----- 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 -0.028506 0.010809 0.022950 28 O 7 Z 0.001368 0.002672 0.000312 0.005554 -0.003176 29 O 8 S 0.277064 0.024265 0.783256 -0.276050 -0.120519 30 O 8 X -0.057148 0.014260 0.054082 -0.012489 0.040597 31 O 8 Y 0.045782 -0.004013 0.003211 0.001534 -0.038497 32 O 8 Z -0.006856 -0.002401 -0.025584 0.008547 -0.005929 33 H 9 S 0.023974 0.121280 0.061201 0.186235 -0.076719 34 H 10 S 0.094090 0.036007 0.311751 -0.096727 0.059912 35 H 11 S 0.011826 0.202470 -0.084845 -0.177496 -0.104296 36 H 12 S 0.012323 0.213255 -0.098162 -0.222049 -0.096897 37 H 13 S 0.013087 0.203378 -0.073936 -0.180253 -0.011963 38 H 14 S 0.243030 -0.026714 -0.124280 0.035240 0.046313 39 H 15 S 0.292525 -0.032398 -0.143726 0.038097 0.068448 40 H 16 S 0.295074 -0.030042 -0.090691 0.019974 0.041160 6 7 8 9 10 -1.0113 -0.8431 -0.7893 -0.6825 -0.6574 A A A A A 1 C 1 S -0.025409 -0.024246 0.079749 0.012038 0.040300 2 C 1 X -0.007593 -0.063403 0.594543 -0.015649 -0.265433 3 C 1 Y -0.026933 0.005637 -0.052659 0.094079 -0.342382 4 C 1 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 22 O 6 X 0.026869 0.045624 -0.105566 -0.102076 -0.020781 23 O 6 Y 0.006603 0.023668 -0.052532 -0.037455 -0.128476 24 O 6 Z 0.001014 0.002450 0.000440 -0.010631 -0.002111 25 O 7 S 0.847326 -0.233100 -0.062510 -0.090179 -0.039119 26 O 7 X -0.057308 -0.072846 0.021834 -0.121669 0.091576 27 O 7 Y -0.043748 -0.051323 0.005985 -0.012577 0.048701 28 O 7 Z 0.003555 -0.006100 0.005527 0.002894 0.021336 29 O 8 S -0.191681 -0.087251 -0.050724 0.023658 -0.010036 30 O 8 X -0.000636 -0.150004 0.025759 0.315503 0.094991 31 O 8 Y 0.051736 0.105786 -0.007619 -0.168029 -0.079026 32 O 8 Z 0.001907 0.007490 -0.006850 -0.025962 -0.015094 33 H 9 S 0.054665 -0.058758 0.128902 -0.065367 0.292196 34 H 10 S -0.023879 -0.105003 0.039170 0.194429 0.072158 35 H 11 S -0.023547 -0.035335 0.270745 0.041375 -0.269937 36 H 12 S -0.012043 -0.048141 0.389731 -0.024555 -0.065576 37 H 13 S 0.013038 -0.009187 0.047928 -0.058000 0.241174 38 H 14 S -0.041461 -0.276344 -0.033843 0.305576 0.000994 39 H 15 S -0.098437 -0.400204 -0.055007 -0.078773 -0.041232 40 H 16 S -0.085948 -0.105462 -0.013967 -0.373471 -0.027216 11 12 13 14 15 -0.6152 -0.5737 -0.5192 -0.5036 -0.4615 A A A A A 1 C 1 S 0.071808 0.073337 -0.004402 -0.000644 -0.007522 2 C 1 X -0.109263 -0.108233 0.031999 -0.020386 0.001238 3 C 1 Y 0.376452 0.305508 0.094152 -0.039616 -0.280708 4 C 1 Z 0.090664 0.127813 0.234768 -0.339658 0.321979 5 C 2 S -0.137234 0.182517 -0.123892 -0.003501 0.097545 6 C 2 X -0.256978 0.320130 -0.230054 -0.013445 0.153487 7 C 2 Y -0.015900 -0.075587 -0.116249 -0.041699 0.148575 8 C 2 Z -0.080260 0.103785 0.361961 0.395821 0.154564 9 C 3 S 0.054500 -0.079332 0.011955 -0.042361 -0.040434 10 C 3 X 0.122858 -0.121608 0.116510 0.057265 -0.008559 11 C 3 Y -0.262035 0.127940 -0.016070 -0.151827 -0.181072 12 C 3 Z -0.128493 0.148811 0.450521 0.498396 0.182952 13 C 4 S -0.041475 -0.078925 0.090245 -0.078132 -0.031977 14 C 4 X 0.264735 0.272947 -0.102938 0.088994 -0.010200 15 C 4 Y 0.190768 0.022620 -0.108344 0.139483 0.121973 16 C 4 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 -0.081374 34 H 10 S 0.207015 -0.144068 -0.085392 0.038219 0.171198 35 H 11 S 0.181233 0.165809 0.108075 -0.090003 -0.148739 36 H 12 S -0.132058 -0.125425 -0.029285 0.029576 0.061847 37 H 13 S -0.238438 -0.201514 -0.105417 0.083171 0.152806 38 H 14 S -0.220145 0.146301 0.057299 -0.034494 -0.135121 39 H 15 S -0.042060 0.047600 -0.062387 -0.014639 0.034206 40 H 16 S 0.198436 -0.123134 -0.050705 0.053551 0.137922 16 17 18 19 20 -0.4304 -0.3800 -0.3604 -0.3411 -0.3257 A A A A A 1 C 1 S -0.027560 0.027223 0.015856 -0.035883 -0.114882 2 C 1 X 0.020192 -0.033622 -0.019860 0.028090 0.107252 3 C 1 Y -0.197844 -0.072313 0.003501 0.118512 0.081483 4 C 1 Z 0.144396 -0.206013 -0.249111 -0.531195 -0.122926 5 C 2 S -0.092435 -0.011668 -0.029540 0.041871 -0.034811 6 C 2 X -0.128373 -0.054284 -0.025987 0.066577 -0.053397 7 C 2 Y -0.125207 -0.362498 0.040970 0.205262 -0.143094 8 C 2 Z -0.074202 -0.069100 0.007177 0.032635 -0.017043 9 C 3 S 0.012282 0.025330 0.051706 -0.049612 0.058164 10 C 3 X 0.002706 0.028317 -0.017459 -0.020660 0.032995 11 C 3 Y 0.113122 0.075684 0.056878 -0.037306 -0.005631 12 C 3 Z -0.084907 0.076085 -0.332072 0.082318 -0.020866 13 C 4 S -0.090208 -0.030214 -0.019282 0.037880 0.123972 14 C 4 X 0.069027 0.029572 0.026257 -0.020040 -0.116250 15 C 4 Y 0.170594 0.260677 0.137561 0.025881 -0.186211 16 C 4 Z 0.177057 0.003063 -0.014482 -0.032213 -0.030540 17 O 5 S 0.071016 -0.107497 -0.058169 -0.057754 -0.014407 18 O 5 X 0.473678 0.011702 -0.009895 0.064967 0.328013 19 O 5 Y 0.232016 -0.232329 -0.096375 0.072494 0.339584 20 O 5 Z 0.078453 0.251764 0.235038 0.595423 0.154046 21 O 6 S 0.130860 0.028513 0.038582 -0.001633 -0.083861 22 O 6 X -0.015471 -0.335169 -0.168495 0.103651 0.462814 23 O 6 Y -0.282605 0.102259 0.070291 -0.031967 -0.220632 24 O 6 Z 0.105767 -0.011335 0.058567 0.018662 -0.056735 25 O 7 S 0.105837 0.049254 -0.008455 -0.061257 0.033509 26 O 7 X 0.011061 0.397075 0.059886 -0.234694 0.237976 27 O 7 Y 0.238604 0.045016 -0.003197 -0.061648 -0.007645 28 O 7 Z -0.050091 0.000539 0.058881 0.068525 0.001553 29 O 8 S 0.106809 -0.086609 0.049921 0.020994 -0.017736 30 O 8 X -0.393914 -0.003206 0.099586 -0.158549 0.361087 31 O 8 Y -0.216717 0.289144 0.096966 -0.280754 0.357197 32 O 8 Z 0.058472 -0.328862 0.801590 -0.236634 0.033792 33 H 9 S -0.170623 0.116368 0.082157 0.099593 -0.005609 34 H 10 S -0.169677 0.077761 -0.068222 -0.031454 0.063357 35 H 11 S -0.125983 -0.130060 -0.067422 -0.015121 0.086502 36 H 12 S 0.063905 0.048702 0.028596 0.035415 0.016975 37 H 13 S 0.132502 0.086930 0.033887 -0.010879 -0.047561 38 H 14 S 0.098777 0.182528 -0.040623 -0.082251 0.044429 39 H 15 S -0.024903 -0.044009 0.001751 0.030027 -0.025459 40 H 16 S -0.088213 -0.180613 0.001699 0.101818 -0.073270 21 22 23 24 25 -0.2877 -0.2838 -0.2763 -0.2497 -0.0498 A A A A A 1 C 1 S -0.008890 0.003939 0.016117 0.000562 -0.002693 2 C 1 X 0.009248 -0.003392 -0.013994 0.012596 0.001331 3 C 1 Y -0.046608 0.039913 0.009690 -0.060997 -0.001117 4 C 1 Z 0.194219 -0.210655 -0.003076 0.021065 0.004736 5 C 2 S 0.017664 -0.000744 0.004423 -0.006124 0.124863 6 C 2 X 0.017410 -0.008414 -0.022697 -0.005270 -0.126284 7 C 2 Y 0.015640 -0.019489 -0.078946 0.021313 -0.005334 8 C 2 Z 0.101908 0.049037 -0.022542 -0.003020 0.020508 9 C 3 S 0.014011 0.011948 -0.033485 0.000978 -0.089954 10 C 3 X -0.034041 -0.014277 -0.020957 0.003471 0.078660 11 C 3 Y 0.052739 0.015423 -0.036800 -0.001539 0.012504 12 C 3 Z -0.229915 -0.108880 0.019943 0.013550 0.014976 13 C 4 S 0.008465 -0.004481 -0.012028 0.049266 0.003712 14 C 4 X -0.013493 0.008593 0.010037 -0.019694 -0.000258 15 C 4 Y 0.033016 -0.027282 -0.029745 -0.097595 0.009378 16 C 4 Z -0.052181 0.071317 -0.011023 -0.030489 -0.002578 17 O 5 S -0.030749 0.018209 0.024154 -0.030510 -0.007762 18 O 5 X 0.066498 -0.011178 -0.081917 0.281808 0.008674 19 O 5 Y -0.000933 0.021871 -0.020556 0.488158 0.001139 20 O 5 Z 0.047172 -0.245609 0.110431 -0.019057 -0.008986 21 O 6 S -0.002840 0.002097 0.002075 0.006632 0.000770 22 O 6 X -0.010778 0.022393 -0.038983 -0.218830 0.002193 23 O 6 Y -0.017598 0.022165 0.057556 0.773545 -0.004064 24 O 6 Z -0.461045 0.771765 -0.148786 -0.010677 0.002495 25 O 7 S -0.015820 0.004788 0.004956 -0.003124 0.000001 26 O 7 X 0.023601 -0.049586 -0.525161 0.003069 0.064574 27 O 7 Y -0.000863 0.125578 0.735839 -0.016839 0.009303 28 O 7 Z 0.806791 0.474124 -0.036777 -0.018701 -0.029328 29 O 8 S -0.008308 0.006617 0.009417 0.014283 0.007233 30 O 8 X -0.055605 0.058210 0.111510 0.007498 -0.011791 31 O 8 Y -0.018205 0.091938 0.323858 -0.018746 -0.019119 32 O 8 Z -0.086716 -0.132531 -0.021333 -0.020188 -0.008533 33 H 9 S 0.049508 -0.031747 -0.026887 0.023007 0.013680 34 H 10 S 0.008584 -0.005117 -0.005792 -0.023054 -0.003605 35 H 11 S 0.000840 -0.009345 0.010830 -0.014914 -0.005540 36 H 12 S -0.004693 0.016012 -0.014170 0.047171 0.006918 37 H 13 S 0.020876 -0.025297 -0.008769 -0.104400 -0.001209 38 H 14 S -0.034617 -0.011864 0.019705 -0.007996 -0.445153 39 H 15 S 0.011364 0.006314 0.029113 -0.000278 0.736149 40 H 16 S -0.000082 -0.014708 -0.042845 0.010586 -0.454823 26 27 28 29 30 -0.0244 0.0117 0.0385 0.0499 0.0880 A A A A A 1 C 1 S 0.002823 0.019532 -0.052482 0.581133 -0.222512 2 C 1 X 0.038164 -0.004433 -0.011819 0.216711 -0.140222 3 C 1 Y 0.070324 0.003476 0.053973 -0.284172 -0.431663 4 C 1 Z -0.018260 0.004546 0.050689 -0.081445 -0.078449 5 C 2 S -0.003016 -0.134155 -0.079433 -0.033322 0.092744 6 C 2 X -0.004107 0.067946 -0.044027 -0.020088 -0.009767 7 C 2 Y -0.005940 0.073374 0.204044 0.013948 -0.131437 8 C 2 Z 0.000511 0.114075 0.065379 0.013914 0.363413 9 C 3 S 0.003115 0.593067 -0.161092 -0.022154 -0.056822 10 C 3 X 0.001308 -0.342410 0.123160 0.038069 -0.088145 11 C 3 Y -0.002614 0.122103 0.546704 0.073610 0.142575 12 C 3 Z -0.001166 0.059933 0.058061 0.000871 -0.217635 13 C 4 S -0.157418 -0.022201 0.006283 -0.149910 0.093198 14 C 4 X -0.123903 0.008629 0.010892 -0.103066 0.059758 15 C 4 Y 0.004775 0.026768 0.097521 -0.043913 -0.180609 16 C 4 Z -0.022308 -0.000557 -0.034340 -0.012352 -0.070757 17 O 5 S 0.011385 0.000938 -0.053339 0.052478 0.063374 18 O 5 X 0.063231 -0.006637 0.019414 0.052874 0.036646 19 O 5 Y 0.022966 -0.008174 0.007317 -0.045571 -0.081679 20 O 5 Z 0.040031 0.000077 -0.042093 0.055726 0.088635 21 O 6 S -0.006900 0.019805 0.024240 0.018344 -0.038636 22 O 6 X -0.033805 0.001860 0.018018 0.052762 -0.166765 23 O 6 Y 0.097707 0.004527 -0.008448 -0.026042 -0.073725 24 O 6 Z 0.040500 -0.007954 0.008186 -0.009121 0.039862 25 O 7 S 0.004776 0.005431 -0.024467 0.014197 0.012397 26 O 7 X 0.005981 0.015597 0.186573 0.038441 0.026745 27 O 7 Y -0.008793 0.016897 0.129211 -0.010948 0.029993 28 O 7 Z 0.004581 -0.063462 -0.064629 0.004736 -0.111146 29 O 8 S 0.001074 0.060350 0.086910 0.020444 -0.077538 30 O 8 X 0.001849 -0.056967 -0.041910 0.008261 -0.046236 31 O 8 Y -0.001683 0.101333 0.241284 0.044593 -0.052131 32 O 8 Z -0.001876 -0.082314 -0.087829 -0.017528 -0.046376 33 H 9 S -0.023230 0.001257 0.107065 -0.079463 -0.109422 34 H 10 S -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 5.7493043 12 H 3.5098606 3.3437725 5.9056054 5.9984107 13 H 3.2608674 2.2019847 * 5.1886642 4.8395115 14 H 5.3673313 5.4071415 2.7072095 * 3.1840340 15 H 6.2380148 5.8462145 3.5879942 3.2650080 16 H 5.5924700 4.7797209 3.2196387 2.1060534 * H H H H 1 C 3.2692397 4.0874366 1.1645569 * 1.1645733 * 2 C 2.8187251 * 1.9391411 * 5.9993965 6.4661864 3 C 4.2520754 3.1845266 7.4956993 7.9752653 4 C 1.9560381 * 2.8134327 * 2.1576258 * 2.5308650 * 5 O 0.9271057 * 3.2041715 2.6358987 * 3.5098606 6 O 2.2850202 * 1.7727007 * 3.2083188 3.3437725 7 O 1.8356994 * 2.3706053 * 5.2512350 5.9056054 8 O 3.1564368 0.9602320 * 5.7493043 5.9984107 9 H 0.0000000 2.7444688 * 3.4760758 4.3313471 10 H 2.7444688 * 0.0000000 4.9155584 5.0648835 11 H 3.4760758 4.9155584 0.0000000 1.5821468 * 12 H 4.3313471 5.0648835 1.5821468 * 0.0000000 13 H 3.8396824 3.9035183 2.1250317 * 1.5930778 * 14 H 4.4538498 4.0116009 7.8425321 8.5046026 15 H 5.3860862 4.1835097 8.6403302 9.0514954 16 H 4.7861492 3.0620679 7.7541971 8.0956679 H H H H 1 C 1.1175290 * 7.4188381 8.0330199 7.0681651 2 C 5.5261882 2.1678185 * 2.6413372 * 2.0489146 * 3 C 6.9653240 1.1185922 * 1.1925746 * 1.1285165 * 4 C 1.9374647 * 5.9773524 6.5984623 5.7013795 5 O 3.2608674 5.3673313 6.2380148 5.5924700 6 O 2.2019847 * 5.4071415 5.8462145 4.7797209 7 O 5.1886642 2.7072095 * 3.5879942 3.2196387 8 O 4.8395115 3.1840340 3.2650080 2.1060534 * 9 H 3.8396824 4.4538498 5.3860862 4.7861492 10 H 3.9035183 4.0116009 4.1835097 3.0620679 11 H 2.1250317 * 7.8425321 8.6403302 7.7541971 12 H 1.5930778 * 8.5046026 9.0514954 8.0956679 13 H 0.0000000 7.5790820 8.0425119 6.9279792 14 H 7.5790820 0.0000000 1.5892306 * 2.0952745 * 15 H 8.0425119 1.5892306 * 0.0000000 1.5079366 * 16 H 6.9279792 2.0952745 * 1.5079366 * 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 = 0.03 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 90.