----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Mon Mar 1 11:24:09 CST 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 17345772 60417860 22% / cp eB_AM1_AM1_AM1__Hessian_3-21G.inp /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F05 unset echo setenv ERICFMT /Applications/gamess/ericfmt.dat setenv MCPPATH /Applications/gamess/mcpdata setenv EXTBAS /dev/null setenv NUCBAS /dev/null setenv MAKEFP /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_3-21G.efp setenv IRCDATA /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_3-21G.irc setenv INPUT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F05 setenv PUNCH /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_3-21G.dat setenv AOINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F08 setenv MOINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F09 setenv DICTNRY /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F10 setenv DRTFILE /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F11 setenv CIVECTR /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F12 setenv CASINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F13 setenv CIINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F14 setenv WORK15 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F15 setenv WORK16 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F16 setenv CSFSAVE /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F17 setenv FOCKDER /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F18 setenv WORK19 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F19 setenv DASORT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F20 setenv DFTINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F21 setenv DFTGRID /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F22 setenv JKFILE /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F23 setenv ORDINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F24 setenv EFPIND /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F25 setenv PCMDATA /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F26 setenv PCMINTS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F27 setenv SVPWRK1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F26 setenv SVPWRK2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F27 setenv MLTPL /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F28 setenv MLTPLT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F29 setenv DAFL30 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F30 setenv SOINTX /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F31 setenv SOINTY /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F32 setenv SOINTZ /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F33 setenv SORESC /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F34 setenv SIMEN /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_3-21G.simen setenv SIMCOR /Users/Shared/DATIRC/eB_AM1_AM1_AM1__Hessian_3-21G.simcor setenv GCILIST /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F37 setenv HESSIAN /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F38 setenv SOCCDAT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F40 setenv AABB41 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F41 setenv BBAA42 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F42 setenv BBBB43 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F43 setenv MCQD50 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F50 setenv MCQD51 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F51 setenv MCQD52 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F52 setenv MCQD53 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F53 setenv MCQD54 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F54 setenv MCQD55 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F55 setenv MCQD56 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F56 setenv MCQD57 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F57 setenv MCQD58 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F58 setenv MCQD59 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F59 setenv MCQD60 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F60 setenv MCQD61 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F61 setenv MCQD62 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F62 setenv MCQD63 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F63 setenv MCQD64 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F64 setenv NMRINT1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F61 setenv NMRINT2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F62 setenv NMRINT3 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F63 setenv NMRINT4 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F64 setenv NMRINT5 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F65 setenv NMRINT6 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F66 setenv DCPHFH2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F67 setenv DCPHF21 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F68 setenv ELNUINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F67 setenv NUNUINT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F68 setenv GVVPT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F69 setenv NUMOIN /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F69 setenv NUMOCAS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F70 setenv NUELMO /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F71 setenv NUELCAS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F72 setenv GMCREF /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F70 setenv GMCO2R /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F71 setenv GMCROC /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F72 setenv GMCOOC /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F73 setenv GMCCC0 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F74 setenv GMCHMA /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F75 setenv GMCEI1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F76 setenv GMCEI2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F77 setenv GMCEOB /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F78 setenv GMCEDT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F79 setenv GMCERF /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F80 setenv GMCHCR /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F81 setenv GMCGJK /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F82 setenv GMCGAI /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F83 setenv GMCGEO /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F84 setenv GMCTE1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F85 setenv GMCTE2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F86 setenv GMCHEF /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F87 setenv GMCMOL /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F88 setenv GMCMOS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F89 setenv GMCWGT /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F90 setenv GMCRM2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F91 setenv GMCRM1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F92 setenv GMCR00 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F93 setenv GMCRP1 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F94 setenv GMCRP2 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F95 setenv GMCVEF /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F96 setenv GMCDIN /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F97 setenv GMC2SZ /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F98 setenv GMCCCS /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x eB_AM1_AM1_AM1__Hessian_3-21G -ddi 1 1 localhost -scr /Users/Shared Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /Applications/gamess/gamess.Apr112008R1.x eB_AM1_AM1_AM1__Hessian_3-21G ****************************************************** * GAMESS VERSION = 11 APR 2008 (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) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, 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 UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER EXECUTION OF GAMESS BEGUN Mon Mar 1 11:24:09 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! File created by MacMolPlt 7.2.1 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MAXIT=30 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 $END INPUT CARD> $GUESS GUESS=MOREAD NORB=29 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $FORCE METHOD=SEMINUM VIBSIZ=0.010000 VIBANL=.TRUE. $END INPUT CARD> $DATA INPUT CARD>C8H10 INPUT CARD>C1 INPUT CARD>C 6.0 -1.92389 -0.68246 0.06382 INPUT CARD>C 6.0 -0.45457 -0.28228 0.03066 INPUT CARD>C 6.0 0.51008 -1.28475 -0.00551 INPUT CARD>C 6.0 1.85570 -0.98202 -0.02178 INPUT CARD>C 6.0 2.26985 0.34134 -0.01040 INPUT CARD>C 6.0 1.32336 1.34610 0.02288 INPUT CARD>C 6.0 -0.02838 1.03605 0.04051 INPUT CARD>H 1.0 -0.74369 1.83246 0.06048 INPUT CARD>H 1.0 1.63175 2.37456 0.01937 INPUT CARD>H 1.0 3.31341 0.58161 -0.05252 INPUT CARD>H 1.0 2.58167 -1.77111 -0.06461 INPUT CARD>H 1.0 0.19864 -2.31244 -0.02188 INPUT CARD>C 6.0 -2.92861 0.47143 -0.08388 INPUT CARD>H 1.0 -2.76744 1.00424 -1.01461 INPUT CARD>H 1.0 -3.93987 0.07962 -0.09703 INPUT CARD>H 1.0 -2.84865 1.17596 0.73709 INPUT CARD>H 1.0 -2.11220 -1.18852 1.00869 INPUT CARD>H 1.0 -2.10162 -1.40967 -0.72299 INPUT CARD> $END INPUT CARD> $VEC INPUT CARD> 1 1-9.36799962E-03-2.58200010E-03-2.76000006E-04-6.47999987E-04 1.67000006E-04 INPUT CARD> 1 2 1.29709998E-02 8.20100028E-03 5.71099995E-03-1.12200005E-03 9.87296999E-01 INPUT CARD> 1 3 1.00748003E-01 4.99000016E-04 9.50000031E-05 1.40000002E-05-9.87420008E-02 INPUT CARD> 1 4-1.19979996E-02-4.26700013E-03 2.73000012E-04-1.29690003E-02-5.23999985E-03 INPUT CARD> 1 5 8.77999992E-04-1.26900000E-03-3.89999987E-05 3.31690013E-02-7.43399980E-03 INPUT CARD> 1 6 1.77549999E-02 4.53999994E-04-3.81599995E-03-1.49000000E-04 7.14000023E-04 INPUT CARD> 1 7 1.20999997E-04-9.99999975E-06-9.43600014E-03 3.77999991E-03-6.93600019E-03 INPUT CARD> 1 8-1.93000000E-04-5.16900001E-03-1.35100004E-03 2.20999995E-04 4.80000017E-05 INPUT CARD> 1 9-1.20000004E-05 1.20879998E-02-6.72700023E-03-1.12300005E-03 1.67000006E-04 INPUT CARD> 1 10-4.11299989E-03-2.37999993E-04 7.14000023E-04 1.78999995E-04-1.10000001E-05 INPUT CARD> 1 11-8.76399968E-03-7.57000002E-04 8.36000033E-03 1.27000007E-04-1.19920000E-02 INPUT CARD> 1 12-5.20499982E-03 3.22000007E-04 1.69700000E-03 1.99999995E-05 3.37130018E-02 INPUT CARD> 1 13-2.16000000E-04-2.13249996E-02-2.97999999E-04-5.79999993E-04 3.59499990E-03 INPUT CARD> 1 14-5.46999974E-04-1.35300006E-03 1.30000000E-04 1.65999995E-03-4.97000001E-04 INPUT CARD> 1 15-1.24000001E-03-3.65999993E-04 2.50199996E-03-1.29499997E-03 3.19999999E-05 INPUT CARD> 1 16-4.36000002E-04 2.80000007E-04 3.00000011E-06-2.61499989E-03-1.49599998E-03 INPUT CARD> 1 17-1.99999995E-05 5.09999991E-05 1.53999994E-04 2.14999993E-04-6.29999995E-05 INPUT CARD> 1 18 3.35999997E-04 3.49000009E-04-3.87999986E-04-1.09699997E-03 3.14099994E-03 INPUT CARD> 1 19-9.16999998E-04 1.89099996E-03 INPUT CARD> 2 1 3.31179984E-02 4.00599977E-03 4.07000014E-04-1.80000003E-04-1.99999999E-06 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- C8H10 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 -3.6356249305 -1.2896623976 .1206023125 C 6.0 -.8590127422 -.5334318518 .0579389988 C 6.0 .9639114318 -2.4278254627 -.0104123902 C 6.0 3.5067645154 -1.8557487145 -.0411582320 C 6.0 4.2893945332 .6450390686 -.0196531503 C 6.0 2.5007877831 2.5437601521 .0432369306 C 6.0 -.0536304235 1.9578506096 .0765527998 H 1.0 -1.4053703198 3.4628472835 .1142906277 H 1.0 3.0835603805 4.4872677414 .0366039924 H 1.0 6.2614369850 1.0990835317 -.0992484089 H 1.0 4.8786488907 -3.3469125941 -.1220951961 H 1.0 .3753751702 -4.3698779630 -.0413472046 C 6.0 -5.5342704249 .8908735224 -.1585102159 H 1.0 -5.2297032875 1.8977384259 -1.9173348844 H 1.0 -7.4452747272 .1504599831 -.1833601126 H 1.0 -5.3831679349 2.2222421725 1.3928981283 H 1.0 -3.9914792313 -2.2459771309 1.9061477066 H 1.0 -3.9714859303 -2.6638900331 -1.3662529919 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C .0000000 1.5232022 * 2.5083401 * 3.7924087 4.3175375 2 C 1.5232022 * .0000000 1.3916911 * 2.4144841 * 2.7951837 * 3 C 2.5083401 * 1.3916911 * .0000000 1.3793489 * 2.3960349 * 4 C 3.7924087 2.4144841 * 1.3793489 * .0000000 1.3866980 * 5 C 4.3175375 2.7951837 * 2.3960349 * 1.3866980 * .0000000 6 C 3.8290161 2.4109577 * 2.7538341 * 2.3886237 * 1.3807583 * 7 C 2.5586673 * 1.3855428 * 2.3828910 * 2.7615655 * 2.4014735 * 8 H 2.7780759 * 2.1346205 * 3.3605494 3.8320873 3.3630174 9 H 4.6893414 3.3781145 3.8274420 3.3642943 2.1312066 * 10 H 5.3889442 3.8666391 3.3681106 2.1379434 * 1.0716908 * 11 H 4.6369951 3.3829639 2.1287377 * 1.0730936 * 2.1360280 * 12 H 2.6775573 * 2.1333057 * 1.0739691 * 2.1250565 * 3.3663914 13 C 1.5371206 * 2.5888361 * 3.8619812 5.0005995 5.2006066 14 H 2.1724513 * 2.8455387 * 4.1230929 5.1287780 5.1790119 15 H 2.1612066 * 3.5063646 4.6553127 5.8924845 6.2158366 16 H 2.1822462 * 2.8908695 * 4.2293753 5.2310296 5.2396922 17 H 1.0882723 * 2.1273342 * 2.8132213 * 4.1047218 4.7519868 18 H 1.0860443 * 2.1334878 * 2.7113391 * 4.0416533 4.7627272 6 C 7 C 8 H 9 H 10 H 1 C 3.8290161 2.5586673 * 2.7780759 * 4.6893414 5.3889442 2 C 2.4109577 * 1.3855428 * 2.1346205 * 3.3781145 3.8666391 3 C 2.7538341 * 2.3828910 * 3.3605494 3.8274420 3.3681106 4 C 2.3886237 * 2.7615655 * 3.8320873 3.3642943 2.1379434 * 5 C 1.3807583 * 2.4014735 * 3.3630174 2.1312066 * 1.0716908 * 6 C .0000000 1.3869545 * 2.1238304 * 1.0737070 * 2.1331735 * 7 C 1.3869545 * .0000000 1.0706709 * 2.1326246 * 3.3738303 8 H 2.1238304 * 1.0706709 * .0000000 2.4368581 * 4.2470525 9 H 1.0737070 * 2.1326246 * 2.4368581 * .0000000 2.4592312 * 10 H 2.1331735 * 3.3738303 4.2470525 2.4592312 * .0000000 11 H 3.3627365 3.8345219 4.9050365 4.2539370 2.4639158 * 12 H 3.8277818 3.3567567 4.2514662 4.9013748 4.2518533 13 C 4.3423144 2.9572965 * 2.5782005 * 4.9426155 6.2430711 14 H 4.2341349 2.9354284 * 2.4366639 * 4.7222626 6.1709780 15 H 5.4147890 4.0290730 3.6486743 6.0268771 7.2707665 16 H 4.2361198 2.9083881 * 2.3064366 * 4.6931597 6.2408108 17 H 4.3816883 3.1981854 3.4493828 5.2622671 5.8048920 18 H 4.4588203 3.2958766 3.6012784 5.3674525 5.8083798 11 H 12 H 13 C 14 H 15 H 1 C 4.6369951 2.6775573 * 1.5371206 * 2.1724513 * 2.1612066 * 2 C 3.3829639 2.1333057 * 2.5888361 * 2.8455387 * 3.5063646 3 C 2.1287377 * 1.0739691 * 3.8619812 4.1230929 4.6553127 4 C 1.0730936 * 2.1250565 * 5.0005995 5.1287780 5.8924845 5 C 2.1360280 * 3.3663914 5.2006066 5.1790119 6.2158366 6 C 3.3627365 3.8277818 4.3423144 4.2341349 5.4147890 7 C 3.8345219 3.3567567 2.9572965 * 2.9354284 * 4.0290730 8 H 4.9050365 4.2514662 2.5782005 * 2.4366639 * 3.6486743 9 H 4.2539370 4.9013748 4.9426155 4.7222626 6.0268771 10 H 2.4639158 * 4.2518533 6.2430711 6.1709780 7.2707665 11 H .0000000 2.4441146 * 5.9491632 6.1006594 6.7791398 12 H 2.4441146 * .0000000 4.1872985 4.5588935 4.7806761 13 C 5.9491632 4.1872985 .0000000 1.0844909 * 1.0845897 * 14 H 6.1006594 4.5588935 1.0844909 * .0000000 1.7525602 * 15 H 6.7791398 4.7806761 1.0845897 * 1.7525602 * .0000000 16 H 6.2302745 4.6937135 1.0847801 * 1.7619693 * 1.7574068 * 17 H 4.8501340 2.7686192 * 2.1484107 * 3.0547142 2.4841847 * 18 H 4.7431328 2.5686076 * 2.1519552 * 2.5209760 * 2.4472380 * 16 H 17 H 18 H 1 C 2.1822462 * 1.0882723 * 1.0860443 * 2 C 2.8908695 * 2.1273342 * 2.1334878 * 3 C 4.2293753 2.8132213 * 2.7113391 * 4 C 5.2310296 4.1047218 4.0416533 5 C 5.2396922 4.7519868 4.7627272 6 C 4.2361198 4.3816883 4.4588203 7 C 2.9083881 * 3.1981854 3.2958766 8 H 2.3064366 * 3.4493828 3.6012784 9 H 4.6931597 5.2622671 5.3674525 10 H 6.2408108 5.8048920 5.8083798 11 H 6.2302745 4.8501340 4.7431328 12 H 4.6937135 2.7686192 * 2.5686076 * 13 C 1.0847801 * 2.1484107 * 2.1519552 * 14 H 1.7619693 * 3.0547142 2.5209760 * 15 H 1.7574068 * 2.4841847 * 2.4472380 * 16 H .0000000 2.4913632 * 3.0619226 17 H 2.4913632 * .0000000 1.7457763 * 18 H 3.0619226 1.7457763 * .0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) C 1 S 1 172.2560000 .061766907377 1 S 2 25.9109000 .358794042852 1 S 3 5.5333500 .700713083689 2 L 4 3.6649800 -.395895162119 .236459946619 2 L 5 .7705450 1.215834355681 .860618805716 3 L 6 .1958570 1.000000000000 1.000000000000 C 4 S 7 172.2560000 .061766907377 4 S 8 25.9109000 .358794042852 4 S 9 5.5333500 .700713083689 5 L 10 3.6649800 -.395895162119 .236459946619 5 L 11 .7705450 1.215834355681 .860618805716 6 L 12 .1958570 1.000000000000 1.000000000000 C 7 S 13 172.2560000 .061766907377 7 S 14 25.9109000 .358794042852 7 S 15 5.5333500 .700713083689 8 L 16 3.6649800 -.395895162119 .236459946619 8 L 17 .7705450 1.215834355681 .860618805716 9 L 18 .1958570 1.000000000000 1.000000000000 C 10 S 19 172.2560000 .061766907377 10 S 20 25.9109000 .358794042852 10 S 21 5.5333500 .700713083689 11 L 22 3.6649800 -.395895162119 .236459946619 11 L 23 .7705450 1.215834355681 .860618805716 12 L 24 .1958570 1.000000000000 1.000000000000 C 13 S 25 172.2560000 .061766907377 13 S 26 25.9109000 .358794042852 13 S 27 5.5333500 .700713083689 14 L 28 3.6649800 -.395895162119 .236459946619 14 L 29 .7705450 1.215834355681 .860618805716 15 L 30 .1958570 1.000000000000 1.000000000000 C 16 S 31 172.2560000 .061766907377 16 S 32 25.9109000 .358794042852 16 S 33 5.5333500 .700713083689 17 L 34 3.6649800 -.395895162119 .236459946619 17 L 35 .7705450 1.215834355681 .860618805716 18 L 36 .1958570 1.000000000000 1.000000000000 C 19 S 37 172.2560000 .061766907377 19 S 38 25.9109000 .358794042852 19 S 39 5.5333500 .700713083689 20 L 40 3.6649800 -.395895162119 .236459946619 20 L 41 .7705450 1.215834355681 .860618805716 21 L 42 .1958570 1.000000000000 1.000000000000 H 22 S 43 5.4471780 .156284978695 22 S 44 .8245472 .904690876670 23 S 45 .1831916 1.000000000000 H 24 S 46 5.4471780 .156284978695 24 S 47 .8245472 .904690876670 25 S 48 .1831916 1.000000000000 H 26 S 49 5.4471780 .156284978695 26 S 50 .8245472 .904690876670 27 S 51 .1831916 1.000000000000 H 28 S 52 5.4471780 .156284978695 28 S 53 .8245472 .904690876670 29 S 54 .1831916 1.000000000000 H 30 S 55 5.4471780 .156284978695 30 S 56 .8245472 .904690876670 31 S 57 .1831916 1.000000000000 C 32 S 58 172.2560000 .061766907377 32 S 59 25.9109000 .358794042852 32 S 60 5.5333500 .700713083689 33 L 61 3.6649800 -.395895162119 .236459946619 33 L 62 .7705450 1.215834355681 .860618805716 34 L 63 .1958570 1.000000000000 1.000000000000 H 35 S 64 5.4471780 .156284978695 35 S 65 .8245472 .904690876670 36 S 66 .1831916 1.000000000000 H 37 S 67 5.4471780 .156284978695 37 S 68 .8245472 .904690876670 38 S 69 .1831916 1.000000000000 H 39 S 70 5.4471780 .156284978695 39 S 71 .8245472 .904690876670 40 S 72 .1831916 1.000000000000 H 41 S 73 5.4471780 .156284978695 41 S 74 .8245472 .904690876670 42 S 75 .1831916 1.000000000000 H 43 S 76 5.4471780 .156284978695 43 S 77 .8245472 .904690876670 44 S 78 .1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 44 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 92 NUMBER OF ELECTRONS = 58 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 29 NUMBER OF OCCUPIED ORBITALS (BETA ) = 29 TOTAL NUMBER OF ATOMS = 18 THE NUCLEAR REPULSION ENERGY IS 341.3667326317 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 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 SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 92 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T 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 = 92 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .11 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=SEMINUM NVIB = 1 VIBSIZ= .01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 * * * EFFICIENCY NOTE * * * THIS CALCULATION CAN BE RUN WITH DIFFERENTIATION METHOD=ANALYTIC THIS MIGHT BE MORE ACCURATE AND/OR FASTER THAN YOUR CHOICE, BUT THE REQUESTED CALCULATION METHOD=SEMINUM IS PROCEEDING. 1 ATOM 0 ------------------- COORD 0 NUCLEAR COORDINATES ------------------- VIB 0 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 29 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 MOREAD ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 29 ORBITALS ARE OCCUPIED ( 8 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 35=A 36=A 37=A 38=A 39=A 40=A 41=A 42=A 43=A 44=A 45=A 46=A 47=A 48=A 49=A 50=A 51=A 52=A 53=A 54=A 55=A 56=A 57=A 58=A 59=A 60=A 61=A 62=A 63=A 64=A 65=A 66=A 67=A 68=A 69=A 70=A 71=A 72=A 73=A 74=A 75=A 76=A 77=A 78=A 79=A 80=A 81=A 82=A 83=A 84=A 85=A 86=A 87=A 88=A 89=A 90=A 91=A 92=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .07 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .11 TOTAL CPU TIME = .4 ( .0 MIN) TOTAL WALL CLOCK TIME= .0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 341.3667326317 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 1827 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF ITERS= 114180 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 4148 INTEGRALS, T= .01 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570328292 -307.0570328292 .000002981 .000000000 6812115 185302 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570328320 -.0000000028 .000002036 .000001142 4911047 330839 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 5.4 SECONDS ( 2.