -0.0065876 15 H 1.0 0.0576518 0.0126914 0.0117272 16 H 1.0 0.0056202 0.0327811 -0.0029460 MAXIMUM GRADIENT = 0.2335828 RMS GRADIENT = 0.0544786 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.2189035712 PREDICTED ENERGY CHANGE WAS -0.2498928736 RATIO= 0.876 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.897572 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25662605 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.2654597936 0.1827396495 -0.0117895861 C 6.0 -2.0641126764 0.5470159012 -0.0260478484 C 6.0 -3.5103131943 0.4425424153 0.0160979161 C 6.0 1.8954942861 0.3301634800 0.0156853382 O 8.0 1.2826427987 1.5867916608 0.0160361875 O 8.0 1.0392130382 -0.5195092409 0.0049684103 O 8.0 -1.3592962017 1.4392060655 0.0077042932 O 8.0 -1.4673854363 -0.7348202705 0.0091820903 H 1.0 0.4322856112 1.7580830660 0.4128637007 H 1.0 -0.5948285904 -0.9378058580 -0.2427722484 H 1.0 4.0727516444 1.0163577773 0.1964972887 H 1.0 4.3599092634 -0.1443053610 -0.1476689999 H 1.0 3.2067515435 -0.9421157027 -0.2700224076 H 1.0 -4.1858588231 1.2514809292 0.3925564621 H 1.0 -4.5485055408 0.2087794842 0.1217687879 H 1.0 -3.7321075161 -0.6305139959 -0.0712593845 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.3420261 6.7808093 1.3781488 * 2 C 5.3420261 0.0000000 1.4505816 * 3.9657602 3 C 6.7808093 1.4505816 * 0.0000000 5.4069755 4 C 1.3781488 * 3.9657602 5.4069755 0.0000000 5 O 2.4297530 * 3.5048077 4.9276499 1.3981064 * 6 O 2.3344398 * 3.2816259 4.6501458 1.2063483 * 7 O 4.7924374 1.1375011 * 2.3707136 * 3.4385608 8 O 4.8210144 1.4143651 * 2.3579195 * 3.5274910 9 H 3.2693903 2.8091514 * 4.1751833 2.0827109 * 10 H 4.0262640 2.1001097 * 3.2361127 2.8064666 * 11 H 1.1789923 * 6.1588077 7.6068837 2.2899793 * 12 H 1.1503223 * 6.4622577 7.8937704 2.5149844 * 13 H 1.1556082 * 5.4826131 6.8642626 1.8492482 * 14 H 7.5384251 2.2744905 * 1.1191356 * 6.1622815 15 H 7.8151500 2.5116651 * 1.0694180 * 6.4460159 16 H 7.0449178 2.0422604 * 1.0992152 * 5.7096727 O O O O 1 C 2.4297530 * 2.3344398 * 4.7924374 4.8210144 2 C 3.5048077 3.2816259 1.1375011 * 1.4143651 * 3 C 4.9276499 4.6501458 2.3707136 * 2.3579195 * 4 C 1.3981064 * 1.2063483 * 3.4385608 3.5274910 5 O 0.0000000 2.1203500 * 2.6460712 * 3.5989699 6 O 2.1203500 * 0.0000000 3.0966788 2.5158324 * 7 O 2.6460712 * 3.0966788 0.0000000 2.1767122 * 8 O 3.5989699 2.5158324 * 2.1767122 * 0.0000000 9 H 0.9538974 * 2.3921050 * 1.8642967 * 3.1601070 10 H 3.1568138 1.7048283 * 2.5094491 * 0.9306125 * 11 H 2.8535361 * 3.4055730 5.4517508 5.8133321 12 H 3.5345530 3.3453101 5.9364097 5.8592383 13 H 3.1905166 2.2254077 * 5.1571909 4.6870548 14 H 5.4916947 5.5306425 2.8588124 * 3.3885787 15 H 5.9926945 5.6361907 3.4202363 3.2243383 16 H 5.4837748 4.7732204 3.1496365 2.2685495 * H H H H 1 C 3.2693903 4.0262640 1.1789923 * 1.1503223 * 2 C 2.8091514 * 2.1001097 * 6.1588077 6.4622577 3 C 4.1751833 3.2361127 7.6068837 7.8937704 4 C 2.0827109 * 2.8064666 * 2.2899793 * 2.5149844 * 5 O 0.9538974 * 3.1568138 2.8535361 * 3.5345530 6 O 2.3921050 * 1.7048283 * 3.4055730 3.3453101 7 O 1.8642967 * 2.5094491 * 5.4517508 5.9364097 8 O 3.1601070 0.9306125 * 5.8133321 5.8592383 9 H 0.0000000 2.9584860 * 3.7215539 4.3999439 10 H 2.9584860 * 0.0000000 5.0791750 5.0187762 11 H 3.7215539 5.0791750 0.0000000 1.2442061 * 12 H 4.3999439 5.0187762 1.2442061 * 0.0000000 13 H 3.9312934 3.8016802 2.1916239 * 1.4075668 * 14 H 4.6458924 4.2534830 8.2642827 8.6758409 15 H 5.2243046 4.1326879 8.6593211 8.9194798 16 H 4.8251364 3.1569549 7.9812096 8.1069706 H H H H 1 C 1.1556082 * 7.5384251 7.8151500 7.0449178 2 C 5.4826131 2.2744905 * 2.5116651 * 2.0422604 * 3 C 6.8642626 1.1191356 * 1.0694180 * 1.0992152 * 4 C 1.8492482 * 6.1622815 6.4460159 5.7096727 5 O 3.1905166 5.4916947 5.9926945 5.4837748 6 O 2.2254077 * 5.5306425 5.6361907 4.7732204 7 O 5.1571909 2.8588124 * 3.4202363 3.1496365 8 O 4.6870548 3.3885787 3.2243383 2.2685495 * 9 H 3.9312934 4.6458924 5.2243046 4.8251364 10 H 3.8016802 