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 90.00% -------------------------- 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 -65.026555482 -65.026555482 0.045543179 0.034409760 2 1 0 -65.037775342 -0.011219860 0.025593786 0.009230615 3 2 0 -65.039831257 -0.002055916 0.012569438 0.002189213 4 3 0 -65.040018646 -0.000187389 0.003874910 0.000647858 5 4 0 -65.040030099 -0.000011453 0.001066651 0.000177465 6 5 0 -65.040030900 -0.000000801 0.000184210 0.000030068 7 6 0 -65.040030935 -0.000000035 0.000040860 0.000013732 8 7 0 -65.040030939 -0.000000004 0.000019908 0.000005364 ----------------- 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 -65.0400309386 AFTER 8 ITERATIONS HEAT OF FORMATION IS -113.57688 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 90.41% NSERCH= 8 ENERGY= -65.0400309 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0594407 -0.0097333 -0.0010436 2 C 6.0 0.0549619 -0.0068250 0.0051814 3 C 6.0 0.0290643 0.0038774 0.0044157 4 C 6.0 0.0337705 -0.0400543 -0.0112032 5 O 8.0 -0.0666259 0.0356136 0.0206466 6 O 8.0 0.0073478 -0.0021673 0.0118296 7 O 8.0 -0.0097539 -0.0178461 0.0046658 8 O 8.0 -0.0145133 0.0318171 0.0092419 9 H 1.0 0.0386366 0.0071806 -0.0021788 10 H 1.0 -0.0040402 -0.0052869 -0.0037721 11 H 1.0 0.0211540 0.0287508 -0.0149917 12 H 1.0 0.0354043 -0.0163854 0.0329322 13 H 1.0 -0.0101887 -0.0008683 -0.0332146 14 H 1.0 -0.0125918 0.0156681 -0.0245104 15 H 1.0 -0.0379550 -0.0193529 0.0401150 16 H 1.0 -0.0052300 -0.0043881 -0.0381139 MAXIMUM GRADIENT = 0.0666259 RMS GRADIENT = 0.0255758 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0567302179 PREDICTED ENERGY CHANGE WAS -0.0586342537 RATIO= 0.968 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.636571 TRIM/QA LAMBDA FOR NON-TS MODES = -0.17057196 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3987854301 0.1208206373 -0.0537098262 C 6.0 -2.1267923372 0.5109413022 -0.1055819776 C 6.0 -3.6199215431 0.3695557826 0.0959534815 C 6.0 1.9047771282 0.3963384776 -0.1378617803 O 8.0 1.4218544902 1.6691733501 0.0687213785 O 8.0 1.0831242088 -0.5209311724 -0.0149112096 O 8.0 -1.3439808340 1.4438100779 -0.0096176815 O 8.0 -1.5872555403 -0.7286859808 -0.0687676816 H 1.0 0.4390115544 1.6325079875 0.2944466927 H 1.0 -0.6377011938 -0.7880714322 -0.2083346081 H 1.0 3.8326081001 0.9535245665 0.5684995023 H 1.0 4.3048528363 -0.0209947586 -0.6942734766 H 1.0 3.2587818614 -0.9945076635 0.1488339194 H 1.0 -3.9159673501 1.2788141901 0.6845901791 H 1.0 -4.6602897521 0.2749590466 -0.4286150738 H 1.0 -3.6597870589 -0.7431644109 0.2844281618 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5395753 7.0247075 1.5215296 * 2 C 5.5395753 0.0000000 1.5132882 * 4.0333272 3 C 7.0247075 1.5132882 * 0.0000000 5.5297091 4 C 1.5215296 * 4.0333272 5.5297091 0.0000000 5 O 2.5140886 * 3.7369476 5.2066547 1.3769530 * 6 O 2.4032556 * 3.3729136 4.7878907 1.2375839 * 7 O 4.9240306 1.2215757 * 2.5189430 * 3.4158559 8 O 5.0579139 1.3524537 * 2.3162468 * 3.6694340 9 H 3.3416572 2.8286542 * 4.2555124 1.9655723 * 10 H 4.1404369 1.9787331 * 3.2134608 2.8057066 * 11 H 1.1263847 * 6.0137109 7.4902949 2.1274245 * 12 H 1.1186561 * 6.4803992 7.9736464 2.4988246 * 13 H 1.1421831 * 5.5978133 7.0128472 1.9621356 * 14 H 7.4425563 2.1012254 * 1.1228923 * 5.9444307 15 H 8.0692630 2.5648874 * 1.1689682 * 6.5726230 16 H 7.1192874 2.0186535 * 1.1292733 * 5.6957151 O O O O 1 C 2.5140886 * 2.4032556 * 4.9240306 5.0579139 2 C 3.7369476 3.3729136 1.2215757 * 1.3524537 * 3 C 5.2066547 4.7878907 2.5189430 * 2.3162468 * 4 C 1.3769530 * 1.2375839 * 3.4158559 3.6694340 5 O 0.0000000 2.2177219 * 2.7761071 * 3.8501137 6 O 2.2177219 * 0.0000000 3.1226711 2.6789906 * 7 O 2.7761071 * 3.1226711 0.0000000 2.1868746 * 8 O 3.8501137 2.6789906 * 2.1868746 * 0.0000000 9 H 1.0090969 * 2.2688948 * 1.8185499 * 3.1325581 10 H 3.2181643 1.7521463 * 2.3493860 * 0.9615919 * 11 H 2.5639158 * 3.1739643 5.2317944 5.7105922 12 H 3.4279015 3.3303160 5.8756896 5.9673298 13 H 3.2366521 2.2326158 * 5.2111347 4.8581982 14 H 5.3873942 5.3590393 2.6691315 * 3.1655179 15 H 6.2596849 5.8130367 3.5411405 3.2527423 16 H 5.6292969 4.7575413 3.1987933 2.1024614 * H H H H 1 C 3.3416572 4.1404369 1.1263847 * 1.1186561 * 2 C 2.8286542 * 1.9787331 * 6.0137109 6.4803992 3 C 4.2555124 3.2134608 7.4902949 7.9736464 4 C 1.9655723 * 2.8057066 * 2.1274245 * 2.4988246 * 5 O 1.0090969 * 3.2181643 2.5639158 * 3.4279015 6 O 2.2688948 * 1.7521463 * 3.1739643 3.3303160 7 O 1.8185499 * 2.3493860 * 5.2317944 5.8756896 8 O 3.1325581 0.9615919 * 5.7105922 5.9673298 9 H 0.0000000 2.6965356 * 3.4716885 4.3193018 10 H 2.6965356 * 0.0000000 4.8600713 5.0252745 11 H 3.4716885 4.8600713 0.0000000 1.6635199 * 12 H 4.3193018 5.0252745 1.6635199 * 0.0000000 13 H 3.8566201 3.9182605 2.0736985 * 1.6591630 * 14 H 4.3867018 3.9769787 7.7562692 8.4363886 15 H 5.3262211 4.1665064 8.5781118 8.9739593 16 H 4.7375173 3.0623251 7.6873555 8.0569768 H H H H 1 C 1.1421831 * 7.4425563 8.0692630 7.1192874 2 C 5.5978133 2.1012254 * 2.5648874 * 2.0186535 * 3 C 7.0128472 1.1228923 * 1.1689682 * 1.1292733 * 4 C 1.9621356 * 5.9444307 6.5726230 5.6957151 5 O 3.2366521 5.3873942 6.2596849 5.6292969 6 O 2.2326158 * 5.3590393 5.8130367 4.7575413 7 O 5.2111347 2.6691315 * 3.5411405 3.1987933 8 O 4.8581982 3.1655179 3.2527423 2.1024614 * 9 H 3.8566201 4.3867018 5.3262211 4.7375173 10 H 3.9182605 3.9769787 4.1665064 3.0623251 11 H 2.0736985 * 7.7562692 8.5781118 7.6873555 12 H 1.6591630 * 8.4363886 8.9739593 8.0569768 13 H 0.0000000 7.5453332 8.0409383 6.9244606 14 H 7.5453332 0.0000000 1.6736090 * 2.0770545 * 15 H 8.0409383 1.6736090 * 0.0000000 1.5956227 * 16 H 6.9244606 2.0770545 * 1.5956227 * 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 = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 90.67% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 90.67% -------------------------- 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 -65.080977712 -65.080977712 0.028735282 0.038723033 2 1 0 -65.088956273 -0.007978561 0.020752276 0.009566277 3 2 0 -65.090298587 -0.001342314 0.008023670 0.001934543 4 3 0 -65.090401991 -0.000103404 0.002024785 0.000517789 5 4 0 -65.090408845 -0.000006854 0.000516726 0.000140168 6 5 0 -65.090409319 -0.000000475 0.000102289 0.000028474 7 6 0 -65.090409343 -0.000000024 0.000044449 0.000010437 8 7 0 -65.090409345 -0.000000002 0.000016209 0.000003356 ----------------- 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 -65.0904093453 AFTER 8 ITERATIONS HEAT OF FORMATION IS -145.19073 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 89.87% NSERCH= 9 ENERGY= -65.0904093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0043355 0.0100437 -0.0073088 2 C 6.0 0.0108178 0.0183585 0.0033620 3 C 6.0 0.0234261 0.0001807 0.0008606 4 C 6.0 0.0046443 -0.0156549 -0.0119701 5 O 8.0 0.0163078 0.0327271 0.0021806 6 O 8.0 -0.0101845 -0.0153887 0.0127372 7 O 8.0 0.0045630 -0.0083779 0.0060453 8 O 8.0 0.0042906 0.0013098 0.0092375 9 H 1.0 -0.0307259 0.0012431 0.0142566 10 H 1.0 0.0009618 -0.0074433 -0.0025381 11 H 1.0 0.0065594 0.0214030 -0.0112747 12 H 1.0 0.0253915 -0.0141466 0.0268182 13 H 1.0 -0.0173543 -0.0178196 -0.0229901 14 H 1.0 -0.0039489 0.0217839 -0.0149457 15 H 1.0 -0.0405761 -0.0172877 0.0257234 16 H 1.0 0.0014918 -0.0109312 -0.0301939 MAXIMUM GRADIENT = 0.0405761 RMS GRADIENT = 0.0161893 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0503784066 PREDICTED ENERGY CHANGE WAS -0.0561035093 RATIO= 0.898 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.418142 TRIM/QA LAMBDA FOR NON-TS MODES = -0.10614287 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.4225954488 0.1169919972 -0.0457164916 C 6.0 -2.1666818201 0.4974383384 -0.1153263644 C 6.0 -3.6589539855 0.3652952968 0.0926820175 C 6.0 1.9201963468 0.4044415137 -0.1309166821 O 8.0 1.4176209116 1.6349465613 0.0634276988 O 8.0 1.0843787244 -0.4988328470 -0.0389335241 O 8.0 -1.3699755198 1.4363902204 -0.0234476978 O 8.0 -1.6002482836 -0.7272841417 -0.0944314008 H 1.0 0.4676538884 1.6237881249 0.2656446486 H 1.0 -0.6299069030 -0.7700660448 -0.2018942505 H 1.0 3.7994277210 0.9023017828 0.6219111841 H 1.0 4.2449524290 0.0153539151 -0.7922651008 H 1.0 3.2900446712 -0.9713636664 0.2308074694 H 1.0 -3.8868141063 1.2401615059 0.7430334469 H 1.0 -4.5903616799 0.3150230008 -0.5256612640 H 1.0 -3.6518278430 -0.7304955573 0.3748863106 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.6026427 7.0872527 1.5320213 * 2 C 5.6026427 0.0000000 1.5124832 * 4.0879658 3 C 7.0872527 1.5124832 * 0.0000000 5.5837664 4 C 1.5320213 * 4.0879658 5.5837664 0.0000000 5 O 2.5171455 * 3.7647183 5.2330185 1.3433147 * 6 O 2.4179627 * 3.4011449 4.8231987 1.2340813 * 7 O 4.9709198 1.2348333 * 2.5298523 * 3.4498839 8 O 5.0935385 1.3495291 * 2.3381639 * 3.6980623 9 H 3.3315252 2.8902469 * 4.3177092 1.9375104 * 10 H 4.1513900 1.9939254 * 3.2482221 2.8084751 * 11 H 1.0974702 * 6.0251055 7.4963936 2.0847362 * 12 H 1.1153188 * 6.4652692 7.9609878 2.4481139 * 13 H 1.1307313 * 5.6615415 7.0777340 1.9748845 * 14 H 7.4371436 2.0608916 * 1.1136732 * 5.9315754 15 H 8.0297600 2.4649288 * 1.1191050 * 6.5231269 16 H 7.1374090 1.9884136 * 1.1315687 * 5.7088854 O O O O 1 C 2.5171455 * 2.4179627 * 4.9709198 5.0935385 2 C 3.7647183 3.4011449 1.2348333 * 1.3495291 * 3 C 5.2330185 4.8231987 2.5298523 * 2.3381639 * 4 C 1.3433147 * 1.2340813 * 3.4498839 3.6980623 5 O 0.0000000 2.1620691 * 2.7960089 * 3.8356991 6 O 2.1620691 * 0.0000000 3.1255692 2.6949011 * 7 O 2.7960089 * 3.1255692 0.0000000 2.1770510 * 8 O 3.8356991 2.6949011 * 2.1770510 * 0.0000000 9 H 0.9713154 * 2.2312860 * 1.8696455 * 3.1517321 10 H 3.1696769 1.7432438 * 2.3340938 * 0.9772108 * 11 H 2.5537572 * 3.1259215 5.2368376 5.6855253 12 H 3.3688416 3.2895475 5.8427596 5.9333679 13 H 3.2135401 2.2717852 * 5.2514486 4.9071703 14 H 5.3623456 5.3243152 2.6382713 * 3.1305867 15 H 6.1794076 5.7534289 3.4468203 3.1958006 16 H 5.6028237 4.7598915 3.1718944 2.1045779 * H H H H 1 C 3.3315252 4.1513900 1.0974702 * 1.1153188 * 2 C 2.8902469 * 1.9939254 * 6.0251055 6.4652692 3 C 4.3177092 3.2482221 7.4963936 7.9609878 4 C 1.9375104 * 2.8084751 * 2.0847362 * 2.4481139 * 5 O 0.9713154 * 3.1696769 2.5537572 * 3.3688416 6 O 2.2312860 * 1.7432438 * 3.1259215 3.2895475 7 O 1.8696455 * 2.3340938 * 5.2368376 5.8427596 8 O 3.1517321 0.9772108 * 5.6855253 5.9333679 9 H 0.0000000 2.6746533 * 3.4275626 4.2396011 10 H 2.6746533 * 0.0000000 4.8056711 4.9728941 11 H 3.4275626 4.8056711 0.0000000 1.7277336 * 12 H 4.2396011 4.9728941 1.7277336 * 0.0000000 13 H 3.8343078 3.9488950 1.9806704 * 1.7123486 * 14 H 4.3973243 3.9422516 7.6946172 8.3655796 15 H 5.2841795 4.1191559 8.4882498 8.8444137 16 H 4.7460210 3.0767268 7.6320546 8.0173357 H H H H 1 C 1.1307313 * 7.4371436 8.0297600 7.1374090 2 C 5.6615415 2.0608916 * 2.4649288 * 1.9884136 * 3 C 7.0777340 1.1136732 * 1.1191050 * 1.1315687 * 4 C 1.9748845 * 5.9315754 6.5231269 5.7088854 5 O 3.2135401 5.3623456 6.1794076 5.6028237 6 O 2.2717852 * 5.3243152 5.7534289 4.7598915 7 O 5.2514486 2.6382713 * 3.4468203 3.1718944 8 O 4.9071703 3.1305867 3.1958006 2.1045779 * 9 H 3.8343078 4.3973243 5.2841795 4.7460210 10 H 3.9488950 3.9422516 4.1191559 3.0767268 11 H 1.9806704 * 7.6946172 8.4882498 7.6320546 12 H 1.7123486 * 8.3655796 8.8444137 8.0173357 13 H 0.0000000 7.5273183 8.0204638 6.9475442 14 H 7.5273183 0.0000000 1.7205949 * 2.0184747 * 15 H 8.0204638 1.7205949 * 0.0000000 1.6688142 * 16 H 6.9475442 2.0184747 * 1.6688142 * 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 = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 90.12% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 90.12% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.122440834 -65.122440834 0.022664548 0.018572937 2 1 0 -65.127155277 -0.004714443 0.014712679 0.005532701 3 2 0 -65.128140665 -0.000985388 0.004306426 0.001601572 4 3 0 -65.128209245 -0.000068580 0.000989489 0.000335736 5 4 0 -65.128211915 -0.000002670 0.000294455 0.000087163 6 5 0 -65.128212129 -0.000000214 0.000103421 0.000026881 7 6 0 -65.128212143 -0.000000014 0.000035243 0.000008112 8 7 0 -65.128212144 -0.000000001 0.000014637 0.000002733 ----------------- 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 -65.1282121443 AFTER 8 ITERATIONS HEAT OF FORMATION IS -168.91304 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 90.48% NSERCH= 10 ENERGY= -65.1282121 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0190088 0.0128909 -0.0007595 2 C 6.0 -0.0130981 0.0005881 0.0012788 3 C 6.0 -0.0021395 0.0059625 -0.0094711 4 C 6.0 -0.0019477 0.0065443 -0.0071105 5 O 8.0 -0.0090686 -0.0013007 0.0040873 6 O 8.0 -0.0074390 -0.0037254 0.0108897 7 O 8.0 0.0167339 0.0067325 0.0072380 8 O 8.0 -0.0052622 0.0035990 0.0097157 9 H 1.0 0.0004504 0.0051666 0.0081392 10 H 1.0 0.0152953 -0.0091785 -0.0030187 11 H 1.0 -0.0052433 0.0114052 -0.0106787 12 H 1.0 0.0249577 -0.0123656 0.0122671 13 H 1.0 -0.0194432 -0.0160424 -0.0144147 14 H 1.0 0.0036146 0.0180791 -0.0090489 15 H 1.0 -0.0260881 -0.0120513 0.0207100 16 H 1.0 0.0096692 -0.0163044 -0.0198238 MAXIMUM GRADIENT = 0.0260881 RMS GRADIENT = 0.0117440 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0378027991 PREDICTED ENERGY CHANGE WAS -0.0374854938 RATIO= 1.008 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.153327 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07109733 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.4183019256 0.0928309741 -0.0432677974 C 6.0 -2.1729689326 0.4728980481 -0.1240916177 C 6.0 -3.6749443880 0.3525182532 0.1089906779 C 6.0 1.9355213958 0.4035108110 -0.1191111455 O 8.0 1.4442353044 1.6246515145 0.0518218701 O 8.0 1.0852327178 -0.4914493861 -0.0697737927 O 8.0 -1.4035833032 1.4324342361 -0.0435370324 O 8.0 -1.6036297839 -0.7270998914 -0.1250394237 H 1.0 0.4694586611 1.6089734043 0.2380998281 H 1.0 -0.6477056911 -0.7447130266 -0.1942067314 H 1.0 3.7879043874 0.8550034287 0.6757187713 H 1.0 4.1652592733 0.0587443508 -0.8722965609 H 1.0 3.3404514819 -0.9340730336 0.3059506114 H 1.0 -3.8743632920 1.1898353035 0.7955635622 H 1.0 -4.5136330269 0.3576544563 -0.6237000231 H 1.0 -3.6634367293 -0.6976294428 0.4626788039 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.6047563 7.0996312 1.5168758 * 2 C 5.6047563 0.0000000 1.5247127 * 4.1090792 3 C 7.0996312 1.5247127 * 0.0000000 5.6153323 4 C 1.5168758 * 4.1090792 5.6153323 0.0000000 5 O 2.5004910 * 3.8002168 5.2751864 1.3273149 * 6 O 2.4052646 * 3.3983517 