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570328320 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.1828 -11.1721 -11.1719 -11.1708 -11.1688 A A A A A 1 C 1 S -.009366 -.033107 -.049177 .985022 .008560 2 C 1 S -.002582 -.004006 -.005655 .105198 .000584 3 C 1 X -.000276 -.000407 -.000259 -.000213 .000122 4 C 1 Y -.000648 .000179 -.000171 .000120 .000006 5 C 1 Z .000167 .000002 -.000013 .000015 .000001 6 C 1 S .012971 .002302 .001863 -.101213 .002503 7 C 1 X .008201 .001901 -.000474 -.004969 .001347 8 C 1 Y .005711 -.001968 .000276 -.008507 .000455 9 C 1 Z -.001122 .000017 .000209 .000635 -.000064 10 C 2 S .987298 .002309 .003125 .008138 .003534 11 C 2 S .100748 .001015 .001213 -.000837 .000100 12 C 2 X .000499 -.000555 -.000443 .001111 -.000369 13 C 2 Y .000095 .000411 -.000513 -.000276 -.000138 14 C 2 Z .000014 .000015 -.000009 .000019 .000011 15 C 2 S -.098741 -.017738 -.022035 .015212 .005301 16 C 2 X -.011997 -.008945 -.012125 -.028380 .005846 17 C 2 Y -.004267 .000596 -.004624 .001477 .002029 18 C 2 Z .000273 .000167 .000157 .000323 -.000097 19 C 3 S -.012967 -.043993 -.026264 -.037246 -.088614 20 C 3 S -.005240 -.008928 -.004243 -.004853 -.009051 21 C 3 X .000878 -.001522 -.000338 .000468 -.001082 22 C 3 Y -.001269 -.000828 -.000502 -.000051 -.000505 23 C 3 Z -.000039 .000009 -.000005 -.000030 .000015 24 C 3 S .033168 .044721 .021745 .013347 -.002757 25 C 3 X -.007434 .015843 .006314 -.001943 -.000417 26 C 3 Y .017755 .018644 .012231 .008300 -.005564 27 C 3 Z .000454 .000082 .000151 .000347 -.000123 28 C 4 S -.003816 .976027 .121261 .035560 .054678 29 C 4 S -.000149 .099251 .013025 .003333 .001607 30 C 4 X .000714 -.001004 -.000336 .000337 -.000161 31 C 4 Y .000121 .001228 -.000782 .000025 -.001534 32 C 4 Z -.000010 .000012 -.000004 .000005 -.000034 33 C 4 S -.009436 -.096781 -.031812 -.006559 .028484 34 C 4 X .003780 .018757 .011059 -.000054 -.003559 35 C 4 Y -.006936 -.020292 -.010823 -.003040 .020391 36 C 4 Z -.000193 -.000561 -.000402 -.000133 .000427 37 C 5 S -.005168 -.052155 -.070042 -.018964 .977812 38 C 5 S -.001350 -.009085 -.012127 -.002498 .098382 39 C 5 X .000221 .000811 .001620 .000293 -.001261 40 C 5 Y .000048 .001271 -.000529 .000077 -.000318 41 C 5 Z -.000012 -.000016 -.000064 -.000016 -.000006 42 C 5 S .012087 .039114 .051428 .005860 -.088142 43 C 5 X -.006727 -.017846 -.028916 -.002682 .022034 44 C 5 Y -.001123 -.015921 .002629 -.002126 .004952 45 C 5 Z .000167 .000204 .000734 .000119 -.000317 46 C 6 S -.004112 -.128186 .974448 .040782 .057048 47 C 6 S -.000238 -.012423 .099258 .003963 .001659 48 C 6 X .000714 -.000552 -.000496 .000277 -.000826 49 C 6 Y .000179 .000915 -.001335 .000236 .001384 50 C 6 Z -.000011 .000028 -.000024 .000022 .000025 51 C 6 S -.008764 -.005463 -.101901 -.009525 .029491 52 C 6 X -.000757 .002685 .008837 .002746 .005466 53 C 6 Y .008360 .007109 .029209 .001013 -.020376 54 C 6 Z .000127 .000014 .000306 -.000188 -.000362 55 C 7 S -.011991 -.010526 -.053794 -.036501 -.065103 56 C 7 S -.005205 -.001420 -.010127 -.004519 -.006590 57 C 7 X .000322 -.000030 -.001725 .000160 -.001145 58 C 7 Y .001697 .000272 .000170 .000319 -.000045 59 C 7 Z .000020 .000002 .000021 -.000082 .000026 60 C 7 S .033713 .008566 .048775 .007373 -.005297 61 C 7 X -.000216 .004174 .024390 .008848 -.003013 62 C 7 Y -.021325 -.005233 -.011913 -.001850 .005445 63 C 7 Z -.000298 -.000112 -.000526 .000148 .000093 64 H 8 S -.000580 .000330 .000325 .000899 -.000329 65 H 8 S .003595 .001872 .004845 .000815 -.001264 66 H 9 S -.000547 -.000125 -.002531 .000054 -.000138 67 H 9 S -.001353 -.002382 .004533 .000839 .005076 68 H 10 S .000130 .000233 .000329 .000050 -.002443 69 H 10 S .001660 .004450 .005863 .000669 .006212 70 H 11 S -.000497 -.002452 -.000765 -.000156 -.000133 71 H 11 S -.001240 .004927 -.001249 .000461 .004946 72 H 12 S -.000366 .000141 .000465 .000273 -.000254 73 H 12 S .002502 .004350 .003139 .001359 -.001499 74 C 13 S -.001295 -.000122 -.002998 -.007864 .000030 75 C 13 S .000032 -.000053 -.000608 -.003311 .000027 76 C 13 X -.000436 .000130 -.000390 .000421 .000009 77 C 13 Y .000280 .000011 -.000068 -.000462 .000044 78 C 13 Z .000003 -.000021 -.000017 .000064 -.000002 79 C 13 S -.002615 .001021 -.000125 .023616 -.000130 80 C 13 X -.001496 -.000371 .001088 .009760 -.000252 81 C 13 Y -.000021 -.000765 .000871 -.009145 -.000092 82 C 13 Z .000051 .000249 -.000060 .001173 .000006 83 H 14 S .000154 .000063 -.000114 -.001590 .000051 84 H 14 S .000215 .000138 -.000297 .000562 -.000002 85 H 15 S -.000063 -.000142 .000109 -.001034 -.000032 86 H 15 S .000336 -.000351 .000787 .000055 -.000019 87 H 16 S .000349 .000037 -.000137 -.001620 .000056 88 H 16 S -.000388 -.000047 -.000228 .000769 -.000017 89 H 17 S -.001097 -.000244 -.000084 .001314 -.000095 90 H 17 S .003141 -.000707 -.000768 .014647 .000090 91 H 18 S -.000917 -.000343 -.000041 .001197 -.000090 92 H 18 S .001891 -.000663 -.000526 .014511 .000054 6 7 8 9 10 -11.1681 -11.1678 -11.1574 -1.1588 -1.0638 A A A A A 1 C 1 S .020612 .044351 .007129 -.044754 -.134746 2 C 1 S .001638 .003431 -.001340 .044688 .125985 3 C 1 X -.000031 -.000122 .000114 .024131 .009508 4 C 1 Y .000175 -.000184 -.000039 .009479 .025915 5 C 1 Z .000007 -.000006 .000042 -.000973 -.002939 6 C 1 S .002123 .007580 .019754 .095458 .363321 7 C 1 X .001090 .007428 -.008086 -.007607 .010680 8 C 1 Y .002548 -.000011 .009873 -.001256 .005623 9 C 1 Z .000075 -.000155 -.001547 .001091 .001562 10 C 2 S .007925 .016002 .001646 -.108847 -.088848 11 C 2 S -.001647 -.003772 .000354 .120408 .095784 12 C 2 X -.001333 -.001933 .000691 .047066 -.052876 13 C 2 Y .001576 -.001483 -.000331 .011133 -.006880 14 C 2 Z .000052 .000028 .000015 -.000749 .000815 15 C 2 S .021615 .046555 -.006447 .202942 .189664 16 C 2 X .017881 .031066 -.000924 -.002101 .013674 17 C 2 Y -.014824 .017896 .000215 -.009881 -.015429 18 C 2 Z -.000604 -.000424 .000222 .000114 -.000281 19 C 3 S .917455 .347989 .004763 -.097812 -.009243 20 C 3 S .092804 .034960 -.000093 .109666 .011050 21 C 3 X .000148 .000499 .000331 .009732 -.067991 22 C 3 Y .001377 -.000432 -.000134 .056194 .008544 23 C 3 Z .000032 -.000001 -.000060 .000893 .001533 24 C 3 S -.086038 -.045228 .001124 .183193 .013207 25 C 3 X -.003680 -.007830 -.004127 .013470 .010986 26 C 3 Y -.021239 -.017379 .001890 .015655 -.007995 27 C 3 Z -.000369 -.000224 .000222 .000016 -.000798 28 C 4 S .041064 .039231 .001036 -.090788 .067585 29 C 4 S -.000028 .000943 -.000130 .102868 -.072364 30 C 4 X .001408 .000770 .000074 -.040848 -.010139 31 C 4 Y -.000223 -.000473 .000112 .039693 -.044914 32 C 4 Z -.000039 -.000032 .000013 .000961 -.000143 33 C 4 S .030100 .026720 .002942 .156003 -.156890 34 C 4 X -.018653 -.013880 -.001423 -.000917 .014766 35 C 4 Y .007695 .010319 -.001011 .006928 -.004832 36 C 4 Z .000508 .000470 -.000054 -.000175 .000165 37 C 5 S .056648 .086429 .000215 -.088729 .094199 38 C 5 S .005665 .008687 .000004 .099342 -.102358 39 C 5 X .000110 .000924 -.000027 -.055048 .034621 40 C 5 Y .001169 -.000330 -.000116 -.012218 .008894 41 C 5 Z .000021 -.000011 .000003 .000537 -.000062 42 C 5 S -.012634 -.024817 .000494 .167330 -.200001 43 C 5 X .006242 .013041 .001162 -.015888 .006363 44 C 5 Y .000305 .003480 .000720 -.002610 .004059 45 C 5 Z -.000159 -.000290 -.000045 -.000024 .000250 46 C 6 S .004832 .062260 .003414 -.090271 .063625 47 C 6 S .000869 .001219 -.000258 .102479 -.067860 48 C 6 X -.000394 .001100 .000126 -.017921 -.032606 49 C 6 Y .000131 .001084 .000057 -.053656 .035614 50 C 6 Z .000011 -.000012 -.000023 -.000778 .001393 51 C 6 S -.000196 .039706 .004897 .154889 -.145750 52 C 6 X .003580 -.015391 -.003681 .000681 .005173 53 C 6 Y -.002085 -.021397 -.001087 -.004064 .015993 54 C 6 Z -.000091 .000014 .000175 -.000283 .000419 55 C 7 S -.357128 .915790 .002033 -.097271 -.016937 56 C 7 S -.036353 .092641 .000199 .108235 .017582 57 C 7 X -.000360 .000831 .000716 .032076 -.057266 58 C 7 Y .001234 -.000389 .000146 -.047191 -.036797 59 C 7 Z .000025 -.000017 .000063 -.001170 .000502 60 C 7 S .023836 -.096741 -.002414 .192750 .050726 61 C 7 X -.001522 -.018842 -.005159 .014861 -.005898 62 C 7 Y -.002028 .022307 -.002382 -.014290 -.003996 63 C 7 Z .000001 .000606 -.000213 -.000526 -.000240 64 H 8 S .000440 -.002696 -.000380 .035016 .015089 65 H 8 S -.004037 .004840 .000062 -.001658 .006479 66 H 9 S .000164 .000064 -.000099 .030668 -.028048 67 H 9 S .000572 .006941 .000604 -.007161 -.005951 68 H 10 S -.000416 -.000895 -.000223 .030346 -.041773 69 H 10 S -.000205 -.000967 -.000405 -.003679 -.003023 70 H 11 S -.000055 .000133 -.000179 .031039 -.029613 71 H 11 S .004969 .004857 -.000051 -.006476 -.004544 72 H 12 S -.002117 -.001476 -.000295 .035097 .010539 73 H 12 S .005893 .000092 .000810 -.001140 .003841 74 C 13 S -.004070 -.004258 .987488 -.019239 -.097728 75 C 13 S -.000855 -.000788 .102014 .020536 .096511 76 C 13 X -.000342 -.000179 .000206 .011356 .030024 77 C 13 Y .000015 .000146 .000081 -.007256 -.028907 78 C 13 Z .000002 -.000073 -.000013 .001054 .003589 79 C 13 S .000347 .002263 -.082225 .037535 .238764 80 C 13 X .001472 .000358 -.004129 -.000909 .000858 81 C 13 Y .000710 -.001583 .003560 .003470 -.000034 82 C 13 Z -.000222 .000575 -.000257 -.000949 -.000498 83 H 14 S -.000165 -.000067 .000359 .009306 .047925 84 H 14 S -.000389 .000307 .014493 -.000909 -.001712 85 H 15 S .000127 -.000287 .000154 .007457 .045504 86 H 15 S .000914 .000205 .013942 -.002840 -.001394 87 H 16 S -.000202 .000026 .000321 .009053 .047676 88 H 16 S -.000005 -.000549 .014276 .000503 -.000787 89 H 17 S -.000193 -.000384 -.001157 .019472 .063900 90 H 17 S .000628 .000744 .001206 -.007465 -.007455 91 H 18 S -.000101 -.000424 -.001145 .019537 .064100 92 H 18 S .000672 .000725 .000781 -.005774 -.004542 11 12 13 14 15 -1.0130 -.9853 -.8726 -.8228 -.7885 A A A A A 1 C 1 S -.001854 -.068955 .105740 .009536 -.079521 2 C 1 S .001535 .064099 -.092054 -.008051 .069673 3 C 1 X .012207 -.072310 -.072932 -.028030 -.039386 4 C 1 Y -.016016 .023075 .072989 -.027727 -.061384 5 C 1 Z .000065 -.003425 -.008350 -.003739 .008691 6 C 1 S .008082 .201207 -.381976 -.035710 .300392 7 C 1 X .001534 -.006005 -.023851 -.008192 -.023674 8 C 1 Y -.003418 .007570 .019862 -.019600 -.024599 9 C 1 Z -.000033 -.000245 -.003128 -.001998 .004428 10 C 2 S -.010708 .090327 .038900 .034023 .085592 11 C 2 S .011344 -.095434 -.040311 -.035228 -.088719 12 C 2 X .025473 -.075983 .090265 .055312 -.093055 13 C 2 Y -.102080 -.019747 .079435 -.168591 .012036 14 C 2 Z -.001937 .000592 -.002888 -.004395 .003849 15 C 2 S .023003 -.217850 -.103219 -.106782 -.285997 16 C 2 X .002202 .007629 .013612 .018372 -.043903 17 C 2 Y -.017729 -.006480 .043590 -.068743 -.009242 18 C 2 Z -.000247 -.000634 -.001426 -.001952 .001922 19 C 3 S -.124284 .055938 -.033130 -.103394 .001721 20 C 3 S .132970 -.058016 .034665 .106718 -.002499 21 C 3 X .049197 .058593 .091672 -.052746 .140015 22 C 3 Y .009584 -.034920 -.004942 -.039376 -.101034 23 C 3 Z -.000657 -.001782 -.002309 .000164 -.003916 24 C 3 S .288502 -.152164 .094508 .325988 -.002347 25 C 3 X .007827 .007064 .023839 -.016585 .049341 26 C 3 Y .009202 -.025014 .003379 -.007232 -.048839 27 C 3 Z .000182 -.000903 -.000308 .000077 -.001579 28 C 4 S -.111697 -.056087 -.042242 .070956 -.075251 29 C 4 S .119981 .060022 .043583 -.073593 .076894 30 C 4 X -.060190 .053037 -.057708 -.123280 -.013273 31 C 4 Y -.024334 .055956 -.058702 -.066748 -.115977 32 C 4 Z .000078 -.000561 -.000242 .001932 -.002429 33 C 4 S .260913 .140516 .132727 -.224438 .253922 34 C 4 X -.011114 .005342 -.028324 -.040189 -.003629 35 C 4 Y .003206 .013178 -.010843 -.028164 -.046772 36 C 4 Z -.000350 -.000007 -.000196 .000883 -.001471 37 C 5 S .012482 -.105878 .071416 .034431 .073760 38 C 5 S -.013453 .113078 -.074100 -.035415 -.076441 39 C 5 X .025350 -.009559 -.012886 -.054703 -.016436 40 C 5 Y -.097934 -.015570 -.048297 .163566 -.049391 41 C 5 Z -.001894 -.000753 .000228 .003923 .000480 42 C 5 S -.028444 .255639 -.214617 -.110528 -.244212 43 C 5 X .002945 -.006870 .004757 -.014461 .004635 44 C 5 Y -.008594 -.001927 -.015004 .058726 -.014503 45 C 5 Z -.000095 -.000533 .000455 .001555 .000621 46 C 6 S .122811 -.026548 .016582 -.103683 -.040011 47 C 6 S -.131888 .028773 -.017762 .107128 .040538 48 C 6 X .048521 .084540 -.103516 .046789 -.126006 49 C 6 Y .011360 -.026821 .022587 .038856 .090409 50 C 6 Z -.000184 -.002202 .002279 -.001089 .003450 51 C 6 S -.286902 .068427 -.045587 .334283 .136847 52 C 6 X .006615 .010558 -.028027 .011681 -.052740 53 C 6 Y .010192 -.002550 -.000324 .003475 .042141 54 C 6 Z .000495 -.000339 .000258 -.000948 .001288 55 C 7 S .112786 .077407 -.065944 .068640 -.046190 56 C 7 S -.120805 -.082327 .069152 -.070973 .045800 57 C 7 X -.055745 .015655 .006182 .125253 .055074 58 C 7 Y -.022977 .050917 .018828 .068936 .150009 59 C 7 Z .000713 .000132 -.000710 -.001592 .001741 60 C 7 S -.259931 -.189864 .187101 -.217949 .162617 61 C 7 X -.010782 -.015819 .013716 .035909 .009729 62 C 7 Y -.000150 .014805 .006870 .026353 .056115 63 C 7 Z .000109 .000349 -.000161 -.000336 .001057 64 H 8 S -.061750 -.035865 .056141 -.067419 .071082 65 H 8 S -.011283 -.007125 .025327 -.030476 .034798 66 H 9 S -.065544 .016226 -.015352 .102649 .057054 67 H 9 S -.013315 .002562 -.004233 .049774 .028359 68 H 10 S -.006570 .061649 -.061523 -.034205 -.072044 69 H 10 S -.001210 .014862 -.026473 -.016995 -.037619 70 H 11 S .059539 .033502 .031778 -.070248 .098151 71 H 11 S .011802 .008492 .015547 -.033580 .049908 72 H 12 S .066795 -.028165 .011908 .103799 .028461 73 H 12 S .014032 -.010513 .000316 .049286 .018535 74 C 13 S .015456 -.125305 -.119281 -.030220 .050409 75 C 13 S -.014237 .119438 .107244 .027178 -.043977 76 C 13 X -.003172 .005896 -.046159 -.029931 .038657 77 C 13 Y -.001016 -.019018 .055907 .004596 -.063531 78 C 13 Z -.000319 .001811 -.006990 -.003194 .009281 79 C 13 S -.046463 .351074 .413302 .104818 -.197433 80 C 13 X -.005024 -.001871 -.002223 -.018514 .011628 81 C 13 Y .000157 -.005865 .014530 -.002834 -.025271 82 C 13 Z -.000095 -.000010 -.002066 -.001121 .003830 83 H 14 S -.009139 .066157 .086375 .018248 -.050512 84 H 14 S -.001657 .004092 .025794 .004836 -.022073 85 H 15 S -.007055 .071193 .084477 .033163 -.040367 86 H 15 S -.001158 .008643 .027448 .012222 -.017089 87 H 16 S -.009344 .066423 .087382 .017151 -.049238 88 H 16 S -.002790 .004089 .027827 .002945 -.021201 89 H 17 S .003496 .037511 -.077348 .001999 .074573 90 H 17 S .001188 .004856 -.018806 .004335 .033506 91 H 18 S .005033 .037868 -.078943 .008426 .074588 92 H 18 S .002605 .004841 -.020961 .008137 .033102 16 17 18 19 20 -.7035 -.6358 -.6243 -.6192 -.5974 A A A A A 1 C 1 S .031454 -.011013 .012186 .008150 -.004887 2 C 1 S -.024512 .010506 -.008329 -.006713 .006796 3 C 1 X .087954 .041882 .091195 .025153 .128688 4 C 1 Y .052314 .120159 .013426 .007858 .063062 5 C 1 Z -.006575 .042558 -.104182 .254697 -.008330 6 C 1 S -.136676 .026781 -.081389 -.040775 -.003843 7 C 1 X .050411 .025174 .044912 .010466 .080890 8 C 1 Y .029650 .084565 .009272 .009549 .055030 9 C 1 Z -.004169 .033672 -.083348 .206288 -.006426 10 C 2 S -.020598 -.025607 -.063355 -.021190 .011392 11 C 2 S .016812 .027539 .065807 .021515 -.013487 12 C 2 X -.088020 -.095281 .002634 .027871 -.127037 13 C 2 Y -.019825 .170382 -.085875 -.070615 -.147201 14 C 2 Z -.000459 .016803 -.032945 .079827 -.002311 15 C 2 S .086288 .077670 .200279 .070145 -.027049 16 C 2 X -.063426 -.081101 -.048300 .003081 -.105765 17 C 2 Y -.007363 .113120 -.074052 -.056330 -.107686 18 C 2 Z -.000105 .011661 -.022460 .056961 -.001566 19 C 3 S -.026324 .015727 .044806 .011147 -.004142 20 C 3 S .022581 -.016970 -.046597 -.011237 .005410 21 C 3 X -.079887 .203287 -.088846 -.072168 -.003501 22 C 3 Y -.141501 -.004438 .133394 .062612 .045405 23 C 3 Z -.002459 .001949 -.010385 .040341 .000661 24 C 3 S .109703 -.037315 -.142358 -.038695 .009805 25 C 3 X -.045040 .119510 -.020190 -.024816 .008698 26 C 3 Y -.093581 .027464 .130289 .052195 .038551 27 C 3 Z -.001865 .003732 -.010340 .037330 .000056 28 C 4 S .012632 -.022774 -.042800 -.011913 -.016049 29 C 4 S -.017416 .025120 .044303 .012318 .020710 30 C 4 X .102010 -.133993 .161308 .082445 -.064152 31 C 4 Y -.105409 -.149444 -.050637 .009612 .194763 32 C 4 Z -.005240 .002395 -.012179 .016643 .006307 33 C 4 S -.027928 .061687 .132202 .034574 .016893 34 C 4 X .065510 -.059048 .140669 .065187 -.053913 35 C 4 Y -.069227 -.102975 -.074142 -.006704 .137412 36 C 4 Z -.003233 .000805 -.010661 .011579 .004758 37 C 5 S -.028996 .025857 .049479 .015231 -.008824 38 C 5 S .024929 -.026744 -.053665 -.016794 .011737 39 C 5 X .194966 -.097895 .005274 .026029 -.143449 40 C 5 Y .061118 .176762 -.081872 -.064964 -.131093 41 C 5 Z -.005998 .007126 -.005366 .010759 .003680 42 C 5 S .123451 -.083460 -.140153 -.041399 .011021 43 C 5 X .125133 -.082256 -.042067 .002533 -.122590 44 C 5 Y .035303 .089101 -.055559 -.038232 -.083008 45 C 5 Z -.004213 .005494 -.002479 .009910 .003522 46 C 6 S .007638 -.029724 -.042605 -.011756 -.002404 47 C 6 S -.012357 .031353 .044376 .011977 .003316 48 C 6 X .078373 .211601 -.039436 -.049262 .002875 49 C 6 Y .141768 .004545 .156238 .072635 .029723 50 C 6 Z -.001049 -.001664 -.005334 .020491 .000163 51 C 6 S -.010003 .094925 .130711 .037410 .000361 52 C 6 X .048418 .132215 -.001521 -.021857 .004537 53 C 6 Y .091285 .030016 .152024 .063717 .032403 54 C 6 Z -.000500 -.000937 -.004403 .014906 .000044 55 C 7 S -.014554 .037192 .043720 .013922 .026722 56 C 7 S .011101 -.037324 -.046136 -.014723 -.031207 57 C 7 X -.146001 -.115488 .103968 .059663 -.048494 58 C 7 Y .086783 -.157159 -.049750 .010744 .190256 59 C 7 Z .002203 .005538 -.017774 .038951 .001248 60 C 7 S .066631 -.127921 -.127990 -.038501 -.044894 61 C 7 X -.084119 -.040112 .105222 .047703 -.043855 62 C 7 Y .067447 -.097723 -.074541 -.010458 .126063 63 C 7 Z .001208 .004780 -.017169 .036776 .000366 64 H 8 S .108107 -.057725 -.112124 -.032998 .098122 65 H 8 S .068267 -.031754 -.061762 -.015835 .082578 66 H 9 S .082916 .070532 .131576 .047738 .022493 67 H 9 S .055094 .041562 .079429 .030135 .014240 68 H 10 S .141145 -.060706 -.058180 -.008715 -.104015 69 H 10 S .088172 -.034977 -.024564 -.000626 -.077758 70 H 11 S .071833 .034649 .137486 .043337 -.108566 71 H 11 S .048031 .016078 .084050 .027195 -.085893 72 H 12 S .112570 -.052546 -.110409 -.037567 -.025076 73 H 12 S .068794 -.032365 -.064892 -.023648 -.019860 74 C 13 S -.004880 .005948 -.010235 -.005660 .001327 75 C 13 S .003703 -.003960 .008895 .004704 -.000883 76 C 13 X .016083 .100086 -.018809 -.042790 .132448 77 C 13 Y .065959 .013291 .036209 .043231 .141726 78 C 13 Z -.005402 .036681 -.093363 .211014 -.007531 79 C 13 S .030715 -.025466 .045142 .024140 -.005990 80 C 13 X .020117 .067452 -.016832 -.032361 .109170 81 C 13 Y .041765 .014127 .023535 .029304 .117355 82 C 13 Z -.002937 .026853 -.070121 .160608 -.006517 83 H 14 S .028756 -.010291 .068521 -.108034 .066224 84 H 14 S .020872 -.010275 .050131 -.088018 .055871 85 H 15 S -.019908 -.068643 .011603 .018999 -.121872 86 H 15 S -.012920 -.056467 .006014 .014281 -.100898 87 H 16 S .029582 .024620 -.027768 .126717 .067313 88 H 16 S .022711 .016596 -.029006 .101287 .058287 89 H 17 S -.048472 -.007923 -.083030 .135863 -.035487 90 H 17 S -.028008 -.011115 -.067480 .105662 -.031442 91 H 18 S -.047493 -.068994 .024696 -.136739 -.034707 92 H 18 S -.026614 -.058029 .015315 -.105932 -.030542 21 22 23 24 25 -.5835 -.5303 -.5166 -.5112 -.4833 A A A A A 1 C 1 S -.002575 -.023105 .000399 .005728 .000921 2 C 1 S -.000029 .016794 -.000438 -.006074 -.000198 3 C 1 X -.089545 -.108758 -.011117 .065482 .032307 4 C 1 Y -.044597 .107453 .006154 -.243303 -.001295 5 C 1 Z -.007340 -.009796 -.124408 .000748 .204776 6 C 1 S .029260 .110619 .000360 -.009684 -.009643 7 C 1 X -.065308 -.074339 -.007730 .047778 .022487 8 C 1 Y -.028241 .100856 .005742 -.215250 -.001792 9 C 1 Z -.006479 -.008649 -.114093 -.001919 .205208 10 C 2 S -.001861 .021551 -.002759 .007776 -.000793 11 C 2 S .003235 -.017161 .003374 -.007663 -.000538 12 C 2 X .110049 .085252 -.001924 .051163 -.026742 13 C 2 Y -.012778 -.001920 .002416 -.061751 .003548 14 C 2 Z -.005673 -.020415 -.151066 -.007147 -.064755 15 C 2 S .000768 -.099611 .007962 -.038909 .007169 16 C 2 X .089787 .083126 .003737 .018826 -.033591 17 C 2 Y -.005014 -.005765 .002739 -.041423 .000564 18 C 2 Z -.004176 -.018718 -.137444 -.005983 -.079725 19 C 3 S -.022796 -.021341 .001872 .008074 .000577 20 C 3 S .028319 .024419 -.002137 -.006132 -.000764 21 C 3 X .108273 .036975 -.020538 .060370 .015779 22 C 3 Y .217591 .049546 -.002909 .122504 -.007390 23 C 3 Z .001102 -.014716 -.131097 -.004370 -.112138 24 C 3 S .033144 .050402 -.007324 -.029468 .002970 25 C 3 X .074506 .022672 -.018292 .059697 .015701 26 C 3 Y .165690 .026580 -.004376 .143426 -.002026 27 C 3 Z .000467 -.014166 -.128886 -.004333 -.103590 28 C 4 S -.010056 .016088 -.001102 -.000302 -.000394 29 C 4 S .012480 -.017742 .000958 .000269 .000956 30 C 4 X -.168143 -.054763 .016284 -.050232 -.019335 31 C 4 Y .062045 -.032343 .011687 -.164944 .008564 32 C 4 Z .003836 -.013111 -.116287 -.009256 -.144441 33 C 4 S .022836 -.034583 .005226 -.000836 -.004634 34 C 4 X -.123601 -.058312 .011483 -.001766 -.015165 35 C 4 Y .070095 .007163 .003323 -.138785 .011186 36 C 4 Z .003486 -.010913 -.109178 -.009110 -.145860 37 C 5 S .005119 .007665 -.000107 .005236 -.000193 38 C 5 S -.006936 -.009062 .000268 -.005872 .000068 39 C 5 X .129371 .201607 -.031142 .029942 .001826 40 C 5 Y -.026984 -.009805 -.004645 .169908 -.003141 41 C 5 Z -.005953 -.020243 -.107060 -.005797 -.160738 42 C 5 S -.006748 -.027188 .000997 -.014972 .001287 43 C 5 X .106709 .207427 -.032582 .042118 .002600 44 C 5 Y -.001265 .009225 -.004925 .115412 -.000252 45 C 5 Z -.004823 -.019192 -.100948 -.006493 -.159009 46 C 6 S .025766 .003650 -.001008 .003524 .000250 47 C 6 S -.031598 -.003914 .000847 -.002388 .000111 48 C 6 X .075688 -.179353 .020197 .027680 -.015946 49 C 6 Y .223635 .032799 .001331 -.108349 .002217 50 C 6 Z -.001379 -.010206 -.110004 -.007709 -.151144 51 C 6 S -.046721 .006906 .005118 -.017056 -.006863 52 C 6 X .050875 -.117303 .011027 .009191 -.010125 53 C 6 Y .171080 -.003746 .006576 -.119630 .002979 54 C 6 Z -.001047 -.010424 -.105512 -.007240 -.149733 55 C 7 S .004406 -.003346 .001950 -.009312 -.000552 56 C 7 S -.006992 .006532 -.002017 .008978 .000379 57 C 7 X -.143842 .188064 -.022801 -.003983 .007418 58 C 7 Y .058356 -.033599 .000345 .046707 .004649 59 C 7 Z .000679 -.019003 -.121001 -.005447 -.120938 60 C 7 S -.000891 -.006866 -.008196 .035347 .006195 61 C 7 X -.110294 .134241 -.021590 -.016028 .013565 62 C 7 Y .057628 -.046279 .001744 .048958 .000137 63 C 7 Z .000558 -.017486 -.110676 -.004673 -.121800 64 H 8 S .086922 -.097996 .008307 .048525 -.004961 65 H 8 S .064368 -.082643 .007587 .046620 -.003745 66 H 9 S .134588 -.019324 .006837 -.079672 -.001997 67 H 9 S .109779 -.011215 .004643 -.061892 -.002470 68 H 10 S .076899 .138649 -.021307 .046733 .006109 69 H 10 S .057657 .107624 -.017414 .039218 .004459 70 H 11 S -.099102 -.028646 .006621 .069569 -.010907 71 H 11 S -.075715 -.013485 .004317 .053968 -.010196 72 H 12 S -.140350 -.021231 .006363 -.108491 .001896 73 H 12 S -.113406 -.025887 .005539 -.079348 .001693 74 C 13 S .005107 -.010311 .000086 .012779 .002969 75 C 13 S -.003963 .009677 .000343 -.012623 -.002830 76 C 13 X -.049603 .265742 -.015216 -.043465 -.031021 77 C 13 Y -.081229 .025479 -.010251 .252937 .006424 78 C 13 Z -.003128 .019944 .243750 -.001339 -.160974 79 C 13 S -.028295 .021647 -.003912 -.035393 -.007854 80 C 13 X -.040062 .217595 -.014498 -.018527 -.026514 81 C 13 Y -.062577 .039012 -.006561 .210401 .001381 82 C 13 Z -.003235 .015513 .222248 .001583 -.151450 83 H 14 S -.033263 .034830 -.164444 .079057 .108889 84 H 14 S -.025132 .024523 -.154574 .087693 .120276 85 H 15 S .049545 -.185120 .012241 -.053710 .019695 86 H 15 S .044430 -.179773 .012347 -.044837 .020496 87 H 16 S -.042549 .046275 .136411 .111504 -.103063 88 H 16 S -.032294 .033205 .129050 .120639 -.110803 89 H 17 S .020586 -.009150 -.083570 .070520 .138401 90 H 17 S .016364 -.011322 -.084535 .070386 .137834 91 H 18 S .033259 -.015079 .067829 .107385 -.124783 92 H 18 S .025846 -.017019 .069279 .103888 -.124967 26 27 28 29 30 -.4745 -.4703 -.3360 -.3248 .1513 A A A A A 1 C 1 S .005682 .013057 .000062 .000009 .000168 2 C 1 S -.004614 -.018440 -.000397 -.000012 .000612 3 C 1 X .074082 -.234603 -.000463 .002946 -.001104 4 C 1 Y -.163182 -.084595 .000322 -.000182 -.003701 5 C 1 Z -.008598 .031027 .000493 .082461 -.017646 6 C 1 S -.019985 .019980 .001332 .000468 -.004457 7 C 1 X .067058 -.159062 -.000272 -.000540 -.006589 8 C 1 Y -.165237 -.073063 .007856 .000866 -.050123 9 C 1 Z -.010968 .029948 .012331 .087512 -.163528 10 C 2 S .001742 .016103 .000223 -.000303 -.000510 11 C 2 S -.001904 -.012307 -.000093 -.000332 -.000664 12 C 2 X -.060340 .244022 .001265 -.005928 -.004515 13 C 2 Y .212081 .067372 -.000213 .003570 .002259 14 C 2 Z .005474 -.005254 .030671 -.259279 -.172622 15 C 2 S -.018162 -.053646 -.002096 .006161 .011947 16 C 2 X -.068383 .305407 .004252 -.008881 -.022423 17 C 2 Y .179442 .089165 -.003218 .003099 .024151 18 C 2 Z .005580 -.008147 .034931 -.320185 -.346230 19 C 3 S .013234 -.004344 -.000425 -.000421 -.000032 20 C 3 S -.015006 .005186 .000749 .000411 -.000920 21 C 3 X .106294 -.177154 -.003487 -.001419 .004157 22 C 3 Y -.161121 -.011413 .005279 .003326 -.007671 23 C 3 Z -.002916 -.002131 -.220215 -.166647 .256939 24 C 3 S -.030741 -.012887 -.001418 .003169 .013216 25 C 3 X .038965 -.160928 -.004367 .001649 .002408 26 C 3 Y -.164508 -.070928 .004006 .003116 -.010671 27 C 3 Z -.002777 -.002023 -.266777 -.201088 .582775 28 C 4 S -.006762 .006581 .000573 -.000038 -.000035 29 C 4 S .008310 -.009410 -.000748 .000093 .000492 30 C 4 X -.059597 .169801 -.005754 .000913 -.002300 31 C 4 Y .141247 .051274 .006367 -.003118 .003351 32 C 4 Z .008246 -.009294 -.244783 .095272 -.101656 33 C 4 S .028223 .004886 -.000157 -.001414 -.003656 34 C 4 X -.094514 .123597 -.007191 .003750 -.006193 35 C 4 Y .149839 .011893 .009023 -.001581 -.000317 36 C 4 Z .009598 -.010048 -.294911 .114252 -.228991 37 C 5 S .001609 -.000613 .000054 -.000676 .000351 38 C 5 S -.001996 .001940 .000002 .000640 -.000517 39 C 5 X .058486 -.112942 -.000751 .010154 -.005796 40 C 5 Y -.161717 -.041057 -.000539 -.002557 .000342 41 C 5 Z .000069 -.003997 -.023952 .260987 -.164134 42 C 5 S -.003348 -.002142 -.000736 .001769 .002186 43 C 5 X .047514 -.139265 -.000955 .011772 -.017763 44 C 5 Y -.110027 -.045449 .002045 -.003077 -.001139 45 C 5 Z .000948 -.003170 -.028421 .321054 -.370106 46 C 6 S .004694 .005751 -.000288 -.000076 -.000673 47 C 6 S -.005209 -.007925 .000311 .000159 .000998 48 C 6 X -.053984 .160759 .004367 .001299 .005612 49 C 6 Y .149829 .049139 -.000899 -.001004 -.001917 50 C 6 Z .005613 -.010700 .216156 .148152 .260565 51 C 6 S -.029059 .003075 .001171 -.001418 -.004459 52 C 6 X -.008258 .117084 .003579 .004550 .017623 53 C 6 Y .171459 .066124 -.000634 -.001621 -.001347 54 C 6 Z .004865 -.010203 .259898 .180854 .589122 55 C 7 S -.009660 -.001299 .000383 -.000251 -.000190 56 C 7 S .011714 .002494 -.000578 .000111 -.000031 57 C 7 X .025945 -.149885 .003152 -.000696 -.003734 58 C 7 Y -.190779 -.088137 -.002625 .002562 .000088 59 C 7 Z .000165 -.005958 .245117 -.124965 -.090101 60 C 7 S .024259 -.031702 -.000549 .003321 -.001539 61 C 7 X .092724 -.150186 .002493 .001518 .005844 62 C 7 Y -.187049 -.019619 -.004678 .004186 .008640 63 C 7 Z -.000437 -.005067 .297659 -.154785 -.216471 64 H 8 S -.118816 .041448 .000035 -.000471 .000133 65 H 8 S -.089035 .029028 .000674 -.001277 -.002788 66 H 9 S .102417 .072100 .000426 -.001029 -.000602 67 H 9 S .084091 .065259 .000733 -.001304 -.002989 68 H 10 S .015507 -.101143 -.000041 .000813 .001226 69 H 10 S .013894 -.084703 -.000228 .001670 .004561 70 H 11 S -.113741 .057338 -.000084 -.000886 .000191 71 H 11 S -.095918 .053335 -.000092 -.001045 -.001839 72 H 12 S .093532 .061925 .000135 -.000507 .000148 73 H 12 S .085740 .048947 -.000759 -.001939 -.004299 74 C 13 S .012037 -.002241 -.000431 .002943 .002714 75 C 13 S -.011651 .000857 .000849 -.002264 -.003430 76 C 13 X -.079984 .141448 .002431 -.010906 -.004945 77 C 13 Y .172131 .032819 .000360 .006624 .002790 78 C 13 Z .003495 -.023929 -.013544 -.008166 .019835 79 C 13 S -.026372 .004330 -.000389 -.016398 -.016320 80 C 13 X -.064080 .141110 -.001204 -.009923 .013012 81 C 13 Y .142463 .036899 -.000294 .009091 .011410 82 C 13 Z .007243 -.023398 -.021024 .005025 .097303 83 H 14 S .041127 .053158 .008985 .011271 -.009756 84 H 14 S .046000 .059483 -.003847 .039517 .075807 85 H 15 S -.003544 -.116919 -.001704 .004598 .002648 86 H 15 S .000185 -.119144 -.003897 .008158 .023444 87 H 16 S .071903 .017523 -.006252 -.011117 .005725 88 H 16 S .076438 .022590 .005031 -.032662 -.063586 89 H 17 S .039579 .072166 -.002385 .074280 .033232 90 H 17 S .047044 .087159 -.012358 .094569 .216484 91 H 18 S .079788 .045341 .002477 -.063192 -.030790 92 H 18 S .088651 .058429 .016876 -.079424 -.231274 31 32 33 34 35 .1578 .2653 .2834 .3070 .3245 A A A A A 1 C 1 S .000887 -.016640 -.079169 -.074021 .027303 2 C 1 S -.001418 -.005588 .019710 .013776 -.005735 3 C 1 X -.002174 -.068961 .012216 -.046458 .019652 4 C 1 Y .002286 -.075342 -.085774 -.091559 .011800 5 C 1 Z .008864 .001100 .016492 -.048301 -.196437 6 C 1 S -.007411 .383546 1.157881 1.052204 -.381576 7 C 1 X -.012244 -.160936 .160758 -.329787 .179779 8 C 1 Y .035608 -.259298 -.511026 -.285808 .043936 9 C 1 Z -.022063 -.014239 .081575 -.206967 -.839185 10 C 2 S -.000202 -.019145 .015871 -.014031 .001625 11 C 2 S -.000496 .016697 .003844 .008358 -.005586 12 C 2 X -.004475 -.023591 .018538 -.005192 .002220 13 C 2 Y .003131 -.008287 -.003397 -.021639 .009051 14 C 2 Z -.220883 -.000332 -.006801 -.010701 -.068979 15 C 2 S .002712 .220281 -.078445 .258569 -.003814 16 C 2 X -.005009 .079940 .280224 .011786 .082547 17 C 2 Y -.006823 .010263 .119299 -.115724 .053889 18 C 2 Z -.472376 .000501 -.025490 -.001175 -.057763 19 C 3 S -.000356 -.038113 .025978 -.027067 .009066 20 C 3 S -.000214 .025366 -.004292 .012379 -.005093 21 C 3 X -.003648 -.019597 .009639 -.020588 .015318 22 C 3 Y -.000122 -.077338 .024405 -.139612 .026097 23 C 3 Z -.052581 -.003199 -.006149 .003205 .046117 24 C 3 S .001660 .379259 -.371090 .457476 -.169630 25 C 3 X .001815 -.156904 .001171 .053872 .001673 26 C 3 Y -.003668 -.388590 -.012132 -.602583 .069899 27 C 3 Z -.113793 -.008488 -.010500 .020070 .189391 28 C 4 S -.000804 -.042708 .022319 -.006438 .006900 29 C 4 S .000968 .013738 -.011440 -.004668 -.002231 30 C 4 X .007121 .065332 -.050862 .055528 -.021570 31 C 4 Y -.005357 -.063912 .049003 -.063131 .024670 32 C 4 Z .251365 -.002602 .013034 -.024620 -.093437 33 C 4 S -.000849 .643107 -.244338 .171061 -.091185 34 C 4 X .018858 .166330 -.232240 .219682 -.113643 35 C 4 Y -.016187 -.202665 .219948 -.107382 .080782 36 C 4 Z .568048 -.008555 .036000 -.073643 -.276639 37 C 5 S .000656 -.041674 .022230 -.002285 -.002550 38 C 5 S -.000928 .021180 -.002495 .002836 .002756 39 C 5 X -.007514 .089242 -.076172 -.003098 .001977 40 C 5 Y .003015 .021869 -.008676 -.034574 .004932 41 C 5 Z -.203848 -.002818 -.006346 .027771 .109486 42 C 5 S .002341 .491920 -.425290 -.011726 .009392 43 C 5 X -.022977 .373600 -.203740 -.036722 .041438 44 C 5 Y .005015 .096366 -.028604 -.003876 -.006917 45 C 5 Z -.463706 -.013342 -.017334 .083160 .325708 46 C 6 S -.000410 -.034445 .043147 .023229 -.001223 47 C 6 S .000812 .008368 -.026455 -.000428 -.003563 48 C 6 X -.000271 .043906 .011390 -.014974 .005093 49 C 6 Y -.000855 .086936 -.048818 -.095371 .026248 50 C 6 Z -.040089 -.003462 .005825 -.028114 -.107764 51 C 6 S -.000349 .534000 -.497566 -.460043 .079795 52 C 6 X -.004438 .095132 .035063 -.091558 .028966 53 C 6 Y .005530 .254602 -.309526 -.276919 .054384 54 C 6 Z -.089850 -.006490 .013843 -.076193 -.308643 55 C 7 S .000530 -.052495 -.019259 .025633 -.008159 56 C 7 S -.001131 .037296 .026947 -.003633 .006382 57 C 7 X .003470 -.064436 -.035118 .068316 -.016817 58 C 7 Y -.002003 .049522 -.012530 -.109617 .025536 59 C 7 Z .246297 .006534 .000850 .015974 .069955 60 C 7 S .002660 .509938 .088152 -.461239 .091755 61 C 7 X .004406 -.287147 -.016299 .345911 -.069771 62 C 7 Y -.011525 .279055 .218040 -.385352 .139728 63 C 7 Z .558355 .013946 .003564 .038445 .223099 64 H 8 S -.000138 -.027252 .040190 .010407 .003044 65 H 8 S .001444 -.742345 -.114448 .847849 -.218839 66 H 9 S .000100 -.031904 .022906 .016172 -.001304 67 H 9 S -.002227 -.673836 .578315 .611241 -.125757 68 H 10 S .001488 -.040343 .015145 -.001318 -.002296 69 H 10 S .005702 -.777001 .492944 .039993 -.031036 70 H 11 S -.001208 -.034493 .020457 -.014305 .003845 71 H 11 S -.005333 -.716026 .531709 -.433803 .199078 72 H 12 S .000229 -.032166 .024594 .011526 -.002083 73 H 12 S -.006770 -.723036 .248901 -.868525 .189265 74 C 13 S .004880 -.059630 -.107796 .061291 -.029686 75 C 13 S -.000754 .017382 .025281 -.005845 .003978 76 C 13 X -.005920 -.037557 -.059228 -.042494 -.006408 77 C 13 Y .006317 .036128 .040643 -.079926 .000927 78 C 13 Z -.013069 .006857 -.000938 -.045229 -.154222 79 C 13 S -.058768 .780908 1.538306 -.881187 .435545 80 C 13 X -.026395 -.201304 -.227455 -.217679 -.042018 81 C 13 Y .011834 .150599 .288029 -.179178 -.077716 82 C 13 Z -.006692 .033975 -.014876 -.194928 -.590510 83 H 14 S .010398 .019350 -.000345 -.007927 -.035545 84 H 14 S .007162 -.258915 -.664260 .279569 -.901497 85 H 15 S -.000168 -.030939 .004837 -.010224 -.003807 86 H 15 S .002136 -.518225 -.722518 -.066504 -.224370 87 H 16 S -.008098 .016592 -.003894 .015651 .040240 88 H 16 S .023948 -.356009 -.719921 .751388 .583918 89 H 17 S .050877 .002694 -.004809 .008989 .057629 90 H 17 S .165390 -.284383 -.732388 -.404091 1.256937 91 H 18 S -.042459 .004692 -.007076 -.021680 -.049168 92 H 18 S -.099760 -.355015 -.702459 -.971318 -.673600 36 37 38 39 40 .3429 .3463 .3497 .3651 .3758 A A A A A 1 C 1 S .032714 .069797 -.056138 .016553 .000612 2 C 1 S -.002997 -.025690 .006924 -.003956 .008141 3 C 1 X .053289 -.037435 -.058771 -.015554 .006043 4 C 1 Y .016645 .015876 -.035608 .006817 -.082549 5 C 1 Z -.001753 -.026103 -.014302 .088013 -.020490 6 C 1 S -.474504 -.885780 .857774 -.248135 -.143089 7 C 1 X .188232 -.020030 -.514658 -.036778 .030435 8 C 1 Y -.185381 .258141 -.132378 .105406 -.616844 9 C 1 Z .030068 -.205327 -.068563 .611580 -.110253 10 C 2 S .032624 .002187 .017943 .000183 .007461 11 C 2 S -.016951 -.024630 -.019207 .007833 .035995 12 C 2 X .032986 -.113532 -.028112 -.029097 .015157 13 C 2 Y -.021413 -.027431 .026891 .006120 -.023302 14 C 2 Z -.003750 .003939 -.008897 .060692 -.018968 15 C 2 S -.410426 .141353 .031858 -.141202 -.729562 16 C 2 X -.059029 -.081975 -.069901 -.164116 -.591910 17 C 2 Y .138996 -.046978 -.001540 -.053105 -.124616 18 C 2 Z .004147 .021509 -.013517 .135950 -.043468 19 C 3 S -.019106 -.039266 -.067474 -.012999 .044684 20 C 3 S -.006217 .009869 .043101 -.002306 -.049782 21 C 3 X -.036931 -.063394 -.044278 -.022196 -.006453 22 C 3 Y -.059829 -.107491 -.031346 -.022703 .046980 23 C 3 Z -.005971 .006871 .009729 -.069431 .012596 24 C 3 S .457840 .548700 .799428 .307661 -.044353 25 C 3 X -.327925 -.344709 .064481 -.057321 -.022113 26 C 3 Y -.066702 -.581062 -.408822 -.014426 .844024 27 C 3 Z -.001112 .012030 .019829 -.217403 .080629 28 C 4 S -.044112 -.011810 .057548 -.010528 -.078719 29 C 4 S .007429 .000111 -.021670 .013024 .065771 30 C 4 X .070428 -.024368 -.043721 .002736 .037092 31 C 4 Y -.095063 .004602 .099818 .007998 -.021881 32 C 4 Z .000043 -.015477 -.011323 .098513 -.026290 33 C 4 S .809836 .278467 -.911597 .011384 .607926 34 C 4 X .329056 -.041779 -.201931 .147535 .648360 35 C 4 Y -.367593 .154463 .607285 -.034049 -.620604 36 C 4 Z -.009961 -.041176 -.023821 .278944 -.114215 37 C 5 S .014814 .046580 .024630 .034248 .089859 38 C 5 S -.005247 .000814 .001973 -.017472 -.067279 39 C 5 X -.003879 -.157615 -.058337 -.057777 -.068687 40 C 5 Y -.002294 -.032468 -.039248 -.015650 -.010108 41 C 5 Z -.003899 .023937 .020837 -.108392 .034285 42 C 5 S -.226883 -.967105 -.562864 -.427263 -.795348 43 C 5 X -.031806 -.529581 -.138017 -.398348 -.999722 44 C 5 Y .084120 -.062168 -.239857 -.115305 -.225433 45 C 5 Z -.007911 .077288 .060924 -.319498 .132851 46 C 6 S .023344 .015662 -.055212 -.027683 -.059535 47 C 6 S -.005143 -.004386 .012996 .019612 .051841 48 C 6 X -.023897 -.030106 -.002234 .008036 .047607 49 C 6 Y -.107816 -.085606 .072668 .015512 .067019 50 C 6 Z .004270 -.021051 -.021714 .130652 -.036857 51 C 6 S -.418113 -.230912 .961179 .274717 .386055 52 C 6 X -.119199 -.036006 .054935 .122907 .500319 53 C 6 Y -.503194 -.432167 .264038 .246165 .849672 54 C 6 Z .010671 -.056468 -.062365 .343873 -.109309 55 C 7 S -.003733 -.040403 .000751 .000776 -.002233 56 C 7 S .012449 .015863 -.006324 -.006783 -.031854 57 C 7 X .032049 -.081092 -.063376 -.030941 -.021707 58 C 7 Y -.054946 .048136 .033413 .003957 -.031899 59 C 7 Z -.006557 .023995 .022223 -.149701 .041911 60 C 7 S -.106218 .528414 .072212 .147568 .570807 61 C 7 X .021938 -.426347 -.386942 -.035552 .285806 62 C 7 Y -.102008 .363455 .013402 -.123311 -.560036 63 C 7 Z -.008124 .038530 .053492 -.288889 .078749 64 H 8 S .014752 -.023133 -.019272 -.001212 .016940 65 H 8 S .160957 -.839960 -.413906 -.026395 .319952 66 H 9 S .008818 .006118 .006653 -.003110 -.008102 67 H 9 S .785366 .601752 -.709240 -.384886 -1.139230 68 H 10 S .001276 .002719 -.004229 .003821 .010064 69 H 10 S .124602 1.095867 .473375 .620026 1.380015 70 H 11 S -.000945 .006915 .005197 -.003954 -.012507 71 H 11 S -.909026 .053235 1.026610 -.108952 -1.145892 72 H 12 S -.021989 -.030930 .019200 -.001570 .015397 73 H 12 S -.447126 -1.008598 -.724372 -.202597 .831806 74 C 13 S -.044881 -.012397 .060756 -.011597 -.006719 75 C 13 S .003510 .001363 -.013029 .001270 -.004043 76 C 13 X .158228 -.058777 .084982 -.027437 .039458 77 C 13 Y .117801 -.026684 .118301 -.042147 -.070663 78 C 13 Z -.030908 .068007 -.010467 -.206735 .043448 79 C 13 S .689310 .120313 -.879791 .168791 .129956 80 C 13 X .880078 -.331600 .445971 -.106876 .333890 81 C 13 Y .548148 -.318137 .700939 -.244734 -.284831 82 C 13 Z -.145290 .391132 -.047816 -1.183147 .270021 83 H 14 S -.034482 .038285 -.015852 -.036319 .012819 84 H 14 S -.954038 .592569 -.187150 -1.086815 .347467 85 H 15 S .063797 -.046779 .017573 -.008374 .017026 86 H 15 S 1.036411 -.586387 1.119245 -.322480 .142201 87 H 16 S -.024659 .013176 -.013230 .045229 -.004398 88 H 16 S -.686145 -.111768 -.153309 1.185290 -.068280 89 H 17 S .010328 -.002570 .018360 .000315 -.023098 90 H 17 S .212028 .605266 -.351420 -.392408 -.203800 91 H 18 S .007103 .007881 .018006 .002468 -.034302 92 H 18 S .199963 .376975 -.514271 .566492 -.545504 41 42 43 44 45 .4067 .4121 .4187 .4571 .5179 A A A A A 1 C 1 S -.025621 .041815 .080499 .080214 .002767 2 C 1 S .010540 -.003246 -.016909 -.011593 .002684 3 C 1 X -.040338 .053106 .079253 -.177897 .025085 4 C 1 Y .159763 -.046732 -.113170 -.066626 -.048798 5 C 1 Z .043418 -.172682 .138520 .002302 -.001528 6 C 1 S .296979 -.644880 -1.172394 -1.192548 -.106785 7 C 1 X -.349176 .249098 .485262 -1.412557 -.044398 8 C 1 Y .916112 -.265539 -.675778 -.544284 .093689 9 C 1 Z .186155 -.893547 .706224 .026883 .007807 10 C 2 S -.024808 -.007973 .006994 -.144443 .009011 11 C 2 S .013128 .001513 .004568 .059673 -.007130 12 C 2 X .037494 .006797 -.052816 -.129391 .019354 13 C 2 Y .080463 .025127 .000964 -.041490 -.129712 14 C 2 Z -.070129 .173092 -.129527 .005570 -.003108 15 C 2 S .328673 .020323 -.338156 1.993224 -.148523 16 C 2 X .038582 -.058237 -.296590 -1.102147 .062373 17 C 2 Y .120475 .033711 .011043 -.194113 -.895506 18 C 2 Z -.213254 .589518 -.447905 .034706 -.016499 19 C 3 S -.032961 -.014402 -.013515 .061070 -.026440 20 C 3 S -.000766 -.004965 .000933 -.034844 .018755 21 C 3 X .001407 .033348 .033593 -.033739 .107832 22 C 3 Y -.038687 -.067376 -.080542 -.006065 .092687 23 C 3 Z .075976 -.158289 .103667 -.004814 .000732 24 C 3 S .701338 .309690 .208724 -.718478 .204369 25 C 3 X .395951 .000077 -.378575 .226425 1.291331 26 C 3 Y -.058544 -.305913 -.372161 .348342 .573043 27 C 3 Z .189431 -.455170 .321900 -.006006 -.010350 28 C 4 S .014852 .029626 .027371 .009506 .090861 29 C 4 S .005132 -.007626 -.013552 .024317 -.006472 30 C 4 X .086416 -.026108 -.098950 -.067024 .035679 31 C 4 Y -.012117 .015308 .020747 -.062701 -.135437 32 C 4 Z -.061072 .116402 -.075263 .001200 -.004305 33 C 4 S -.485572 -.528376 -.312604 -.586376 -2.192294 34 C 4 X .628486 -.172425 -.640609 -.215240 .602977 35 C 4 Y -.153294 .080945 .193782 -.910379 -.843156 36 C 4 Z -.194425 .377457 -.238540 -.009801 -.025390 37 C 5 S .024773 -.001751 -.013987 -.068883 .010468 38 C 5 S -.025767 -.006741 .006247 .004088 -.001683 39 C 5 X -.030228 .013021 .038865 -.097406 .050044 40 C 5 Y -.020957 -.038314 -.043478 -.017901 -.130911 41 C 5 Z .052589 -.104948 .073131 .002662 -.003173 42 C 5 S -.146050 .149033 .246666 1.609971 -.240451 43 C 5 X -.535957 -.016375 .330332 -.788592 .559063 44 C 5 Y -.193147 -.274442 -.259952 -.184698 -1.746414 45 C 5 Z .174958 -.326069 .217522 .018714 -.037677 46 C 6 S -.038184 -.037048 -.034536 .005840 -.097611 47 C 6 S .037926 .018048 .006723 .023429 .007758 48 C 6 X .031746 .015509 -.023394 -.111561 .030974 49 C 6 Y .008912 .040677 .037047 -.008474 -.151756 50 C 6 Z -.047466 .090676 -.069921 .000837 -.001372 51 C 6 S .179583 .505871 .676717 -.492910 2.311275 52 C 6 X .141730 .076550 -.090663 -.779250 .034202 53 C 6 Y .510019 .397118 .202089 .456147 -1.201416 54 C 6 Z -.154717 .327499 -.243614 .020162 -.016545 55 C 7 S .076422 .045763 .024745 .067984 .015652 56 C 7 S -.039245 -.021841 -.006123 -.034866 -.019949 57 C 7 X .048663 .027521 .013084 -.048212 -.121299 58 C 7 Y -.027609 -.094735 -.127375 .047735 .028821 59 C 7 Z .044318 -.094283 .078981 .002706 .001668 60 C 7 S -.883159 -.633254 -.456627 -.866291 .075213 61 C 7 X .574802 .329211 .085015 .063469 -1.320235 62 C 7 Y -.255021 -.496808 -.656632 .026298 -.191508 63 C 7 Z .157237 -.413416 .302184 -.006337 .019908 64 H 8 S .040261 .017524 -.008635 -.045145 .067009 65 H 8 S 1.082856 .948440 .748666 .199443 -.594205 66 H 9 S -.013891 .012754 .027131 -.018249 .076037 67 H 9 S -.626839 -.592707 -.388534 .042781 .470037 68 H 10 S -.007652 .007334 .014732 .043479 -.003891 69 H 10 S .579536 .006135 -.301410 .304834 -.078504 70 H 11 S -.006986 -.018805 -.014439 -.012405 -.076366 71 H 11 S -.402820 .394007 .725318 -.231918 -.407817 72 H 12 S .034575 -.011522 -.048547 -.037476 -.061379 73 H 12 S -.213126 -.473604 -.665201 .569129 .674578 74 C 13 S -.008625 -.054306 -.077350 -.012261 -.005624 75 C 13 S .005689 .008927 .006933 .003009 -.006428 76 C 13 X -.155448 -.017844 .024053 .028054 -.051761 77 C 13 Y .113487 -.030883 -.118415 .056518 -.018372 78 C 13 Z .005650 .070467 -.002944 -.012099 -.001026 79 C 13 S .199174 .837512 1.197513 .136721 .045558 80 C 13 X -.817103 .111130 .517562 .312480 -.019903 81 C 13 Y .742709 -.124174 -.753693 .351787 -.046498 82 C 13 Z -.051542 .554075 -.106203 -.059829 -.004308 83 H 14 S -.036445 -.012559 .020518 .021655 -.006045 84 H 14 S -.384439 .172046 -.164495 -.310830 .021472 85 H 15 S .006413 .037242 .050644 -.042792 .018333 86 H 15 S -.616450 -.266475 -.276842 .211829 -.130416 87 H 16 S -.056472 -.012135 -.000574 .024543 -.009640 88 H 16 S -.603606 -.679941 .049626 -.239640 .037735 89 H 17 S .046966 -.015486 -.013938 -.038397 .011136 90 H 17 S .149042 .969965 -.499465 -.100661 .014505 91 H 18 S .048215 .019922 -.028397 -.038892 .017241 92 H 18 S .731127 -.586003 .573568 -.153217 .019732 46 47 48 49 50 .5298 .5552 .5898 .7831 .8351 A A A A A 1 C 1 S -.030538 .061141 .020125 -.013398 .003754 2 C 1 S -.011452 .028474 .002305 .007417 .085785 3 C 1 X .112498 .030322 .138078 -.077065 .205268 4 C 1 Y -.022449 -.032916 -.140296 .236239 .086069 5 C 1 Z .029590 .024009 .016516 -.006441 -.019810 6 C 1 S .746738 -1.334309 -.308295 .243953 -1.113438 7 C 1 X 1.008578 -.953829 .774880 .324504 -.935234 8 C 1 Y .488795 -.221619 -.922099 -.790791 -.401940 9 C 1 Z .083670 .101318 .072620 -.018948 .035735 10 C 2 S -.039711 -.094136 -.041490 .002958 .110020 11 C 2 S -.001825 .001913 .001373 .025817 -.045407 12 C 2 X .251844 -.096738 .025211 -.094059 -.121091 13 C 2 Y -.044788 -.116110 .222795 .296022 -.079227 14 C 2 Z -.016602 -.003511 -.003023 .008839 .009660 15 C 2 S 1.132089 2.089899 1.106643 -.141923 -2.437572 16 C 2 X 2.109436 -.756164 .249766 -.593464 -2.739089 17 C 2 Y -.503249 -.980337 1.906243 2.941283 -.583556 18 C 2 Z -.095186 -.019963 -.011821 .051601 .043754 19 C 3 S .065861 .016320 -.089957 -.019226 -.120353 20 C 3 S .000155 -.016853 -.000906 -.018484 .027322 21 C 3 X .014857 .160043 .133757 .048429 -.029474 22 C 3 Y -.121850 -.078957 .042531 .023310 .143796 23 C 3 Z .009396 .001588 -.008235 -.017004 -.002434 24 C 3 S -1.658101 .041326 2.326466 .560116 2.932582 25 C 3 X .650482 1.540254 .721184 -2.752189 .787796 26 C 3 Y -1.385034 -.387455 .411780 .926292 2.208536 27 C 3 Z -.014426 -.024581 .013245 .075380 .032651 28 C 4 S .041835 .003522 .052593 .020783 .119218 29 C 4 S -.008650 .025524 -.021699 -.013203 -.018249 30 C 4 X .036984 .024009 .154049 -.192939 .111619 31 C 4 Y -.042335 .141711 -.000022 -.203176 -.063228 32 C 4 Z -.006655 .000861 -.001251 .003749 -.002751 33 C 4 S -.933252 -.665567 -.786002 -.173776 -2.974146 34 C 4 X -.360372 .686058 1.668644 -1.600043 1.491339 35 C 4 Y -.810357 1.054477 .404284 -1.758841 -1.736756 36 C 4 Z -.024290 .004770 -.029928 -.004117 -.056028 37 C 5 S -.066943 .062756 -.006327 -.005642 -.122758 38 C 5 S .015638 .006533 .011708 .003527 .026000 39 C 5 X -.132326 .034951 -.089629 -.002000 -.137515 40 C 5 Y -.108222 -.044643 .147867 -.060479 -.079164 41 C 5 Z .007441 -.001291 .005660 -.001186 .008782 42 C 5 S 1.266469 -1.775481 -.127926 .083085 2.916296 43 C 5 X -1.069813 .482900 -.465637 .527179 -2.225481 44 C 5 Y -.684888 -.064917 .669404 -2.709406 -.492980 45 C 5 Z .031695 -.013124 .022929 -.049460 .039429 46 C 6 S .046886 .028533 .005866 -.005219 .122573 47 C 6 S -.025101 .008265 .010418 .005988 -.020160 48 C 6 X .103292 .136262 .010575 .278049 .002384 49 C 6 Y .105345 -.047400 -.057785 -.090698 .134799 50 C 6 Z -.002798 -.004552 -.002235 -.006611 .001539 51 C 6 S -.626618 -.834510 -.533137 -.026135 -2.994641 52 C 6 X .241110 1.845901 -.674387 2.295825 .777264 53 C 6 Y .791216 -.309730 -.159353 -.704076 2.166390 54 C 6 Z -.010462 -.039790 .004440 -.049816 .016977 55 C 7 S -.022442 -.062267 .082404 .005051 -.123771 56 C 7 S .006624 -.008746 -.003836 .035816 .021785 57 C 7 X -.026229 .166632 -.027874 -.029474 .131610 58 C 7 Y .023116 .076145 .123418 .006970 -.074239 59 C 7 Z .001848 .002242 .010326 .005334 .005315 60 C 7 S .394812 1.837260 -2.042703 -.389191 3.018379 61 C 7 X -.036232 1.406773 .127701 2.152578 1.628172 62 C 7 Y .623348 .246585 1.587359 2.021536 -1.712588 63 C 7 Z .033039 -.008826 .031489 -.012181 -.053902 64 H 8 S .039596 .042777 -.059201 .035730 -.166084 65 H 8 S -.508609 .207933 -.449576 .024732 .907183 66 H 9 S .037530 -.053998 -.103659 .000212 .123696 67 H 9 S -.533026 .037010 .336890 -.001044 -.861956 68 H 10 S -.015361 -.119997 -.063780 -.016707 -.160336 69 H 10 S .704407 -.017956 .255573 .051071 .895242 70 H 11 S -.039519 -.105799 .036758 .001774 .121513 71 H 11 S -.126161 .398516 -.430023 -.076751 -.860183 72 H 12 S -.024372 .004938 .064053 -.063414 -.159767 73 H 12 S -.580300 .085881 -.047300 -.049651 .920541 74 C 13 S -.000843 -.020316 -.027522 .013028 -.001726 75 C 13 S .031545 .029238 -.006102 -.012020 -.015721 76 C 13 X .136123 .095780 .012699 .144042 -.122724 77 C 13 Y -.005165 .048109 -.011714 .041824 .015490 78 C 13 Z .009228 .001315 .005842 .004488 -.009336 79 C 13 S -.225972 .061035 .633736 .165261 .099978 80 C 13 X .102184 .362329 .518163 -.062966 .209583 81 C 13 Y -.255609 .074620 -.795759 -.223602 .092777 82 C 13 Z -.019368 -.041047 .087709 .027468 .004706 83 H 14 S .030448 .052824 .052902 .052198 -.011453 84 H 14 S .106375 -.172815 .175954 .093898 -.062096 85 H 15 S -.018659 -.068517 .048771 -.114562 .042161 86 H 15 S .308949 .288142 .002306 .082845 -.047253 87 H 16 S .039859 .060464 .065903 .073266 -.014889 88 H 16 S .170434 -.115120 .204221 .094956 -.078321 89 H 17 S .038819 -.027710 .015157 -.090302 -.044883 90 H 17 S .042712 .023526 -.184425 -.140954 -.042284 91 H 18 S .029640 -.042862 .031064 -.116625 -.042176 92 H 18 S .275138 .182123 -.209580 -.239113 -.065703 51 52 53 54 55 .8859 .9102 .9160 .9665 .9828 A A A A A 1 C 1 S .005783 -.001289 -.003929 .000198 .027041 2 C 1 S -.021533 .002270 -.037105 .000236 -.124820 3 C 1 X -.078483 .057507 -.353478 .016253 -.417437 4 C 1 Y -.157324 -.029464 .076231 -.013784 -.073680 5 C 1 Z -.021966 -.287755 -.053139 -.060910 .004134 6 C 1 S -.082000 .051213 .271222 .002387 .365877 7 C 1 X .356912 -.020114 .360786 -.008958 .478098 8 C 1 Y -.307612 .069704 .087677 .020461 .021216 9 C 1 Z .051572 .418626 .059354 .046595 .017118 10 C 2 S -.024724 -.000838 -.003258 -.000975 -.063860 11 C 2 S -.003622 .008092 .064893 .004533 -.027682 12 C 2 X .171138 -.056735 .243475 .004308 -.104746 13 C 2 Y .027952 .005592 .021368 -.002490 -.041190 14 C 2 Z -.010303 -.293570 -.043150 .285953 -.009682 15 C 2 S .553395 -.016678 -.242990 .015950 -.253057 16 C 2 X -.028778 .068196 .113441 .012478 .399402 17 C 2 Y 1.751350 .022142 -.460979 .011825 .247605 18 C 2 Z .015665 .034359 -.005122 -.184649 -.003147 19 C 3 S .002334 -.000786 .004224 .002663 .020051 20 C 3 S .018924 -.006712 .038127 -.001084 -.071776 21 C 3 X -.299796 -.005463 .236212 .005348 .399901 22 C 3 Y .150486 -.026313 .147046 -.015728 -.267550 23 C 3 Z -.007772 -.087578 -.013625 .451555 -.027653 24 C 3 S -.289880 -.030539 .094110 -.036969 .176431 25 C 3 X -1.033464 -.025543 .089822 -.036676 -.301486 26 C 3 Y -.050384 .031189 -.373130 .003120 .200991 27 C 3 Z .030756 .079666 .002489 -.296053 .024832 28 C 4 S -.008489 .002355 -.006910 -.002529 .046253 29 C 4 S .005275 -.009176 .047259 .001044 -.040992 30 C 4 X .092357 .030140 -.261964 -.003321 -.076916 31 C 4 Y .155628 -.016593 .075718 -.021227 -.307289 32 C 4 Z .003980 -.061475 .003499 .467265 -.000714 33 C 4 S .334890 -.004126 .081793 .020852 -.253344 34 C 4 X -1.305071 -.053641 .596771 -.028656 .230553 35 C 4 Y -.943270 -.004148 .154163 .010952 .133530 36 C 4 Z .003424 .019372 -.010264 -.300085 -.003735 37 C 5 S .008602 .001131 -.016687 -.000044 -.051618 38 C 5 S .014133 -.005845 .049994 -.000818 .010423 39 C 5 X .014628 .030002 -.279048 .014098 -.045512 40 C 5 Y -.376915 -.000468 .131186 .011238 .024673 41 C 5 Z -.006113 -.058319 .003320 .464966 .004387 42 C 5 S -.385980 -.005952 .181809 -.010989 .099162 43 C 5 X .565977 -.032632 .139185 .008399 -.285828 44 C 5 Y -.905280 -.028469 .249905 -.035329 -.154812 45 C 5 Z -.025309 .047545 .000560 -.290437 -.001099 46 C 6 S -.015076 .001268 .008769 .000767 .054244 47 C 6 S .015932 -.007774 .035284 -.001031 -.050276 48 C 6 X -.196180 .011824 .027920 .025069 -.125692 49 C 6 Y -.038048 .028616 -.200654 -.003968 .241168 50 C 6 Z .003339 -.037868 -.004311 .468293 .009269 51 C 6 S .355930 -.013105 .031635 .011033 -.256449 52 C 6 X 1.595946 .015928 -.423048 .000421 .304753 53 C 6 Y -.726883 -.034810 .455212 -.008697 -.048261 54 C 6 Z -.040733 -.028079 .009562 -.319419 -.002050 55 C 7 S .029457 .002317 -.024039 -.000409 .009401 56 C 7 S -.030709 -.007171 .059587 -.001175 -.070386 57 C 7 X .360789 -.015797 .102622 .007164 .274298 58 C 7 Y .286639 .025258 -.233022 -.004384 .437834 59 C 7 Z .003168 -.288230 -.032803 .338380 .029128 60 C 7 S -.369657 -.020347 .208656 -.002222 .134944 61 C 7 X .468082 .040713 -.445781 .008551 -.120708 62 C 7 Y 1.205427 -.004735 -.026220 .029553 -.165654 63 C 7 Z .009954 .253707 .031969 -.191400 -.024324 64 H 8 S -.088157 .046441 -.294397 .002083 .100352 65 H 8 S -.267833 -.007153 -.017722 -.013607 -.152885 66 H 9 S -.145882 .037051 -.237229 .004105 .261777 67 H 9 S .189230 -.014099 .026839 .000702 -.141471 68 H 10 S -.093818 .038464 -.308888 -.000337 -.074753 69 H 10 S -.055321 -.006160 .110112 -.005821 .169843 70 H 11 S -.083175 .042135 -.297607 -.003958 .245119 71 H 11 S .113679 -.014235 .064406 .006260 -.147992 72 H 12 S -.060433 .035405 -.266838 .013423 .156187 73 H 12 S -.121518 -.008677 .023246 -.006179 -.086125 74 C 13 S .005068 -.000835 .003616 -.000329 -.005922 75 C 13 S -.039913 .007357 -.019889 .001329 .006955 76 C 13 X -.328781 .071595 .047303 .008553 .039205 77 C 13 Y .027158 -.014686 -.255828 -.010732 -.316342 78 C 13 Z -.040102 -.463768 -.045167 -.229033 .038333 79 C 13 S .197781 -.033430 .093902 -.008631 .139376 80 C 13 X .565264 -.117101 -.120117 -.017086 .035111 81 C 13 Y -.212576 .013317 .438813 .022594 .437786 82 C 13 Z .071620 .775650 .067428 .350043 -.065381 83 H 14 S -.030598 .479172 -.093183 .144959 -.162806 84 H 14 S .079845 -.043560 -.017130 -.015176 -.022185 85 H 15 S .286143 -.055717 .096024 .001334 .140477 86 H 15 S -.057660 .010410 -.044766 -.002134 -.006581 87 H 16 S -.067108 -.418020 -.212403 -.144280 -.145892 88 H 16 S .105290 .052614 -.010762 .016938 -.005885 89 H 17 S .067004 -.365332 -.047314 -.056676 .004974 90 H 17 S -.105679 .067491 .022663 .050664 .026976 91 H 18 S .165844 .331875 .038928 .065253 .034491 92 H 18 S -.182951 -.055676 .010156 -.047314 .019396 56 57 58 59 60 .9910 1.0414 1.0529 1.0615 1.0726 A A A A A 1 C 1 S .005217 .038339 .013797 .001881 -.020540 2 C 1 S -.039294 -.101552 -.036415 -.008560 .039612 3 C 1 X -.061745 -.044049 -.082238 -.103853 -.608519 4 C 1 Y .098710 -.108080 -.188131 -.126809 -.036844 5 C 1 Z -.009126 -.027669 .145040 -.132971 .027697 6 C 1 S .411095 .255878 .056913 .017337 -.077755 7 C 1 X .173687 -.032385 .121312 .193986 .978499 8 C 1 Y -.067700 .031529 .320038 .270271 .219231 9 C 1 Z .008473 .108005 -.449670 .282893 -.056200 10 C 2 S .003159 .010117 .004181 .003770 .001017 11 C 2 S .042331 -.099342 -.019389 -.010581 -.147474 12 C 2 X -.129342 -.307869 -.121803 -.067513 -.163808 13 C 2 Y .280213 -.059627 .048896 .015117 -.089937 14 C 2 Z -.011475 -.090490 .390983 -.280913 .032252 15 C 2 S -.228120 .158370 -.183687 -.200547 -.426858 16 C 2 X .211262 .130137 .094266 .111259 .578485 17 C 2 Y -.143669 .325996 -.107010 -.115542 -.201169 18 C 2 Z .001287 .059313 -.179858 .130320 -.051119 19 C 3 S -.062126 -.026491 -.012596 -.004295 -.022897 20 C 3 S -.006792 -.100014 -.011640 -.000807 -.077441 21 C 3 X .197413 -.224209 -.006905 -.005855 .394091 22 C 3 Y .120978 .030208 .028579 .029880 -.045738 23 C 3 Z -.000923 -.096646 .615259 .118388 -.062421 24 C 3 S .290612 .043293 -.030578 -.018315 .014041 25 C 3 X .041948 .083738 -.029317 .021949 -.095572 26 C 3 Y -.050127 .040214 .056407 -.012319 -.149731 27 C 3 Z .001926 .092004 -.577083 -.034388 .037417 28 C 4 S .056008 -.020675 .004202 .001745 .035588 29 C 4 S -.029415 -.036204 -.006502 -.004609 .028089 30 C 4 X .348003 .332308 .062720 .014436 .253103 31 C 4 Y .176106 .308111 .035164 -.019706 .187091 32 C 4 Z .020477 -.006855 .065991 .614822 -.106440 33 C 4 S -.002644 -.170789 -.092210 -.048284 .015776 34 C 4 X .022529 -.441151 -.079021 .016728 .054876 35 C 4 Y -.153198 -.416129 -.138126 -.019264 -.017744 36 C 4 Z -.019950 -.003031 -.022036 -.549402 .106759 37 C 5 S -.001783 .057699 .006160 -.003557 .023342 38 C 5 S -.003722 .025500 .005888 .000999 .054679 39 C 5 X .094917 .118646 .004670 .013233 .089620 40 C 5 Y -.487405 .177154 .002144 .005844 -.181411 41 C 5 Z .019113 .072876 -.438604 .367049 .041061 42 C 5 S .068445 .063855 .095279 .068774 .122261 43 C 5 X -.166502 -.059197 -.055458 -.069016 -.264811 44 C 5 Y .704184 -.435859 -.120815 -.024634 .436455 45 C 5 Z -.005033 -.059464 .354017 -.307476 -.029400 46 C 6 S -.053086 .013537 .004680 .005018 -.007755 47 C 6 S .017150 -.004313 -.004940 -.002519 -.038826 48 C 6 X -.390914 .529748 .080507 -.005500 .287100 49 C 6 Y -.033437 -.119011 -.030794 -.005571 -.076509 50 C 6 Z .035625 .059443 -.504161 -.310186 .105411 51 C 6 S .027388 -.055230 -.067436 -.032303 -.116801 52 C 6 X .041966 -.154432 .050747 .024070 -.510060 53 C 6 Y -.014497 .035653 .088564 .082734 .225434 54 C 6 Z -.023450 -.044009 .420096 .270321 -.102500 55 C 7 S .050203 -.041700 -.007694 -.002322 -.015541 56 C 7 S .031804 -.075066 -.022023 -.012375 -.127784 57 C 7 X -.215882 .079971 .026809 .026088 -.023243 58 C 7 Y -.036977 .085167 -.009366 -.014090 -.093490 59 C 7 Z .022604 .069282 -.122633 -.576367 -.017077 60 C 7 S -.254762 .045200 .189479 .119791 .079093 61 C 7 X -.119865 .165323 .054120 -.028297 -.198666 62 C 7 Y -.053533 .212817 -.015467 -.085040 -.093371 63 C 7 Z -.012164 -.065442 .058295 .498403 .047439 64 H 8 S .199023 -.249863 -.048695 -.014813 -.116053 65 H 8 S -.033487 .004814 .047274 .060536 .045524 66 H 9 S -.208191 .084769 .007858 .013799 -.055901 67 H 9 S .089957 -.018992 -.048142 -.050575 -.025851 68 H 10 S -.035957 .346209 .049624 -.015211 .192145 69 H 10 S .017635 -.086155 .018763 .031952 -.000974 70 H 11 S .153569 -.071945 .020482 -.002605 .182945 71 H 11 S -.129656 .029026 -.036984 -.024169 -.104484 72 H 12 S -.276987 -.125926 -.044495 -.020170 -.225028 73 H 12 S .062208 .049073 .063818 .025354 .025804 74 C 13 S -.016958 -.023047 -.007610 .000496 .036077 75 C 13 S .036623 .055509 .030136 .007534 -.063943 76 C 13 X .357635 .183531 .102600 .033631 -.217881 77 C 13 Y -.302088 -.473501 -.054425 .113545 .530179 78 C 13 Z .059822 .103264 -.230185 .310599 -.091564 79 C 13 S .140278 .094274 -.082976 -.044651 -.017622 80 C 13 X -.498901 -.108403 -.189211 -.108030 .204881 81 C 13 Y .354988 .673838 .090770 -.215693 -.866819 82 C 13 Z -.073923 -.207476 .509651 -.523427 .167214 83 H 14 S -.049316 -.201095 .079345 -.070437 .153935 84 H 14 S -.060444 -.105567 .095944 -.039049 .169448 85 H 15 S -.201644 .089271 .008334 -.025917 .104948 86 H 15 S -.016487 -.039804 -.047288 -.037325 .003197 87 H 16 S -.041186 -.131497 -.125627 .128750 .126641 88 H 16 S -.060925 -.052964 -.100573 .086741 .134218 89 H 17 S -.073235 .011817 .185619 .020809 .000813 90 H 17 S .022800 .014093 .163324 -.043914 .071634 91 H 18 S -.089657 .104701 -.052588 .032673 -.025095 92 H 18 S .023693 .039988 -.029841 .133740 .070347 61 62 63 64 65 1.0803 1.0937 1.1142 1.1215 1.1289 A A A A A 1 C 1 S .025667 .024192 .001042 .009038 .002792 2 C 1 S -.059225 -.049956 .007254 -.011209 -.020029 3 C 1 X -.193207 .128832 -.112557 -.100930 .138050 4 C 1 Y -.643641 -.284465 -.096080 -.113447 -.201493 5 C 1 Z .056642 .003722 -.114575 .232737 .075459 6 C 1 S .100718 -.011509 .007654 .022922 -.037403 7 C 1 X .475268 -.248388 .245518 .219848 -.220397 8 C 1 Y 1.407706 .522316 .287328 .316948 .462520 9 C 1 Z -.139618 -.016510 .301384 -.344523 -.105515 10 C 2 S .018816 .006966 .007270 .009533 -.013238 11 C 2 S .038168 .023156 -.020821 -.039452 .192049 12 C 2 X -.305733 .003269 -.106326 -.156775 .203311 13 C 2 Y .244801 -.336901 -.018795 -.008634 .109584 14 C 2 Z -.020070 -.037622 -.433269 .213946 .000118 15 C 2 S -.767423 -.028034 -.128513 -.079756 -.340790 16 C 2 X .397133 -.174905 .216075 .237461 -.226380 17 C 2 Y -.752219 .171737 -.114358 -.136304 -.354775 18 C 2 Z .032806 .045653 .485518 -.198062 .018183 19 C 3 S -.017151 .026523 -.000536 .000979 -.008612 20 C 3 S .005189 .195283 -.015720 -.058536 .273530 21 C 3 X -.239980 .101542 -.041071 -.121288 .245252 22 C 3 Y .192582 .024386 .026295 .023562 .174858 23 C 3 Z .010205 .024464 .016392 -.549489 -.185319 24 C 3 S -.203947 -.140781 -.057539 -.033183 -.244568 25 C 3 X .223012 -.172793 .082547 .175267 -.234180 26 C 3 Y -.023614 .206847 -.073596 -.066847 .000928 27 C 3 Z -.080345 -.048404 .035302 .674210 .234017 28 C 4 S -.005878 .030973 .001491 -.001131 .011313 29 C 4 S -.075436 .146195 -.040441 -.100675 .343204 30 C 4 X -.109882 -.277263 -.003936 -.021686 -.078493 31 C 4 Y -.094358 -.227262 -.071904 -.122984 .244030 32 C 4 Z -.275252 -.072175 .498649 .220738 .140771 33 C 4 S -.218131 -.109506 .014030 -.022354 -.153256 34 C 4 X .144325 .102853 .033911 .085243 -.033750 35 C 4 Y -.159213 .090646 .083280 .087310 -.210832 36 C 4 Z .303055 .097836 -.708311 -.283370 -.187850 37 C 5 S -.026645 -.005363 -.005327 -.009355 .008990 38 C 5 S -.041846 -.027607 -.051896 -.120136 .371270 39 C 5 X -.038208 .138800 .006052 .098971 -.248031 40 C 5 Y .164652 -.509369 .000529 .006777 -.082532 41 C 5 Z .065869 .022452 -.639885 .312129 .025060 42 C 5 S .268950 .054682 .033738 .081549 -.070699 43 C 5 X -.157141 -.133034 -.011052 -.125523 .092983 44 C 5 Y -.333257 .232516 .026861 -.006101 -.000592 45 C 5 Z -.066713 -.030259 .846859 -.440324 -.024852 46 C 6 S .024697 -.034322 .000501 -.001473 .010006 47 C 6 S .020955 -.169388 -.051738 -.110828 .333378 48 C 6 X -.172558 .237936 -.015172 -.056798 .068695 49 C 6 Y .016254 -.064644 .035668 .078641 -.288065 50 C 6 Z .303060 .074759 .072002 -.557737 -.139573 51 C 6 S -.113374 -.074237 .010326 -.023204 -.106752 52 C 6 X .328467 .053903 -.005629 .101739 -.082366 53 C 6 Y .260038 .154213 .027130 .027647 .245827 54 C 6 Z -.315311 -.088496 -.129238 .795714 .204014 55 C 7 S .003496 -.031284 -.002217 -.000062 -.006140 56 C 7 S .039047 -.162730 -.035855 -.070868 .236622 57 C 7 X .136784 -.225422 -.029027 -.099893 .335461 58 C 7 Y -.119127 -.186361 -.074482 -.080389 -.030496 59 C 7 Z -.075532 -.049853 .502551 .384061 .172687 60 C 7 S .616172 .335545 .085968 .176517 .097980 61 C 7 X -.076617 .332812 -.022586 .077100 -.297182 62 C 7 Y -.299256 .226546 -.003252 .034297 -.230823 63 C 7 Z .115905 .058741 -.590768 -.538183 -.236304 64 H 8 S .087438 -.358695 -.023832 -.034939 .158957 65 H 8 S .186216 .158694 .047554 .044333 -.040014 66 H 9 S .103483 -.399021 -.046304 -.117909 .348813 67 H 9 S -.224558 .097034 -.006027 .020741 -.259351 68 H 10 S -.171468 -.049056 -.078695 -.160833 .401374 69 H 10 S .164550 .048316 .054418 .120250 -.226988 70 H 11 S -.119439 .359604 -.027906 -.096650 .384425 71 H 11 S -.067054 -.154040 .006617 .035107 -.241647 72 H 12 S -.055742 .404799 -.016259 -.030380 .190686 73 H 12 S .162058 -.039467 .012052 .038383 -.063749 74 C 13 S -.020748 -.018356 .001588 -.002500 -.014126 75 C 13 S .081223 .052564 .004317 .015231 .015935 76 C 13 X .348604 .134839 .034796 .067886 .115130 77 C 13 Y .197834 -.102631 .124482 .035696 .060043 78 C 13 Z .050941 .046702 .113494 -.279567 -.052246 79 C 13 S -.326507 -.171033 -.039890 -.071549 -.144065 80 C 