4.2534830 4.1326879 3.1569549 11 H 2.1916239 * 8.2642827 8.6593211 7.9812096 12 H 1.4075668 * 8.6758409 8.9194798 8.1069706 13 H 0.0000000 7.7396101 7.8499728 6.9486954 14 H 7.7396101 0.0000000 1.1366903 * 1.9907085 * 15 H 7.8499728 1.1366903 * 0.0000000 1.1866672 * 16 H 6.9486954 1.9907085 * 1.1866672 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 97.22% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 94.59% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.718804352 -64.718804352 0.093318413 0.073099200 2 1 0 -64.775622597 -0.056818245 0.043333466 0.021990857 3 2 0 -64.786488961 -0.010866365 0.029145297 0.007710650 4 3 0 -64.787969625 -0.001480664 0.024811765 0.004580426 5 4 0 -64.788363409 -0.000393783 0.039491310 0.003672192 6 5 0 -64.788746141 -0.000382733 0.028921223 0.002046817 7 6 0 -64.788891668 -0.000145527 0.014630918 0.000738160 8 7 0 -64.788916970 -0.000025302 0.001223264 0.000133994 9 8 0 -64.788917693 -0.000000723 0.000546229 0.000054441 10 9 0 -64.788917770 -0.000000077 0.000257446 0.000029955 11 10 0 -64.788917790 -0.000000020 0.000281002 0.000026256 12 11 0 -64.788917807 -0.000000017 0.000225451 0.000013798 13 12 0 -64.788917816 -0.000000009 0.000087117 0.000004331 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.7889178159 AFTER 13 ITERATIONS HEAT OF FORMATION IS 44.00362 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.24% NSERCH= 3 ENERGY= -64.7889178 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0584539 0.0154634 0.0001588 2 C 6.0 0.0928338 0.1601160 0.0199650 3 C 6.0 -0.0516300 -0.0100189 -0.0091218 4 C 6.0 0.0548701 -0.0910294 0.0063621 5 O 8.0 -0.0524792 -0.0081338 0.0044495 6 O 8.0 0.0157828 0.0540958 -0.0015633 7 O 8.0 -0.1104070 -0.1513977 -0.0080908 8 O 8.0 0.0665731 -0.0045783 -0.0095482 9 H 1.0 0.0087589 0.0250024 0.0026576 10 H 1.0 -0.0182053 -0.0182715 0.0081004 11 H 1.0 0.0283794 0.0080430 -0.0170348 12 H 1.0 -0.0044882 -0.0079708 0.0308503 13 H 1.0 -0.0079286 0.0062297 -0.0231430 14 H 1.0 -0.0171151 -0.0132008 -0.0218568 15 H 1.0 0.0564201 0.0062160 0.0375449 16 H 1.0 -0.0029108 0.0294349 -0.0197302 MAXIMUM GRADIENT = 0.1601160 RMS GRADIENT = 0.0477294 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0713987025 PREDICTED ENERGY CHANGE WAS -0.1170399512 RATIO= 0.610 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.956247 TRIM/QA LAMBDA FOR NON-TS MODES = -0.18537534 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.2818436860 0.1483458643 -0.0157993607 C 6.0 -2.0497433662 0.4602493697 -0.0497810908 C 6.0 -3.4846032708 0.4447875834 0.0315288016 C 6.0 1.8008773724 0.3917783548 0.0149213068 O 8.0 1.3255565442 1.6633017494 0.0193138720 O 8.0 1.0742200242 -0.5796940747 0.0078976835 O 8.0 -1.3074031869 1.5307991963 0.0167118239 O 8.0 -1.5358089521 -0.7526474442 0.0163333578 H 1.0 0.4462897848 1.7068310103 0.3951498694 H 1.0 -0.6066304021 -0.8992071296 -0.2466578124 H 1.0 4.0433598889 1.0206408051 0.2191016989 H 1.0 4.3899866245 -0.1473646280 -0.1867345288 H 1.0 3.2182017200 -0.9390030227 -0.2411849296 H 1.0 -4.1626045773 1.2705246957 0.4124774258 H 1.0 -4.6108149937 0.2000811203 0.0839161994 H 1.0 -3.7306268957 -0.6653334501 -0.0533943167 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.3408107 6.7731028 1.5011543 * 2 C 5.3408107 0.0000000 1.4372450 * 3.8517729 3 C 6.7731028 1.4372450 * 0.0000000 5.2857725 4 C 1.5011543 * 3.8517729 5.2857725 0.0000000 5 O 2.4745472 * 3.5839585 4.9621128 1.3574686 * 6 O 2.3246948 * 3.2930163 4.6725786 1.2131937 * 7 O 4.7930597 1.3044413 * 2.4330723 * 3.3104048 8 O 4.9012854 1.3189459 * 2.2873305 * 3.5274903 9 H 3.2616133 2.8252630 * 4.1445017 1.9258361 * 10 H 4.0337196 1.9923497 * 3.1884851 2.7442961 * 11 H 1.1815176 * 6.1247240 7.5522857 2.3379233 * 12 H 1.1595880 * 6.4697816 7.8998386 2.6523248 * 13 H 1.1122844 * 5.4539699 6.8495871 1.9609635 * 14 H 7.5407239 2.3096345 * 1.1343057 * 6.0409737 15 H 7.8934581 2.5777219 * 1.1536804 * 6.4149285 16 H 7.0596198 2.0229481 * 