4.8377189 1.2354670 * 7 O 5.0045094 1.2325392 * 2.5196358 * 3.4948555 8 O 5.0890835 1.3282105 * 2.3474858 * 3.7153609 9 H 3.3276917 2.8990125 * 4.3326003 1.9313414 * 10 H 4.1541161 1.9529262 * 3.2341953 2.8279179 * 11 H 1.1110601 * 6.0264178 7.5011855 2.0656531 * 12 H 1.1164210 * 6.3956603 7.9068338 2.3786305 * 13 H 1.0874493 * 5.7063393 7.1351166 1.9858592 * 14 H 7.4222653 2.0626457 * 1.1010223 * 5.9337759 15 H 7.9575515 2.3961632 * 1.1136699 * 6.4690266 16 H 7.1436568 1.9839174 * 1.1081687 * 5.7357930 O O O O 1 C 2.5004910 * 2.4052646 * 5.0045094 5.0890835 2 C 3.8002168 3.3983517 1.2325392 * 1.3282105 * 3 C 5.2751864 4.8377189 2.5196358 * 2.3474858 * 4 C 1.3273149 * 1.2354670 * 3.4948555 3.7153609 5 O 0.0000000 2.1497794 * 2.8558907 * 3.8537639 6 O 2.1497794 * 0.0000000 3.1458261 2.6997346 * 7 O 2.8558907 * 3.1458261 0.0000000 2.1703108 * 8 O 3.8537639 2.6997346 * 2.1703108 * 0.0000000 9 H 0.9925396 * 2.2103710 * 1.9023069 * 3.1443289 10 H 3.1702737 1.7557624 * 2.3095503 * 0.9585850 * 11 H 2.5444823 * 3.1101653 5.2727886 5.6756414 12 H 3.2726185 3.2300649 5.7953321 5.8699255 13 H 3.1948847 2.3287542 * 5.3130372 4.9671450 14 H 5.3879224 5.3078357 2.6206293 * 3.1110097 15 H 6.1284424 5.6899129 3.3412797 3.1453892 16 H 5.6258427 4.7828734 3.1464843 2.1422152 * H H H H 1 C 3.3276917 4.1541161 1.1110601 * 1.1164210 * 2 C 2.8990125 * 1.9529262 * 6.0264178 6.3956603 3 C 4.3326003 3.2341953 7.5011855 7.9068338 4 C 1.9313414 * 2.8279179 * 2.0656531 * 2.3786305 * 5 O 0.9925396 * 3.1702737 2.5444823 * 3.2726185 6 O 2.2103710 * 1.7557624 * 3.1101653 3.2300649 7 O 1.9023069 * 2.3095503 * 5.2727886 5.7953321 8 O 3.1443289 0.9585850 * 5.6756414 5.8699255 9 H 0.0000000 2.6409818 * 3.4310440 4.1587417 10 H 2.6409818 * 0.0000000 4.7948410 4.9264573 11 H 3.4310440 4.7948410 0.0000000 1.7812290 * 12 H 4.1587417 4.9264573 1.7812290 * 0.0000000 13 H 3.8359208 4.0238554 1.8808873 * 1.7476443 * 14 H 4.3994581 3.8901725 7.6705164 8.2883445 15 H 5.2095778 4.0429040 8.4173255 8.6875957 16 H 4.7383200 3.0868024 7.6143640 7.9776401 H H H H 1 C 1.0874493 * 7.4222653 7.9575515 7.1436568 2 C 5.7063393 2.0626457 * 2.3961632 * 1.9839174 * 3 C 7.1351166 1.1010223 * 1.1136699 * 1.1081687 * 4 C 1.9858592 * 5.9337759 6.4690266 5.7357930 5 O 3.1948847 5.3879224 6.1284424 5.6258427 6 O 2.3287542 * 5.3078357 5.6899129 4.7828734 7 O 5.3130372 2.6206293 * 3.3412797 3.1464843 8 O 4.9671450 3.1110097 3.1453892 2.1422152 * 9 H 3.8359208 4.3994581 5.2095778 4.7383200 10 H 4.0238554 3.8901725 4.0429040 3.0868024 11 H 1.8808873 * 7.6705164 8.4173255 7.6143640 12 H 1.7476443 * 8.2883445 8.6875957 7.9776401 13 H 0.0000000 7.5368601 8.0137041 7.0096305 14 H 7.5368601 0.0000000 1.7650779 * 1.9281663 * 15 H 8.0137041 1.7650779 * 0.0000000 1.7368583 * 16 H 7.0096305 1.9281663 * 1.7368583 * 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 = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 90.70% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 90.70% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.148218488 -65.148218488 0.020601715 0.018605230 2 1 0 -65.153406685 -0.005188197 0.014393421 0.006699090 3 2 0 -65.154515233 -0.001108548 0.004427986 0.001683952 4 3 0 -65.154586977 -0.000071744 0.001144241 0.000349180 5 4 0 -65.154589996 -0.000003019 0.000419667 0.000121182 6 5 0 -65.154590250 -0.000000254 0.000136809 0.000033946 7 6 0 -65.154590270 -0.000000020 0.000040674 0.000009262 8 7 0 -65.154590272 -0.000000002 0.000017292 0.000002877 ----------------- 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 -65.1545902720 AFTER 8 ITERATIONS HEAT OF FORMATION IS -185.46606 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 91.11% NSERCH= 11 ENERGY= -65.1545903 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0073019 -0.0183802 -0.0036453 2 C 6.0 0.0037259 -0.0147036 -0.0040165 3 C 6.0 -0.0148217 0.0007785 -0.0000346 4 C 6.0 0.0026010 0.0230159 -0.0017652 5 O 8.0 0.0147246 -0.0144024 -0.0026665 6 O 8.0 -0.0045556 -0.0031967 0.0084826 7 O 8.0 0.0073693 0.0031288 0.0065164 8 O 8.0 0.0010880 0.0178897 0.0077517 9 H 1.0 -0.0150758 0.0036624 0.0112018 10 H 1.0 -0.0035617 -0.0063743 -0.0002582 11 H 1.0 -0.0062469 0.0142945 0.0015015 12 H 1.0 0.0225706 -0.0081342 0.0005474 13 H 1.0 -0.0163093 0.0057302 -0.0111313 14 H 1.0 0.0080739 0.0112787 -0.0057541 15 H 1.0 -0.0227944 -0.0067097 0.0068079 16 H 1.0 0.0159102 -0.0078776 -0.0135379 MAXIMUM GRADIENT = 0.0230159 RMS GRADIENT = 0.0106374 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0263781277 PREDICTED ENERGY CHANGE WAS -0.0264974603 RATIO= 0.995 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.976029 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04546670 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.4208010644 0.1045463022 -0.0382425606 C 6.0 -2.1881874150 0.4665267633 -0.1211670282 C 6.0 -3.6707793249 0.3452049740 0.1154994342 C 6.0 1.9324419610 0.3976104215 -0.1003651191 O 8.0 1.4419919236 1.6205607962 0.0431093274 O 8.0 1.0786365599 -0.4953073823 -0.1077204853 O 8.0 -1.4327966365 1.4360960893 -0.0696524588 O 8.0 -1.6109170865 -0.7550175936 -0.1581088028 H 1.0 0.4972411413 1.5958828563 0.2020656311 H 1.0 -0.6433075736 -0.7212821500 -0.1905689886 H 1.0 3.7962728890 0.7984421836 0.7054121348 H 1.0 4.0621531089 0.1026116905 -0.9193439363 H 1.0 3.4053194123 -0.9166734469 0.3737090526 H 1.0 -3.8857130535 1.1328216225 0.8403664413 H 1.0 -4.4099686440 0.4004772696 -0.6967674001 H 1.0 -3.7010883266 -0.6584103962 0.5455747586 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.6212684 7.0973281 1.5182090 * 2 C 5.6212684 0.0000000 1.5062565 * 4.1212581 3 C 7.0973281 1.5062565 * 0.0000000 5.6076227 4 C 1.5182090 * 4.1212581 5.6076227 0.0000000 5 O 2.4941138 * 3.8127396 5.2699338 1.3254183 * 6 O 2.4187572 * 3.4055021 4.8283785 1.2354513 * 7 O 5.0330331 1.2301763 * 2.4965759 * 3.5219635 8 O 5.1060166 1.3515829 * 2.3512515 * 3.7265640 9 H 3.2907500 2.9311177 * 4.3524802 1.8939701 * 10 H 4.1499608 1.9499642 * 3.2243849 2.8097229 * 11 H 1.0842015 * 6.0503856 7.5040182 2.0697364 * 12 H 1.0898054 * 6.3115986 7.8056388 2.3007434 * 13 H 1.1012872 * 5.7832053 7.1923698 2.0301370 * 14 H 7.4306428 2.0615743 * 1.0917732 * 5.9393972 15 H 7.8639802 2.2960815 * 1.0996514 * 6.3703906 16 H 7.1863937 1.9997243 * 1.0923036 * 5.7679357 O O O O 1 C 2.4941138 * 2.4187572 * 5.0330331 5.1060166 2 C 3.8127396 3.4055021 1.2301763 * 1.3515829 * 3 C 5.2699338 4.8283785 2.4965759 * 2.3512515 * 4 C 1.3254183 * 1.2354513 * 3.5219635 3.7265640 5 O 0.0000000 2.1521326 * 2.8829068 * 3.8735145 6 O 2.1521326 * 0.0000000 3.1684484 2.7025335 * 7 O 2.8829068 * 3.1684484 0.0000000 2.2001206 * 8 O 3.8735145 2.7025335 * 2.2001206 * 0.0000000 9 H 0.9583476 * 2.1925019 * 1.9556095 * 3.1781740 10 H 3.1444090 1.7386834 * 2.3004770 * 0.9687414 * 11 H 2.5801478 * 3.1177748 5.3245184 5.6918019 12 H 3.1773779 3.1492238 5.7179217 5.7878089 13 H 3.2251370 2.4130431 * 5.3980979 5.0469388 14 H 5.4090617 5.3098437 2.6338012 * 3.1201901 15 H 6.0234097 5.5923335 3.2139279 3.0757131 16 H 5.6477833 4.8269211 3.1481120 2.2075596 * H H H H 1 C 3.2907500 4.1499608 1.0842015 * 1.0898054 * 2 C 2.9311177 * 1.9499642 * 6.0503856 6.3115986 3 C 4.3524802 3.2243849 7.5040182 7.8056388 4 C 1.8939701 * 2.8097229 * 2.0697364 * 2.3007434 * 5 O 0.9583476 * 3.1444090 2.5801478 * 3.1773779 6 O 2.1925019 * 1.7386834 * 3.1177748 3.1492238 7 O 1.9556095 * 2.3004770 * 5.3245184 5.7179217 8 O 3.1781740 0.9687414 * 5.6918019 5.7878089 9 H 0.0000000 2.6123298 * 3.4311630 4.0244274 10 H 2.6123298 * 0.0000000 4.7772606 4.8323156 11 H 3.4311630 4.7772606 0.0000000 1.7873737 * 12 H 4.0244274 4.8323156 1.7873737 * 0.0000000 13 H 3.8469884 4.0924281 1.7901098 * 1.7726699 * 14 H 4.4533292 3.8747544 7.6904441 8.2052721 15 H 5.1300685 3.9626149 8.3346796 8.4802778 16 H 4.7776361 3.1457723 7.6392665 7.9368167 H H H H 1 C 1.1012872 * 7.4306428 7.8639802 7.1863937 2 C 5.7832053 2.0615743 * 2.2960815 * 1.9997243 * 3 C 7.1923698 1.0917732 * 1.0996514 * 1.0923036 * 4 C 2.0301370 * 5.9393972 6.3703906 5.7679357 5 O 3.2251370 5.4090617 6.0234097 5.6477833 6 O 2.4130431 * 5.3098437 5.5923335 4.8269211 7 O 5.3980979 2.6338012 * 3.2139279 3.1481120 8 O 5.0469388 3.1201901 3.0757131 2.2075596 * 9 H 3.8469884 4.4533292 5.1300685 4.7776361 10 H 4.0924281 3.8747544 3.9626149 3.1457723 11 H 1.7901098 * 7.6904441 8.3346796 7.6392665 12 H 1.7726699 * 8.2052721 8.4802778 7.9368167 13 H 0.0000000 7.5879743 7.9974704 7.1131757 14 H 7.5879743 0.0000000 1.7815590 * 1.8246919 * 15 H 7.9974704 1.7815590 * 0.0000000 1.7796540 * 16 H 7.1131757 1.8246919 * 1.7796540 * 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 = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 91.30% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 91.30% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.165010183 -65.165010183 0.027435567 0.024430302 2 1 0 -65.171592141 -0.006581958 0.019203175 0.008684276 3 2 0 -65.173105910 -0.001513769 0.005279972 0.001889952 4 3 0 -65.173192264 -0.000086354 0.001240918 0.000386660 5 4 0 -65.173195127 -0.000002863 0.000581878 0.000162033 6 5 0 -65.173195519 -0.000000393 0.000193377 0.000048193 7 6 0 -65.173195555 -0.000000035 0.000060492 0.000013309 8 7 0 -65.173195558 -0.000000004 0.000020591 0.000003378 9 8 0 -65.173195559 0.000000000 0.000003207 0.000000667 ----------------- 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 -65.1731955588 AFTER 9 ITERATIONS HEAT OF FORMATION IS -197.14139 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 91.67% NSERCH= 12 ENERGY= -65.1731956 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0248108 0.0017279 -0.0130812 2 C 6.0 -0.0105800 0.0046643 -0.0037257 3 C 6.0 -0.0139750 -0.0046240 -0.0027497 4 C 6.0 0.0008359 0.0276061 0.0029088 5 O 8.0 -0.0097660 -0.0157585 -0.0004392 6 O 8.0 -0.0102110 -0.0046957 0.0048486 7 O 8.0 0.0047518 0.0061106 0.0050769 8 O 8.0 -0.0046388 -0.0069084 0.0060581 9 H 1.0 0.0124924 0.0012034 0.0052861 10 H 1.0 0.0082125 -0.0023640 0.0007265 11 H 1.0 -0.0120918 -0.0031334 -0.0035506 12 H 1.0 0.0082243 -0.0054390 0.0061536 13 H 1.0 -0.0126981 0.0000831 -0.0002299 14 H 1.0 0.0095271 0.0017472 -0.0034980 15 H 1.0 -0.0116344 -0.0022994 0.0029495 16 H 1.0 0.0167402 0.0020797 -0.0067337 MAXIMUM GRADIENT = 0.0276061 RMS GRADIENT = 0.0090455 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0186052868 PREDICTED ENERGY CHANGE WAS -0.0191458453 RATIO= 0.972 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.640672 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01251238 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3872327518 0.1072389253 -0.0056225055 C 6.0 -2.1811586927 0.4422998293 -0.1123710627 C 6.0 -3.6587067020 0.3506688386 0.1237089950 C 6.0 1.9300193070 0.3778394198 -0.0926362688 O 8.0 1.4642258029 1.6253549584 0.0356509494 O 8.0 1.0794152812 -0.5033919635 -0.1458806839 O 8.0 -1.4559514328 1.4346538763 -0.0997804395 O 8.0 -1.6125161085 -0.7597320570 -0.1941970247 H 1.0 0.4961959804 1.5852989952 0.1636350762 H 1.0 -0.6489522559 -0.6993624840 -0.1900876806 H 1.0 3.8216980162 0.7607709041 0.7381244212 H 1.0 3.9656162637 0.1489860459 -0.9753862473 H 1.0 3.4800004913 -0.9052578466 0.4297555520 H 1.0 -3.9098058293 1.0870346575 0.8851987240 H 1.0 -4.3033495604 0.4394281678 -0.7635787896 H 1.0 -3.7618633129 -0.6377402670 0.6272669848 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5794842 7.0513295 1.4846774 * 2 C 5.5794842 0.0000000 1.4990924 * 4.1117307 3 C 7.0513295 1.4990924 * 0.0000000 5.5929779 4 C 1.4846774 * 4.1117307 5.5929779 0.0000000 5 O 2.4503746 * 3.8354085 5.2798690 1.3378028 * 6 O 2.3913519 * 3.3951139 4.8220222 1.2259408 * 7 O 5.0226815 1.2291666 * 2.4651779 * 3.5470700 8 O 5.0778625 1.3322652 * 2.3496703 * 3.7220882 9 H 3.2513695 2.9241844 * 4.3346421 1.8919522 * 10 H 4.1201241 1.9123518 * 3.2030698 2.7965970 * 11 H 1.0812139 * 6.0711659 7.5167909 2.1012492 * 12 H 1.1299168 * 6.2139899 7.7057762 2.2305328 * 13 H 1.1060333 * 5.8445305 7.2548023 2.0788635 * 14 H 7.4162210 2.0973911 * 1.0886469 * 5.9634450 15 H 7.7349792 2.2198590 * 1.1003282 * 6.2696766 16 H 7.2156162 2.0523592 * 1.1140756 * 5.8264218 O O O O 1 C 2.4503746 * 2.3913519 * 5.0226815 5.0778625 2 C 3.8354085 3.3951139 1.2291666 * 1.3322652 * 3 C 5.2798690 4.8220222 2.4651779 * 2.3496703 * 4 C 1.3378028 * 1.2259408 * 3.5470700 3.7220882 5 O 0.0000000 2.1708515 * 2.9295296 * 3.8997193 6 O 2.1708515 * 0.0000000 3.1915876 2.7045405 * 7 O 2.9295296 * 3.1915876 0.0000000 2.2019892 * 8 O 3.8997193 2.7045405 * 2.2019892 * 0.0000000 9 H 0.9772749 * 2.1905649 * 1.9755914 * 3.1739378 10 H 3.1497287 1.7400037 * 2.2832934 * 0.9654619 * 11 H 2.6074221 * 3.1463769 5.3860734 5.7194262 12 H 3.0755188 3.0730819 5.6403035 5.7053997 13 H 3.2592433 2.5011323 * 5.4880977 5.1326621 14 H 5.4673336 5.3371255 2.6669129 * 3.1389779 15 H 5.9422316 5.4995107 3.0884913 3.0004609 16 H 5.7256979 4.9044658 3.1844379 2.3042089 * H H H H 1 C 3.2513695 4.1201241 1.0812139 * 1.1299168 * 2 C 2.9241844 * 1.9123518 * 6.0711659 6.2139899 3 C 4.3346421 3.2030698 7.5167909 7.7057762 4 C 1.8919522 * 2.7965970 * 2.1012492 * 2.2305328 * 5 O 0.9772749 * 3.1497287 2.6074221 * 3.0755188 6 O 2.1905649 * 1.7400037 * 3.1463769 3.0730819 7 O 1.9755914 * 2.2832934 * 5.3860734 5.6403035 8 O 3.1739378 0.9654619 * 5.7194262 5.7053997 