13 X -.826130 -.269087 -.118680 -.160140 -.364755 81 C 13 Y -.377817 .233066 -.253253 -.068180 -.026059 82 C 13 Z -.046423 -.091901 -.347655 .461533 .057384 83 H 14 S .038063 -.102703 -.040784 .042808 -.023260 84 H 14 S .056819 -.024093 -.051358 .114944 .014255 85 H 15 S -.169921 .020778 -.027739 .006834 -.146360 86 H 15 S -.218113 -.119008 -.046753 -.057320 -.088420 87 H 16 S .040924 -.077020 .106637 -.045866 -.030090 88 H 16 S .051334 -.014938 .127277 -.054853 -.002963 89 H 17 S .232704 .123298 -.122112 .038917 .008695 90 H 17 S .245521 .078916 .027187 .173280 .095038 91 H 18 S .178780 .121196 .192677 .111313 .055961 92 H 18 S .287554 .117715 .091580 -.008837 .055818 66 67 68 69 70 1.1898 1.2188 1.2589 1.2945 1.3184 A A A A A 1 C 1 S -.003106 -.041929 .000293 -.000407 -.001970 2 C 1 S .025597 -.025361 -.019067 -.080834 -.020599 3 C 1 X -.043036 .223790 -.019210 -.006633 -.024916 4 C 1 Y .002480 -.434269 -.065833 .105948 .069921 5 C 1 Z -.299218 .044327 -.801125 .014879 .062346 6 C 1 S -.035179 -.014710 .117020 .780679 .025350 7 C 1 X .092915 -.490177 .175234 .535564 .173483 8 C 1 Y .040602 .507525 .175094 -.220837 -.206145 9 C 1 Z .562668 -.044793 1.987888 -.019751 -.053206 10 C 2 S .000251 .010200 -.000777 .004774 .000517 11 C 2 S .017224 -.315951 .021890 -.041311 -.009275 12 C 2 X -.012836 .347209 -.010467 -.199330 .029377 13 C 2 Y -.006511 .166778 -.043478 -.182018 -.116384 14 C 2 Z -.337289 -.037789 .611425 .017037 .013859 15 C 2 S -.078313 -.215539 -.086162 1.234248 -.084256 16 C 2 X .034021 -.467455 .164941 1.638684 -.058806 17 C 2 Y -.024024 -.420719 .073963 .928711 .497156 18 C 2 Z .636030 .073008 -1.357833 -.041878 -.014577 19 C 3 S .000273 .000055 .000515 .013080 .023178 20 C 3 S .012476 -.169225 .009998 .015162 -.063912 21 C 3 X .016120 .143361 .000046 .114890 .205872 22 C 3 Y -.000445 -.261691 -.003495 .433749 .480382 23 C 3 Z .472364 -.004196 -.198906 .019137 .017622 24 C 3 S .034548 -.113408 -.074927 -1.214907 -.082997 25 C 3 X .000573 -.380348 -.034986 -.732875 -.776160 26 C 3 Y .023024 .345616 -.073710 -1.754684 -1.160962 27 C 3 Z -.870522 -.010350 .617599 -.041212 -.022370 28 C 4 S .001192 -.004361 -.000566 -.017198 -.022832 29 C 4 S .009261 -.079144 -.004199 -.003759 .043068 30 C 4 X -.032981 .119069 .001553 .400846 .387609 31 C 4 Y .020828 -.040028 .003145 -.381304 -.306517 32 C 4 Z -.456016 -.010880 .010708 -.033311 -.027622 33 C 4 S -.041334 .278831 .075611 1.541316 .366375 34 C 4 X .093513 -.356078 -.042207 -1.568462 -1.061702 35 C 4 Y -.049413 -.038273 .013986 1.521822 .707425 36 C 4 Z .893917 .028657 -.208692 .096024 .054930 37 C 5 S -.001421 .007817 .000625 .014936 -.001795 38 C 5 S .009318 -.069790 -.006333 .002530 .003588 39 C 5 X .015321 -.009241 -.012487 -.569011 .038071 40 C 5 Y -.003981 -.013578 .000005 -.121781 .009700 41 C 5 Z .375681 .016832 -.112805 .030358 -.002405 42 C 5 S .043972 .090769 -.009231 -1.518883 .051752 43 C 5 X -.095767 .226514 .056252 2.278058 -.109972 44 C 5 Y .018950 -.001333 .019003 .466292 -.032491 45 C 5 Z -.819053 -.042729 .197738 -.087553 .001815 46 C 6 S .000744 -.003738 -.000107 -.014816 .024406 47 C 6 S .010187 -.084091 -.006929 .002565 -.046817 48 C 6 X -.029718 .142712 .006378 .152050 -.218591 49 C 6 Y -.012771 .068834 .006628 .534322 -.486548 50 C 6 Z -.445663 -.026780 -.071327 -.003687 .003538 51 C 6 S -.062007 .360722 .085901 1.590981 -.398803 52 C 6 X .037543 -.290579 -.057977 -.631448 .643981 53 C 6 Y .061624 -.109618 -.034306 -2.140358 1.238374 54 C 6 Z .875600 .058659 -.038447 .002120 -.006992 55 C 7 S .000334 .008134 .000471 .009665 -.021940 56 C 7 S .011112 -.227445 -.009676 -.012049 .038062 57 C 7 X .005295 .119595 .020577 .333291 -.366967 58 C 7 Y -.026341 .273366 -.007528 -.266368 .340711 59 C 7 Z .449658 .044833 .036976 -.017811 .006575 60 C 7 S .036059 .267813 -.081965 -1.716963 .121835 61 C 7 X .005048 -.369889 -.101197 -1.318422 1.142364 62 C 7 Y -.015489 -.459593 .029909 1.418802 -.733639 63 C 7 Z -.836265 -.078363 .303669 .051403 -.014775 64 H 8 S .026119 -.225533 -.004214 .066874 -.342573 65 H 8 S .006985 .149681 -.032803 -.799202 1.010533 66 H 9 S .012157 -.162101 -.007415 -.199756 .388864 67 H 9 S -.036489 .189737 .017600 1.090319 -1.033089 68 H 10 S .009649 -.032777 -.010430 .187919 -.027276 69 H 10 S .018687 -.093689 -.016549 -1.133793 .078544 70 H 11 S .006427 -.121163 -.005924 -.234236 -.370648 71 H 11 S -.031862 .182810 .010327 1.100061 .953588 72 H 12 S .010737 -.222890 -.001172 .201833 .354220 73 H 12 S -.004888 .253780 -.038105 -.975581 -1.036351 74 C 13 S .004315 -.051077 -.004901 -.010627 -.012497 75 C 13 S -.003793 -.029748 -.000066 -.016070 .038828 76 C 13 X -.007264 -.034638 .046059 -.069370 .160638 77 C 13 Y .052558 .191193 .106157 -.046000 .223672 78 C 13 Z .143944 -.018577 .494584 -.023637 .030437 79 C 13 S .017329 -.020718 .093565 .186794 .130153 80 C 13 X .016168 -.398277 -.098345 .022713 -.204808 81 C 13 Y -.157020 .056013 -.273419 -.065744 -.332320 82 C 13 Z -.486988 -.050041 -1.194132 .030014 -.022586 83 H 14 S -.055267 -.321400 .141194 -.004720 -.125484 84 H 14 S -.118278 .039100 -.579168 -.010211 .141948 85 H 15 S -.009015 -.497250 -.045845 -.281867 .104873 86 H 15 S -.001224 .024616 -.086843 .212668 -.307444 87 H 16 S .131225 -.292669 -.185744 .053824 -.179372 88 H 16 S .141636 .038969 .684821 -.066225 .218167 89 H 17 S -.166450 -.386246 -.030248 -.054180 -.102343 90 H 17 S -.072289 .224325 -.741263 -.013177 .070929 91 H 18 S .164301 -.381444 .022809 -.025244 .009698 92 H 18 S .067154 .226746 .726786 -.085193 -.106155 71 72 73 74 75 1.3367 1.3570 1.3636 1.4048 1.4143 A A A A A 1 C 1 S -.006596 .003257 .005354 .039385 .019597 2 C 1 S -.111697 -.069675 -.070880 -.144047 -.094280 3 C 1 X -.138650 -.034798 .010656 -.130753 .002029 4 C 1 Y .156116 .249265 .076247 .245841 .121040 5 C 1 Z .082120 .321831 -.572612 .020009 -.038240 6 C 1 S .760569 .220963 .257640 .078970 .094273 7 C 1 X 1.040535 .516950 .317644 .769694 .140256 8 C 1 Y -.560113 -.841310 -.360982 -.494972 -.222561 9 C 1 Z -.029842 -.277883 .679726 .101563 -.676479 10 C 2 S .005395 -.001066 -.004071 -.001267 -.004538 11 C 2 S -.025522 .078334 .060425 .067367 .039265 12 C 2 X -.095025 .034802 -.003314 .101986 -.020275 13 C 2 Y -.312264 -.310651 -.177050 -.270152 .039145 14 C 2 Z .066874 .088027 -.098952 .074705 -.282192 15 C 2 S -.140414 -.209062 -.102169 -1.071163 -.262711 16 C 2 X 1.067473 -.196508 .093504 -.515356 .002309 17 C 2 Y 1.522997 1.738678 .978762 1.028310 .113846 18 C 2 Z -.132515 -.114441 .048125 -.166163 .758459 19 C 3 S .019583 -.005787 .000002 -.015062 .009420 20 C 3 S -.048621 .028409 .020359 .090825 -.073432 21 C 3 X .084972 -.044569 .029400 -.109650 .083496 22 C 3 Y .282602 -.080733 -.004583 -.365792 .147563 23 C 3 Z .025039 .054689 -.045763 .000842 -.004059 24 C 3 S .306347 .682176 .199539 .612903 .019343 25 C 3 X -.710031 -.584449 -.483870 -.160610 -.378841 26 C 3 Y -.490185 .628855 .139776 1.104343 -.125236 27 C 3 Z .011496 -.019776 .073920 .066023 -.197859 28 C 4 S .005724 .011701 .002295 .003154 .010961 29 C 4 S -.057779 -.077136 -.029728 -.039254 -.078942 30 C 4 X -.028113 -.071922 .040507 -.062905 -.022982 31 C 4 Y .320710 .341885 .140166 .032914 .251885 32 C 4 Z -.001900 -.016075 .028855 -.004124 .021478 33 C 4 S -.073664 -.068367 .021347 -.151404 -.020631 34 C 4 X -.051754 -.072966 -.267078 .114006 -.235122 35 C 4 Y -1.050129 -1.065636 -.507083 -.367141 -.715296 36 C 4 Z -.021407 .019249 -.059984 -.017875 .053293 37 C 5 S -.026812 .002482 -.001875 .016236 .000218 38 C 5 S .060379 -.012499 .004960 -.120942 -.008939 39 C 5 X .582855 -.117396 .022321 -.334889 -.057068 40 C 5 Y .192346 .181816 .105644 -.043751 .193605 41 C 5 Z -.033300 .000223 -.002485 .000488 .053286 42 C 5 S .463481 -.038737 -.009216 .270001 .099029 43 C 5 X -1.310072 .381211 .055994 .538933 .180512 44 C 5 Y -.635685 -.847150 -.500880 -.216161 -.757931 45 C 5 Z .062015 -.017609 .015438 .005559 -.141499 46 C 6 S .003398 -.012880 -.002772 .011890 -.008708 47 C 6 S -.023682 .084139 .025949 -.073147 .058446 48 C 6 X .010048 -.127498 -.086614 -.233247 -.065270 49 C 6 Y -.116813 .348486 .085493 -.131443 .222206 50 C 6 Z .004368 .005288 .015777 .011251 -.030174 51 C 6 S .142535 .222349 .169793 .041847 .114934 52 C 6 X -.057641 .548488 .337488 .711799 .412454 53 C 6 Y .300028 -1.031257 -.349010 .246950 -.411117 54 C 6 Z -.032778 -.044185 -.037060 -.054805 .173001 55 C 7 S .018374 .002616 .005624 -.009101 -.012163 56 C 7 S -.139528 .036855 -.028668 -.116226 .060350 57 C 7 X .339206 .011974 .045029 -.152049 -.118320 58 C 7 Y -.144086 -.044425 -.025687 .179307 .219059 59 C 7 Z -.036882 -.038263 -.024601 -.033897 .149902 60 C 7 S -.797060 -.827699 -.415693 .068329 -.017674 61 C 7 X -.672211 .234090 .041253 .681551 .277787 62 C 7 Y .807268 .836216 .490445 -.221095 -.234472 63 C 7 Z .102858 .100052 .025885 .098121 -.446854 64 H 8 S .117513 -.037812 -.036958 -.388807 -.248906 65 H 8 S -.581430 -.068287 -.064910 .766664 .455678 66 H 9 S .049656 -.157264 -.012856 .138365 -.192147 67 H 9 S -.199434 .587094 .127250 -.398064 .353484 68 H 10 S -.480751 .037200 -.048350 .262911 -.004307 69 H 10 S 1.163868 -.133826 .080390 -.600334 -.016729 70 H 11 S .077877 .156010 .024422 -.017612 .157965 71 H 11 S -.461037 -.562353 -.139694 -.153585 -.381399 72 H 12 S .355780 .022909 .060243 -.237074 .145656 73 H 12 S -.788124 .100786 -.116461 .711945 -.315070 74 C 13 S -.028704 -.023789 -.015814 -.033837 -.019436 75 C 13 S -.012775 -.004382 .009618 .101990 .088774 76 C 13 X -.147462 .508713 .285653 -.044391 -.087228 77 C 13 Y -.083545 .456261 .180592 -.025048 .089806 78 C 13 Z -.004502 .183048 -.644738 -.085732 .230246 79 C 13 S .512639 .517851 .260843 .409108 -.021310 80 C 13 X .061922 -.616567 -.367627 -.149081 .078297 81 C 13 Y -.243058 -.836445 -.384309 -.526115 -.163851 82 C 13 Z .000572 -.265370 .841632 .077626 .242624 83 H 14 S -.013643 -.304223 -.642193 -.008693 .489160 84 H 14 S -.063965 .310378 1.132819 .075160 -.364619 85 H 15 S -.641802 .308092 .116991 -.732936 -.215439 86 H 15 S .461377 -.917728 -.455047 .434650 .193794 87 H 16 S .068992 -.441091 .239983 .271702 -.591697 88 H 16 S -.091305 .775294 -.528700 -.241596 .483648 89 H 17 S -.205393 -.372402 .445974 .250547 .747129 90 H 17 S .085741 .314344 -.916714 -.260529 -.465573 91 H 18 S -.003233 .280680 -.420517 .533310 -.369895 92 H 18 S -.210877 -.713480 .611624 -.527681 .066072 76 77 78 79 80 1.4322 1.4516 1.4755 1.5090 1.5756 A A A A A 1 C 1 S -.032555 -.037675 -.033452 .004445 -.005891 2 C 1 S .235282 .184104 .182954 -.010073 -.103396 3 C 1 X -.176512 -.179441 -.369444 -.057919 .271307 4 C 1 Y -.279283 -.229600 .154175 -.081337 -.026902 5 C 1 Z -.037837 .035827 -.017253 -.018300 .006468 6 C 1 S -.520288 -.069716 -.132231 -.062268 .872757 7 C 1 X .045925 .574479 1.214356 .084427 -.282825 8 C 1 Y .535440 -.194104 -.696274 -.033771 .324533 9 C 1 Z .335870 -.370459 -.075670 .122749 -.042110 10 C 2 S .009751 .010693 .004962 -.007732 .004402 11 C 2 S -.087200 -.014019 .081750 .189212 -.281795 12 C 2 X .019075 .116731 -.165905 -.256649 -.309875 13 C 2 Y .099779 -.529975 .026814 .070289 -.052343 14 C 2 Z .111109 -.094153 -.031703 -.004104 -.003874 15 C 2 S .235708 -.064059 .158779 .790059 -.753285 16 C 2 X -.194018 -.367056 .856547 .617335 .873892 17 C 2 Y -.271899 2.440677 -.213279 .050724 .127013 18 C 2 Z -.307147 .307752 .062003 -.029251 .012800 19 C 3 S .016044 -.016500 -.002630 -.002454 .016758 20 C 3 S -.108015 .231420 .012078 .098711 -.362516 21 C 3 X -.019795 -.070788 -.596248 -.017974 .228102 22 C 3 Y .328280 -.349408 .184936 -.118336 -.003713 23 C 3 Z -.011565 -.012679 .019474 .011410 -.006273 24 C 3 S .041485 .262890 1.141965 -.965191 -.566918 25 C 3 X .037232 -.925903 2.224827 -.050646 -1.345925 26 C 3 Y -.454439 1.221506 -.654026 .101294 .231194 27 C 3 Z .105777 -.020797 -.077907 -.015261 .023689 28 C 4 S .017398 -.006473 .007916 .003233 .010390 29 C 4 S -.117620 .057079 -.185231 .047536 -.505354 30 C 4 X -.129092 .227424 -.509986 .136726 -.132404 31 C 4 Y .330955 .002076 -.126304 -.017238 .388939 32 C 4 Z .014687 .000172 .010099 -.006150 .013132 33 C 4 S -.318088 -.475966 .195132 -.655875 1.663612 34 C 4 X -.119784 -1.008232 2.324230 -.879561 -.584431 35 C 4 Y -.769001 -.782143 1.306895 -.285210 -1.273668 36 C 4 Z -.061592 .026987 -.015340 .021434 -.015212 37 C 5 S .007210 .005073 .012854 .006724 .011998 38 C 5 S -.047490 -.047945 -.128178 -.064887 -.621070 39 C 5 X -.215451 -.138317 -.100379 -.114402 -.514241 40 C 5 Y .302695 .120313 -.440542 .205684 -.111750 41 C 5 Z -.008430 .022655 .004403 .004786 .017907 42 C 5 S -.131170 -.029520 -.098082 -.232396 2.148500 43 C 5 X .436072 .454353 -.288868 .396599 1.175500 44 C 5 Y -1.257383 -1.373127 2.305368 -1.451964 .296481 45 C 5 Z .024065 -.076188 .020628 -.021399 -.043570 46 C 6 S -.008340 .013227 .007441 .006269 .010829 47 C 6 S .079338 -.118093 -.033357 -.187746 -.497525 48 C 6 X -.245637 -.354789 .177287 -.283035 .063987 49 C 6 Y .296934 -.180836 -.119578 -.169976 -.370459 50 C 6 Z .016615 -.007406 -.006443 .016354 -.004777 51 C 6 S -.229648 .301522 -.427966 .327037 1.364144 52 C 6 X 1.312195 1.744258 -1.549499 1.728879 -1.037995 53 C 6 Y -.575880 -.145607 .362788 .021124 .870595 54 C 6 Z -.094656 .035198 .050937 -.068698 .034102 55 C 7 S -.023963 .012312 .001899 .001057 .015403 56 C 7 S .120348 -.177916 .057024 .111108 -.286938 57 C 7 X -.417133 .020338 .064789 -.242593 .074379 58 C 7 Y .191163 -.399539 .157741 -.450551 .079179 59 C 7 Z -.035894 .053851 .010468 -.032407 .001735 60 C 7 S .551005 -.096353 -.925109 .879241 -.523124 61 C 7 X 1.277350 .884692 -.695851 .873695 -.720178 62 C 7 Y -.205640 1.757383 -.514412 1.510038 -.818306 63 C 7 Z .134838 -.161194 -.035737 .065198 -.010048 64 H 8 S -.351239 .007882 .051236 .251263 .335461 65 H 8 S .918672 -.395283 .028071 -.896682 -.187350 66 H 9 S -.174827 .186116 .247648 -.005241 .059466 67 H 9 S .338088 -.479377 -.148491 -.396445 -.646983 68 H 10 S .186369 .107290 .234386 .133743 -.150776 69 H 10 S -.265557 -.198915 -.389896 -.155607 -.971843 70 H 11 S .346830 -.074447 .043221 .190439 .045702 71 H 11 S -.619052 .226793 -.468583 .131748 -.684752 72 H 12 S .308683 .030825 .039795 .064258 .238055 73 H 12 S -.591888 .478581 -.233717 .159623 -.262524 74 C 13 S .021816 .027757 -.028926 -.056849 .016724 75 C 13 S -.018637 -.205844 .071460 .408021 -.116350 76 C 13 X -.145993 .192435 .013201 -.576041 .014154 77 C 13 Y -.234317 -.181035 .092841 .050092 .012542 78 C 13 Z -.110889 .101257 -.023647 -.016033 .009058 79 C 13 S -.055931 .593664 .581262 -.831793 -.185334 80 C 13 X .169965 -.348702 .163328 1.250544 -.134045 81 C 13 Y .369941 .079134 -.471776 .157744 .205732 82 C 13 Z -.046980 .126450 .210599 -.047046 -.052480 83 H 14 S .030030 .429826 -.101078 -.534057 .039851 84 H 14 S -.146521 -.397519 .196286 .445880 -.074212 85 H 15 S -.035538 .089921 -.173584 -.131872 .140252 86 H 15 S .288333 -.289973 .075988 .904433 -.148791 87 H 16 S .451752 -.003623 -.253777 -.515588 .050542 88 H 16 S -.581404 -.077368 .198172 .538403 -.058351 89 H 17 S -.442669 -.148624 -.228615 -.052830 .023306 90 H 17 S .460149 .306626 .161013 .001546 -.059337 91 H 18 S -.130005 -.613995 -.497483 .020518 .029360 92 H 18 S .517096 .450046 .327970 .037671 -.084901 81 82 83 84 85 1.6137 1.6247 1.7298 1.7655 1.8026 A A A A A 1 C 1 S .010406 .006343 -.005222 .003662 -.018918 2 C 1 S -.236927 -.114656 .033586 -.140887 .229455 3 C 1 X .138195 .043932 .035738 -.046289 .161510 4 C 1 Y .056333 -.277163 -.001925 -.091093 .026163 5 C 1 Z -.016356 .003993 .001163 .000586 -.001202 6 C 1 S .293509 .185677 .261002 .116959 .701346 7 C 1 X -.466959 .055229 .101753 .283052 .314312 8 C 1 Y -.183524 -.077877 .017759 -.303337 .083826 9 C 1 Z .030526 -.059199 -.017911 -.041984 -.037226 10 C 2 S -.012733 .002813 -.017447 .005492 -.004856 11 C 2 S -.338786 .100958 .019911 .058538 -.642379 12 C 2 X .251271 .085128 .025247 .182714 -.525091 13 C 2 Y .030218 -.443255 -.013429 -.478560 -.190218 14 C 2 Z -.012372 -.022765 -.006143 -.016479 .004301 15 C 2 S 2.514682 -.129147 1.856038 -.341448 1.238785 16 C 2 X .251060 -.810234 1.073156 -.651759 2.077756 17 C 2 Y .392501 3.304401 .419128 1.783206 .896149 18 C 2 Z .019772 .108086 .010197 .060759 -.017368 19 C 3 S .011711 -.014284 .013177 -.007294 .008270 20 C 3 S -.613729 .033339 -.081013 -.143107 -.419218 21 C 3 X .063226 .320520 -.156556 -.099395 -.032235 22 C 3 Y .369657 .119168 .047002 .329894 -.026791 23 C 3 Z .007724 -.001969 .008508 .010707 .000120 24 C 3 S 1.240017 1.876031 -1.453647 1.451242 .199898 25 C 3 X .442433 -2.204349 -.136707 -.601712 -.163522 26 C 3 Y -1.806579 .393223 -1.578055 -1.534506 -.876482 27 C 3 Z -.050219 .040474 -.058174 -.033109 -.015260 28 C 4 S .008397 -.005298 -.016635 -.003132 -.011914 29 C 4 S -.286649 -.252898 .380433 .385304 .608056 30 C 4 X -.228433 -.236530 .204519 .007931 -.252869 31 C 4 Y -.175217 .247225 -.004396 -.209064 -.001249 32 C 4 Z .002082 .014586 -.014981 -.008821 .004321 33 C 4 S .251125 2.107169 .866880 -.719222 -.132465 34 C 4 X .800592 .860079 -1.968312 -.727886 .346866 35 C 4 Y 1.376218 -.935360 1.701174 1.186835 .352821 36 C 4 Z .009716 -.051056 .119591 .054900 .000034 37 C 5 S .017347 -.001498 .017056 -.000043 -.006480 38 C 5 S -.099700 .037192 -.459905 -.066920 1.010341 39 C 5 X .229893 .072170 -.206228 -.057503 -.184780 40 C 5 Y .050797 -.253924 -.053341 .278253 -.009609 41 C 5 Z -.004269 -.004635 .019648 .006486 .003242 42 C 5 S -2.065099 .030541 -.602343 .208755 -1.728726 43 C 5 X -.573084 -.403033 3.051942 .040466 .489637 44 C 5 Y -.138827 1.238838 .730448 -.512552 .010831 45 C 5 Z .015596 .027722 -.126677 -.013223 -.009299 46 C 6 S .009512 .006161 -.015456 .006249 -.007528 47 C 6 S -.276914 .306926 .380798 -.439702 .396076 48 C 6 X -.273556 .121294 .196546 .122246 -.202309 49 C 6 Y .080670 .355289 .105176 -.172734 -.084558 50 C 6 Z .005983 .000830 -.011325 -.000685 .002686 51 C 6 S -.054981 -2.479545 .738334 .508331 -.020557 52 C 6 X 1.466241 -.251196 -1.023409 .103069 .602529 53 C 6 Y -1.000132 -1.071265 -2.419285 1.555473 -.067535 54 C 6 Z -.036276 .004122 .034678 .009311 -.012279 55 C 7 S .013950 .007039 .014509 .002467 .012528 56 C 7 S -.531248 .184897 -.069765 .323332 -.541220 57 C 7 X .117550 -.456420 -.144275 -.119054 -.095875 58 C 7 Y -.376765 -.055200 -.108686 .335030 .088939 59 C 7 Z -.001537 .004882 .005995 .006196 .003253 60 C 7 S .947873 -1.913595 -1.611632 -1.450234 -.062274 61 C 7 X .135321 2.229781 -.623403 1.545716 .018818 62 C 7 Y 2.203148 1.244529 1.470930 -1.433602 .636082 63 C 7 Z .011934 -.034611 .000504 -.047806 .005285 64 H 8 S -.192404 .349765 -.260547 .638543 -.035993 65 H 8 S -.962222 .234222 -.379844 .939770 -.262472 66 H 9 S .352654 .467771 .642980 -.443123 -.068395 67 H 9 S -.077540 .593562 .835620 -.625232 -.001386 68 H 10 S .498540 .014080 -.811183 .007604 -.052157 69 H 10 S .179235 .051182 -1.042917 -.004407 .103782 70 H 11 S .306354 -.531634 .624915 .423908 -.033694 71 H 11 S -.110806 -.575001 .824315 .590538 .085203 72 H 12 S -.356663 -.262043 -.304899 -.574542 -.227621 73 H 12 S -.836728 -.149202 -.369225 -.696746 -.341075 74 C 13 S .003978 -.008489 -.001236 -.003137 -.003110 75 C 13 S -.075649 .064341 .037424 -.092406 .219075 76 C 13 X .027620 -.152605 -.022946 .041364 -.037123 77 C 13 Y -.022711 -.093415 -.007542 -.020808 -.002887 78 C 13 Z .025711 .001889 .005618 -.013266 .002019 79 C 13 S -.021663 -.190803 -.084229 .353914 -.425035 80 C 13 X .015680 .236006 .063421 -.117778 .137553 81 C 13 Y .180065 .138691 .028916 -.130343 .023623 82 C 13 Z -.063909 .029337 -.006538 .082971 .009802 83 H 14 S .001730 -.059547 -.005733 .015020 -.007296 84 H 14 S -.057329 .045330 .006583 .003242 .095456 85 H 15 S .102941 -.062067 .010876 -.075850 .037436 86 H 15 S -.090711 .233769 .051705 -.087012 .158032 87 H 16 S -.059141 -.089440 -.025733 .011864 -.032436 88 H 16 S .084451 .060380 .043147 -.078072 .125722 89 H 17 S .095307 .037503 -.018275 .007534 -.026536 90 H 17 S -.276579 -.027671 .024145 -.063293 .071688 91 H 18 S .071796 -.008298 -.025019 -.045718 -.053329 92 H 18 S -.230193 -.036959 .017233 -.067927 .074568 86 87 88 89 90 1.8260 1.8870 2.0637 2.1733 2.2195 A A A A A 1 C 1 S .001959 -.040135 -.004856 -.010753 .009580 2 C 1 S -.048549 .688507 -.708568 -.255950 .316968 3 C 1 X -.002168 .344405 .050000 .086460 -.060280 4 C 1 Y -.043223 -.072475 -.044372 .036890 .021811 5 C 1 Z -.002870 .038332 .004685 -.009523 -.000454 6 C 1 S .104728 .952663 1.371211 1.302498 -.797970 7 C 1 X .153049 .815431 1.010306 .483206 .064063 8 C 1 Y -.132625 .696837 -.256758 -.107412 -.333918 9 C 1 Z -.004974 -.158717 .061213 .024307 -.025386 10 C 2 S .002395 -.014951 .010001 -.032647 .002560 11 C 2 S -.084011 1.085047 .459998 -1.037473 .021734 12 C 2 X .023284 -.506113 -.259382 -.371249 .086335 13 C 2 Y -.247129 -.184297 .084255 -.061047 .057700 14 C 2 Z -.004996 .011074 .000586 .003726 .001390 15 C 2 S .034759 -1.378869 -.807172 3.436802 -.307764 16 C 2 X -.163885 3.238677 1.468556 2.873519 -1.012434 17 C 2 Y 1.194463 1.014106 .082449 .887177 1.219823 18 C 2 Z .023329 -.035368 -.036174 -.049446 .038771 19 C 3 S .005212 .007202 -.000828 .013723 -.034053 20 C 3 S -.931714 .019294 -.158687 .499403 -1.121805 21 C 3 X -.047327 .303826 -.117602 .175567 .019200 22 C 3 Y -.195954 .059506 -.054377 .025163 -.210843 23 C 3 Z -.001683 -.004789 .011368 -.000307 -.005183 24 C 3 S 1.463993 -1.045528 .120434 -1.553154 3.891258 25 C 3 X -.335913 -1.798232 .393759 .110884 .395452 26 C 3 Y .384273 -1.693142 -.141539 -1.188901 2.132407 27 C 3 Z .010491 -.000723 -.028053 -.023631 .038411 28 C 4 S .005290 -.009583 .000639 .015883 .025622 29 C 4 S -.806315 -.170152 .200079 .675735 .905693 30 C 4 X .092197 -.109689 -.050957 -.239099 -.022866 31 C 4 Y -.226223 -.056087 .042175 -.027599 .223219 32 C 4 Z -.006037 .001957 -.001672 .005289 .006193 33 C 4 S 1.098968 1.672688 -.144243 -1.824500 -2.774629 34 C 4 X -.260505 -.619741 .281933 .640140 1.372975 35 C 4 Y .710867 .231720 .198444 -.980743 -1.302288 36 C 4 Z .019307 .009781 .009633 -.035606 -.052593 37 C 5 S -.000265 .006262 .008983 -.025577 .000242 38 C 5 S .126572 -.236107 .420752 -1.080955 .058880 39 C 5 X -.013700 .141927 -.069762 .227728 .032317 40 C 5 Y -.076245 .048739 -.049118 .024020 -.218372 41 C 5 Z -.000686 -.002682 .001453 -.007274 -.003959 42 C 5 S -.160749 -.263782 -1.255703 2.947283 -.072549 43 C 5 X -.014593 -.209378 .607090 -1.981063 .183548 44 C 5 Y .459415 -.042374 .042469 -.506662 -.323136 45 C 5 Z .005869 .008603 -.016075 .048137 -.008300 46 C 6 S -.007020 -.008588 -.007173 .009034 -.026327 47 C 6 S .932983 -.097788 -.192318 .452107 -.999637 48 C 6 X -.015429 -.104034 -.058683 -.243799 -.006589 49 C 6 Y -.265844 -.027941 .030736 -.027875 .224926 50 C 6 Z -.003273 .002190 .002753 .005708 .000994 51 C 6 S -1.255965 1.406318 .980875 -1.186377 2.776649 52 C 6 X .050056 -.389259 .118094 .011869 -.712829 53 C 6 Y .780349 -.215954 -.692156 .715132 -1.746093 54 C 6 Z .009434 .000291 -.016670 .000165 -.005373 55 C 7 S -.005396 .007444 .001621 .019686 .029616 56 C 7 S .854842 .139080 .094925 .745475 .976515 57 C 7 X .064499 .269132 -.146612 .184577 .072849 58 C 7 Y -.141925 .133912 -.046919 -.000517 -.184691 59 C 7 Z -.003454 -.001416 -.005269 -.004543 -.002786 60 C 7 S -1.375331 -1.434255 -.406061 -2.411084 -3.221334 61 C 7 X .318907 -1.914090 -.359390 -.694140 -.983855 62 C 7 Y .482238 .618552 .532245 1.570142 1.177514 63 C 7 Z .001078 .035418 .029123 .039403 .026701 64 H 8 S .001425 -.408752 -.142283 -.152824 -.126312 65 H 8 S .179675 -.360210 -.150510 -.339543 -.114715 66 H 9 S -.155043 -.052617 .077760 -.060398 .192887 67 H 9 S -.074272 -.010662 .083762 -.115636 .337247 68 H 10 S -.019388 .096525 -.035023 .231782 -.021224 69 H 10 S -.003464 .119140 -.086006 .367155 -.023697 70 H 11 S .144050 -.000652 .000796 -.114654 -.196136 71 H 11 S .077235 .060312 -.022635 -.202927 -.334103 72 H 12 S .004522 -.467048 .009466 -.111392 .182642 73 H 12 S -.113362 -.642207 -.078262 -.222478 .317606 74 C 13 S -.001055 .002395 -.024712 -.006026 -.000947 75 C 13 S -.073825 -.002534 -1.709856 -.301409 .254211 76 C 13 X .006511 -.023586 -.132441 -.050189 .112746 77 C 13 Y -.011032 .024917 .048505 .013479 -.009966 78 C 13 Z -.003659 .010412 -.008975 -.006539 .000082 79 C 13 S .209077 -.101845 3.219489 .524305 -.130274 80 C 13 X -.048724 -.103281 .184479 .119793 -.189499 81 C 13 Y -.055715 -.050260 -.069870 .018401 -.248397 82 C 13 Z .025399 -.011836 .001917 .011347 .053565 83 H 14 S .002970 .025632 -.174824 -.040064 .038485 84 H 14 S -.015747 -.023012 -.603245 -.093022 .136664 85 H 15 S -.041553 -.014613 -.169983 -.012723 -.047630 86 H 15 S -.041067 .013737 -.469051 -.022892 -.072679 87 H 16 S .005129 .047931 -.160622 -.052319 .036730 88 H 16 S -.043797 -.046368 -.611468 -.082953 .096525 89 H 17 S .015338 -.101683 -.065036 -.030570 .039592 90 H 17 S -.038220 .524019 -.234790 -.170640 .070672 91 H 18 S -.000767 -.075970 -.054495 -.049312 .009761 92 H 18 S -.030073 .367208 -.225425 -.126481 .057519 91 92 2.5859 2.7821 A A 1 C 1 S -.135612 .009596 2 C 1 S -1.947083 -.012779 3 C 1 X .114026 -.144794 4 C 1 Y -.045445 -.032086 5 C 1 Z .017497 .004328 6 C 1 S 6.616824 -1.513464 7 C 1 X .504844 -.437961 8 C 1 Y 1.270409 -.212225 9 C 1 Z -.169569 .022967 10 C 2 S .045419 .091751 11 C 2 S .557321 .950131 12 C 2 X -.221870 .193004 13 C 2 Y -.012561 .051004 14 C 2 Z .003964 -.003410 15 C 2 S -2.259551 -7.142943 16 C 2 X 3.151453 -5.054708 17 C 2 Y .086819 -1.287457 18 C 2 Z -.032970 .076933 19 C 3 S .001682 -.087394 20 C 3 S -.014294 -1.020393 21 C 3 X .008165 -.034359 22 C 3 Y -.046156 -.073958 23 C 3 Z -.004026 -.003081 24 C 3 S -.769079 7.367319 25 C 3 X -.418419 1.451976 26 C 3 Y -.753493 4.487408 27 C 3 Z -.008104 .074142 28 C 4 S -.002815 .089351 29 C 4 S .076697 1.036256 30 C 4 X -.084075 -.048325 31 C 4 Y .018058 .056638 32 C 4 Z .001644 .006544 33 C 4 S .628087 -7.408317 34 C 4 X -.049972 3.164822 35 C 4 Y .098134 -3.419511 36 C 4 Z .004045 -.136070 37 C 5 S .005527 -.089477 38 C 5 S .098278 -1.047620 39 C 5 X -.028244 .074501 40 C 5 Y -.033915 .018786 41 C 5 Z .001945 -.009660 42 C 5 S -.387440 7.380710 43 C 5 X .310252 -4.570420 44 C 5 Y .220321 -1.036548 45 C 5 Z -.014019 .118209 46 C 6 S -.011885 .089615 47 C 6 S -.088278 1.045715 48 C 6 X -.066901 -.017911 49 C 6 Y -.033631 -.078243 50 C 6 Z -.005026 .003067 51 C 6 S 1.483618 -7.419354 52 C 6 X -.642092 1.326833 53 C 6 Y -.247974 4.489759 54 C 6 Z .030937 .017626 55 C 7 S .005263 -.089288 56 C 7 S .136256 -1.045359 57 C 7 X .100269 -.067221 58 C 7 Y .029478 .052653 59 C 7 Z .016305 -.002162 60 C 7 S -.965299 7.501112 61 C 7 X -1.791252 3.213390 62 C 7 Y .097217 -3.540293 63 C 7 Z -.014019 -.083036 64 H 8 S -.285007 .314922 65 H 8 S -.170487 .928743 66 H 9 S -.030103 -.298916 67 H 9 S .008000 -.903999 68 H 10 S -.029515 .302528 69 H 10 S -.080330 .914843 70 H 11 S -.023402 -.296349 71 H 11 S -.037460 -.900752 72 H 12 S -.130995 .311193 73 H 12 S -.229599 .915820 74 C 13 S .087395 -.003140 75 C 13 S 1.073102 -.040728 76 C 13 X -.054220 -.001038 77 C 13 Y .080725 -.018514 78 C 13 Z -.007334 .000624 79 C 13 S -3.559951 .208736 80 C 13 X -.861127 .051947 81 C 13 Y .713158 -.032584 82 C 13 Z -.084842 .009788 83 H 14 S .326353 -.016075 84 H 14 S .221031 -.014356 85 H 15 S .240051 -.018294 86 H 15 S .271964 -.020502 87 H 16 S .336625 -.013105 88 H 16 S .174659 -.025186 89 H 17 S -.468515 .014551 90 H 17 S -.338463 .031294 91 H 18 S -.452695 .017954 92 H 18 S -.402508 .031491 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 5.60 TOTAL CPU TIME = 6.0 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 99.17% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1089.8963309264 TWO ELECTRON ENERGY = 441.4725654627 NUCLEAR REPULSION ENERGY = 341.3667326317 ------------------ TOTAL ENERGY = -307.0570328320 ELECTRON-ELECTRON POTENTIAL ENERGY = 441.4725654627 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1396.4489706343 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 341.3667326317 ------------------ TOTAL POTENTIAL ENERGY = -613.6096725399 TOTAL KINETIC ENERGY = 306.5526397079 VIRIAL RATIO (V/T) = 2.0016453720 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 .003451 .002241 .004982 1.968762 .000156 2 1.978247 -.000225 -.000371 .007774 -.000093 3 .008810 .013578 .001959 .002935 .016184 4 -.000202 1.935065 .028537 .002560 .014876 5 .000108 .014075 .021346 .000771 1.942903 6 -.000179 .034215 1.926550 .003355 .015774 7 .009547 .000035 .016112 .002692 .008682 8 .000080 -.000011 .000067 -.000004 .000016 9 .000001 .000067 .000752 .000006 .000178 10 -.000002 .000045 .000076 -.000001 .001133 11 .000001 .000840 -.000034 .000002 .000166 12 .000056 .000070 -.000008 -.000003 .000026 13 -.000035 -.000006 .000019 .005155 .000000 14 .000000 .000000 .000001 .000012 .000000 15 .000000 .000000 -.000001 .000002 .000000 16 -.000001 .000000 .000000 .000016 .000000 17 .000074 .000005 .000008 .002995 .000000 18 .000044 .000005 .000005 .002970 .000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000900 .004506 .004820 .073271 .664257 2 .008163 .015455 -.000023 .384079 .248021 3 1.710170 .242456 .000052 .336960 .014953 4 .011694 .006618 .000008 .270473 .153445 5 .006067 .013152 .000000 .281446 .273466 6 .000415 .019207 .000035 .266418 .140261 7 .261094 1.697437 .000034 .347554 .039938 8 .000287 .000782 .000000 .006916 .003047 9 -.000004 .000267 .000000 .002636 .006974 10 -.000004 -.000025 .000000 .004113 .012672 11 .000166 .000094 .000000 .003054 .007238 12 .001009 -.000024 .000001 .007209 .001239 13 .000033 .000061 1.986370 .013810 .346573 14 .000000 .000001 .002941 .000437 .014241 15 .000000 .000000 .002818 .000028 .013146 16 .000000 -.000001 .002894 .000656 .014684 17 .000004 .000007 .000030 .000192 .021615 18 .000005 .000007 .000019 .000748 .024232 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .003287 .196445 .432723 .017371 .227585 2 .073671 .244983 .145425 .241684 .229414 3 .467411 .126991 .080724 .327139 .190349 4 .391453 .130616 .095697 .268227 .259510 5 .061530 .326746 .162861 .225324 .160807 6 .459537 .067096 .077678 .325652 .211710 7 .395147 .185905 .122786 .257103 .228385 8 .031363 .009772 .030269 .039160 .043889 9 .036224 .002062 .001920 .094753 .028761 10 .000355 .032729 .034680 .010604 .045590 11 .029705 .009750 .009600 .044107 .085078 12 .038054 .007676 .000836 .096285 .008824 13 .009588 .533212 .503690 .036974 .121722 14 .000784 .031544 .066306 .002567 .022823 15 .000430 .040149 .063844 .009657 .014429 16 .000982 .031594 .069121 .002056 .021426 17 .000134 .011333 .049413 .000174 .050167 18 .000346 .011398 .052428 .001161 .049531 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 .108700 .149028 .154593 .571080 .153460 2 .082095 .258709 .137963 .110794 .218434 3 .234876 .246602 .223352 .073235 .015249 4 .166419 .239142 .273295 .052894 .266701 5 .363679 .256910 .089322 .031557 .241115 6 .200492 .288483 .246765 .057561 .007860 7 .234995 .244219 .166443 .047854 .239986 8 .104586 .024855 .095023 .007586 .090728 9 .063485 .038830 .135658 .018129 .003979 10 .176020 .028738 .023180 .000406 .091793 11 .048059 .008586 .148646 .014827 .102427 12 .109639 .022613 .095459 .011538 .005896 13 .045376 .095057 .090303 .414266 .323157 14 .008694 .001252 .040143 .107885 .040232 15 .003652 .044328 .001043 .003157 .132447 16 .009568 .004902 .009074 .144852 .042255 17 .020503 .001075 .065298 .165217 .012360 18 .019162 .046670 .004441 .167162 .011921 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 .073327 .164901 .113709 .430504 .299359 2 .073925 .063728 .226417 .034670 .049167 3 .380998 .029036 .184931 .129072 .119649 4 .199650 .024851 .139091 .154597 .217250 5 .109920 .273453 .125118 .147816 .258420 6 .362642 .153940 .127278 .084255 .232263 7 .150722 .208120 .146697 .016380 .152370 8 .060913 .072275 .000602 .021878 .000236 9 .157463 .002648 .000344 .048562 .000037 10 .049295 .152174 .003568 .017428 .000267 11 .082426 .005312 .000317 .037059 .000959 12 .168855 .004855 .000348 .085129 .000015 13 .071692 .514873 .446490 .452860 .187045 14 .008833 .008029 .226049 .060552 .105235 15 .022230 .303642 .001270 .021214 .003389 16 .014447 .014414 .155856 .116751 .091265 17 .003596 .001129 .061342 .043694 .156476 18 .009064 .002622 .040574 .097578 .126601 26 27 28 29 2.000000 2.000000 2.000000 2.000000 1 .220360 .357681 .000215 .029365 2 .215648 .393291 .008021 .595827 3 .196752 .159174 .446001 .249181 4 .147119 .148015 .551635 .082487 5 .132470 .095536 .005392 .626805 6 .145953 .142402 .430706 .199764 7 .220948 .145681 .555670 .143747 8 .101551 .013876 .000001 .000005 9 .079123 .040681 .000002 .000008 10 .001880 .076911 .000000 .000005 11 .098547 .026158 .000000 .000006 12 .072723 .030171 .000000 .000010 13 .234919 .157529 .001161 .001142 14 .015096 .025027 .000313 .003024 15 .000039 .112482 .000031 .000207 16 .043790 .003200 .000161 .001971 17 .015359 .050359 .000264 .038902 18 .057722 .021826 .000427 .027546 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98953 1.97613 2 C 1 S .34582 .40795 3 C 1 X .52425 .50975 4 C 1 Y .53918 .51540 5 C 1 Z .55323 .52069 6 C 1 S 1.13076 .55221 7 C 1 X .30758 .51205 8 C 1 Y .47149 .56636 9 C 1 Z .56920 .59096 10 C 2 S 1.98866 1.97658 11 C 2 S .39588 .41154 12 C 2 X .58246 .56977 13 C 2 Y .62284 .60340 14 C 2 Z .39713 .38348 15 C 2 S .83069 .50988 16 C 2 X .34806 .49903 17 C 2 Y .31374 .49326 18 C 2 Z .56543 .57794 19 C 3 S 1.98840 1.97687 20 C 3 S .39786 .41486 21 C 3 X .62244 .59979 22 C 3 Y .58656 .55921 23 C 3 Z .41349 .40257 24 C 3 S .88287 .52466 25 C 3 X .25033 .47804 26 C 3 Y .48112 .53203 27 C 3 Z .60572 .61937 28 C 4 S 1.98834 1.97697 29 C 4 S .39970 .41456 30 C 4 X .61128 .58469 31 C 4 Y .60642 .57984 32 C 4 Z .40095 .38805 33 C 4 S .87841 .52734 34 C 4 X .36317 .50632 35 C 4 Y .39060 .51147 36 C 4 Z .59287 .60588 37 C 5 S 1.98829 1.97692 38 C 5 S .39800 .41354 39 C 5 X .59248 .56374 40 C 5 Y .62088 .59690 41 C 5 Z .40935 .39738 42 C 5 S .88281 .52783 43 C 5 X .48759 .53452 44 C 5 Y .26287 .48252 45 C 5 Z .60584 .61735 46 C 6 S 1.98833 1.97696 47 C 6 S .39955 .41443 48 C 6 X .62208 .59768 49 C 6 Y .59421 .56567 50 C 6 Z .40117 .38850 51 C 6 S .87710 .52744 52 C 6 X .27214 .48496 53 C 6 Y .48049 .53276 54 C 6 Z .59303 .60638 55 C 7 S 1.98843 1.97686 56 C 7 S .39738 .41370 57 C 7 X .60764 .58271 58 C 7 Y .60337 .57841 59 C 7 Z .41143 .40023 60 C 7 S .88909 .52416 61 C 7 X .35907 .50366 62 C 7 Y .37971 .50892 63 C 7 Z .61015 .62453 64 H 8 S .47996 .47982 65 H 8 S .27979 .42055 66 H 9 S .47866 .47839 67 H 9 S .28489 .42242 68 H 10 S .47891 .47827 69 H 10 S .28472 .42255 70 H 11 S .47883 .47833 71 H 11 S .28426 .42202 72 H 12 S .47827 .47872 73 H 12 S .29023 .42530 74 C 13 S 1.98834 1.97653 75 C 13 S .35269 .41217 76 C 13 X .53884 .51277 77 C 13 Y .53728 .51111 78 C 13 Z .54892 .51504 79 C 13 S 1.12157 .57612 80 C 13 X .48427 .57511 81 C 13 Y .46485 .57395 82 C 13 Z .55626 .60387 83 H 14 S .47158 .47420 84 H 14 S .32044 .43533 85 H 15 S .47247 .47445 86 H 15 S .32116 .43481 87 H 16 S .47230 .47461 88 H 16 S .32363 .43651 89 H 17 S .46902 .47932 90 H 17 S .30270 .42426 91 H 18 S .47105 .48092 92 H 18 S .30517 .42500 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3829337 2 .2450222 5.3163557 3 -.0665166 .4640478 5.1809113 4 .0017072 -.1033308 .4817723 5.1610137 5 .0000851 -.0038314 -.1097369 .4696037 5.1834978 6 .0021256 -.1061161 -.0057859 -.1136778 .4784005 7 -.0419209 .4781321 -.0894660 -.0041111 -.1089760 8 -.0032649 -.0328289 .0022864 -.0000643 .0023711 9 -.0000414 .0026171 -.0001194 .0024815 -.0329556 10 .0000014 -.0001394 .0024800 -.0321513 .3996968 11 -.0000483 .0025614 -.0335260 .3991208 -.0324691 12 -.0005399 -.0380352 .4033189 -.0307578 .0024257 13 .2600619 -.0715473 .0021456 -.0000370 -.0000097 14 -.0461795 -.0002903 .0000322 -.0000016 -.0000017 15 -.0413583 .0037584 -.0000370 .0000001 .0000001 16 -.0442282 -.0003931 .0000145 -.0000002 -.0000008 17 .3895446 -.0556945 -.0017040 .0000284 .0000097 18 .3936551 -.0553947 -.0013404 .0001282 .0000062 6 7 8 9 10 6 5.1643727 7 .4715199 5.1737410 8 -.0322351 .4019350 .4231367 9 .3996172 -.0340278 -.0013503 .4287783 10 -.0324299 .0024681 -.0000366 -.0014226 .4265491 11 .0024760 -.0001304 .0000015 -.0000374 -.0013482 12 -.0000656 .0022333 -.0000414 .0000017 -.0000378 13 .0000924 -.0074978 -.0013283 .0000015 .0000000 14 -.0000615 .0003212 .0002108 .0000009 .0000000 15 -.0000008 .0001048 .0001046 .0000000 .0000000 16 -.0000378 -.0002060 .0007596 .0000007 .0000000 17 -.0000526 .0006506 .0000513 .0000007 .0000000 18 -.0000543 .0015127 .0000418 .0000006 .0000000 11 12 13 14 15 11 .4279935 12 -.0015000 .4302140 13 .0000003 -.0000033 5.3551657 14 .0000000 .0000015 .3780421 .5119423 15 .0000000 -.0000002 .3813566 -.0256022 .5046259 16 .0000000 .0000008 .3792581 -.0275862 -.0256969 17 .0000007 .0004513 -.0420852 .0031969 -.0014629 18 .0000002 .0008326 -.0405800 -.0020009 -.0021617 16 17 18 16 .5135769 17 -.0025507 .5086148 18 .0030234 -.0272742 .5058206 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.431039 -.431039 6.151496 -.151496 2 C 6.044893 -.044893 6.024867 -.024867 3 C 6.228777 -.228777 6.107401 -.107401 4 C 6.231724 -.231724 6.095127 -.095127 5 C 6.248115 -.248115 6.110711 -.110711 6 C 6.228087 -.228087 6.094779 -.094779 7 C 6.246283 -.246283 6.113186 -.113186 8 H .759749 .240251 .900368 .099632 9 H .763546 .236454 .900805 .099195 10 H .763630 .236370 .900819 .099181 11 H .763095 .236905 .900356 .099644 12 H .768499 .231501 .904014 .095986 13 C 6.593036 -.593036 6.256655 -.256655 14 H .792024 .207976 .909538 .090462 15 H .793630 .206370 .909260 .090740 16 H .795934 .204066 .911122 .088878 17 H .771725 .228275 .903574 .096426 18 H .776215 .223785 .905921 .094079 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.523 .931 1 13 1.537 .929 1 17 1.088 .909 1 18 1.086 .915 2 3 1.392 1.371 2 5 2.795 .102 2 7 1.386 1.419 3 4 1.379 1.431 3 6 2.754 .104 3 12 1.074 .945 4 5 1.387 1.387 4 7 2.762 .102 4 11 1.073 .940 5 6 1.381 1.422 5 10 1.072 .941 6 7 1.387 1.392 6 9 1.074 .940 7 8 1.071 .938 13 14 1.084 .924 13 15 1.085 .929 13 16 1.085 .925 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.611 3.611 .000 2 C 3.664 3.664 .000 3 C 3.736 3.736 .000 4 C 3.752 3.752 .000 5 C 3.747 3.747 .000 6 C 3.748 3.748 .000 7 C 3.752 3.752 .000 8 H .918 .918 .000 9 H .918 .918 .000 10 H .919 .919 .000 11 H .918 .918 .000 12 H .922 .922 .000 13 C 3.669 3.669 .000 14 H .912 .912 .000 15 H .915 .915 .000 16 H .914 .914 .000 17 H .897 .897 .000 18 H .901 .901 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404488 -.114395 -.034189 .421742 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .12 TOTAL CPU TIME = 6.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 101.17% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 6.4 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 106.83% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 196629/ 70835 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 222853 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 9.9 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 82.67% THE VIB 0 GRADIENT RMS = 9.56019306E-04 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 C .000663427 .002197784 -.003132838 2 C -.001336673 -.001092620 .001140050 3 C .000625314 .001472095 -.001100753 4 C -.001186542 -.000750964 .001767622 5 C .000373677 .000013192 .001420294 6 C -.000892410 -.000344010 .001185843 7 C .000811364 -.000430192 -.000998386 8 H -.000170789 .000095875 -.000018784 9 H .000381298 .000913971 -.000493443 10 H -.000221087 .000019362 -.001383475 11 H .000491360 -.000320761 -.000772022 12 H .000080878 -.000095784 -.000023640 13 C .000690433 -.001314752 .002036287 14 H -.000008698 -.000305398 -.000384661 15 H -.000309634 -.000215391 -.000864942 16 H .000227775 .000967557 .000474782 17 H .000053021 -.000126461 .001168151 18 H -.000272715 -.000683504 -.000020084 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -307.0570328320 6.634267875E-04 2.197784012E-03-3.132837523E-03-1.336672773E-03-1.092619573E-03 1.140049816E-03 6.253142647E-04 1.472094587E-03-1.100752602E-03-1.186541925E-03 -7.509639572E-04 1.767621804E-03 3.736774292E-04 1.319222889E-05 1.420294061E-03 -8.924100132E-04-3.440096369E-04 1.185843331E-03 8.113637874E-04-4.301917398E-04 -9.983862345E-04-1.707886590E-04 9.587471801E-05-1.878385406E-05 3.812980419E-04 9.139708788E-04-4.934434693E-04-2.210870312E-04 1.936235449E-05-1.383474988E-03 4.913596710E-04-3.207609194E-04-7.720224497E-04 8.087837890E-05-9.578374981E-05 -2.364009469E-05 6.904330447E-04-1.314752478E-03 2.036287470E-03-8.697820652E-06 -3.053976794E-04-3.846614247E-04-3.096343908E-04-2.153913551E-04-8.649418252E-04 2.277752000E-04 9.675571272E-04 4.747815158E-04 5.302131560E-05-1.264608357E-04 1.168150678E-03-2.727153004E-04-6.835039810E-04-2.008421117E-05 -4.044884953E-01-1.143946343E-01-3.418850425E-02 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.625625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 10.0 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 83.17% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 10.0 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.0 SECONDS, CPU UTILIZATION IS 83.58% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569859382 -307.0569859382 .001279509 .000000000 6813726 185256 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570001691 -.0000142309 .000434344 .000153583 6222586 259319 3 2 0 -307.0570010493 -.0000008803 .000118098 .000047139 5959515 278307 4 3 0 -307.0570011680 -.0000001187 .000034897 .000014732 5819804 287473 5 4 0 -307.0570011738 -.0000000058 .000008465 .000004703 5434965 309245 6 5 0 -307.0570011746 -.0000000007 .000004354 .000001403 5052456 327424 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.6 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570011746 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.73 TOTAL CPU TIME = 25.8 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 80.