1.1402229 * 5.6320238 O O O O 1 C 2.4745472 * 2.3246948 * 4.7930597 4.9012854 2 C 3.5839585 3.2930163 1.3044413 * 1.3189459 * 3 C 4.9621128 4.6725786 2.4330723 * 2.2873305 * 4 C 1.3574686 * 1.2131937 * 3.3104048 3.5274903 5 O 0.0000000 2.2570624 * 2.6362930 * 3.7448941 6 O 2.2570624 * 0.0000000 3.1821987 2.6157667 * 7 O 2.6362930 * 3.1821987 0.0000000 2.2948416 * 8 O 3.7448941 2.6157667 * 2.2948416 * 0.0000000 9 H 0.9572134 * 2.4025939 * 1.8026762 * 3.1813915 10 H 3.2203321 1.7297818 * 2.5427105 * 0.9767379 * 11 H 2.7998899 * 3.3795666 5.3788371 5.8577121 12 H 3.5653472 3.3494923 5.9428844 5.9600887 13 H 3.2283054 2.1881048 * 5.1621249 4.7646261 14 H 5.5162273 5.5687814 2.8942267 * 3.3391931 15 H 6.1143843 5.7387674 3.5620018 3.2199257 16 H 5.5671195 4.8060009 3.2710742 2.1976605 * H H H H 1 C 3.2616133 4.0337196 1.1815176 * 1.1595880 * 2 C 2.8252630 * 1.9923497 * 6.1247240 6.4697816 3 C 4.1445017 3.1884851 7.5522857 7.8998386 4 C 1.9258361 * 2.7442961 * 2.3379233 * 2.6523248 * 5 O 0.9572134 * 3.2203321 2.7998899 * 3.5653472 6 O 2.4025939 * 1.7297818 * 3.3795666 3.3494923 7 O 1.8026762 * 2.5427105 * 5.3788371 5.9428844 8 O 3.1813915 0.9767379 * 5.8577121 5.9600887 9 H 0.0000000 2.8830527 * 3.6661647 4.3965186 10 H 2.8830527 * 0.0000000 5.0522428 5.0532207 11 H 3.6661647 5.0522428 0.0000000 1.2841689 * 12 H 4.3965186 5.0532207 1.2841689 * 0.0000000 13 H 3.8844376 3.8250431 2.1755353 * 1.4151806 * 14 H 4.6295324 4.2174812 8.2120454 8.6900104 15 H 5.2859692 4.1654781 8.6940403 9.0115703 16 H 4.8244159 3.1386943 7.9593740 8.1382084 H H H H 1 C 1.1122844 * 7.5407239 7.8934581 7.0596198 2 C 5.4539699 2.3096345 * 2.5777219 * 2.0229481 * 3 C 6.8495871 1.1343057 * 1.1536804 * 1.1402229 * 4 C 1.9609635 * 6.0409737 6.4149285 5.6320238 5 O 3.2283054 5.5162273 6.1143843 5.5671195 6 O 2.1881048 * 5.5687814 5.7387674 4.8060009 7 O 5.1621249 2.8942267 * 3.5620018 3.2710742 8 O 4.7646261 3.3391931 3.2199257 2.1976605 * 9 H 3.8844376 4.6295324 5.2859692 4.8244159 10 H 3.8250431 4.2174812 4.1654781 3.1386943 11 H 2.1755353 * 8.2120454 8.6940403 7.9593740 12 H 1.4151806 * 8.6900104 9.0115703 8.1382084 13 H 0.0000000 7.7321141 7.9181252 6.9567506 14 H 7.7321141 0.0000000 1.2061072 * 2.0374464 * 15 H 7.9181252 1.2061072 * 0.0000000 1.2419854 * 16 H 6.9567506 2.0374464 * 1.2419854 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.45% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 95.45% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.765343655 -64.765343655 0.086050903 0.075908986 2 1 0 -64.820237372 -0.054893716 0.050862178 0.029407679 3 2 0 -64.830369730 -0.010132358 0.030134734 0.009088371 4 3 0 -64.832021820 -0.001652091 0.024631261 0.005195889 5 4 0 -64.832550120 -0.000528300 0.030501414 0.003684799 6 5 0 -64.832891951 -0.000341830 0.019181521 0.001665407 7 6 0 -64.832966829 -0.000074879 0.003373697 0.000309456 8 7 0 -64.832969825 -0.000002995 0.000803027 0.000083447 9 8 0 -64.832970033 -0.000000209 0.000465026 0.000064496 10 9 0 -64.832970110 -0.000000077 0.000259994 0.000030070 11 10 0 -64.832970135 -0.000000025 0.000118699 0.000011185 12 11 0 -64.832970138 -0.000000003 0.000020961 0.000002364 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.8329701377 AFTER 12 ITERATIONS HEAT OF FORMATION IS 16.35956 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 91.84% NSERCH= 4 ENERGY= -64.8329701 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0123759 -0.0238797 -0.0077085 2 C 6.0 -0.0310808 -0.1170256 0.0028173 3 C 6.0 0.0077563 0.0174516 -0.0119983 4 C 6.0 -0.0651160 -0.0395667 0.0295812 5 O 8.0 -0.0214526 0.0148901 -0.0062588 6 O 8.0 0.0284352 0.0245268 -0.0029491 7 O 8.0 0.0478935 0.0808350 0.0051991 8 O 8.0 -0.0140268 0.0334982 0.0086877 9 H 1.0 0.0141726 0.0039782 0.0058089 10 H 1.0 0.0116873 -0.0174124 -0.0075470 11 H 1.0 0.0293688 0.0164260 -0.0291924 12 H 1.0 0.0000286 -0.0141304 0.0497138 13 H 1.0 -0.0018888 0.0211710 -0.0346376 14 H 1.0 -0.0264920 -0.0046799 -0.0213423 