9 H 0.0000000 2.5799539 * 3.4740248 3.9239319 10 H 2.5799539 * 0.0000000 4.7937752 4.7571664 11 H 3.4740248 4.7937752 0.0000000 1.8251334 * 12 H 3.9239319 4.7571664 1.8251334 * 0.0000000 13 H 3.8957391 4.1802930 1.7284387 * 1.8225467 * 14 H 4.4924129 3.8704808 7.7397823 8.1464093 15 H 5.0207950 3.8704465 8.2689039 8.2767756 16 H 4.8257566 3.2190187 7.7122322 7.9310388 H H H H 1 C 1.1060333 * 7.4162210 7.7349792 7.2156162 2 C 5.8445305 2.0973911 * 2.2198590 * 2.0523592 * 3 C 7.2548023 1.0886469 * 1.1003282 * 1.1140756 * 4 C 2.0788635 * 5.9634450 6.2696766 5.8264218 5 O 3.2592433 5.4673336 5.9422316 5.7256979 6 O 2.5011323 * 5.3371255 5.4995107 4.9044658 7 O 5.4880977 2.6669129 * 3.0884913 3.1844379 8 O 5.1326621 3.1389779 3.0004609 2.3042089 * 9 H 3.8957391 4.4924129 5.0207950 4.8257566 10 H 4.1802930 3.8704808 3.8704465 3.2190187 11 H 1.7284387 * 7.7397823 8.2689039 7.7122322 12 H 1.8225467 * 8.1464093 8.2767756 7.9310388 13 H 0.0000000 7.6671961 7.9882893 7.2494943 14 H 7.6671961 0.0000000 1.8145903 * 1.7502184 * 15 H 7.9882893 1.8145903 * 0.0000000 1.8406388 * 16 H 7.2494943 1.7502184 * 1.8406388 * 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 = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 91.84% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 91.84% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.172955713 -65.172955713 0.028282909 0.021549749 2 1 0 -65.180866539 -0.007910826 0.019756631 0.008956293 3 2 0 -65.182664874 -0.001798335 0.005867615 0.001768165 4 3 0 -65.182767539 -0.000102665 0.001527390 0.000428895 5 4 0 -65.182772538 -0.000005000 0.000797403 0.000184038 6 5 0 -65.182773358 -0.000000820 0.000312023 0.000064224 7 6 0 -65.182773429 -0.000000071 0.000095804 0.000017970 8 7 0 -65.182773435 -0.000000007 0.000022487 0.000003888 9 8 0 -65.182773436 0.000000000 0.000002462 0.000000484 ----------------- 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 -65.1827734359 AFTER 9 ITERATIONS HEAT OF FORMATION IS -203.15178 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 92.16% NSERCH= 13 ENERGY= -65.1827734 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0110441 0.0097641 0.0083461 2 C 6.0 0.0013936 -0.0117033 -0.0036947 3 C 6.0 -0.0075925 0.0115938 -0.0106306 4 C 6.0 0.0060617 0.0040154 -0.0027718 5 O 8.0 0.0112385 -0.0008048 -0.0024816 6 O 8.0 0.0018732 0.0039769 0.0041407 7 O 8.0 -0.0033394 0.0047437 0.0024456 8 O 8.0 -0.0113797 0.0053450 0.0036147 9 H 1.0 -0.0047148 -0.0031837 0.0072237 10 H 1.0 0.0033221 0.0009750 0.0024724 11 H 1.0 -0.0096406 -0.0110606 -0.0017525 12 H 1.0 0.0138948 -0.0015481 -0.0179406 13 H 1.0 -0.0056351 0.0000605 0.0068844 14 H 1.0 0.0078239 -0.0072510 0.0011159 15 H 1.0 -0.0056624 0.0004258 -0.0047600 16 H 1.0 0.0134008 -0.0053487 0.0077884 MAXIMUM GRADIENT = 0.0179406 RMS GRADIENT = 0.0072769 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0095778771 PREDICTED ENERGY CHANGE WAS -0.0106473137 RATIO= 0.900 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.323182 RADIUS OF STEP TAKEN= 0.32318 CURRENT TRUST RADIUS= 0.50000 1NSERCH= 14 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3868268273 0.0930491533 0.0024353530 C 6.0 -2.1833564209 0.4361237216 -0.0985473823 C 6.0 -3.6367669134 0.3408836351 0.1394484557 C 6.0 1.9218484503 0.3622249685 -0.0729495743 O 8.0 1.4574335866 1.6239715711 0.0283813483 O 8.0 1.0677264320 -0.5196254447 -0.1728231400 O 8.0 -1.4623263918 1.4318245601 -0.1199696158 O 8.0 -1.5913511736 -0.7649669770 -0.2152942730 H 1.0 0.4966287413 1.5918348748 0.1378309281 H 1.0 -0.6520642286 -0.6987014026 -0.1958657581 H 1.0 3.8625386484 0.7590232067 0.7402112838 H 1.0 3.8895514441 0.1711997286 -0.9522067183 H 1.0 3.5278549229 -0.8908755227 0.4292082535 H 1.0 -3.9499172833 1.0699922525 0.8950862559 H 1.0 -4.2242055437 0.4590188351 -0.7662695735 H 1.0 -3.8183210978 -0.6108871602 0.6451241570 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5816520 7.0293004 1.4914088 * 2 C 5.5816520 0.0000000 1.4758437 * 4.1059497 3 C 7.0293004 1.4758437 * 0.0000000 5.5627127 4 C 1.4914088 * 4.1059497 5.5627127 0.0000000 5 O 2.4631189 * 3.8317679 5.2544771 1.3483151 * 6 O 2.4050597 * 3.3894709 4.7927286 1.2317302 * 7 O 5.0320562 1.2295379 * 2.4465571 * 3.5494920 8 O 5.0562688 1.3441424 * 2.3521211 * 3.6923428 9 H 3.2585174 2.9281160 * 4.3185462 1.8941014 * 10 H 4.1205380 1.9084430 * 3.1783050 2.7867005 * 11 H 1.1018786 * 6.1123340 7.5349413 2.1412515 * 12 H 1.0817491 * 6.1383327 7.6069686 2.1636633 * 13 H 1.0817263 * 5.8870526 7.2755067 2.0980181 * 14 H 7.4551363 2.1236371 * 1.0957422 * 5.9929676 15 H 7.6585021 2.1474269 * 1.0859858 * 6.1857935 16 H 7.2679249 2.0790355 * 1.0929490 * 5.8661848 O O O O 1 C 2.4631189 * 2.4050597 * 5.0320562 5.0562688 2 C 3.8317679 3.3894709 1.2295379 * 1.3441424 * 3 C 5.2544771 4.7927286 2.4465571 * 2.3521211 * 4 C 1.3483151 * 1.2317302 * 3.5494920 3.6923428 5 O 0.0000000 2.1880044 * 2.9298339 * 3.8809140 6 O 2.1880044 * 0.0000000 3.1956405 2.6707096 * 7 O 2.9298339 * 3.1956405 0.0000000 2.2026410 * 8 O 3.8809140 2.6707096 * 2.2026410 * 0.0000000 9 H 0.9675525 * 2.2092812 * 1.9823142 * 3.1684180 10 H 3.1456442 1.7292423 * 2.2806635 * 0.9418219 * 11 H 2.6531807 * 3.2061737 5.4356932 5.7428609 12 H 2.9978820 * 3.0078854 5.5609702 5.6088984 13 H 3.2820364 2.5597853 * 5.5315858 5.1611537 14 H 5.5043178 5.3706669 2.7109721 * 3.1879232 15 H 5.8540250 5.4142836 2.9986715 * 2.9552728 * 16 H 5.7626862 4.9548791 3.2107243 2.3923744 * H H H H 1 C 3.2585174 4.1205380 1.1018786 * 1.0817491 * 2 C 2.9281160 * 1.9084430 * 6.1123340 6.1383327 3 C 4.3185462 3.1783050 7.5349413 7.6069686 4 C 1.8941014 * 2.7867005 * 2.1412515 * 2.1636633 * 5 O 0.9675525 * 3.1456442 2.6531807 * 2.9978820 * 6 O 2.2092812 * 1.7292423 * 3.2061737 3.0078854 7 O 1.9823142 * 2.2806635 * 5.4356932 5.5609702 8 O 3.1684180 0.9418219 * 5.7428609 5.6088984 9 H 0.0000000 2.5840676 * 3.5193447 3.8364451 10 H 2.5840676 * 0.0000000 4.8355807 4.6856219 11 H 3.5193447 4.8355807 0.0000000 1.7917993 * 12 H 3.8364451 4.6856219 1.7917993 * 0.0000000 13 H 3.9290055 4.2307650 1.7119877 * 1.7796448 * 14 H 4.5406527 3.8979852 7.8201762 8.1041711 15 H 4.9383141 3.7981404 8.2313376 8.1209892 16 H 4.8711521 3.2772180 7.8026471 7.9103998 H H H H 1 C 1.0817263 * 7.4551363 7.6585021 7.2679249 2 C 5.8870526 2.1236371 * 2.1474269 * 2.0790355 * 3 C 7.2755067 1.0957422 * 1.0859858 * 1.0929490 * 4 C 2.0980181 * 5.9929676 6.1857935 5.8661848 5 O 3.2820364 5.5043178 5.8540250 5.7626862 6 O 2.5597853 * 5.3706669 5.4142836 4.9548791 7 O 5.5315858 2.7109721 * 2.9986715 * 3.2107243 8 O 5.1611537 3.1879232 2.9552728 * 2.3923744 * 9 H 3.9290055 4.5406527 4.9383141 4.8711521 10 H 4.2307650 3.8979852 3.7981404 3.2772180 11 H 1.7119877 * 7.8201762 8.2313376 7.8026471 12 H 1.7796448 * 8.1041711 8.1209892 7.9103998 13 H 0.0000000 7.7446189 7.9590090 7.3546798 14 H 7.7446189 0.0000000 1.7912637 * 1.7044513 * 15 H 7.9590090 1.7912637 * 0.0000000 1.8169957 * 16 H 7.3546798 1.7044513 * 1.8169957 * 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 = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 92.31% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 92.31% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.180757438 -65.180757438 0.023022193 0.021094624 2 1 0 -65.185623102 -0.004865664 0.015884754 0.007323667 3 2 0 -65.186697607 -0.001074505 0.004694766 0.001652105 4 3 0 -65.186756518 -0.000058912 0.001270886 0.000352578 5 4 0 -65.186758342 -0.000001824 0.000592093 0.000141312 6 5 0 -65.186758594 -0.000000252 0.000154680 0.000036519 7 6 0 -65.186758614 -0.000000020 0.000049363 0.000009982 8 7 0 -65.186758616 -0.000000002 0.000012797 0.000002780 ----------------- 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 -65.1867586160 AFTER 8 ITERATIONS HEAT OF FORMATION IS -205.65259 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 92.52% NSERCH= 14 ENERGY= -65.1867586 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0020811 -0.0133093 -0.0169004 2 C 6.0 -0.0201891 -0.0039846 -0.0011180 3 C 6.0 0.0071509 -0.0017585 -0.0162471 4 C 6.0 0.0137820 0.0050496 0.0005709 5 O 8.0 -0.0002785 0.0094225 -0.0026967 6 O 8.0 -0.0111000 -0.0060818 0.0002089 7 O 8.0 -0.0021400 0.0050326 0.0003632 8 O 8.0 0.0187895 -0.0003769 0.0009319 9 H 1.0 0.0025019 -0.0026757 0.0058778 10 H 1.0 -0.0170028 -0.0011420 0.0028137 11 H 1.0 -0.0016786 -0.0052813 0.0053030 12 H 1.0 -0.0028462 -0.0013174 0.0075731 13 H 1.0 -0.0037439 0.0150714 0.0015224 14 H 1.0 0.0025015 -0.0088853 0.0032979 15 H 1.0 0.0032078 0.0011532 0.0033780 16 H 1.0 0.0089643 0.0090836 0.0051213 MAXIMUM GRADIENT = 0.0201891 RMS GRADIENT = 0.0080237 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0039851801 PREDICTED ENERGY CHANGE WAS -0.0047837984 RATIO= 0.833 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.175756 RADIUS OF STEP TAKEN= 0.17576 CURRENT TRUST RADIUS= 0.45705 1NSERCH= 15 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3781490448 0.0994507627 0.0245109739 C 6.0 -2.1695984905 0.4410472365 -0.0920082340 C 6.0 -3.6215466760 0.3319632304 0.1761716315 C 6.0 1.9090493439 0.3544261962 -0.0706331684 O 8.0 1.4527784239 1.6170436670 0.0335584306 O 8.0 1.0758192526 -0.5262311300 -0.1818211140 O 8.0 -1.4520225294 1.4274769261 -0.1269761350 O 8.0 -1.6048249522 -0.7706394005 -0.2249363708 H 1.0 0.4943573250 1.5965594519 0.1174363231 H 1.0 -0.6367862097 -0.6938493088 -0.2022242200 H 1.0 3.8804708256 0.7737898177 0.7361199796 H 1.0 3.8671115082 0.1809525893 -0.9469879712 H 1.0 3.5510856056 -0.9089526763 0.4227094900 H 1.0 -3.9680037341 1.0839894106 0.8923021430 H 1.0 -4.2080311267 0.4613217044 -0.7709878988 H 1.0 -3.8559076109 -0.6142584774 0.6375661405 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5594755 7.0051983 1.4940946 * 2 C 5.5594755 0.0000000 1.4805314 * 4.0796235 3 C 7.0051983 1.4805314 * 0.0000000 5.5361457 4 C 1.4940946 * 4.0796235 5.5361457 0.0000000 5 O 2.4515754 * 3.8105576 5.2364631 1.3465667 * 6 O 2.3947387 * 3.3876880 4.7885178 1.2174533 * 7 O 5.0117022 1.2203203 * 2.4492619 * 3.5286565 8 O 5.0645149 1.3434372 * 2.3331924 * 3.6928166 9 H 3.2505729 2.9113117 * 4.3061954 1.8919880 * 10 H 4.0988339 1.9104060 * 3.1787214 2.7563520 * 11 H 1.1015660 * 6.1155419 7.5358490 2.1709950 * 12 H 1.0906590 * 6.1025001 7.5739219 2.1522310 * 13 H 1.0978828 * 5.9003102 7.2833582 2.1297409 * 14 H 7.4624620 2.1486049 * 1.0947232 * 5.9999383 15 H 7.6363538 2.1486349 * 1.1215208 * 6.1579702 16 H 7.2949841 2.1188646 * 1.0784922 * 5.8885164 O O O O 1 C 2.4515754 * 2.3947387 * 5.0117022 5.0645149 2 C 3.8105576 3.3876880 1.2203203 * 1.3434372 * 3 C 5.2364631 4.7885178 2.4492619 * 2.3331924 * 4 C 1.3465667 * 1.2174533 * 3.5286565 3.6928166 5 O 0.0000000 2.1868044 * 2.9154031 * 3.8880314 6 O 2.1868044 * 0.0000000 3.1953039 2.6921084 * 7 O 2.9154031 * 3.1953039 0.0000000 2.2055975 * 8 O 3.8880314 2.6921084 * 2.2055975 * 0.0000000 9 H 0.9623025 * 2.2212368 * 1.9689390 * 3.1823601 10 H 3.1244360 1.7209095 * 2.2738288 * 0.9713452 * 11 H 2.6642748 * 3.2247079 5.4412983 5.7790450 12 H 2.9753711 * 2.9794130 * 5.5244393 5.6008012 13 H 3.3068095 2.5766017 * 5.5490674 5.1982679 14 H 5.5142059 5.4024718 2.7362517 * 3.2050716 15 H 5.8333312 5.4075367 2.9906171 * 2.9313108 * 16 H 5.7901366 5.0001074 3.2452846 2.4157274 * H H H H 1 C 3.2505729 4.0988339 1.1015660 * 1.0906590 * 2 C 2.9113117 * 1.9104060 * 6.1155419 6.1025001 3 C 4.3061954 3.1787214 7.5358490 7.5739219 4 C 1.8919880 * 2.7563520 * 2.1709950 * 2.1522310 * 5 O 0.9623025 * 3.1244360 2.6642748 * 2.9753711 * 6 O 2.2212368 * 1.7209095 * 3.2247079 2.9794130 * 7 O 1.9689390 * 2.2738288 * 5.4412983 5.5244393 8 O 3.1823601 0.9713452 * 5.7790450 5.6008012 9 H 0.0000000 2.5744205 * 3.5391360 3.8095161 10 H 2.5744205 * 0.0000000 4.8414941 4.6481229 11 H 3.5391360 4.8414941 0.0000000 1.7845130 * 12 H 3.8095161 4.6481229 1.7845130 * 0.0000000 13 H 3.9641355 4.2397030 1.7430844 * 1.7787178 * 14 H 4.5580491 3.9313749 7.8561549 8.0986107 15 H 4.9183859 3.7962748 8.2336428 8.0819250 16 H 4.9074490 3.3278109 7.8605307 7.9239003 H H H H 1 C 1.0978828 * 7.4624620 7.6363538 7.2949841 2 C 5.9003102 2.1486049 * 2.1486349 * 2.1188646 * 3 C 7.2833582 1.0947232 * 1.1215208 * 1.0784922 * 4 C 2.1297409 * 5.9999383 6.1579702 5.8885164 5 O 3.3068095 5.5142059 5.8333312 5.7901366 6 O 2.5766017 * 5.4024718 5.4075367 5.0001074 7 O 5.5490674 2.7362517 * 2.9906171 * 3.2452846 8 O 5.1982679 3.2050716 2.9313108 * 2.4157274 * 9 H 3.9641355 4.5580491 4.9183859 4.9074490 10 H 4.2397030 3.9313749 3.7962748 3.3278109 11 H 1.7430844 * 7.8561549 8.2336428 7.8605307 12 H 1.7787178 * 8.0986107 8.0819250 7.9239003 13 H 0.0000000 7.7928839 7.9690939 7.4159663 14 H 7.7928839 0.0000000 1.7921668 * 1.7209015 * 15 H 7.9690939 1.7921668 * 0.0000000 1.8069002 * 16 H 7.4159663 1.7209015 * 1.8069002 * 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 = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 92.66% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 92.66% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.187041903 -65.187041903 0.014359515 0.014238615 2 1 0 -65.188994469 -0.001952566 0.007685173 0.004645460 3 2 0 -65.189358375 -0.000363906 0.003397761 0.001142583 4 3 0 -65.189383751 -0.000025376 0.001291262 0.000353980 5 4 0 -65.189385481 -0.000001730 0.000633009 0.000140023 6 