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 26.1 ( .4 MIN) TOTAL WALL CLOCK TIME= 32.0 SECONDS, CPU UTILIZATION IS 81.56% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 29.6 ( .5 MIN) TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 77.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401099 -.114186 -.034245 .418440 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -307.0570011746 5.678916159E-03 2.354989958E-03-3.146477211E-03-3.244246964E-03-1.346885994E-03 1.171629740E-03 2.724178856E-04 1.407634459E-03-1.088705298E-03-1.160865873E-03 -7.082984305E-04 1.767557655E-03 3.750561287E-04-1.214559116E-05 1.419803720E-03 -8.983183028E-04-3.265995095E-04 1.186255575E-03 7.427738343E-04-4.763246055E-04 -9.966759969E-04-1.692842696E-04 1.107843836E-04-1.890134396E-05 3.841539782E-04 9.163592351E-04-4.930710224E-04-2.208280798E-04 1.868594213E-05-1.383153813E-03 4.879573216E-04-3.228382120E-04-7.722058788E-04 9.375920670E-05-1.126610673E-04 -2.304003319E-05-5.739590996E-04-8.954629954E-04 1.969895324E-03 2.345710498E-05 -3.500008011E-04-3.776565691E-04-5.463343530E-04 1.162508723E-04-9.043134438E-04 2.496762446E-04 9.376601901E-04 4.759094609E-04-5.855393486E-04-3.356478371E-04 1.570257531E-03-9.087915634E-04-9.754999971E-04-3.571083964E-04 -4.010991340E-01-1.141860460E-01-3.424547236E-02 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.279662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 29.7 ( .5 MIN) TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 78.11% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 29.7 ( .5 MIN) TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 78.24% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569654724 -307.0569654724 .001404339 .000000000 6812735 185270 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569805381 -.0000150657 .000360257 .000115750 6193601 261181 3 2 0 -307.0569815219 -.0000009838 .000216668 .000047839 5911671 280686 4 3 0 -307.0569816307 -.0000001088 .000043887 .000009280 5765872 289056 5 4 0 -307.0569816355 -.0000000048 .000013312 .000001987 5226516 317972 6 5 0 -307.0569816358 -.0000000003 .000002845 .000000989 4988921 330658 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.4 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569816358 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.52 TOTAL CPU TIME = 45.3 ( .8 MIN) TOTAL WALL CLOCK TIME= 58.0 SECONDS, CPU UTILIZATION IS 78.02% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 45.6 ( .8 MIN) TOTAL WALL CLOCK TIME= 58.0 SECONDS, CPU UTILIZATION IS 78.60% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 49.1 ( .8 MIN) TOTAL WALL CLOCK TIME= 64.0 SECONDS, CPU UTILIZATION IS 76.72% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405266 -.111901 -.034127 .421814 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -307.0569816358 7.760592650E-04 8.043383248E-03-2.986973375E-03-1.569343493E-03-2.271488990E-03 1.142195322E-03 8.895569444E-04 1.614734653E-03-1.108738389E-03-1.127699543E-03 -7.976775168E-04 1.758718619E-03 3.639270965E-04-7.001540905E-06 1.419843651E-03 -8.984948933E-04-3.931725914E-04 1.187021244E-03 4.564372154E-04-4.606205551E-04 -9.876284332E-04-1.645575763E-04 1.006501551E-04-1.886969669E-05 3.682141235E-04 9.117766774E-04-4.933343282E-04-2.206810563E-04 2.034476867E-05-1.382646561E-03 5.071070105E-04-3.173905317E-04-7.718843049E-04 8.896199609E-05-8.629815235E-05 -1.794441693E-05 1.102042581E-03-2.848164990E-03 2.105152238E-03 1.389497092E-04 -4.665280238E-04-3.774141550E-04-4.159401294E-04-1.060535959E-04-8.819194006E-04 4.138121951E-04 7.629437545E-04 5.251205420E-04-1.554657436E-04-1.254981656E-03 2.231647891E-03-5.528856931E-04-2.444455111E-03-1.342346448E-03 -4.052657707E-01-1.119014574E-01-3.412677381E-02 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .130602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 49.2 ( .8 MIN) TOTAL WALL CLOCK TIME= 64.0 SECONDS, CPU UTILIZATION IS 76.81% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 49.2 ( .8 MIN) TOTAL WALL CLOCK TIME= 64.0 SECONDS, CPU UTILIZATION IS 76.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570148217 -307.0570148217 .001952994 .000000000 6813664 185309 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570309193 -.0000160977 .000554349 .000144215 6155943 264769 3 2 0 -307.0570321781 -.0000012588 .000348141 .000044388 5885373 281856 4 3 0 -307.0570323664 -.0000001883 .000029087 .000007132 5791397 287750 5 4 0 -307.0570323687 -.0000000023 .000007060 .000002856 5211670 318823 6 5 0 -307.0570323690 -.0000000003 .000004888 .000000747 5019564 329304 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.4 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570323690 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.52 TOTAL CPU TIME = 64.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 84.0 SECONDS, CPU UTILIZATION IS 77.05% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 65.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 84.0 SECONDS, CPU UTILIZATION IS 77.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 68.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 77.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403686 -.114044 -.029862 .420548 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -307.0570323690 6.341576790E-04 2.306307486E-03 3.231957216E-03-1.324109764E-03-1.087505664E-03 2.620680899E-04 6.405333675E-04 1.472618999E-03-1.051447647E-03-1.193595629E-03 -7.551789311E-04 1.833036057E-03 3.765172096E-04 2.032292263E-05 1.413142502E-03 -8.865306830E-04-3.526959917E-04 1.276278620E-03 8.003864823E-04-4.301646740E-04 -9.301093807E-04-1.715496908E-04 9.668199303E-05-7.022232673E-05 3.799144213E-04 9.134149145E-04-4.947709513E-04-2.219913062E-04 1.925372721E-05-1.393594576E-03 4.906300594E-04-3.210833785E-04-7.731425989E-04 8.149728721E-05-9.804436524E-05 -5.491497590E-05 6.346948009E-04-1.242871549E-03 1.088373007E-03-2.593236231E-04 -3.007282680E-05-4.014723169E-04-3.079295223E-04-2.143194274E-04-8.746439669E-04 4.448610607E-04 7.320869614E-04 5.257648645E-04 4.819913720E-04 9.679013565E-04 -1.515454854E-03-6.001535135E-04-1.996651552E-03-2.070846762E-03 -4.036863944E-01-1.140439101E-01-2.986150416E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.849013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 68.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 77.99% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 68.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 88.0 SECONDS, CPU UTILIZATION IS 78.06% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569911534 -307.0569911534 .002308361 .000000000 6812588 185288 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570099931 -.0000188397 .000463200 .000214436 6301758 254087 3 2 0 -307.0570111050 -.0000011118 .000136096 .000070784 6030326 275038 4 3 0 -307.0570112726 -.0000001677 .000036531 .000023289 5879847 284258 5 4 0 -307.0570112877 -.0000000150 .000034956 .000012150 5518567 305700 6 5 0 -307.0570112928 -.0000000052 .000012032 .000004134 5392252 313898 7 6 0 -307.0570112937 -.0000000009 .000006040 .000000901 5079928 329974 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.0 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570112937 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.15 TOTAL CPU TIME = 86.8 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 112.0 SECONDS, CPU UTILIZATION IS 77.54% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 87.2 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 112.0 SECONDS, CPU UTILIZATION IS 77.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.54 TOTAL CPU TIME = 90.7 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 116.0 SECONDS, CPU UTILIZATION IS 78.20% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.397943 -.112237 -.034551 .414909 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -307.0570112937 -1.181971998E-03 1.972878759E-03-3.122995524E-03 5.641356050E-03-1.030452305E-03 1.032586695E-03-1.725029197E-03 2.751207335E-03-1.054394012E-03-1.813061248E-03 -6.248794026E-04 1.788265989E-03 3.156409024E-04 2.833153843E-04 1.423600974E-03 -8.140459650E-04-8.848401701E-04 1.182271369E-03-1.006443238E-03-1.370043736E-03 -9.970848149E-04-4.668872889E-05 3.700356633E-04-1.766113050E-05 3.142248388E-04 9.053252801E-04-4.921394044E-04-2.120824716E-04 2.441535304E-05-1.384405742E-03 4.381585634E-04-3.468967614E-04-7.704952096E-04 1.958145034E-04-2.190979375E-04 -3.039861315E-05 4.352578993E-04-1.385000164E-03 2.046550554E-03 5.955287268E-06 -3.185429114E-04-3.826157651E-04-3.154392538E-04-1.871277186E-04-8.672747492E-04 2.394162573E-04 9.567759710E-04 4.757536813E-04-8.023355459E-05-1.726471062E-04 1.174473532E-03-3.908286389E-04-7.244255336E-04-4.037829173E-06 -3.979428715E-01-1.122369708E-01-3.455069128E-02 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.523432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .05 TOTAL CPU TIME = 90.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 116.0 SECONDS, CPU UTILIZATION IS 78.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 90.8 ( 1.5 MIN) TOTAL WALL CLOCK TIME= 116.0 SECONDS, CPU UTILIZATION IS 78.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569815252 -307.0569815252 .001565497 .000000000 6812438 185288 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570036633 -.0000221382 .000548456 .000289315 6278460 257382 3 2 0 -307.0570059032 -.0000022399 .000361118 .000196248 6074755 273531 4 3 0 -307.0570066257 -.0000007225 .000173612 .000051348 5997533 278911 5 4 0 -307.0570067382 -.0000001125 .000085159 .000017786 5744367 296028 6 5 0 -307.0570067587 -.0000000205 .000014659 .000008266 5618073 301736 7 6 0 -307.0570067602 -.0000000015 .000004099 .000001100 5239575 319942 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.3 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570067602 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.49 TOTAL CPU TIME = 109.3 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 140.0 SECONDS, CPU UTILIZATION IS 78.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 109.6 ( 1.8 MIN) TOTAL WALL CLOCK TIME= 142.0 SECONDS, CPU UTILIZATION IS 77.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 113.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 78.57% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.400962 -.117062 -.034180 .419097 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -307.0570067602 4.180621815E-04 1.020656307E-03-3.129078518E-03-1.196272349E-03 6.320793441E-03 1.198008598E-03 9.265857163E-04-9.693233730E-04-1.142252242E-03-3.510964791E-04 1.011403386E-04 1.766186629E-03 6.258396126E-04-1.048791484E-03 1.401682700E-03 -2.121014875E-03-1.809964307E-04 1.209231286E-03 7.593798903E-04-3.696375713E-03 -1.022007757E-03-2.667469379E-04-1.172160244E-04-2.172397168E-05 3.767956782E-04 9.303587842E-04-4.933570314E-04-2.159824249E-04 7.642123560E-06-1.384111823E-03 4.593781696E-04-3.157320937E-04-7.742502310E-04 3.449240353E-04-3.187115404E-04 -3.403971760E-05 9.999569063E-04-1.179925304E-03 2.021871866E-03-1.406392919E-05 -2.932507633E-04-3.833481372E-04-2.561295986E-04-2.732081931E-04-8.582528105E-04 2.227913954E-04 9.745864669E-04 4.696293256E-04-1.545869240E-04-1.871271242E-04 1.163135954E-03-5.578200592E-04-7.745194173E-04 1.267588035E-05 -4.009618600E-01-1.170621445E-01-3.417979458E-02 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .067939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 113.2 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 78.62% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 113.3 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 144.0 SECONDS, CPU UTILIZATION IS 78.65% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569963751 -307.0569963751 .000740829 .000000000 6813123 185304 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570090611 -.0000126859 .000415202 .000130639 6267691 260566 3 2 0 -307.0570100433 -.0000009822 .000215300 .000047909 5957106 283074 4 3 0 -307.0570101694 -.0000001262 .000012223 .000009981 5802669 292455 5 4 0 -307.0570101718 -.0000000024 .000016286 .000003695 5248582 320787 6 5 0 -307.0570101725 -.0000000007 .000003023 .000001541 5141737 326671 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.4 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570101725 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.59 TOTAL CPU TIME = 128.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 166.0 SECONDS, CPU UTILIZATION IS 77.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .32 TOTAL CPU TIME = 129.2 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 166.0 SECONDS, CPU UTILIZATION IS 77.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 132.7 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 170.0 SECONDS, CPU UTILIZATION IS 78.05% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405305 -.114470 -.035591 .422661 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -307.0570101725 6.939582352E-04 2.198751902E-03-4.010208484E-03-1.446917176E-03-1.035960748E-03 3.391598470E-03 6.584167676E-04 1.419813753E-03-2.055141018E-03-1.157838362E-03 -7.420716297E-04 1.900533661E-03 3.735873830E-04-1.015934971E-05 1.305963748E-03 -9.138174704E-04-3.308040713E-04 1.313939229E-03 8.306504893E-04-4.391299468E-04 -1.919718968E-03-1.727794243E-04 8.851998167E-05 4.712456137E-05 3.843684275E-04 9.141845279E-04-4.088009468E-04-2.214126427E-04 1.920271848E-05-1.391510448E-03 4.945468626E-04-3.223248733E-04-6.806358959E-04 8.495866162E-05-9.919740585E-05 4.272521876E-05 6.491798438E-04-1.330602538E-03 2.025267167E-03-1.487517926E-05 -3.107380072E-04-3.839579257E-04-3.162082360E-04-2.069769171E-04-8.593856568E-04 2.336099137E-04 9.688545131E-04 4.744140274E-04 3.964472313E-04-2.623444709E-05 1.192862168E-03-5.558753174E-04-7.551274626E-04 1.493109346E-05 -4.053054410E-01-1.144704689E-01-3.559136045E-02 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .973911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 132.8 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 170.0 SECONDS, CPU UTILIZATION IS 78.09% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 132.8 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 170.0 SECONDS, CPU UTILIZATION IS 78.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569652963 -307.0569652963 .001660505 .000000000 6811657 185320 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569858313 -.0000205350 .000659155 .000267476 6249023 260801 3 2 0 -307.0569879035 -.0000020722 .000328822 .000202782 6056051 274813 4 3 0 -307.0569885832 -.0000006798 .000178601 .000052006 5960318 281154 5 4 0 -307.0569886938 -.0000001106 .000083300 .000018896 5743369 296150 6 5 0 -307.0569887131 -.0000000193 .000014806 .000007737 5575940 304764 7 6 0 -307.0569887140 -.0000000008 .000003730 .000001087 5198896 322443 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.2 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569887140 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.39 TOTAL CPU TIME = 151.2 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 196.0 SECONDS, CPU UTILIZATION IS 77.14% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 151.5 ( 2.5 MIN) TOTAL WALL CLOCK TIME= 196.0 SECONDS, CPU UTILIZATION IS 77.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 155.0 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 76.75% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.409920 -.113487 -.034158 .426709 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -307.0569887140 3.163286950E-04 2.460629170E-03-3.116672461E-03-3.648091726E-03-7.911119124E-04 1.170102398E-03 8.216100698E-03 2.014841531E-03-1.195377872E-03-4.785854106E-03 -7.466731512E-04 1.820610825E-03 3.990960580E-04-1.199382960E-03 1.399893801E-03 -1.887611854E-03-4.058649431E-05 1.206949050E-03 1.682528319E-03 2.648610298E-04 -9.966245743E-04-1.726930215E-04 6.222308715E-05-1.777834256E-05 3.708116689E-04 9.198101930E-04-4.920159423E-04-2.071694981E-04 1.158794198E-05-1.382093225E-03 3.037097194E-04-4.132336110E-04-7.730068689E-04-9.074251840E-04-9.069324644E-04 -3.131384804E-05 6.410903084E-04-1.353603531E-03 2.039839367E-03-1.165545731E-05 -3.015283534E-04-3.899647453E-04-3.220723372E-04-1.990335628E-04-8.676245320E-04 2.245798427E-04 9.719466265E-04 4.780660964E-04 5.421298231E-05-9.990376725E-05 1.164058491E-03-2.658850991E-04-6.539097717E-04-1.704761719E-05 -4.099199950E-01-1.134869373E-01-3.415765514E-02 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.417825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 155.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 76.78% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 155.1 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 202.0 SECONDS, CPU UTILIZATION IS 76.80% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569575300 -307.0569575300 .001403082 .000000000 6813362 185254 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569758939 -.0000183639 .000470476 .000112501 6270500 257575 3 2 0 -307.0569771730 -.0000012791 .000273142 .000110298 5990249 277815 4 3 0 -307.0569773794 -.0000002064 .000048779 .000043567 5914610 282611 5 4 0 -307.0569774051 -.0000000257 .000033658 .000016462 5564978 303477 6 5 0 -307.0569774113 -.0000000062 .000017744 .000008684 5379826 313905 7 6 0 -307.0569774124 -.0000000010 .000007043 .000001496 5178764 326057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.0 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569774124 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.16 TOTAL CPU TIME = 173.3 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 224.0 SECONDS, CPU UTILIZATION IS 77.37% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 173.6 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 224.0 SECONDS, CPU UTILIZATION IS 77.52% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 177.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 230.0 SECONDS, CPU UTILIZATION IS 77.02% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403008 -.111378 -.034170 .419509 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -307.0569774124 5.987089010E-04 2.339811431E-03-3.132747348E-03-5.591997316E-05-3.578677636E-03 1.089446349E-03 1.076871730E-03 9.601228489E-03-9.816239326E-04-2.063177332E-03 -2.501011998E-03 1.765418241E-03-1.460465214E-04 1.837976230E-04 1.433677448E-03 -5.984177258E-04-4.713577912E-04 1.179679733E-03 8.383211507E-04-1.118842135E-03 -1.012664507E-03-2.027502452E-04 4.267127800E-05-2.055726602E-05 3.879472179E-04 9.237310774E-04-4.935453756E-04-2.363534929E-04-4.564863390E-05-1.386778628E-03 7.999070451E-04-2.126494258E-04-7.782307718E-04-7.116409137E-04-3.473586313E-03 -7.309980214E-05 6.485722101E-04-1.335241501E-03 2.037089172E-03-4.447305320E-06 -3.074499636E-04-3.850108286E-04-3.178088916E-04-2.069030530E-04-8.657353715E-04 2.309323770E-04 9.658827971E-04 4.761994738E-04 4.255000866E-05-1.256028569E-04 1.170751075E-03-2.872482310E-04-6.801513872E-04-2.226766148E-05 -4.030081039E-01-1.113778673E-01-3.417018901E-02 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.000412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 177.2 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 230.0 SECONDS, CPU UTILIZATION IS 77.05% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 177.3 ( 3.0 MIN) TOTAL WALL CLOCK TIME= 230.0 SECONDS, CPU UTILIZATION IS 77.07% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570226421 -307.0570226421 .000701039 .000000000 6813186 185298 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570334340 -.0000107919 .000399929 .000134770 6211059 266185 3 2 0 -307.0570343261 -.0000008921 .000216251 .000046041 5890160 288980 4 3 0 -307.0570344469 -.0000001208 .000013783 .000009242 5749142 297618 5 4 0 -307.0570344493 -.0000000024 .000018331 .000003299 5213291 323660 6 5 0 -307.0570344496 -.0000000003 .000002640 .000001383 5123535 328275 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.3 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570344496 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.43 TOTAL CPU TIME = 192.7 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 250.0 SECONDS, CPU UTILIZATION IS 77.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 193.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 250.0 SECONDS, CPU UTILIZATION IS 77.