15 H 1.0 0.0104124 -0.0048808 0.0483088 16 H 1.0 -0.0020733 0.0087986 -0.0284827 MAXIMUM GRADIENT = 0.1170256 RMS GRADIENT = 0.0311659 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0440523218 PREDICTED ENERGY CHANGE WAS -0.0883879030 RATIO= 0.498 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.531414 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01324881 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3024041663 0.1618484592 -0.0075635854 C 6.0 -2.0240634522 0.5169281456 -0.0683275761 C 6.0 -3.4712707175 0.4301137285 0.0534395612 C 6.0 1.8177340546 0.4947241361 -0.0238073187 O 8.0 1.3861788144 1.6704627343 0.0258592391 O 8.0 1.0458008881 -0.6483967863 0.0128843244 O 8.0 -1.3113680337 1.5158608538 0.0161497587 O 8.0 -1.5703054661 -0.7950611107 0.0129140803 H 1.0 0.4293322774 1.6770522046 0.3824439447 H 1.0 -0.6139899071 -0.8600112276 -0.2432910540 H 1.0 3.9886174675 0.9996796252 0.2685680557 H 1.0 4.4021664012 -0.1283840577 -0.2714661538 H 1.0 3.2267173136 -0.9670869999 -0.1814353807 H 1.0 -4.1174800043 1.2881775152 0.4537870846 H 1.0 -4.6709105383 0.1992343177 -0.0005886845 H 1.0 -3.7274632639 -0.7010515381 -0.0057662954 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.3386357 6.7792595 1.5216161 * 2 C 5.3386357 0.0000000 1.4549133 * 3.8421196 3 C 6.7792595 1.4549133 * 0.0000000 5.2899634 4 C 1.5216161 * 3.8421196 5.2899634 0.0000000 5 O 2.4390477 * 3.6012866 5.0133863 1.2534225 * 6 O 2.3977435 * 3.2846072 4.6442185 1.3798379 * 7 O 4.8084099 1.2300153 * 2.4177297 * 3.2917467 8 O 4.9658226 1.3906158 * 2.2619382 * 3.6254250 9 H 3.2714661 2.7510422 * 4.1082604 1.8683145 * 10 H 4.0543689 1.9786060 * 3.1490515 2.7922683 * 11 H 1.1176307 * 6.0414303 7.4846922 2.2479320 * 12 H 1.1676286 * 6.4617431 7.8999048 2.6699980 * 13 H 1.1447511 * 5.4576362 6.8461945 2.0364116 * 14 H 7.5190520 2.2912490 * 1.1463586 * 6.0070318 15 H 7.9734054 2.6667053 * 1.2228492 * 6.4954108 16 H 7.0826292 2.0949843 * 1.1613246 * 5.6726906 O O O O 1 C 2.4390477 * 2.3977435 * 4.8084099 4.9658226 2 C 3.6012866 3.2846072 1.2300153 * 1.3906158 * 3 C 5.0133863 4.6442185 2.4177297 * 2.2619382 * 4 C 1.2534225 * 1.3798379 * 3.2917467 3.6254250 5 O 0.0000000 2.3437438 * 2.7019909 * 3.8496460 6 O 2.3437438 * 0.0000000 3.2000417 2.6202143 * 7 O 2.7019909 * 3.2000417 0.0000000 2.3253859 * 8 O 3.8496460 2.6202143 * 2.3253859 * 0.0000000 9 H 1.0211520 * 2.4339928 * 1.7861108 * 3.2010073 10 H 3.2367291 1.6927232 * 2.4896614 * 0.9921689 * 11 H 2.6984337 * 3.3825581 5.3310416 5.8470572 12 H 3.5242635 3.4082925 5.9523726 6.0162904 13 H 3.2229213 2.2126274 * 5.1767063 4.8040392 14 H 5.5334912 5.5321049 2.8491456 * 3.3199925 15 H 6.2332611 5.7792257 3.6083669 3.2561569 16 H 5.6368799 4.7735910 3.2791305 2.1592861 * H H H H 1 C 3.2714661 4.0543689 1.1176307 * 1.1676286 * 2 C 2.7510422 * 1.9786060 * 6.0414303 6.4617431 3 C 4.1082604 3.1490515 7.4846922 7.8999048 4 C 1.8683145 * 2.7922683 * 2.2479320 * 2.6699980 * 5 O 1.0211520 * 3.2367291 2.6984337 * 3.5242635 6 O 2.4339928 * 1.6927232 * 3.3825581 3.4082925 7 O 1.7861108 * 2.4896614 * 5.3310416 5.9523726 8 O 3.2010073 0.9921689 * 5.8470572 6.0162904 9 H 0.0000000 2.8136731 * 3.6249569 4.4125514 10 H 2.8136731 * 0.0000000 4.9904353 5.0693092 11 H 3.6249569 4.9904353 0.0000000 1.3172651 * 12 H 4.4125514 5.0693092 1.3172651 * 0.0000000 13 H 3.8903464 3.8426974 2.1566562 * 1.4467926 * 14 H 4.5639692 4.1683421 8.1133442 8.6670072 15 H 5.3238272 4.1999417 8.7006082 9.0830300 16 H 4.8046887 3.1265640 7.9060513 8.1541047 H H H H 1 C 1.1447511 * 7.5190520 7.9734054 7.0826292 2 C 5.4576362 2.2912490 * 2.6667053 * 2.0949843 * 3 C 6.8461945 1.1463586 * 1.2228492 * 1.1613246 * 4 C 2.0364116 * 6.0070318 6.4954108 5.6726906 5 O 3.2229213 5.5334912 6.2332611 5.6368799 6 O 2.2126274 * 5.5321049 5.7792257 4.7735910 7 O 5.1767063 2.8491456 * 3.6083669 3.2791305 8 O 4.8040392 3.3199925 3.2561569 2.1592861 * 9 H 3.8903464 4.5639692 5.3238272 4.8046887 10 H 3.8426974 4.1683421 