5 0 -65.189385750 -0.000000269 0.000156002 0.000031370 7 6 0 -65.189385769 -0.000000019 0.000027773 0.000006404 8 7 0 -65.189385770 -0.000000001 0.000006013 0.000001607 ----------------- 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 -65.1893857697 AFTER 8 ITERATIONS HEAT OF FORMATION IS -207.30120 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 92.92% NSERCH= 15 ENERGY= -65.1893858 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0043297 -0.0036591 -0.0090169 2 C 6.0 -0.0026008 0.0127159 -0.0062921 3 C 6.0 0.0194023 -0.0169888 0.0126525 4 C 6.0 -0.0087294 -0.0095619 -0.0056502 5 O 8.0 -0.0022573 0.0064272 -0.0017077 6 O 8.0 0.0068206 0.0115543 0.0029905 7 O 8.0 -0.0113205 -0.0072072 0.0008261 8 O 8.0 -0.0144027 -0.0044665 0.0003836 9 H 1.0 0.0073657 -0.0028337 0.0048751 10 H 1.0 0.0109488 0.0034892 0.0040427 11 H 1.0 0.0015079 -0.0029578 0.0038342 12 H 1.0 -0.0011437 -0.0011417 0.0032217 13 H 1.0 -0.0008855 0.0029952 0.0028055 14 H 1.0 0.0000185 -0.0063245 0.0010240 15 H 1.0 -0.0066064 0.0032267 -0.0129281 16 H 1.0 0.0062123 0.0147327 -0.0010611 MAXIMUM GRADIENT = 0.0194023 RMS GRADIENT = 0.0076412 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0026271537 PREDICTED ENERGY CHANGE WAS -0.0030991387 RATIO= 0.848 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.196132 RADIUS OF STEP TAKEN= 0.19613 CURRENT TRUST RADIUS= 0.24856 1NSERCH= 16 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3707219903 0.1142085538 0.0539699619 C 6.0 -2.1597375277 0.4377689868 -0.0770441798 C 6.0 -3.6195537531 0.3514580442 0.1840219886 C 6.0 1.9065477021 0.3528651355 -0.0553447324 O 8.0 1.4482696655 1.6019250758 0.0387081261 O 8.0 1.0799313649 -0.5402247821 -0.1896677353 O 8.0 -1.4342551163 1.4269220814 -0.1302783615 O 8.0 -1.5953609730 -0.7696803576 -0.2283836747 H 1.0 0.4812474885 1.6073697334 0.1007592891 H 1.0 -0.6359623808 -0.7005434426 -0.2135633199 H 1.0 3.8962665133 0.7941280571 0.7144027497 H 1.0 3.8635438825 0.1815285404 -0.9311684836 H 1.0 3.5622386732 -0.9276886262 0.3996541720 H 1.0 -3.9868610052 1.1079154700 0.8777546329 H 1.0 -4.1962458725 0.4530688508 -0.7372594581 H 1.0 -3.8886906517 -0.6369313209 0.6172390252 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5414654 6.9955097 1.4875191 * 2 C 5.5414654 0.0000000 1.4854860 * 4.0672294 3 C 6.9955097 1.4854860 * 0.0000000 5.5312834 4 C 1.4875191 * 4.0672294 5.5312834 0.0000000 5 O 2.4309168 * 3.7929374 5.2218405 1.3337974 * 6 O 2.3948620 * 3.3859431 4.7979061 1.2243148 * 7 O 4.9844728 1.2278365 * 2.4557968 * 3.5100109 8 O 5.0520257 1.3414017 * 2.3504013 * 3.6814963 9 H 3.2528115 2.8938524 * 4.2896174 1.9051590 * 10 H 4.0974278 1.9069041 * 3.1885104 2.7566393 * 11 H 1.0838169 * 6.1178889 7.5475039 2.1785787 * 12 H 1.1035865 * 6.0889331 7.5676467 2.1508737 * 13 H 1.1143276 * 5.9019257 7.2980036 2.1419978 * 14 H 7.4699466 2.1677447 * 1.0901410 * 6.0144028 15 H 7.6157648 2.1409074 * 1.0916309 * 6.1415908 16 H 7.3198740 2.1508809 * 1.1122163 * 5.9175040 O O O O 1 C 2.4309168 * 2.3948620 * 4.9844728 5.0520257 2 C 3.7929374 3.3859431 1.2278365 * 1.3414017 * 3 C 5.2218405 4.7979061 2.4557968 * 2.3504013 * 4 C 1.3337974 * 1.2243148 * 3.5100109 3.6814963 5 O 0.0000000 2.1855513 * 2.8927723 * 3.8677562 6 O 2.1855513 * 0.0000000 3.1928557 2.6853934 * 7 O 2.8927723 * 3.1928557 0.0000000 2.2046864 * 8 O 3.8677562 2.6853934 * 2.2046864 * 0.0000000 9 H 0.9690263 * 2.2483177 * 1.9378055 * 3.1734847 10 H 3.1159309 1.7235325 * 2.2738332 * 0.9620006 * 11 H 2.6649180 * 3.2449321 5.4340018 5.7872546 12 H 2.9650863 * 2.9697222 * 5.5008276 5.5855481 13 H 3.3163372 2.5805577 * 5.5488711 5.1980989 14 H 5.5216564 5.4339803 2.7629138 * 3.2354568 15 H 5.8122760 5.3967152 2.9908877 * 2.9186765 * 16 H 5.8163839 5.0346455 3.2927993 2.4478687 * H H H H 1 C 3.2528115 4.0974278 1.0838169 * 1.1035865 * 2 C 2.8938524 * 1.9069041 * 6.1178889 6.0889331 3 C 4.2896174 3.1885104 7.5475039 7.5676467 4 C 1.9051590 * 2.7566393 * 2.1785787 * 2.1508737 * 5 O 0.9690263 * 3.1159309 2.6649180 * 2.9650863 * 6 O 2.2483177 * 1.7235325 * 3.2449321 2.9697222 * 7 O 1.9378055 * 2.2738332 * 5.4340018 5.5008276 8 O 3.1734847 0.9620006 * 5.7872546 5.5855481 9 H 0.0000000 2.5832963 * 3.5637446 3.8128502 10 H 2.5832963 * 0.0000000 4.8617140 4.6409659 11 H 3.5637446 4.8617140 0.0000000 1.7562043 * 12 H 3.8128502 4.6409659 1.7562043 * 0.0000000 13 H 4.0010456 4.2488260 1.7819355 * 1.7584756 * 14 H 4.5625837 3.9610630 7.8910611 8.1092079 15 H 4.8901564 3.7789810 8.2287545 8.0666936 16 H 4.9396354 3.3577552 7.9159920 7.9476149 H H H H 1 C 1.1143276 * 7.4699466 7.6157648 7.3198740 2 C 5.9019257 2.1677447 * 2.1409074 * 2.1508809 * 3 C 7.2980036 1.0901410 * 1.0916309 * 1.1122163 * 4 C 2.1419978 * 6.0144028 6.1415908 5.9175040 5 O 3.3163372 5.5216564 5.8122760 5.8163839 6 O 2.5805577 * 5.4339803 5.3967152 5.0346455 7 O 5.5488711 2.7629138 * 2.9908877 * 3.2927993 8 O 5.1980989 3.2354568 2.9186765 * 2.4478687 * 9 H 4.0010456 4.5625837 4.8901564 4.9396354 10 H 4.2488260 3.9610630 3.7789810 3.3577552 11 H 1.7819355 * 7.8910611 8.2287545 7.9159920 12 H 1.7584756 * 8.1092079 8.0666936 7.9476149 13 H 0.0000000 7.8333371 7.9619813 7.4597742 14 H 7.8333371 0.0000000 1.7552597 * 1.7669171 * 15 H 7.9619813 1.7552597 * 0.0000000 1.7656038 * 16 H 7.4597742 1.7669171 * 1.7656038 * 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 = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 93.04% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 93.04% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.189428405 -65.189428405 0.011680000 0.011585250 2 1 0 -65.191248756 -0.001820350 0.007599993 0.004507428 3 2 0 -65.191607284 -0.000358528 0.003041877 0.000976140 4 3 0 -65.191630147 -0.000022863 0.000629587 0.000211739 5 4 0 -65.191630996 -0.000000850 0.000274808 0.000067381 6 5 0 -65.191631092 -0.000000096 0.000120063 0.000023861 7 6 0 -65.191631102 -0.000000010 0.000031638 0.000007273 8 7 0 -65.191631103 -0.000000001 0.000012469 0.000002411 ----------------- 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 -65.1916311027 AFTER 8 ITERATIONS HEAT OF FORMATION IS -208.71021 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 93.28% NSERCH= 16 ENERGY= -65.1916311 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0112830 0.0144435 0.0086360 2 C 6.0 -0.0062122 0.0006738 -0.0034608 3 C 6.0 0.0129094 0.0090257 -0.0037205 4 C 6.0 -0.0008929 0.0046611 -0.0042342 5 O 8.0 0.0062099 -0.0052688 -0.0032376 6 O 8.0 0.0002857 0.0046863 0.0016657 7 O 8.0 -0.0043475 0.0022199 -0.0014197 8 O 8.0 -0.0026317 -0.0026476 -0.0009880 9 H 1.0 0.0024163 -0.0002233 0.0052841 10 H 1.0 0.0016940 0.0019989 0.0037202 11 H 1.0 -0.0009577 -0.0065417 -0.0063976 12 H 1.0 0.0028199 -0.0020859 -0.0005561 13 H 1.0 0.0012237 -0.0084460 0.0002563 14 H 1.0 -0.0015359 -0.0053820 -0.0029928 15 H 1.0 0.0010631 -0.0012372 0.0051643 16 H 1.0 -0.0007612 -0.0058769 0.0022807 MAXIMUM GRADIENT = 0.0144435 RMS GRADIENT = 0.0050845 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0022453329 PREDICTED ENERGY CHANGE WAS -0.0028102478 RATIO= 0.799 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.078071 RADIUS OF STEP TAKEN= 0.07807 CURRENT TRUST RADIUS= 0.27737 1NSERCH= 17 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3798109284 0.1037177334 0.0531584134 C 6.0 -2.1593102203 0.4385436036 -0.0692311312 C 6.0 -3.6270777998 0.3469184882 0.1887949196 C 6.0 1.9098417750 0.3461364716 -0.0487005551 O 8.0 1.4422132502 1.6042285151 0.0459267073 O 8.0 1.0832988241 -0.5478736062 -0.1948048544 O 8.0 -1.4251747428 1.4219187833 -0.1295760107 O 8.0 -1.5920820476 -0.7672116856 -0.2301074059 H 1.0 0.4744886438 1.6083115296 0.0873890013 H 1.0 -0.6374195533 -0.7021669894 -0.2210082717 H 1.0 3.8965912514 0.8046208521 0.7229195419 H 1.0 3.8594463358 0.1869711430 -0.9392730196 H 1.0 3.5647843440 -0.9253036611 0.4021743095 H 1.0 -3.9848776742 1.1215949637 0.8839360276 H 1.0 -4.1974100760 0.4534229462 -0.7447118893 H 1.0 -3.8950232387 -0.6397390874 0.6169142172 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5505811 7.0124199 1.4933022 * 2 C 5.5505811 0.0000000 1.4930888 * 4.0702529 3 C 7.0124199 1.4930888 * 0.0000000 5.5420107 4 C 1.4933022 * 4.0702529 5.5420107 0.0000000 5 O 2.4506876 * 3.7872225 5.2248399 1.3455208 * 6 O 2.4000052 * 3.3916517 4.8099324 1.2262845 * 7 O 4.9858734 1.2286672 * 2.4709032 * 3.5051653 8 O 5.0555393 1.3421903 * 2.3575353 * 3.6791199 9 H 3.2719829 2.8861364 * 4.2923470 1.9162058 * 10 H 4.1064289 1.9079854 * 3.1947731 2.7599222 * 11 H 1.0985932 * 6.1184522 7.5564791 2.1800869 * 12 H 1.1053965 * 6.0865172 7.5727250 2.1492815 * 13 H 1.1022306 * 5.9031823 7.3066382 2.1351073 * 14 H 7.4809694 2.1697427 * 1.1006205 * 6.0182111 15 H 7.6271337 2.1471718 * 1.0991165 * 6.1477205 16 H 7.3344230 2.1555020 * 1.1084106 * 5.9254917 O O O O 1 C 2.4506876 * 2.4000052 * 4.9858734 5.0555393 2 C 3.7872225 3.3916517 1.2286672 * 1.3421903 * 3 C 5.2248399 4.8099324 2.4709032 * 2.3575353 * 4 C 1.3455208 * 1.2262845 * 3.5051653 3.6791199 5 O 0.0000000 2.1950660 * 2.8785330 * 3.8609418 6 O 2.1950660 * 0.0000000 3.1901060 2.6845890 * 7 O 2.8785330 * 3.1901060 0.0000000 2.1977845 * 8 O 3.8609418 2.6845890 * 2.1977845 * 0.0000000 9 H 0.9686210 * 2.2581890 * 1.9210771 * 3.1645899 10 H 3.1169837 1.7278208 * 2.2673020 * 0.9569191 * 11 H 2.6686444 * 3.2536247 5.4248501 5.7883031 12 H 2.9702277 * 2.9666858 * 5.4870689 5.5796543 13 H 3.3212578 2.5800403 * 5.5400274 5.1978884 14 H 5.5125775 5.4440077 2.7693826 * 3.2456362 15 H 5.8098893 5.4028584 3.0002775 2.9227557 * 16 H 5.8178613 5.0449002 3.3027008 2.4570781 * H H H H 1 C 3.2719829 4.1064289 1.0985932 * 1.1053965 * 2 C 2.8861364 * 1.9079854 * 6.1184522 6.0865172 3 C 4.2923470 3.1947731 7.5564791 7.5727250 4 C 1.9162058 * 2.7599222 * 2.1800869 * 2.1492815 * 5 O 0.9686210 * 3.1169837 2.6686444 * 2.9702277 * 6 O 2.2581890 * 1.7278208 * 3.2536247 2.9666858 * 7 O 1.9210771 * 2.2673020 * 5.4248501 5.4870689 8 O 3.1645899 0.9569191 * 5.7883031 5.5796543 9 H 0.0000000 2.5825878 * 3.5721988 3.8121099 10 H 2.5825878 * 0.0000000 4.8701810 4.6398571 11 H 3.5721988 4.8701810 0.0000000 1.7736276 * 12 H 3.8121099 4.6398571 1.7736276 * 0.0000000 13 H 4.0085188 4.2540174 1.7904223 * 1.7673318 * 14 H 4.5560211 3.9689401 7.8894836 8.1074677 15 H 4.8839326 3.7793103 8.2334768 8.0636087 16 H 4.9423438 3.3642225 7.9250659 7.9521674 H H H H 1 C 1.1022306 * 7.4809694 7.6271337 7.3344230 2 C 5.9031823 2.1697427 * 2.1471718 * 2.1555020 * 3 C 7.3066382 1.1006205 * 1.0991165 * 1.1084106 * 4 C 2.1351073 * 6.0182111 6.1477205 5.9254917 5 O 3.3212578 5.5125775 5.8098893 5.8178613 6 O 2.5800403 * 5.4440077 5.4028584 5.0449002 7 O 5.5400274 2.7693826 * 3.0002775 3.3027008 8 O 5.1978884 3.2456362 2.9227557 * 2.4570781 * 9 H 4.0085188 4.5560211 4.8839326 4.9423438 10 H 4.2540174 3.9689401 3.7793103 3.3642225 11 H 1.7904223 * 7.8894836 8.2334768 7.9250659 12 H 1.7673318 * 8.1074677 8.0636087 7.9521674 13 H 0.0000000 7.8370457 7.9666742 7.4683592 14 H 7.8370457 0.0000000 1.7731661 * 1.7837242 * 15 H 7.9666742 1.7731661 * 0.0000000 1.7721362 * 16 H 7.4683592 1.7837242 * 1.7721362 * 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 = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 92.62% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 92.62% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR * * * INITIATING DIIS PROCEDURE * * * 1 0 0 -65.192364899 -65.192364899 0.007442015 0.005145861 2 1 0 -65.192796202 -0.000431303 0.005931914 0.002486489 3 2 0 -65.192886434 -0.000090232 0.002580815 0.000857861 4 3 0 -65.192893717 -0.000007283 0.000463935 0.000154063 5 4 0 -65.192893953 -0.000000236 0.000105585 0.000031078 6 5 0 -65.192893972 -0.000000018 0.000028043 0.000009398 7 6 0 -65.192893973 -0.000000001 0.000006978 0.000001963 ----------------- 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 -65.1928939727 AFTER 7 ITERATIONS HEAT OF FORMATION IS -209.50270 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 92.86% NSERCH= 17 ENERGY= -65.1928940 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0077296 -0.0012504 0.0049492 2 C 6.0 -0.0049313 0.0021282 -0.0019299 3 C 6.0 0.0091607 0.0001933 -0.0019324 4 C 6.0 0.0041787 -0.0006261 -0.0024739 5 O 8.0 0.0004695 0.0054682 -0.0023139 6 O 8.0 -0.0029074 0.0004762 0.0004501 7 O 8.0 -0.0012384 0.0026113 -0.0024058 8 O 8.0 0.0038638 -0.0020744 -0.0016313 9 H 1.0 0.0023264 0.0007585 0.0045991 10 H 1.0 -0.0032937 0.0010795 0.0035280 11 H 1.0 0.0022307 0.0005303 0.0000965 12 H 1.0 0.0025882 -0.0011033 -0.0030377 13 H 1.0 -0.0009303 -0.0028802 -0.0009341 14 H 1.0 -0.0024501 0.0008707 0.0016300 15 H 1.0 -0.0011452 -0.0008076 0.0000554 16 H 1.0 -0.0001920 -0.0053743 0.0013504 MAXIMUM GRADIENT = 0.0091607 RMS GRADIENT = 0.0030160 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012628700 PREDICTED ENERGY CHANGE WAS -0.0010239741 RATIO= 1.233 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.106588 RADIUS OF STEP TAKEN= 0.10659 CURRENT TRUST RADIUS= 0.11041 1NSERCH= 18 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3908832885 0.1028281877 0.0500165773 C 6.0 -2.1600832444 0.4331423710 -0.0570339121 C 6.0 -3.6360240555 0.3474036263 0.1965809336 C 6.0 1.9123121803 0.3383819435 -0.0352656355 O 8.0 1.4386024940 1.5945534511 0.0549457354 O 8.0 1.0904670246 -0.5574199743 -0.2027710246 O 8.0 -1.4181372204 1.4106229513 -0.1265614021 O 8.0 -1.5951450398 -0.7604696978 -0.2314117342 H 1.0 0.4609070275 1.6088483601 0.0650030106 H 1.0 -0.6319629341 -0.7058501394 -0.2345690789 H 1.0 3.8971439198 0.8103009529 0.7256043278 H 1.0 3.8445254102 0.1953607745 -0.9380922776 H 1.0 3.5749284308 -0.9183565042 0.4044666261 H 1.0 -3.9843837888 1.1285165787 0.8845299802 H 1.0 -4.1850717385 0.4570107461 -0.7469284276 H 1.0 -3.9068617542 -0.6307836274 0.6152863016 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5618160 7.0326897 1.4996437 * 2 C 5.5618160 0.0000000 1.5000243 * 4.0735559 3 C 7.0326897 1.5000243 * 0.0000000 5.5531855 4 C 1.4996437 * 4.0735559 5.5531855 0.0000000 5 O 2.4569633 * 3.7831143 5.2275499 1.3455504 * 6 O 2.4066043 * 3.4012542 4.8288617 1.2271710 * 7 O 4.9868011 1.2291405 * 2.4807012 * 3.4999898 8 O 5.0680335 1.3320182 * 2.3613022 * 3.6807886 9 H 3.2944017 2.8751987 * 4.2887527 1.9315061 * 10 H 4.1131790 1.9141511 * 3.2124161 2.7574405 * 11 H 1.1014701 * 6.1192134 7.5658945 2.1774268 * 12 H 1.0911978 * 6.0735598 7.5676430 2.1375217 * 13 H 1.0965061 * 5.9101515 7.3241519 2.1300349 * 14 H 7.4928642 2.1675240 * 1.0976183 * 6.0200797 15 H 7.6259859 2.1394164 * 1.0971221 * 6.1399208 16 H 7.3562762 2.1529487 * 1.0979606 * 5.9350893 O O O O 1 C 2.4569633 * 2.4066043 * 4.9868011 5.0680335 2 C 3.7831143 3.4012542 1.2291405 * 1.3320182 * 3 C 5.2275499 4.8288617 2.4807012 * 2.3613022 * 4 C 1.3455504 * 1.2271710 * 3.4999898 3.6807886 5 O 0.0000000 2.1951323 * 2.8684032 * 3.8512022 6 O 2.1951323 * 0.0000000 3.1893724 2.6934293 * 7 O 2.8684032 * 3.1893724 0.0000000 2.1808183 * 8 O 3.8512022 2.6934293 * 2.1808183 * 0.0000000 9 H 0.9778517 * 2.2717322 * 1.8991571 * 3.1510125 10 H 3.1085232 1.7291060 * 2.2603526 * 0.9647347 * 11 H 2.6663197 * 3.2572959 5.4165290 5.7921014 12 H 2.9550516 * 2.9482561 * 5.4617820 5.5680359 13 H 3.3167408 2.5829366 * 5.5350556 5.2114230 14 H 5.5058315 5.4569878 2.7726362 * 3.2437720 15 H 5.7933339 5.3996746 2.9916815 * 2.9078749 * 16 H 5.8172240 5.0643751 3.3032452 2.4653094 * H H H H 1 C 3.2944017 4.1131790 1.1014701 * 1.0911978 * 2 C 2.8751987 * 1.9141511 * 6.1192134 6.0735598 3 C 4.2887527 3.2124161 7.5658945 7.5676430 4 C 1.9315061 * 2.7574405 * 2.1774268 * 2.1375217 * 5 O 0.9778517 * 3.1085232 2.6663197 * 2.9550516 * 6 O 2.2717322 * 1.7291060 * 3.2572959 2.9482561 * 7 O 1.8991571 * 2.2603526 * 5.4165290 5.4617820 8 O 3.1510125 0.9647347 * 5.7921014 5.5680359 9 H 0.0000000 2.5771956 * 3.5891219 3.8017129 10 H 2.5771956 * 0.0000000 4.8716995 4.6201812 11 H 3.5891219 4.8716995 0.0000000 1.7744877 * 12 H 3.8017129 4.6201812 1.7744877 * 0.0000000 13 H 4.0248142 4.2604531 1.7875147 * 1.7650816 * 14 H 4.5456522 3.9819605 7.8895499 8.0922525 15 H 4.8550058 3.7735050 8.2228570 8.0361331 16 H 4.9392476 3.3842062 7.9367121 7.9485535 H H H H 1 C 1.0965061 * 7.4928642 7.6259859 7.3562762 2 C 5.9101515 2.1675240 * 2.1394164 * 2.1529487 * 3 C 7.3241519 1.0976183 * 1.0971221 * 1.0979606 * 4 C 2.1300349 * 6.0200797 6.1399208 5.9350893 5 O 3.3167408 5.5058315 5.7933339 5.8172240 6 O 2.5829366 * 5.4569878 5.3996746 5.0643751 7 O 5.5350556 2.7726362 * 2.9916815 * 3.3032452 8 O 5.2114230 3.2437720 2.9078749 * 2.4653094 * 9 H 4.0248142 4.5456522 4.8550058 4.9392476 10 H 4.2604531 3.9819605 3.7735050 3.3842062 11 H 1.7875147 * 7.8895499 8.2228570 7.9367121 12 H 1.7650816 * 8.0922525 8.0361331 7.9485535 13 H 0.0000000 7.8462317 7.9646060 7.4902822 14 H 7.8462317 0.0000000 1.7756273 * 1.7814710 * 15 H 7.9646060 1.7756273 * 0.0000000 1.7653120 * 16 H 7.4902822 1.7814710 * 1.7653120 * 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 = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 92.97% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 92.97% -------------------------- R-PM3 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 -65.192496117 -65.192496117 0.011549016 0.009920769 2 1 0 -65.193399246 -0.000903128 0.009558831 0.003900303 3 2 0 -65.193610040 -0.000210794 0.003799141 0.001241502 4 3 0 -65.193624570 -0.000014530 0.000622047 0.000217577 5 4 0 -65.193624959 -0.000000389 0.000169078 0.000051464 6 5 0 -65.193624995 -0.000000036 0.000035698 0.000013469 7 6 0 -65.193624998 -0.000000002 0.000012524 0.000003349 8 7 0 -65.193624998 0.000000000 0.000006445 0.000001247 9 8 0 -65.193624998 0.000000000 0.000001352 0.000000247 ----------------- 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 -65.1936249978 AFTER 9 ITERATIONS HEAT OF FORMATION IS -209.96144 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 85.52% NSERCH= 18 ENERGY= -65.1936250 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0019123 -0.0060714 -0.0049932 2 C 6.0 -0.0002241 -0.0040114 -0.0012534 3 C 6.0 0.0005124 -0.0043096 0.0016573 4 C 6.0 0.0040010 -0.0007194 0.0018431 5 O 8.0 0.0065043 0.0053705 -0.0026847 6 O 8.0 -0.0034718 -0.0001925 -0.0010931 7 O 8.0 -0.0005713 0.0001087 -0.0034532 8 O 8.0 -0.0047951 0.0075336 -0.0012649 9 H 1.0 -0.0055279 0.0025912 0.0036955 10 H 1.0 0.0032004 0.0002503 0.0032835 11 H 1.0 0.0019053 0.0017042 0.0017089 12 H 1.0 -0.0017885 -0.0014172 0.0040381 13 H 1.0 -0.0022935 0.0004440 -0.0012917 14 H 1.0 -0.0011963 0.0000945 0.0005652 15 H 1.0 0.0004139 -0.0012218 0.0007094 16 H 1.0 0.0014189 -0.0001539 -0.0014667 MAXIMUM GRADIENT = 0.0075336 RMS GRADIENT = 0.0029866 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007310251 PREDICTED ENERGY CHANGE WAS -0.0007197130 RATIO= 1.016 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.129246 RADIUS OF STEP TAKEN= 0.12925 CURRENT TRUST RADIUS= 0.21318 1NSERCH= 19 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3968605453 0.1073069277 0.0574791127 C 6.0 -2.1573820197 0.4309454883 -0.0439966915 C 6.0 -3.6407722358 0.3522951646 0.2063000894 C 6.0 1.9091997310 0.3323916778 -0.0273682392 O 8.0 1.4281113514 1.5823715961 0.0676172556 O 8.0 1.0999818376 -0.5713026861 -0.2107484142 O 8.0 -1.4086387605 1.4028076935 -0.1209471721 O 8.0 -1.5900644655 -0.7660994768 -0.2337193559 H 1.0 0.4550602711 1.6042582564 0.0356448203 H 1.0 -0.6349767049 -0.7068307992 -0.2523507916 H 1.0 3.8973405197 0.8143970449 0.7303929404 H 1.0 3.8272586248 0.2089797652 -0.9473552211 H 1.0 3.5935528822 -0.9133517607 0.4115548986 H 1.0 -3.9841940572 1.1359013020 0.8881154933 H 1.0 -4.1723390124 0.4636224881 -0.7569091814 H 1.0 -3.9268985070 -0.6236026818 0.6200904567 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5645889 7.0434680 1.5069827 * 2 C 5.5645889 0.0000000 1.5064133 * 4.0678098 3 C 7.0434680 1.5064133 * 0.0000000 5.5549245 4 C 1.5069827 * 4.0678098 5.5549245 0.0000000 5 O 2.4600593 * 3.7674929 5.2178446 1.3427278 * 6 O 2.4100018 * 3.4121440 4.8478564 1.2268355 * 7 O 4.9802592 1.2292494 * 2.4885914 * 3.4874919 8 O 5.0711987 1.3381930 * 2.3769363 * 3.6734335 9 H 3.3008376 2.8649364 * 4.2863013 1.9329089 * 10 H 4.1248668 1.9119791 * 3.2197694 2.7574325 * 11 H 1.0969365 * 6.1160755 7.5704264 2.1815671 * 12 H 1.0978488 * 6.0565047 7.5579723 2.1308582 * 13 H 1.0980900 * 5.9235053 7.3470710 2.1404616 * 14 H 7.4985285 2.1686489 * 1.0940061 * 6.0179588 15 H 7.6212185 2.1376070 * 1.1057708 * 6.1265459 16 H 7.3816128 2.1643179 * 1.0979378 * 5.9492160 O O O O 1 C 2.4600593 * 2.4100018 * 4.9802592 5.0711987 2 C 3.7674929 3.4121440 1.2292494 * 1.3381930 * 3 C 5.2178446 4.8478564 2.4885914 * 2.3769363 * 4 C 1.3427278 * 1.2268355 * 3.4874919 3.6734335 5 O 0.0000000 2.1962398 * 2.8486753 * 3.8360794 6 O 2.1962398 * 0.0000000 3.1934861 2.6971879 * 7 O 2.8486753 * 3.1934861 0.0000000 2.1794016 * 8 O 3.8360794 2.6971879 * 2.1794016 * 0.0000000 9 H 0.9738222 * 2.2824765 * 1.8810841 * 3.1422425 10 H 3.0982510 1.7407412 * 2.2508653 * 0.9571063 * 11 H 2.6694848 * 3.2605408 5.4059618 5.7912948 12 H 2.9448738 * 2.9307796 * 5.4334885 5.5504455 13 H 3.3220574 2.5927120 * 5.5380569 5.2257010 14 H 5.4923222 5.4745677 2.7790163 * 3.2569889 15 H 5.7703109 5.4006230 2.9873995 * 2.9075910 * 16 H 5.8178759 5.0953464 3.3161888 2.4920052 * H H H H 1 C 3.3008376 4.1248668 1.0969365 * 1.0978488 * 2 C 2.8649364 * 1.9119791 * 6.1160755 6.0565047 3 C 4.2863013 3.2197694 7.5704264 7.5579723 4 C 1.9329089 * 2.7574325 * 2.1815671 * 2.1308582 * 5 O 0.9738222 * 3.0982510 2.6694848 * 2.9448738 * 6 O 2.2824765 * 1.7407412 * 3.2605408 2.9307796 * 7 O 1.8810841 * 2.2508653 * 5.4059618 5.4334885 8 O 3.1422425 0.9571063 * 5.7912948 5.5504455 9 H 0.0000000 2.5714305 * 3.5994234 3.7795255 10 H 2.5714305 * 0.0000000 4.8807601 4.6079588 11 H 3.5994234 4.8807601 0.0000000 1.7850155 * 12 H 3.7795255 4.6079588 1.7850155 * 0.0000000 13 H 4.0410153 4.2853103 1.7829920 * 1.7778873 * 14 H 4.5445620 3.9891831 7.8896659 8.0775571 15 H 4.8313576 3.7599830 8.2130894 8.0059150 16 H 4.9504044 3.4065862 7.9560497 7.9546862 H H H H 1 C 1.0980900 * 7.4985285 7.6212185 7.3816128 2 C 5.9235053 2.1686489 * 2.1376070 * 2.1643179 * 3 C 7.3470710 1.0940061 * 1.1057708 * 1.0979378 * 4 C 2.1404616 * 6.0179588 6.1265459 5.9492160 5 O 3.3220574 5.4923222 5.7703109 5.8178759 6 O 2.5927120 * 5.4745677 5.4006230 5.0953464 7 O 5.5380569 2.7790163 * 2.9873995 * 3.3161888 8 O 5.2257010 3.2569889 2.9075910 * 2.4920052 * 9 H 4.0410153 4.5445620 4.8313576 4.9504044 10 H 4.2853103 3.9891831 3.7599830 3.4065862 11 H 1.7829920 * 7.8896659 8.2130894 7.9560497 12 H 1.7778873 * 8.0775571 8.0059150 7.9546862 13 H 0.0000000 7.8644006 7.9731075 7.5289196 14 H 7.8644006 0.0000000 1.7870264 * 1.7807230 * 15 H 7.9731075 1.7870264 * 0.0000000 1.7715608 * 16 H 7.5289196 1.7807230 * 1.7715608 * 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 = 0.03 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 85.81% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 85.81% -------------------------- R-PM3 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 -65.193104396 -65.193104396 0.015481220 0.009394525 2 1 0 -65.194027196 -0.000922800 0.013154934 0.005202349 3 2 0 -65.194255023 -0.000227827 0.005210385 0.001656160 4 3 0 -65.194272198 -0.000017175 0.000977937 0.000283949 5 4 0 -65.194272928 -0.000000730 0.000174260 0.000054258 6 5 0 -65.194272982 -0.000000054 0.000067784 0.000017487 7 6 0 -65.194272988 -0.000000006 0.000026766 0.000005795 8 7 0 -65.194272989 -0.000000001 0.000009848 0.000001854 9 8 0 -65.194272989 0.000000000 0.000001377 0.000000293 ----------------- 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 -65.1942729890 AFTER 9 ITERATIONS HEAT OF FORMATION IS -210.36807 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 86.18% NSERCH= 19 ENERGY= -65.1942730 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0066218 -0.0050087 0.0000611 2 C 6.0 -0.0003784 0.0011353 0.0004415 3 C 6.0 -0.0035874 -0.0032837 0.0084506 4 C 6.0 -0.0011177 0.0022157 0.0019794 5 O 8.0 0.0029285 0.0027212 -0.0019181 6 O 8.0 -0.0011631 -0.0001494 -0.0011979 7 O 8.0 0.0014533 0.0003031 -0.0041031 8 O 8.0 0.0061918 0.0028197 -0.0026842 9 H 1.0 -0.0022604 0.0034351 0.0021422 10 H 1.0 -0.0050781 -0.0001256 0.0030015 11 H 1.0 0.0006018 -0.0001288 0.0009396 12 H 1.0 -0.0014829 -0.0006273 -0.0009450 13 H 1.0 -0.0018325 -0.0007172 -0.0001082 14 H 1.0 -0.0001909 -0.0011681 -0.0001309 15 H 1.0 -0.0012678 -0.0009609 -0.0046948 16 H 1.0 0.0005619 -0.0004604 -0.0012337 MAXIMUM GRADIENT = 0.0084506 RMS GRADIENT = 0.0027526 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006479912 PREDICTED ENERGY CHANGE WAS -0.0005680898 RATIO= 1.141 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.127176 RADIUS OF STEP TAKEN= 0.12718 CURRENT TRUST RADIUS= 0.18278 1NSERCH= 20 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3952688658 0.1142400615 0.0605541658 C 6.0 -2.1520258287 0.4280921457 -0.0326196099 C 6.0 -3.6439606927 0.3587638322 0.2009690891 C 6.0 1.9062701236 0.3241847891 -0.0226753412 O 8.0 1.4165674701 1.5677414437 0.0817598966 O 8.0 1.1097366143 -0.5852051519 -0.2146222301 O 8.0 -1.3994494505 1.3962863823 -0.1071110539 O 8.0 -1.5928659784 -0.7771951905 -0.2290057200 H 1.0 0.4485173951 1.5943303125 0.0074898485 H 1.0 -0.6306325114 -0.7091694556 -0.2743198456 H 1.0 3.8973720857 0.8226891714 0.7326524511 H 1.0 3.8169724270 0.2209836522 -0.9493353443 H 1.0 3.6103820631 -0.9050527561 0.4137191472 H 1.0 -3.9839213753 1.1479944691 0.8897759326 H 1.0 -4.1620566685 0.4701946817 -0.7549919218 H 1.0 -3.9440745390 -0.6147883872 0.6215605357 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5569473 7.0448748 1.5060283 * 2 C 5.5569473 0.0000000 1.5117009 * 4.0596381 3 C 7.0448748 1.5117009 * 0.0000000 5.5548425 4 C 1.5060283 * 4.0596381 5.5548425 0.0000000 5 O 2.4552750 * 3.7478983 5.2043043 1.3405777 * 6 O 2.4059516 * 3.4203787 4.8643018 1.2240504 * 7 O 4.9659922 1.2285440 * 2.4918261 * 3.4762499 8 O 5.0754301 1.3431101 * 2.3837514 * 3.6741752 9 H 3.2980035 2.8503588 * 4.2793032 1.9337070 * 10 H 4.1228662 1.9147900 * 3.2321089 2.7508219 * 11 H 1.0980546 * 6.1103652 7.5742732 2.1871245 * 12 H 1.0995931 * 6.0425327 7.5503448 2.1260603 * 13 H 1.0999805 * 5.9314280 7.3666806 2.1460342 * 14 H 7.4972465 2.1736868 * 1.1013234 * 6.0171077 15 H 7.6095327 2.1363095 * 1.0930241 * 6.1140982 16 H 7.3967677 2.1741642 * 1.1021658 * 5.9601378 O O O O 1 C 2.4552750 * 2.4059516 * 4.9659922 5.0754301 2 C 3.7478983 3.4203787 1.2285440 * 1.3431101 * 3 C 5.2043043 4.8643018 2.4918261 * 2.3837514 * 4 C 1.3405777 * 1.2240504 * 3.4762499 