4.1999417 3.1265640 11 H 2.1566562 * 8.1133442 8.7006082 7.9060513 12 H 1.4467926 * 8.6670072 9.0830300 8.1541047 13 H 0.0000000 7.7088884 7.9853326 6.9614842 14 H 7.7088884 0.0000000 1.3032805 * 2.0785415 * 15 H 7.9853326 1.3032805 * 0.0000000 1.3040837 * 16 H 6.9614842 2.0785415 * 1.3040837 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 92.16% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 92.16% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.798669339 -64.798669339 0.082486870 0.068007074 2 1 0 -64.839071023 -0.040401684 0.049700619 0.022579776 3 2 0 -64.846793966 -0.007722943 0.035802650 0.007887260 4 3 0 -64.848397915 -0.001603948 0.028985868 0.004375880 5 4 0 -64.848879559 -0.000481645 0.012367394 0.001480311 6 5 0 -64.848946288 -0.000066729 0.002763469 0.000308044 7 6 0 -64.848949915 -0.000003627 0.000513016 0.000113762 8 7 0 -64.848950126 -0.000000211 0.000155707 0.000022465 9 8 0 -64.848950139 -0.000000013 0.000029153 0.000007612 10 9 0 -64.848950141 -0.000000001 0.000023906 0.000002935 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.8489501409 AFTER 10 ITERATIONS HEAT OF FORMATION IS 6.33166 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 89.29% NSERCH= 5 ENERGY= -64.8489501 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0237711 -0.0010575 0.0065836 2 C 6.0 0.0212516 0.0264837 0.0004046 3 C 6.0 0.0468140 0.0103391 -0.0110236 4 C 6.0 -0.0166710 0.2069309 0.0256865 5 O 8.0 0.0623544 -0.0670859 -0.0251107 6 O 8.0 -0.0733363 -0.1239226 0.0030749 7 O 8.0 -0.0072075 0.0062842 0.0029392 8 O 8.0 -0.0233080 -0.0324107 0.0183988 9 H 1.0 -0.0241091 -0.0003114 0.0222895 10 H 1.0 0.0244486 -0.0045402 -0.0106102 11 H 1.0 0.0129119 -0.0004024 -0.0427204 12 H 1.0 0.0088875 -0.0128254 0.0571679 13 H 1.0 0.0024481 0.0022150 -0.0430163 14 H 1.0 -0.0305513 0.0054886 -0.0244428 15 H 1.0 -0.0158139 -0.0114964 0.0546913 16 H 1.0 -0.0118900 -0.0036891 -0.0343121 MAXIMUM GRADIENT = 0.2069309 RMS GRADIENT = 0.0445293 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0159800032 PREDICTED ENERGY CHANGE WAS -0.0401881102 RATIO= 0.398 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.777264 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06958045 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3145817611 0.1810701133 -0.0046094013 C 6.0 -2.0260941850 0.5384779341 -0.0811856267 C 6.0 -3.5013676894 0.4124264673 0.0770336039 C 6.0 1.8519301363 0.4226893237 -0.0764296229 O 8.0 1.3872877456 1.7065622097 0.0483077806 O 8.0 1.0661494780 -0.6036020792 0.0141099096 O 8.0 -1.3046131227 1.5006046063 0.0122737702 O 8.0 -1.5772050502 -0.7983559872 -0.0032612873 H 1.0 0.4277340218 1.6626813137 0.3598351407 H 1.0 -0.6298348035 -0.8321140133 -0.2337068192 H 1.0 3.9368454160 0.9803528425 0.3391156642 H 1.0 4.3981926513 -0.1004946544 -0.3801620273 H 1.0 3.2299833068 -0.9945973702 -0.1029546321 H 1.0 -4.0605609213 1.2960125568 0.5054546863 H 1.0 -4.7046067732 0.2077583176 -0.1085738666 H 1.0 -3.7163219716 -0.7253815807 0.0585527279 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.3531695 6.8203635 1.4842128 * 2 C 5.3531695 0.0000000 1.4890783 * 3.8797554 3 C 6.8203635 1.4890783 * 0.0000000 5.3555069 4 C 1.4842128 * 3.8797554 5.3555069 0.0000000 5 O 2.4585338 * 3.6100368 5.0571301 1.3710513 * 6 O 2.3814929 * 3.2977870 4.6795819 1.2957325 * 7 O 4.8040002 1.2062161 * 2.4523573 * 3.3366952 8 O 4.9888732 1.4123380 * 2.2748282 * 3.6407792 9 H 3.2652537 2.7348867 * 4.1329111 1.9381026 * 10 H 4.0789030 1.9624794 * 3.1450186 2.7853949 * 11 H 1.0696784 * 5.9940433 7.4644653 2.1978485 * 12 H 1.1809026 * 6.4629045 7.9293865 2.6171411 * 13 H 1.1828029 * 5.4751388 6.8791859 1.9769764 * 14 H 7.4763622 2.2487909 * 1.1300292 * 6.0049008 15 H 8.0199068 2.6989915 * 1.2345540 * 6.5601376 16 H 7.0893760 2.1151212 * 1.1580821 * 5.6869780 O O O O 1 C 2.4585338 * 2.3814929 * 4.8040002 4.9888732 2 C 3.6100368 3.2977870 1.2062161 * 1.4123380 * 3 C 5.0571301 4.6795819 2.4523573 * 