3.6741752 5 O 0.0000000 2.1948045 * 2.8275467 * 3.8277922 6 O 2.1948045 * 0.0000000 3.1990439 2.7094516 * 7 O 2.8275467 * 3.1990439 0.0000000 2.1854726 * 8 O 3.8277922 2.7094516 * 2.1854726 * 0.0000000 9 H 0.9712590 * 2.2884317 * 1.8620785 * 3.1380423 10 H 3.0825548 1.7457994 * 2.2476616 * 0.9656988 * 11 H 2.6707968 * 3.2634962 5.3935642 5.7988904 12 H 2.9391934 * 2.9187102 * 5.4131077 5.5481157 13 H 3.3223080 2.5981422 * 5.5376744 5.2443525 14 H 5.4767104 5.4926340 2.7811738 * 3.2672884 15 H 5.7468087 5.4034871 2.9848608 * 2.9040289 * 16 H 5.8130288 5.1226052 3.3242294 2.5055979 * H H H H 1 C 3.2980035 4.1228662 1.0980546 * 1.0995931 * 2 C 2.8503588 * 1.9147900 * 6.1103652 6.0425327 3 C 4.2793032 3.2321089 7.5742732 7.5503448 4 C 1.9337070 * 2.7508219 * 2.1871245 * 2.1260603 * 5 O 0.9712590 * 3.0825548 2.6707968 * 2.9391934 * 6 O 2.2884317 * 1.7457994 * 3.2634962 2.9187102 * 7 O 1.8620785 * 2.2476616 * 5.3935642 5.4131077 8 O 3.1380423 0.9656988 * 5.7988904 5.5481157 9 H 0.0000000 2.5593148 * 3.6077541 3.7613940 10 H 2.5593148 * 0.0000000 4.8850189 4.5936935 11 H 3.6077541 4.8850189 0.0000000 1.7881825 * 12 H 3.7613940 4.5936935 1.7881825 * 0.0000000 13 H 4.0508426 4.3009269 1.7802174 * 1.7800436 * 14 H 4.5413828 4.0060857 7.8895689 8.0681859 15 H 4.8065011 3.7540514 8.2031537 7.9852853 16 H 4.9550128 3.4337163 7.9728896 7.9624166 H H H H 1 C 1.0999805 * 7.4972465 7.6095327 7.3967677 2 C 5.9314280 2.1736868 * 2.1363095 * 2.1741642 * 3 C 7.3666806 1.1013234 * 1.0930241 * 1.1021658 * 4 C 2.1460342 * 6.0171077 6.1140982 5.9601378 5 O 3.3223080 5.4767104 5.7468087 5.8130288 6 O 2.5981422 * 5.4926340 5.4034871 5.1226052 7 O 5.5376744 2.7811738 * 2.9848608 * 3.3242294 8 O 5.2443525 3.2672884 2.9040289 * 2.5055979 * 9 H 4.0508426 4.5413828 4.8065011 4.9550128 10 H 4.3009269 4.0060857 3.7540514 3.4337163 11 H 1.7802174 * 7.8895689 8.2031537 7.9728896 12 H 1.7800436 * 8.0681859 7.9852853 7.9624166 13 H 0.0000000 7.8813119 7.9792227 7.5628874 14 H 7.8813119 0.0000000 1.7878496 * 1.7835164 * 15 H 7.9792227 1.7878496 * 0.0000000 1.7662393 * 16 H 7.5628874 1.7835164 * 1.7662393 * 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 = 0.03 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 86.45% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 86.45% -------------------------- R-PM3 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 -65.193918822 -65.193918822 0.015532050 0.009590521 2 1 0 -65.194695235 -0.000776413 0.013257040 0.005264106 3 2 0 -65.194893790 -0.000198555 0.005422598 0.001688252 4 3 0 -65.194910600 -0.000016810 0.000891052 0.000239203 5 4 0 -65.194911175 -0.000000576 0.000139723 0.000044930 6 5 0 -65.194911203 -0.000000027 0.000051674 0.000014254 7 6 0 -65.194911206 -0.000000003 0.000019410 0.000004617 8 7 0 -65.194911206 0.000000000 0.000007986 0.000001594 9 8 0 -65.194911206 0.000000000 0.000001783 0.000000379 ----------------- 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 -65.1949112062 AFTER 9 ITERATIONS HEAT OF FORMATION IS -210.76857 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 86.79% NSERCH= 20 ENERGY= -65.1949112 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0042175 -0.0040877 0.0000628 2 C 6.0 0.0025180 0.0066085 0.0027218 3 C 6.0 -0.0085656 -0.0035546 -0.0032249 4 C 6.0 -0.0050514 0.0002849 0.0010910 5 O 8.0 0.0008686 0.0001830 -0.0010028 6 O 8.0 0.0039189 0.0037317 -0.0000615 7 O 8.0 0.0017220 0.0005134 -0.0040653 8 O 8.0 -0.0004340 -0.0037741 -0.0030501 9 H 1.0 -0.0002475 0.0038323 0.0006416 10 H 1.0 0.0019847 0.0012275 0.0020061 11 H 1.0 0.0013833 -0.0001128 0.0015683 12 H 1.0 -0.0014550 -0.0005549 -0.0020967 13 H 1.0 -0.0010166 -0.0016148 0.0004667 14 H 1.0 -0.0012252 0.0018067 0.0030787 15 H 1.0 0.0020860 -0.0020506 0.0018686 16 H 1.0 -0.0007036 -0.0024385 -0.0000043 MAXIMUM GRADIENT = 0.0085656 RMS GRADIENT = 0.0027466 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006382172 PREDICTED ENERGY CHANGE WAS -0.0005383907 RATIO= 1.185 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.134531 RADIUS OF STEP TAKEN= 0.13453 CURRENT TRUST RADIUS= 0.17985 1 ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN ***** UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART **** THE GEOMETRY SEARCH IS NOT CONVERGED! **** THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART WITH SOME OTHER COORDINATES THAN THESE. YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT ALWAYS THE LAST POINT COMPUTED! COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 3.3929115403 0.1279420000 0.0598609729 C 6.0 -2.1453702663 0.4190726951 -0.0276207918 C 6.0 -3.6422059761 0.3701252664 0.2001003070 C 6.0 1.9037681129 0.3152449338 -0.0207165118 O 8.0 1.4039202019 1.5515328804 0.0968387561 O 8.0 1.1152990977 -0.6003617255 -0.2163113832 O 8.0 -1.3944338972 1.3881536819 -0.0837601241 O 8.0 -1.5914390037 -0.7847734508 -0.2160590316 H 1.0 0.4433073077 1.5765705775 -0.0179829037 H 1.0 -0.6316246793 -0.7149133808 -0.2989948564 H 1.0 3.8923313212 0.8307925975 0.7312863661 H 1.0 3.8144635279 0.2317432664 -0.9464151006 H 1.0 3.6240247718 -0.8927913139 0.4140970206 H 1.0 -3.9785126837 1.1561992527 0.8845186755 H 1.0 -4.1603396578 0.4800090717 -0.7562772408 H 1.0 -3.9539997173 -0.6004563523 0.6212358458 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C C C 1 C 0.0000000 5.5466184 7.0406817 1.5030380 * 2 C 5.5466184 0.0000000 1.5148498 * 4.0504752 3 C 7.0406817 1.5148498 * 0.0000000 5.5506396 4 C 1.5030380 * 4.0504752 5.5506396 0.0000000 5 O 2.4462348 * 3.7276560 5.1836065 1.3386841 * 6 O 2.4071178 * 3.4215224 4.8733047 1.2240410 * 7 O 4.9525182 1.2272632 * 2.4838353 * 3.4688967 8 O 5.0747346 1.3385045 * 2.3901098 * 3.6694239 9 H 3.2870579 2.8356914 * 4.2654999 1.9297398 * 10 H 4.1274780 1.9107574 * 3.2388277 2.7507965 * 11 H 1.0928088 * 6.0991224 7.5672733 2.1876200 * 12 H 1.0959344 * 6.0331496 7.5455661 2.1247700 * 13 H 1.1048950 * 5.9331291 7.3782696 2.1465548 * 14 H 7.4883422 2.1761813 * 1.0951909 * 6.0106474 15 H 7.6053689 2.1435380 * 1.0932497 * 6.1107774 16 H 7.4042428 2.1752230 * 1.1029955 * 5.9635607 O O O O 1 C 2.4462348 * 2.4071178 * 4.9525182 5.0747346 2 C 3.7276560 3.4215224 1.2272632 * 1.3385045 * 3 C 5.1836065 4.8733047 2.4838353 * 2.3901098 * 4 C 1.3386841 * 1.2240410 * 3.4688967 3.6694239 5 O 0.0000000 2.1936307 * 2.8089312 * 3.8116150 6 O 2.1936307 * 0.0000000 3.2047657 2.7130129 * 7 O 2.8089312 * 3.2047657 0.0000000 2.1858468 * 8 O 3.8116150 2.7130129 * 2.1858468 * 0.0000000 9 H 0.9677748 * 2.2869065 * 1.8485455 * 3.1233591 10 H 3.0719547 1.7526270 * 2.2474641 * 0.9659205 * 11 H 2.6672421 * 3.2646672 5.3781817 5.7947609 12 H 2.9395480 * 2.9173513 * 5.4050043 5.5489196 13 H 3.3172636 2.6031969 * 5.5349344 5.2545054 14 H 5.4541097 5.4994774 2.7692652 * 3.2675323 15 H 5.7303541 5.4121279 2.9878488 * 2.9138911 * 16 H 5.7977026 5.1380226 3.3170720 2.5133103 * H H H H 1 C 3.2870579 4.1274780 1.0928088 * 1.0959344 * 2 C 2.8356914 * 1.9107574 * 6.0991224 6.0331496 3 C 4.2654999 3.2388277 7.5672733 7.5455661 4 C 1.9297398 * 2.7507965 * 2.1876200 * 2.1247700 * 5 O 0.9677748 * 3.0719547 2.6672421 * 2.9395480 * 6 O 2.2869065 * 1.7526270 * 3.2646672 2.9173513 * 7 O 1.8485455 * 2.2474641 * 5.3781817 5.4050043 8 O 3.1233591 0.9659205 * 5.7947609 5.5489196 9 H 0.0000000 2.5466341 * 3.6074029 3.7463637 10 H 2.5466341 * 0.0000000 4.8904871 4.5916241 11 H 3.6074029 4.8904871 0.0000000 1.7831449 * 12 H 3.7463637 4.5916241 1.7831449 * 0.0000000 13 H 4.0498648 4.3186448 1.7729464 * 1.7753417 * 14 H 4.5325173 4.0129074 7.8790580 8.0583755 15 H 4.7896859 3.7535019 8.1964263 7.9809319 16 H 4.9481669 3.4493624 7.9765591 7.9686327 H H H H 1 C 1.1048950 * 7.4883422 7.6053689 7.4042428 2 C 5.9331291 2.1761813 * 2.1435380 * 2.1752230 * 3 C 7.3782696 1.0951909 * 1.0932497 * 1.1029955 * 4 C 2.1465548 * 6.0106474 6.1107774 5.9635607 5 O 3.3172636 5.4541097 5.7303541 5.7977026 6 O 2.6031969 * 5.4994774 5.4121279 5.1380226 7 O 5.5349344 2.7692652 * 2.9878488 * 3.3170720 8 O 5.2545054 3.2675323 2.9138911 * 2.5133103 * 9 H 4.0498648 4.5325173 4.7896859 4.9481669 10 H 4.3186448 4.0129074 3.7535019 3.4493624 11 H 1.7729464 * 7.8790580 8.1964263 7.9765591 12 H 1.7753417 * 8.0583755 7.9809319 7.9686327 13 H 0.0000000 7.8878536 7.9906624 7.5864894 14 H 7.8878536 0.0000000 1.7839578 * 1.7764452 * 15 H 7.9906624 1.7839578 * 0.0000000 1.7628171 * 16 H 7.5864894 1.7764452 * 1.7628171 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 188.1782711645 ELECTRONIC ENERGY = 0.0000000000 TOTAL ENERGY = 0.0000000000 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -1.4923 -1.4463 -1.3171 -1.2887 -1.1376 A A A A A 1 C 1 S -0.151091 0.157234 -0.060539 0.045378 0.492017 2 C 1 X 0.041491 -0.040719 0.016350 -0.011422 -0.031500 3 C 1 Y -0.005483 0.006110 0.026940 -0.018707 0.008969 4 C 1 Z 0.003153 -0.003111 0.004924 -0.003487 -0.003636 5 C 2 S -0.321992 -0.380563 0.077423 0.103108 0.154744 6 C 2 X -0.092858 -0.093991 0.039750 0.059040 -0.195975 7 C 2 Y 0.015333 0.019796 0.180356 0.299375 -0.034598 8 C 2 Z 0.017512 0.020410 0.005335 0.008965 0.028109 9 C 3 S -0.131308 -0.172921 0.025546 0.029969 0.458480 10 C 3 X -0.035685 -0.044317 0.004272 0.004207 0.029605 11 C 3 Y 0.001385 0.001763 0.017631 0.030090 -0.001817 12 C 3 Z 0.006315 0.008146 0.000302 0.000949 -0.007533 13 C 4 S -0.368321 0.343233 -0.099725 0.065315 0.159957 14 C 4 X 0.104681 -0.081767 0.058365 -0.034637 0.219933 15 C 4 Y -0.010988 0.016620 0.286189 -0.193821 0.017948 16 C 4 Z 0.009573 -0.007452 0.041582 -0.028070 0.018951 17 O 5 S -0.428772 0.397398 0.516182 -0.340023 -0.120783 18 O 5 X 0.017367 0.002787 -0.015509 -0.000940 0.096193 19 O 5 Y 0.097006 -0.091705 -0.026247 0.020967 -0.027628 20 O 5 Z 0.012754 -0.010754 -0.003597 0.001844 0.004236 21 O 6 S -0.362734 0.289775 -0.545884 0.339357 -0.227230 22 O 6 X -0.048642 0.075930 -0.078378 0.073454 0.063349 23 O 6 Y -0.097553 0.089736 -0.056381 0.040576 -0.020360 24 O 6 Z -0.018139 0.017426 -0.015700 0.011454 0.001165 25 O 7 S -0.303093 -0.323113 0.374015 0.564555 -0.182210 26 O 7 X 0.034608 0.070141 -0.042022 -0.093526 -0.051984 27 O 7 Y 0.088592 0.104418 -0.042814 -0.070751 0.013755 28 O 7 Z -0.004317 -0.003978 0.008251 0.011561 0.006159 29 O 8 S -0.398055 -0.450902 -0.302924 -0.503040 -0.128396 30 O 8 X -0.013190 0.008873 -0.013118 0.000823 -0.100813 31 O 8 Y -0.089061 -0.103942 -0.010792 -0.026481 0.020301 32 O 8 Z -0.010735 -0.013841 -0.003019 -0.007673 0.014208 33 H 9 S -0.190518 0.122462 0.171557 -0.072377 -0.094215 34 H 10 S -0.188299 -0.143779 -0.119982 -0.125463 -0.104092 35 H 11 S -0.060864 0.063592 -0.009951 0.008356 0.209079 36 H 12 S -0.062903 0.065211 -0.024422 0.018350 0.210291 37 H 13 S -0.062273 0.063926 -0.040545 0.029277 0.204726 38 H 14 S -0.051722 -0.067870 0.018958 0.026584 0.191595 39 H 15 S -0.054538 -0.071739 0.011571 0.014098 0.196979 40 H 16 S -0.055942 -0.073195 0.000586 -0.004480 0.193822 6 7 8 9 10 -1.1255 -0.7890 -0.7678 -0.7059 -0.6483 A A A A A 1 C 1 S 0.453782 0.189025 -0.109741 0.037027 0.001592 2 C 1 X -0.022912 0.184043 -0.124652 0.094223 0.033076 3 C 1 Y 0.007860 -0.060802 0.062312 0.094087 0.126399 4 C 1 Z -0.002883 0.007234 -0.001976 0.022822 0.019256 5 C 2 S -0.131318 -0.280667 -0.380809 0.145720 -0.089804 6 C 2 X 0.221736 -0.053587 -0.056742 0.042025 -0.094011 7 C 2 Y 0.028570 0.083891 0.180091 0.240580 -0.281332 8 C 2 Z -0.034791 0.026323 0.025682 0.013345 -0.044949 9 C 3 S -0.492681 0.141507 0.171356 -0.025303 -0.005791 10 C 3 X -0.025374 -0.140094 -0.203737 0.055209 0.011478 11 C 3 Y 0.000833 0.016226 0.039224 0.096079 -0.151359 12 C 3 Z 0.006742 0.026267 0.036785 -0.001688 -0.030604 13 C 4 S 0.114240 -0.392873 0.262748 -0.139167 -0.087932 14 C 4 X 0.214473 0.069534 -0.030173 0.052850 0.099324 15 C 4 Y 0.018326 -0.141397 0.164947 0.279996 0.237468 16 C 4 Z 0.019349 -0.009031 0.018844 0.043644 0.030091 17 O 5 S -0.142587 0.140412 -0.140021 0.082743 0.052974 18 O 5 X 0.074866 -0.266530 0.204182 0.321428 0.351600 19 O 5 Y -0.014789 0.350296 -0.289997 -0.055273 -0.037782 20 O 5 Z 0.004167 0.020265 -0.016769 0.023857 0.021121 21 O 6 S -0.229478 0.183645 -0.124627 0.251089 0.260799 22 O 6 X 0.028234 -0.141106 -0.015602 -0.353920 -0.204347 23 O 6 Y -0.032151 -0.208711 0.120635 -0.237410 -0.273602 24 O 6 Z -0.001990 -0.036004 0.016842 -0.056851 -0.065940 25 O 7 S 0.207692 0.129063 0.191199 -0.237323 0.276128 26 O 7 X 0.033445 0.117019 0.045572 -0.292061 0.229465 27 O 7 Y -0.027108 0.155123 0.192618 -0.246858 0.307354 28 O 7 Z -0.007640 0.003943 0.001583 0.026139 -0.064188 29 O 8 S 0.189239 0.080243 0.175032 -0.109010 0.043115 30 O 8 X 0.087248 0.205141 0.284586 0.295835 -0.380794 31 O 8 Y -0.009211 -0.220885 -0.353890 0.012306 0.033505 32 O 8 Z -0.012908 -0.035796 -0.062235 -0.026282 0.024299 33 H 9 S -0.059814 0.214042 -0.135996 -0.225771 -0.174192 34 H 10 S 0.073766 0.162968 0.185449 0.219897 -0.184055 35 H 11 S 0.194097 0.118233 -0.063153 0.099098 0.080926 36 H 12 S 0.194881 0.123990 -0.076823 0.034900 0.006402 37 H 13 S 0.189649 0.147946 -0.105019 -0.021781 -0.070580 38 H 14 S -0.207809 0.110323 0.152978 0.021101 -0.095020 39 H 15 S -0.212607 0.093971 0.124228 -0.022210 0.001081 40 H 16 S -0.208449 0.086067 0.102608 -0.083559 0.086100 11 12 13 14 15 -0.6353 -0.6211 -0.6024 -0.5968 -0.5484 A A A A A 1 C 1 S -0.071997 