2.2748282 * 4 C 1.3710513 * 1.2957325 * 3.3366952 3.6407792 5 O 0.0000000 2.3326291 * 2.7000088 * 3.8814291 6 O 2.3326291 * 0.0000000 3.1698903 2.6505762 * 7 O 2.7000088 * 3.1698903 0.0000000 2.3151172 * 8 O 3.8814291 2.6505762 * 2.3151172 * 0.0000000 9 H 1.0098110 * 2.3797354 * 1.7742870 * 3.1950468 10 H 3.2547185 1.7291598 * 2.4407803 * 0.9755794 * 11 H 2.6668696 * 3.2947590 5.2773455 5.8039452 12 H 3.5375965 3.3927981 5.9362883 6.0278058 13 H 3.2733271 2.2019896 * 5.1770528 4.8122250 14 H 5.4823890 5.4893638 2.8071932 * 3.2881952 15 H 6.2755242 5.8288065 3.6395072 3.2869436 16 H 5.6534315 4.7842281 3.2823004 2.1412537 * H H H H 1 C 3.2652537 4.0789030 1.0696784 * 1.1809026 * 2 C 2.7348867 * 1.9624794 * 5.9940433 6.4629045 3 C 4.1329111 3.1450186 7.4644653 7.9293865 4 C 1.9381026 * 2.7853949 * 2.1978485 * 2.6171411 * 5 O 1.0098110 * 3.2547185 2.6668696 * 3.5375965 6 O 2.3797354 * 1.7291598 * 3.2947590 3.3927981 7 O 1.7742870 * 2.4407803 * 5.2773455 5.9362883 8 O 3.1950468 0.9755794 * 5.8039452 6.0278058 9 H 0.0000000 2.7739408 * 3.5748936 4.4069181 10 H 2.7739408 * 0.0000000 4.9464866 5.0830873 11 H 3.5748936 4.9464866 0.0000000 1.3778363 * 12 H 4.4069181 5.0830873 1.3778363 * 0.0000000 13 H 3.8894608 3.8654486 2.1437137 * 1.4969892 * 14 H 4.5056012 4.1042861 8.0053618 8.6188782 15 H 5.3551032 4.2072270 8.6874636 9.1120655 16 H 4.7923706 3.1021300 7.8459682 8.1503559 H H H H 1 C 1.1828029 * 7.4763622 8.0199068 7.0893760 2 C 5.4751388 2.2487909 * 2.6989915 * 2.1151212 * 3 C 6.8791859 1.1300292 * 1.2345540 * 1.1580821 * 4 C 1.9769764 * 6.0049008 6.5601376 5.6869780 5 O 3.2733271 5.4823890 6.2755242 5.6534315 6 O 2.2019896 * 5.4893638 5.8288065 4.7842281 7 O 5.1770528 2.8071932 * 3.6395072 3.2823004 8 O 4.8122250 3.2881952 3.2869436 2.1412537 * 9 H 3.8894608 4.5056012 5.3551032 4.7923706 10 H 3.8654486 4.1042861 4.2072270 3.1021300 11 H 2.1437137 * 8.0053618 8.6874636 7.8459682 12 H 1.4969892 * 8.6188782 9.1120655 8.1503559 13 H 0.0000000 7.6661001 8.0251736 6.9533962 14 H 7.6661001 0.0000000 1.4057466 * 2.0986320 * 15 H 8.0251736 1.4057466 * 0.0000000 1.3694481 * 16 H 6.9533962 2.0986320 * 1.3694481 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 87.93% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 87.93% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.893929444 -64.893929444 0.067849526 0.055259888 2 1 0 -64.918611072 -0.024681628 0.039444740 0.015568909 3 2 0 -64.923762176 -0.005151104 0.027862427 0.005185208 4 3 0 -64.924645604 -0.000883429 0.012492340 0.001766256 5 4 0 -64.924745497 -0.000099893 0.003590747 0.000443546 6 5 0 -64.924752685 -0.000007188 0.000809006 0.000112322 7 6 0 -64.924753129 -0.000000444 0.000217725 0.000031983 8 7 0 -64.924753168 -0.000000039 0.000057223 0.000009131 9 8 0 -64.924753171 -0.000000002 0.000008894 0.000002248 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.9247531706 AFTER 9 ITERATIONS HEAT OF FORMATION IS -41.23686 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 88.71% NSERCH= 6 ENERGY= -64.9247532 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019935 0.0532548 0.0252003 2 C 6.0 0.0488538 0.0671276 0.0007787 3 C 6.0 0.0427059 0.0091260 -0.0027723 4 C 6.0 0.0294869 0.0355782 -0.0010966 5 O 8.0 0.0223735 0.0416553 -0.0090605 6 O 8.0 -0.0499811 -0.0778330 0.0119291 7 O 8.0 -0.0160828 -0.0175351 0.0033074 8 O 8.0 -0.0143261 -0.0453894 0.0165157 9 H 1.0 -0.0312848 -0.0019375 0.0176455 10 H 1.0 0.0141465 0.0005654 -0.0073755 11 H 1.0 0.0019455 -0.0201223 -0.0508226 12 H 1.0 0.0223212 -0.0129845 0.0522659 13 H 1.0 -0.0050743 -0.0159522 -0.0436527 14 H 1.0 -0.0260258 0.0061592 -0.0299364 15 H 1.0 -0.0262168 -0.0147188 0.0549097 16 H 1.0 -0.0148350 -0.0069936 -0.0378356 MAXIMUM GRADIENT = 0.0778330 RMS GRADIENT = 0.0309256 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0758030297 PREDICTED ENERGY CHANGE WAS -0.0592262769 RATIO= 1.280 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.260237 TRIM/QA LAMBDA FOR