0.043409 -0.001674 0.004893 -0.018382 2 C 1 X -0.342580 0.267584 0.032933 0.052484 0.310721 3 C 1 Y -0.039831 -0.010904 0.047502 -0.025772 -0.144537 4 C 1 Z -0.032845 0.018240 -0.391144 0.042934 0.030764 5 C 2 S 0.046847 0.128551 -0.003386 -0.025881 -0.113720 6 C 2 X -0.195841 -0.414518 0.002778 -0.039952 0.250545 7 C 2 Y 0.170690 0.142118 0.011092 0.064228 0.101484 8 C 2 Z 0.014005 0.078679 -0.050685 -0.513063 0.004072 9 C 3 S -0.037129 -0.065762 0.000801 0.000400 -0.018508 10 C 3 X 0.158749 0.385721 -0.015956 -0.107541 -0.286155 11 C 3 Y 0.086025 0.089420 0.006900 0.038817 0.013197 12 C 3 Z -0.031515 -0.050795 -0.034014 -0.386328 0.165012 13 C 4 S 0.090658 -0.089420 -0.012374 -0.020123 -0.130191 14 C 4 X 0.353825 -0.268528 0.034304 -0.060457 -0.268952 15 C 4 Y -0.212352 0.075487 0.068333 -0.019572 -0.074929 16 C 4 Z -0.004073 -0.015165 -0.520163 0.043668 -0.043142 17 O 5 S 0.194759 -0.060315 -0.000560 0.013311 0.165511 18 O 5 X 0.191634 -0.113720 0.029986 -0.011824 0.315897 19 O 5 Y 0.366871 -0.170124 0.050176 -0.005120 0.132851 20 O 5 Z 0.051783 -0.030358 -0.471471 0.044306 0.026155 21 O 6 S 0.024905 -0.025762 0.001503 -0.014624 -0.024963 22 O 6 X 0.282909 -0.088566 0.030976 0.015690 0.212127 23 O 6 Y -0.239653 0.180780 0.067681 0.037858 0.155668 24 O 6 Z -0.013381 0.012807 -0.453129 0.049207 0.022989 25 O 7 S -0.008441 0.035102 -0.006739 -0.017987 -0.032295 26 O 7 X -0.241550 -0.228758 -0.012953 -0.101031 -0.195233 27 O 7 Y 0.099629 0.266788 -0.010663 -0.019246 -0.166935 28 O 7 Z 0.016742 0.056931 -0.043274 -0.439929 0.045141 29 O 8 S 0.142822 0.141131 0.002948 0.022571 0.158247 30 O 8 X -0.061700 -0.150477 0.000051 -0.055291 -0.273154 31 O 8 Y -0.259451 -0.342069 0.003581 0.030843 -0.152091 32 O 8 Z -0.046301 -0.012630 -0.047455 -0.461414 0.022254 33 H 9 S -0.110439 0.026037 0.001858 -0.015267 -0.249085 34 H 10 S -0.064508 -0.063758 -0.001446 -0.021754 -0.232401 35 H 11 S -0.176917 0.112574 -0.148107 0.028338 0.052698 36 H 12 S -0.115039 0.086856 0.288292 -0.013915 0.056720 37 H 13 S -0.061599 0.069877 -0.125525 0.038561 0.155341 38 H 14 S -0.022663 -0.095068 -0.008354 -0.137483 0.152692 39 H 15 S -0.047069 -0.130597 0.029632 0.303270 -0.012814 40 H 16 S -0.107295 -0.173717 -0.011052 -0.117788 0.104698 16 17 18 19 20 -0.5189 -0.5118 -0.5068 -0.5021 -0.4941 A A A A A 1 C 1 S 0.008475 0.000213 -0.002510 0.010136 -0.024735 2 C 1 X 0.010889 0.039020 0.039541 -0.067051 0.155678 3 C 1 Y 0.580354 0.305204 0.091745 -0.028734 0.128593 4 C 1 Z 0.098851 0.063575 -0.578540 0.025745 -0.015374 5 C 2 S -0.025051 0.008857 -0.007383 0.011685 0.036527 6 C 2 X 0.073984 0.012973 0.020483 -0.040137 -0.150844 7 C 2 Y 0.030921 0.113490 0.021404 0.061328 -0.146056 8 C 2 Z -0.032226 0.052000 -0.009939 -0.192682 -0.041943 9 C 3 S -0.011260 -0.003815 -0.004665 0.005783 0.036095 10 C 3 X -0.091656 0.002766 -0.023354 0.100380 0.186348 11 C 3 Y 0.308633 -0.557867 -0.024722 -0.233004 0.028496 12 C 3 Z 0.117228 -0.170673 0.023985 0.519485 0.102512 13 C 4 S 0.023992 0.008847 -0.007332 0.018377 -0.024839 14 C 4 X 0.060619 -0.009214 -0.018447 0.050841 -0.137418 15 C 4 Y -0.032712 -0.077962 -0.018291 0.035467 -0.171072 16 C 4 Z -0.007197 -0.021601 0.191113 0.001725 -0.026007 17 O 5 S -0.046360 0.015665 -0.000634 -0.036890 0.119591 18 O 5 X -0.149235 -0.021284 -0.052643 -0.113495 0.331922 19 O 5 Y 0.054708 0.118328 -0.055495 -0.071059 0.319545 20 O 5 Z -0.005103 -0.004288 0.449734 -0.038533 0.080463 21 O 6 S 0.021851 -0.035248 0.009498 0.017072 -0.111127 22 O 6 X 0.060797 0.071227 -0.032699 -0.056119 0.129395 23 O 6 Y 0.001517 0.099295 -0.037604 -0.058266 0.307589 24 O 6 Z -0.017268 0.004650 0.249081 -0.025829 0.074351 25 O 7 S -0.035703 -0.044534 -0.010368 -0.026060 0.091930 26 O 7 X -0.014805 -0.127753 -0.030517 -0.088993 0.125853 27 O 7 Y -0.067889 -0.119970 -0.028861 -0.037896 0.252950 28 O 7 Z -0.009809 0.071324 -0.003751 -0.261924 -0.126217 29 O 8 S 0.071965 0.005909 0.017925 0.001672 -0.125585 30 O 8 X -0.168041 0.064487 -0.048996 -0.044678 0.348207 31 O 8 Y -0.037649 -0.176487 -0.036548 -0.028445 0.296676 32 O 8 Z -0.069219 0.085862 -0.017080 -0.415146 -0.067904 33 H 9 S 0.100621 0.003816 0.003611 0.057897 -0.170681 34 H 10 S -0.118988 0.030228 -0.027066 0.006532 0.193692 35 H 11 S 0.376862 0.219708 -0.237238 -0.026946 0.125547 36 H 12 S -0.020714 -0.010858 0.476650 -0.040706 0.065010 37 H 13 S -0.419655 -0.218415 -0.225671 0.024939 -0.101160 38 H 14 S 0.266792 -0.437570 0.001077 0.110697 0.045533 39 H 15 S -0.027169 0.073899 -0.012971 -0.453098 -0.136073 40 H 16 S -0.172434 0.364714 0.031398 0.326812 -0.028442 21 22 23 24 25 -0.4451 -0.4392 -0.4230 -0.4169 0.0327 A A A A A 1 C 1 S 0.000839 -0.003413 -0.059353 0.056015 -0.004924 2 C 1 X 0.004557 0.012092 0.199672 -0.177790 0.007439 3 C 1 Y 0.026433 -0.004276 0.033360 -0.001050 -0.008789 4 C 1 Z -0.085061 -0.009271 0.004405 -0.000508 0.065033 5 C 2 S -0.001682 0.003514 -0.016583 -0.044430 -0.003283 6 C 2 X 0.002281 0.016525 0.028916 0.109590 0.007798 7 C 2 Y 0.002861 -0.013977 -0.029696 -0.027007 -0.000163 8 C 2 Z -0.017326 0.157962 -0.006491 -0.023169 0.039130 9 C 3 S -0.002327 0.005733 -0.022309 -0.073492 0.003722 10 C 3 X -0.006445 0.005979 -0.086740 -0.244188 0.004732 11 C 3 Y 0.004602 -0.018142 -0.045500 -0.031668 -0.000044 12 C 3 Z 0.008362 -0.067237 0.009645 0.027316 0.002762 13 C 4 S 0.000695 -0.003001 -0.038181 0.032626 0.011845 14 C 4 X -0.013020 -0.009589 -0.081989 0.083011 -0.068108 15 C 4 Y -0.020933 -0.003183 0.029841 -0.012602 -0.094195 16 C 4 Z 0.167878 0.016417 -0.003630 0.006883 0.776338 17 O 5 S 0.000047 0.002993 0.004241 -0.008082 -0.000857 18 O 5 X 0.049051 0.051865 -0.117008 -0.098639 0.020565 19 O 5 Y 0.079192 0.025301 -0.303265 0.138136 0.039684 20 O 5 Z -0.688965 -0.063088 -0.045655 0.005639 -0.265111 21 O 6 S 0.001231 -0.000802 0.002607 0.008231 0.000861 22 O 6 X -0.065010 -0.002036 0.522232 -0.379107 0.042010 23 O 6 Y -0.090348 0.004015 -0.481205 0.283665 0.059153 24 O 6 Z 0.668437 0.069131 -0.009127 -0.000768 -0.493404 25 O 7 S -0.001224 0.003242 0.010581 -0.002665 0.000550 26 O 7 X -0.014085 0.111499 -0.311577 -0.562882 -0.003377 27 O 7 Y -0.005006 -0.003938 0.327307 0.447128 0.000514 28 O 7 Z -0.065519 0.656975 0.061029 0.118713 -0.024831 29 O 8 S 0.002067 0.001685 -0.008402 0.006487 0.004856 30 O 8 X -0.014957 -0.044035 0.184092 -0.073793 0.006446 31 O 8 Y -0.018442 0.098560 0.264634 0.265398 0.005189 32 O 8 Z 0.069288 -0.703438 0.015317 0.049023 -0.012542 33 H 9 S 0.001309 -0.008178 -0.015760 0.028506 -0.002068 34 H 10 S -0.004979 -0.002256 0.013385 -0.033834 -0.010672 35 H 11 S -0.037662 -0.004439 0.073519 -0.049256 -0.100716 36 H 12 S 0.082638 0.010838 0.043317 -0.037770 0.194679 37 H 13 S -0.044623 0.001260 -0.006742 -0.012796 -0.086217 38 H 14 S 0.008398 -0.049071 -0.006025 0.037341 -0.007124 39 H 15 S -0.005160 0.058320 0.015072 0.047575 0.008711 40 H 16 S 0.001217 -0.017659 0.041777 0.055494 -0.004540 26 27 28 29 30 0.0352 0.0700 0.0852 0.1270 0.1331 A A A A A 1 C 1 S 0.019338 0.330737 0.226527 -0.218451 -0.331218 2 C 1 X -0.025254 -0.389437 -0.248901 -0.089910 -0.310335 3 C 1 Y 0.004282 0.052068 0.020775 -0.402180 -0.134750 4 C 1 Z -0.003548 -0.005621 -0.003731 -0.016404 0.087676 5 C 2 S 0.009575 -0.285553 0.446928 -0.054888 0.031525 6 C 2 X 0.136095 0.091158 -0.190491 0.062928 -0.078922 7 C 2 Y -0.055213 0.030386 -0.090532 -0.181564 0.148354 8 C 2 Z 0.770542 -0.048371 0.004482 -0.024320 0.027847 9 C 3 S 0.002747 0.223803 -0.362693 0.038131 -0.056413 10 C 3 X 0.006678 0.259845 -0.388323 0.068816 -0.066916 11 C 3 Y -0.005991 0.016201 -0.039919 -0.266740 0.425144 12 C 3 Z 0.065422 -0.037294 0.040716 -0.029460 0.017280 13 C 4 S -0.023981 -0.433937 -0.290890 0.055595 -0.103312 14 C 4 X -0.002473 -0.154160 -0.128161 0.084086 0.030477 15 C 4 Y -0.001830 -0.086902 -0.088284 -0.238188 -0.035756 16 C 4 Z -0.039570 -0.016419 -0.008544 -0.031071 -0.033345 17 O 5 S 0.017446 0.166805 0.091250 0.121788 0.018312 18 O 5 X -0.027332 -0.078200 0.025276 -0.128549 0.034794 19 O 5 Y -0.019369 -0.259814 -0.176135 -0.137906 -0.084800 20 O 5 Z 0.009483 -0.037553 -0.021876 -0.025418 0.000927 21 O 6 S 0.006354 0.070036 0.012497 -0.061078 0.023060 22 O 6 X -0.005769 0.072226 0.089260 -0.116636 -0.011688 23 O 6 Y 0.006052 0.125803 0.057938 -0.047367 0.043239 24 O 6 Z 0.026007 0.022322 0.006051 -0.014733 0.021556 25 O 7 S 0.003757 0.063797 -0.046928 0.052873 -0.025301 26 O 7 X -0.074977 -0.042560 0.138901 -0.081843 0.089022 27 O 7 Y 0.033669 -0.103303 0.118554 -0.049937 0.029082 28 O 7 Z -0.487563 0.035402 -0.001871 0.022533 -0.016097 29 O 8 S 0.010763 0.097933 -0.129156 -0.097223 0.064311 30 O 8 X -0.018800 0.057767 0.017807 -0.103733 0.032338 31 O 8 Y 0.018953 0.151284 -0.234308 -0.110255 0.109148 32 O 8 Z -0.268744 0.031285 -0.031894 -0.007974 0.009496 33 H 9 S -0.034872 -0.243532 -0.096829 -0.250975 0.023279 34 H 10 S -0.030862 -0.146846 0.152670 0.209066 -0.104888 35 H 11 S 0.001396 -0.078303 -0.049151 0.439785 0.343922 36 H 12 S -0.013826 -0.079805 -0.056421 0.180075 0.369191 37 H 13 S -0.002540 -0.120404 -0.099864 -0.218245 0.095784 38 H 14 S -0.106905 -0.069766 0.148389 0.204973 -0.284535 39 H 15 S 0.190022 -0.068358 0.095494 0.010915 -0.025694 40 H 16 S -0.085407 -0.051378 0.087694 -0.239870 0.374057 31 32 33 34 0.1353 0.1367 0.1410 0.1431 A A A A 1 C 1 S -0.289080 -0.029320 0.131734 0.001433 2 C 1 X -0.268990 -0.050097 0.088607 -0.018731 3 C 1 Y 0.409849 0.039857 -0.142036 -0.033277 4 C 1 Z 0.192006 0.033286 0.656158 -0.010113 5 C 2 S -0.011225 0.156152 -0.007884 0.031196 6 C 2 X 0.032157 0.012713 0.003407 -0.037243 7 C 2 Y -0.066003 -0.050590 0.001094 0.022331 8 C 2 Z -0.019234 0.011970 -0.001134 -0.184093 9 C 3 S -0.040510 0.482020 -0.003822 0.049119 10 C 3 X 0.081615 -0.459774 0.011544 0.028795 11 C 3 Y -0.300675 -0.018406 0.008588 -0.039657 12 C 3 Z -0.003851 -0.022801 0.005334 0.687035 13 C 4 S -0.109097 -0.028952 0.051944 -0.015253 14 C 4 X -0.038933 -0.014970 0.008578 -0.004819 15 C 4 Y 0.079805 0.004461 0.035859 0.006728 16 C 4 Z -0.033454 -0.008007 -0.180237 0.002048 17 O 5 S -0.007603 -0.003724 -0.013221 -0.010172 18 O 5 X -0.005336 0.018973 -0.002766 0.027171 19 O 5 Y 0.010601 -0.006686 0.029281 -0.003277 20 O 5 Z 0.012815 0.002856 0.053273 0.001224 21 O 6 S 0.027886 0.000494 -0.008608 0.004097 22 O 6 X 0.067090 0.017571 -0.013083 0.007205 23 O 6 Y 0.055112 0.005845 -0.038658 0.004070 24 O 6 Z 0.030620 0.005074 0.079812 0.000829 25 O 7 S 0.010341 -0.022265 -0.000007 -0.009628 26 O 7 X -0.038599 0.015225 -0.003956 0.023321 27 O 7 Y -0.017443 0.064196 -0.001188 0.011229 28 O 7 Z 0.009210 -0.008162 0.000535 0.084379 29 O 8 S -0.013176 -0.040543 -0.001871 0.002305 30 O 8 X 0.031194 0.002523 -0.009215 0.013758 31 O 8 Y -0.049778 -0.104077 0.002562 -0.014433 32 O 8 Z -0.004884 -0.016421 0.000968 0.048962 33 H 9 S 0.012120 0.019623 0.008698 0.036233 34 H 10 S -0.006953 0.032544 0.009332 -0.012678 35 H 11 S -0.086966 -0.007033 -0.375216 0.029641 36 H 12 S 0.362527 0.055085 0.428323 0.000171 37 H 13 S 0.498741 0.047803 -0.387945 -0.021956 38 H 14 S 0.247070 -0.360660 -0.003550 -0.365520 39 H 15 S 0.083206 -0.468550 0.009894 0.506431 40 H 16 S -0.206340 -0.382174 0.009152 -0.282873 ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.1094 4.1094 2 C 0.4107 3.5893 3 C -0.1090 4.1090 4 C 0.4108 3.5892 5 O -0.3188 6.3188 6 O -0.4563 6.4563 7 O -0.4559 6.4559 8 O -0.3366 6.3366 9 H 0.2741 0.7259 10 H 0.2737 0.7263 11 H 0.0691 0.9309 12 H 0.0699 0.9301 13 H 0.0709 0.9291 14 H 0.0680 0.9320 15 H 0.0688 0.9312 16 H 0.0700 0.9300 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.195385 -0.119849 0.574113 0.618178 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 87.27% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -65.1949112062 4.217511268E-03-4.087679569E-03 6.278254571E-05 2.517962583E-03 6.608481842E-03 2.721848511E-03-8.565620414E-03-3.554563697E-03-3.224887700E-03-5.051394499E-03 2.849369069E-04 1.091011308E-03 8.686247087E-04 1.830258366E-04-1.002815328E-03 3.918916425E-03 3.731704132E-03-6.152334668E-05 1.721996523E-03 5.133823207E-04 -4.065311818E-03-4.339815197E-04-3.774107203E-03-3.050086598E-03-2.474697506E-04 3.832298606E-03 6.415621554E-04 1.984693881E-03 1.227522708E-03 2.006113947E-03 1.383261037E-03-1.128356152E-04 1.568272710E-03-1.455035051E-03-5.549012293E-04 -2.096698395E-03-1.016642989E-03-1.614828891E-03 4.667071496E-04-1.225203417E-03 1.806664112E-03 3.078721971E-03 2.086027742E-03-2.050588896E-03 1.868573455E-03 -7.036465269E-04-2.438511364E-03-4.270567395E-06 1.953845337E-01-1.198491953E-01 5.741127679E-01 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.7 SECONDS, CPU UTILIZATION IS 87.35% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 7 06:44:09 2005 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1.280000 + 0.200000 = 1.480000 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Tue Jun 7 06:44:12 EDT 2005 Files used on the master node Knoppix were: -rw-r--r-- 1 knoppix knoppix 864 Jun 7 06:44 /home/knoppix/scr/dimer.F05 -rw-r--r-- 1 knoppix knoppix 0 Jun 7 06:44 /home/knoppix/scr/dimer.F08 -rw-r--r-- 1 knoppix knoppix 368400 Jun 7 06:44 /home/knoppix/scr/dimer.F10 -rw-r--r-- 1 knoppix knoppix 463135 Jun 7 06:44 /home/knoppix/scr/dimer.dat 0.0u 0.2s 0:05.03 5.9% 0+0k 0+0io 3361pf+0w