NON-TS MODES = -0.22418485 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3082099785 0.1373649947 -0.0282247422 C 6.0 -2.0583277452 0.5247536459 -0.0858703341 C 6.0 -3.5441875416 0.3938689374 0.0880890452 C 6.0 1.8466660723 0.3835338974 -0.0979355463 O 8.0 1.3722520475 1.6638507637 0.0648806255 O 8.0 1.1166008853 -0.5194560758 0.0028236769 O 8.0 -1.3134338902 1.4760059917 0.0053450732 O 8.0 -1.5619177619 -0.7616783430 -0.0268691851 H 1.0 0.4558018676 1.6600343313 0.3334722909 H 1.0 -0.6511538542 -0.8203459312 -0.2213382269 H 1.0 3.9137276043 0.9931337570 0.4208957047 H 1.0 4.3762677516 -0.0766112301 -0.4797380579 H 1.0 3.2365924997 -0.9919294951 -0.0252190622 H 1.0 -4.0109782612 1.2952207804 0.5578796190 H 1.0 -4.6965464898 0.2251255523 -0.2087264258 H 1.0 -3.6974731627 -0.7287815768 0.1243355450 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.3808104 6.8581831 1.4837686 * 2 C 5.3808104 0.0000000 1.5017230 * 3.9075651 3 C 6.8581831 1.5017230 * 0.0000000 5.3940722 4 C 1.4837686 * 3.9075651 5.3940722 0.0000000 5 O 2.4671361 * 3.6178925 5.0778707 1.3750597 * 6 O 2.2881277 * 3.3434133 4.7501981 1.1655636 * 7 O 4.8117230 1.2116386 * 2.4807517 * 3.3452046 8 O 4.9524161 1.3801490 * 2.2973677 * 3.5965268 9 H 3.2535486 2.7902613 * 4.2027733 1.9365096 * 10 H 4.0781203 1.9513541 * 3.1527301 2.7755467 * 11 H 1.1404828 * 6.0117915 7.4893509 2.2166509 * 12 H 1.1791512 * 6.4746267 7.9547087 2.5993059 * 13 H 1.1315671 * 5.5081927 6.9218678 1.9568042 * 14 H 7.4333482 2.1956497 * 1.1184954 * 5.9643326 15 H 8.0072723 2.6580197 * 1.2018756 * 6.5460674 16 H 7.0606714 2.0742070 * 1.1336465 * 5.6589867 O O O O 1 C 2.4671361 * 2.2881277 * 4.8117230 4.9524161 2 C 3.6178925 3.3434133 1.2116386 * 1.3801490 * 3 C 5.0778707 4.7501981 2.4807517 * 2.2973677 * 4 C 1.3750597 * 1.1655636 * 3.3452046 3.5965268 5 O 0.0000000 2.1990992 * 2.6929053 * 3.8080129 6 O 2.1990992 * 0.0000000 3.1443512 2.6896125 * 7 O 2.6929053 * 3.1443512 0.0000000 2.2516690 * 8 O 3.8080129 2.6896125 * 2.2516690 * 0.0000000 9 H 0.9550063 * 2.3013392 * 1.8087922 * 3.1726536 10 H 3.2167260 1.8071359 * 2.4006733 * 0.9331404 * 11 H 2.6524905 * 3.2072777 5.2658395 5.7673695 12 H 3.5142464 3.3248166 5.9176542 5.9947022 13 H 3.2460826 2.1721837 * 5.1763288 4.8040315 14 H 5.4183120 5.4674681 2.7594788 * 3.2512555 15 H 6.2430046 5.8644554 3.6133059 3.2913145 16 H 5.6062767 4.8201547 3.2494446 2.1411543 * H H H H 1 C 3.2535486 4.0781203 1.1404828 * 1.1791512 * 2 C 2.7902613 * 1.9513541 * 6.0117915 6.4746267 3 C 4.2027733 3.1527301 7.4893509 7.9547087 4 C 1.9365096 * 2.7755467 * 2.2166509 * 2.5993059 * 5 O 0.9550063 * 3.2167260 2.6524905 * 3.5142464 6 O 2.3013392 * 1.8071359 * 3.2072777 3.3248166 7 O 1.8087922 * 2.4006733 * 5.2658395 5.9176542 8 O 3.1726536 0.9331404 * 5.7673695 5.9947022 9 H 0.0000000 2.7722648 * 3.5227333 4.3643214 10 H 2.7722648 * 0.0000000 4.9537174 5.0887012 11 H 3.5227333 4.9537174 0.0000000 1.4729015 * 12 H 4.3643214 5.0887012 1.4729015 * 0.0000000 13 H 3.8593222 3.8964696 2.1442963 * 1.5307693 * 14 H 4.4872678 4.0461368 7.9316445 8.5618029 15 H 5.3758382 4.1783216 8.6673572 9.0818748 16 H 4.7958183 3.0672358 7.8091816 8.1225318 H H H H 1 C 1.1315671 * 7.4333482 8.0072723 7.0606714 2 C 5.5081927 2.1956497 * 2.6580197 * 2.0742070 * 3 C 6.9218678 1.1184954 * 1.2018756 * 1.1336465 * 4 C 1.9568042 * 5.9643326 6.5460674 5.6589867 5 O 3.2460826 5.4183120 6.2430046 5.6062767 6 O 2.1721837 * 5.4674681 5.8644554 4.8201547 7 O 5.1763288 2.7594788 * 3.6133059 3.2494446 8 O 4.8040315 3.2512555 3.2913145 2.1411543 * 9 H 3.8593222 4.4872678 5.3758382 4.7958183 10 H 3.8964696 4.0461368 4.1783216 3.0672358 11 H 2.1442963 * 7.9316445 8.6673572 7.8091816 12 H 1.5307693 * 8.5618029 9.0818748 8.1225318 13 H 0.0000000 7.6222269 8.0280503 6.9406686 14 H 7.6222269 0.0000000 1.4841807 * 2.0935213 * 15 H 8.0280503 1.4841807 * 0.0000000 1.4209210 * 16 H 6.9406686 2.0935213 * 1.4209210 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5108 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 89.06% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 89.06% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -64.960723651 -64.960723651 0.051358394 0.059798130 2 1 0 -64.979354144 -0.018630493 0.029544001 0.019000868 3 2 0 -64.982909483 -0.003555339 0.014272055 0.003765303 4 3 0 -64.983267872 -0.000358389 0.005624942 0.001042040 5 4 0 -64.983297997 -0.000030125 0.001984997 0.000272177 6 5 0 -64.983300628 -0.000002631 0.000327958 0.000050714 7 6 0 -64.983300714 -0.000000086 0.000069251 0.000013616 8 7 0 -64.983300721 -0.000000007 0.000020119 0.000004965 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-PM3 ENERGY IS -64.9833007207 AFTER 8 ITERATIONS HEAT OF FORMATION IS -77.97708 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 89.55% NSERCH= 7 ENERGY= -64.9833007 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0496919 0.0056442 0.0082409 2 C 6.0 0.0343926 0.0386228 0.0045627 3 C 6.0 0.0332038 0.0051972 0.0008128 4 C 6.0 -0.0855966 -0.1160362 0.0098593 5 O 8.0 -0.0206166 0.0179425 0.0068389 6 O 8.0 0.0983450 0.0953692 -0.0010702 7 O 8.0 -0.0059584 -0.0116358 0.0042853 8 O 8.0 0.0267733 -0.0214899 0.0052157 9 H 1.0 0.0098762 0.0019625 0.0041318 10 H 1.0 -0.0294993 -0.0028040 0.0010262 11 H 1.0 0.0230326 0.0150212 -0.0312010 12 H 1.0 0.0306762 -0.0162266 0.0462691 13 H 1.0 -0.0067701 -0.0018866 -0.0400872 14 H 1.0 -0.0194191 0.0077694 -0.0314006 15 H 1.0 -0.0279000 -0.0170352 0.0526152 16 H 1.0 -0.0108477 -0.0004149 -0.0400988 MAXIMUM GRADIENT = 0.1160362 RMS GRADIENT = 0.0362155 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0585475502 PREDICTED ENERGY CHANGE WAS -0.0747135070 RATIO= 0.784 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.050971 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16202040 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3348061336 0.1155024244 -0.0463808596 C 6.0 -2.0732645458 0.5008039967 -0.0950615778 C 6.0 -3.5836503439 0.3803645069 0.0962492764 C 6.0 1.9015843337 0.3901024186 -0.1279018995 O 8.0 1.3669229132 1.6727385049 0.0778782863 O 8.0 1.0936162428 -0.5273812189 -0.0014329737 O 8.0 -1.3296509677 1.4548333596 -0.0013078170 O 8.0 -1.5857554241 -0.7205989927 -0.0466608733 H 1.0 0.4692907425 1.6487280393 0.3085402539 H 1.0 -0.6441857213 -0.8043862087 -0.2153966667 H 1.0 3.8763006721 0.9874620082 0.5037671872 H 1.0 4.3501584922 -0.0508611556 -0.5919208067 H 1.0 3.2448442677 -0.9930513342 0.0626440613 H 1.0 -3.9593639666 1.2938131492 0.6213199990 H 1.0 -4.6924471757 0.2454022058 -0.3215890219 H 1.0 -3.6771056527 -0.7393817035 0.2010534321 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.4219974 6.9249935 1.4615661 * 2 C 5.4219974 0.0000000 1.5272101 * 3.9765257 3 C 6.9249935 1.5272101 * 0.0000000 5.4898213 4 C 1.4615661 * 3.9765257 5.4898213 0.0000000 5 O 2.5125662 * 3.6384376 5.1165167 1.4047646 * 6 O 2.3320060 * 3.3309256 4.7655395 1.2290578 * 7 O 4.8531432 1.2132283 * 2.4989025 * 3.4044911 8 O 4.9910912 1.3159913 * 2.2856352 * 3.6608464 9 H 3.2692397 2.8187251 * 4.2520754 1.9560381 * 10 H 4.0874366 1.9391411 * 3.1845266 2.8134327 * 11 H 1.1645569 * 5.9993965 7.4956993 2.1576258 * 12 H 1.1645733 * 6.4661864 7.9752653 2.5308650 * 13 H 1.1175290 * 5.5261882 6.9653240 1.9374647 * 14 H 7.4188381 2.1678185 * 1.1185922 * 5.9773524 15 H 8.0330199 2.6413372 * 1.1925746 * 6.5984623 16 H 7.0681651 2.0489146 * 1.1285165 * 5.7013795 O O O O 1 C 2.5125662 * 2.3320060 * 4.8531432 4.9910912 2 C 3.6384376 3.3309256 1.2132283 * 1.3159913 * 3 C 5.1165167 4.7655395 2.4989025 * 2.2856352 * 4 C 1.4047646 * 1.2290578 * 3.4044911 3.6608464 5 O 0.0000000 2.2184485 * 2.7065225 * 3.8028783 6 O 2.2184485 * 0.0000000 3.1307185 2.6867101 * 7 O 2.7065225 * 3.1307185 0.0000000 2.1909250 * 8 O 3.8028783 2.6867101 * 2.1909250 * 0.0000000 9 H 0.9271057 * 2.2850202 * 1.8356994 * 3.1564368 10 H 3.2041715 1.7727007 * 2.3706053 * 0.9602320 * 11 H 2.6358987 * 3.2083188 5.2512350 5.