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 196.5 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 252.0 SECONDS, CPU UTILIZATION IS 77.98% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404374 -.114254 -.038424 .421958 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -307.0570344496 6.752999995E-04 2.190127159E-03-3.083243949E-03-1.293969295E-03-1.134212350E-03 1.863235767E-04 5.310699201E-04 1.594391765E-03 7.770123141E-04-1.152136621E-03 -7.691587342E-04 8.600886788E-04 3.672841124E-04 3.453776433E-05 1.570671053E-03 -8.749437745E-04-3.488192921E-04 1.075036307E-03 8.045807028E-04-4.514478626E-04 -8.509036526E-04-1.707244346E-04 9.500501887E-05 6.525660159E-05 3.812237949E-04 9.139159960E-04-5.017929876E-04-2.183746410E-04 1.735549450E-05-1.300450791E-03 5.055746959E-04-3.174654997E-04-7.029212533E-04 6.872826738E-05-1.500637006E-04 -5.410877896E-04 6.888849033E-04-1.310591801E-03 2.048744411E-03-5.461575359E-06 -3.088299453E-04-3.845852823E-04-3.099294906E-04-2.156150790E-04-8.619588755E-04 2.250133898E-04 9.696405383E-04 4.742471241E-04 4.396623891E-05-1.304555934E-04 1.179238666E-03-2.660861846E-04-6.783138788E-04-9.674150878E-06 -4.043737550E-01-1.142541141E-01-3.842416906E-02 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.516765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 196.6 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 252.0 SECONDS, CPU UTILIZATION IS 78.01% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 196.6 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 256.0 SECONDS, CPU UTILIZATION IS 76.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569837298 -307.0569837298 .001503956 .000000000 6810456 185384 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570031680 -.0000194383 .000610234 .000231676 6190833 263172 3 2 0 -307.0570048726 -.0000017046 .000271484 .000170078 5987301 279520 4 3 0 -307.0570053302 -.0000004576 .000113097 .000051082 5931267 282862 5 4 0 -307.0570053949 -.0000000646 .000086246 .000018801 5633116 301548 6 5 0 -307.0570054121 -.0000000172 .000017776 .000004925 5561276 305044 7 6 0 -307.0570054132 -.0000000011 .000005186 .000000871 5155142 323008 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.0 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .2 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570054132 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.23 TOTAL CPU TIME = 214.9 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 278.0 SECONDS, CPU UTILIZATION IS 77.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 215.2 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 278.0 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 218.7 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 284.0 SECONDS, CPU UTILIZATION IS 77.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404160 -.116549 -.034371 .422031 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -307.0570054132 6.890813659E-04 2.256944527E-03-3.140766141E-03-1.958316723E-03-2.604138011E-04 1.169294464E-03-2.838445618E-03 6.110713646E-04-1.071847584E-03 6.650843595E-03 -1.371490739E-03 1.606834955E-03-1.429674713E-03-5.650150316E-05 1.450673187E-03 -9.599904167E-06-3.092356616E-04 1.168733309E-03 2.090399858E-04-9.428580862E-04 -9.992257609E-04-1.727317347E-04 8.359056098E-05-1.831626886E-05 3.461557457E-04 9.577897121E-04-4.908527417E-04-2.766264020E-04-3.620365459E-04-1.386931024E-03 -1.630112504E-03 1.185114991E-03-6.798886405E-04 2.919512358E-05-7.751580125E-05 -2.288099659E-05 6.833213845E-04-1.323117145E-03 2.039516683E-03-4.471324504E-06 -3.082633350E-04-3.829341357E-04-3.116984634E-04-2.146991095E-04-8.646251918E-04 2.312110277E-04 9.653372949E-04 4.744265680E-04 5.998302617E-05-1.392725613E-04 1.174862879E-03-2.671538612E-04-6.944441614E-04-2.607356092E-05 -4.041598836E-01-1.165490083E-01-3.437096619E-02 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.845749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 218.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 284.0 SECONDS, CPU UTILIZATION IS 77.04% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 218.8 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 284.0 SECONDS, CPU UTILIZATION IS 77.06% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569794417 -307.0569794417 .001517887 .000000000 6812922 185275 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569987434 -.0000193016 .000548419 .000214453 6197948 262822 3 2 0 -307.0570003853 -.0000016419 .000243373 .000131979 5970642 279600 4 3 0 -307.0570008020 -.0000004167 .000100294 .000044837 5916993 284132 5 4 0 -307.0570008594 -.0000000575 .000085037 .000018093 5653799 299287 6 5 0 -307.0570008763 -.0000000168 .000016982 .000003841 5543412 306287 7 6 0 -307.0570008769 -.0000000006 .000006211 .000000811 5096793 326411 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.0 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570008769 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.16 TOTAL CPU TIME = 237.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 306.0 SECONDS, CPU UTILIZATION IS 77.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 237.3 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 306.0 SECONDS, CPU UTILIZATION IS 77.56% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 240.9 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 312.0 SECONDS, CPU UTILIZATION IS 77.20% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.407622 -.112473 -.033944 .424215 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -307.0570008769 7.061032873E-04 2.151412135E-03-3.137534620E-03-1.213134037E-03-2.406911002E-04 1.148766111E-03 6.438468106E-04-2.827065519E-04-1.120330222E-03-1.721452321E-03 7.157224539E-03 1.909862388E-03-6.004856098E-04-3.306924403E-03 1.411473439E-03 -1.606343342E-04-1.045525743E-03 1.159734978E-03 2.712591688E-04-9.457957640E-04 -9.954793677E-04-1.820405553E-04 9.536683828E-05-1.812491658E-05 4.198774882E-04 8.963055860E-04-4.977023329E-04-2.015752080E-04 3.088583023E-06-1.388565377E-03 1.943893424E-03-2.659945428E-03-8.639979772E-04-3.047414434E-04-1.300712983E-04 -2.073765394E-05 7.059873076E-04-1.308774605E-03 2.037796402E-03-6.553053076E-06 -3.066818515E-04-3.841532232E-04-3.063110757E-04-2.199801369E-04-8.638094782E-04 2.287882421E-04 9.670085637E-04 4.748830351E-04 5.151927527E-05-1.344704674E-04 1.168837673E-03-2.743473582E-04-6.888388965E-04-2.091885595E-05 -4.076221689E-01-1.124733982E-01-3.394430856E-02 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.031158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 240.9 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 312.0 SECONDS, CPU UTILIZATION IS 77.21% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 241.0 ( 4.0 MIN) TOTAL WALL CLOCK TIME= 312.0 SECONDS, CPU UTILIZATION IS 77.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569939412 -307.0569939412 .000704909 .000000000 6810489 185300 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570046267 -.0000106855 .000383413 .000108519 6187229 267713 3 2 0 -307.0570055073 -.0000008806 .000208912 .000046718 5874307 290305 4 3 0 -307.0570056241 -.0000001168 .000013229 .000009643 5737553 298421 5 4 0 -307.0570056262 -.0000000021 .000015302 .000003613 5172289 326634 6 5 0 -307.0570056266 -.0000000004 .000002636 .000001393 5075703 331239 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570056266 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.31 TOTAL CPU TIME = 256.3 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 332.0 SECONDS, CPU UTILIZATION IS 77.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 256.6 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 332.0 SECONDS, CPU UTILIZATION IS 77.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 260.1 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 77.42% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404738 -.113978 -.037747 .422171 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -307.0570056266 6.634171795E-04 2.189161354E-03-3.067183443E-03-1.316321341E-03-1.095106324E-03 1.273146942E-03 6.740002781E-04 1.469246071E-03-2.007464683E-03-1.347845122E-03 -6.051406758E-04 3.673056144E-03 3.828969662E-04-2.578349604E-05 4.949463260E-04 -8.974255971E-04-3.602573978E-04 1.335112049E-03 8.119608908E-04-4.262314517E-04 -1.109555711E-03-1.712760308E-04 9.640452336E-05-2.652271794E-05 3.845769754E-04 9.121583826E-04-4.053440522E-04-2.165226974E-04 3.165726060E-05-1.321885849E-03 5.777626155E-04-4.149207920E-04-1.300223672E-03 7.517514413E-05-9.753640621E-05 4.482056757E-05 6.932514886E-04-1.312894610E-03 2.039786962E-03-8.456027950E-06 -3.052942570E-04-3.846977819E-04-3.087147178E-04-2.163815914E-04-8.657473536E-04 2.275784749E-04 9.678604408E-04 4.747710255E-04 4.160472097E-05-1.335018892E-04 1.171360808E-03-2.656631918E-04-6.734391417E-04-1.837555990E-05 -4.047378675E-01-1.139783453E-01-3.774704262E-02 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.299395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 260.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 77.44% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 260.2 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 336.0 SECONDS, CPU UTILIZATION IS 77.45% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569668544 -307.0569668544 .001440286 .000000000 6810295 185368 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569851165 -.0000182621 .000468437 .000126507 6189659 262924 3 2 0 -307.0569863388 -.0000012223 .000256302 .000057941 5908008 283401 4 3 0 -307.0569865137 -.0000001749 .000044649 .000029926 5832557 287122 5 4 0 -307.0569865338 -.0000000200 .000022010 .000011363 5529001 304717 6 5 0 -307.0569865378 -.0000000041 .000015491 .000006760 5295640 317821 7 6 0 -307.0569865391 -.0000000013 .000006461 .000001373 5166065 326822 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 17.8 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569865391 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 17.94 TOTAL CPU TIME = 278.2 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 360.0 SECONDS, CPU UTILIZATION IS 77.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 278.5 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 360.0 SECONDS, CPU UTILIZATION IS 77.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.50 TOTAL CPU TIME = 282.0 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 77.05% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402907 -.112852 -.034376 .419823 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -307.0569865391 6.651927059E-04 2.187789957E-03-3.129581985E-03-1.392910783E-03-8.426434745E-04 1.139591510E-03 6.511333412E-04 9.567309391E-04-1.106784276E-03-2.991997757E-03 -1.699870919E-03 1.775702510E-03 8.899727989E-03 2.812328654E-04 1.208515580E-03 -3.438673660E-03 1.034898530E-03 1.239385916E-03 1.999691401E-04-2.965981581E-04 -9.826452052E-04-2.257112262E-04 7.084043316E-05-1.609819639E-05 5.113061179E-04 7.897418209E-04-4.960903631E-04-3.884747042E-03-6.573114651E-04-1.251887110E-03 6.174918938E-04-3.816230647E-05-7.671560361E-04 1.519059223E-05-1.058361757E-04 -2.099684534E-05 6.911131116E-04-1.317429019E-03 2.037218024E-03-7.080266327E-06 -3.054111212E-04-3.843817630E-04-3.103044925E-04-2.161445167E-04-8.647539275E-04 2.288082807E-04 9.673189653E-04 4.742624040E-04 4.783775338E-05-1.267089446E-04 1.167337573E-03-2.763456911E-04-6.824374106E-04-2.163780830E-05 -4.029073746E-01-1.128524449E-01-3.437586635E-02 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .655039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 282.1 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 77.07% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 282.1 ( 4.7 MIN) TOTAL WALL CLOCK TIME= 366.0 SECONDS, CPU UTILIZATION IS 77.08% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569732390 -307.0569732390 .001465299 .000000000 6811709 185318 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569935645 -.0000203255 .000656380 .000302368 6180892 265217 3 2 0 -307.0569956877 -.0000021232 .000347470 .000196880 5988668 279864 4 3 0 -307.0569963872 -.0000006994 .000176051 .000047809 5913933 284729 5 4 0 -307.0569964982 -.0000001111 .000082296 .000018550 5734287 296154 6 5 0 -307.0569965169 -.0000000187 .000013661 .000008700 5552251 305631 7 6 0 -307.0569965181 -.0000000012 .000002827 .000001250 5188020 322152 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.1 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569965181 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.26 TOTAL CPU TIME = 300.4 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 388.0 SECONDS, CPU UTILIZATION IS 77.42% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 300.7 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 388.0 SECONDS, CPU UTILIZATION IS 77.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 304.2 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 394.0 SECONDS, CPU UTILIZATION IS 77.22% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402554 -.118240 -.034219 .420953 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -307.0569965181 6.374537884E-04 2.177181803E-03-3.124946138E-03-1.066125963E-03-2.154049383E-03 1.116982520E-03-5.837223382E-04 1.645323316E-03-1.078416051E-03-1.233369532E-03 -3.948527251E-03 1.727063632E-03 5.492355513E-04 7.236172679E-03 1.478284385E-03 -3.484439769E-04-3.034667214E-03 1.157757556E-03 1.647886542E-03 3.830405103E-04 -1.004468515E-03-2.019143464E-04 1.019873593E-04-2.080963629E-05 6.566617958E-04 7.088605914E-04-5.000025870E-04-8.762091019E-04-8.724664213E-04-1.359301722E-03 3.774221014E-04-5.144232141E-04-7.748231031E-04 7.898640152E-05-7.900572994E-05 -2.349821399E-05 6.903692381E-04-1.312157947E-03 2.034624414E-03-1.303376774E-05 -3.023555926E-04-3.860271605E-04-3.090328518E-04-2.147210659E-04-8.657356888E-04 2.243972764E-04 9.695928779E-04 4.741333072E-04 4.586380971E-05-1.152162037E-04 1.163704383E-03-2.764246191E-04-6.745691139E-04-1.452138187E-05 -4.025538068E-01-1.182396784E-01-3.421921148E-02 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.009653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 304.3 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 394.0 SECONDS, CPU UTILIZATION IS 77.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 304.3 ( 5.1 MIN) TOTAL WALL CLOCK TIME= 394.0 SECONDS, CPU UTILIZATION IS 77.24% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569975960 -307.0569975960 .000689553 .000000000 6809078 185305 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570082430 -.0000106469 .000378146 .000115197 6165391 269296 3 2 0 -307.0570091279 -.0000008850 .000208081 .000041574 5821687 293188 4 3 0 -307.0570092478 -.0000001199 .000013189 .000008718 5689626 301156 5 4 0 -307.0570092504 -.0000000025 .000016992 .000003242 5175686 325587 6 5 0 -307.0570092509 -.0000000006 .000003369 .000001041 5080968 330514 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.1 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570092509 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.26 TOTAL CPU TIME = 319.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 414.0 SECONDS, CPU UTILIZATION IS 77.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 319.9 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 414.0 SECONDS, CPU UTILIZATION IS 77.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 323.5 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 418.0 SECONDS, CPU UTILIZATION IS 77.38% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405121 -.114520 -.038612 .422763 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -307.0570092509 6.627358112E-04 2.197321790E-03-3.139942353E-03-1.334272542E-03-1.112284504E-03 1.025532916E-03 6.051186305E-04 1.485899672E-03-9.505001657E-04-1.156722894E-03 -7.622202966E-04 8.418144755E-04 1.612190585E-04 6.930440152E-05 3.295370867E-03 -8.397729503E-04-3.952076304E-04 2.588094366E-04 8.373175219E-04-4.275691795E-04 -8.504963925E-04-1.689378367E-04 9.609426309E-05 6.688741267E-05 3.812207996E-04 9.154650242E-04-4.231038405E-04-9.808388415E-05 4.312770435E-05-1.894605200E-03 4.870001036E-04-3.350467025E-04-7.045524462E-04 8.386606109E-05-9.727620605E-05 6.619625710E-05 6.902954446E-04-1.315040879E-03 2.037752571E-03-8.482474858E-06 -3.051117663E-04-3.855940107E-04-3.096984685E-04-2.151966885E-04-8.651762631E-04 2.276496047E-04 9.672623547E-04 4.744851646E-04 5.457249432E-05-1.255930467E-04 1.167455105E-03-2.750244711E-04-6.839283104E-04-2.033353415E-05 -4.051211335E-01-1.145196971E-01-3.861221390E-02 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.510788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 323.5 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 418.0 SECONDS, CPU UTILIZATION IS 77.39% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 323.6 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 418.0 SECONDS, CPU UTILIZATION IS 77.41% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569820118 -307.0569820118 .001504918 .000000000 6811122 185350 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570023781 -.0000203663 .000680278 .000308225 6208819 262817 3 2 0 -307.0570044574 -.0000020793 .000336347 .000219542 6007563 277700 4 3 0 -307.0570051343 -.0000006769 .000171500 .000056461 5946635 281705 5 4 0 -307.0570052415 -.0000001073 .000084567 .000018723 5728604 297536 6 5 0 -307.0570052606 -.0000000190 .000016528 .000008592 5581168 303402 7 6 0 -307.0570052622 -.0000000016 .000003212 .000001055 5215972 320821 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.2 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570052622 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.31 TOTAL CPU TIME = 341.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 442.0 SECONDS, CPU UTILIZATION IS 77.35% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 342.2 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 444.0 SECONDS, CPU UTILIZATION IS 77.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 345.7 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 448.0 SECONDS, CPU UTILIZATION IS 77.17% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404845 -.113513 -.034227 .421848 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -307.0570052622 6.562002021E-04 2.191196555E-03-3.126622909E-03-1.256440678E-03-2.318330112E-03 1.118757130E-03-3.688186242E-04 1.766703239E-03-1.083301293E-03-3.022949841E-04 -2.088818308E-05 1.762623900E-03-2.208517932E-03 5.551889737E-04 1.475790024E-03 6.389918905E-03-1.488954651E-04 1.073047549E-03-2.454428835E-03-3.433425450E-04 -9.588761503E-04-3.623114219E-04 1.554247698E-06-1.790245444E-05-6.054202906E-04 1.004915108E-04-4.820951812E-04-4.138623889E-04 3.178353987E-04-1.376431929E-03 4.919147826E-04-3.565439857E-04-7.714936646E-04 7.092606959E-05-8.871994330E-05 -2.307731525E-05 6.908423347E-04-1.310816937E-03 2.035666469E-03-1.333845469E-05 -3.022132145E-04-3.850519561E-04-3.087277380E-04-2.157798734E-04-8.658731149E-04 2.243172178E-04 9.694978739E-04 4.727854288E-04 4.555197324E-05-1.189983809E-04 1.165287809E-03-2.755101299E-04-6.779391581E-04-1.323234255E-05 -4.048446309E-01-1.135131631E-01-3.422702411E-02 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.553760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 345.8 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 448.0 SECONDS, CPU UTILIZATION IS 77.19% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 345.9 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 448.0 SECONDS, CPU UTILIZATION IS 77.20% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569744468 -307.0569744468 .001400587 .000000000 6810939 185354 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569927596 -.0000183129 .000463541 .000105468 6205002 261515 3 2 0 -307.0569940090 -.0000012494 .000260657 .000106070 5927628 281077 4 3 0 -307.0569941995 -.0000001905 .000047737 .000041261 5845922 286357 5 4 0 -307.0569942217 -.0000000223 .000030271 .000016661 5536048 304271 6 5 0 -307.0569942271 -.0000000054 .000017051 .000008317 5338934 316565 7 6 0 -307.0569942285 -.0000000014 .000007082 .000001421 5151171 327791 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 17.9 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569942285 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.00 TOTAL CPU TIME = 363.9 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 472.0 SECONDS, CPU UTILIZATION IS 77.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 364.2 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 472.0 SECONDS, CPU UTILIZATION IS 77.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 367.7 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 478.0 SECONDS, CPU UTILIZATION IS 76.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402832 -.110616 -.034191 .419140 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -307.0569942285 6.810608644E-04 2.148497967E-03-3.141821597E-03-1.873735248E-03-9.300282864E-04 1.153614023E-03 9.263205798E-04 1.346483183E-03-1.105990025E-03-1.151935523E-03 -1.444095774E-03 1.751581732E-03 1.749967017E-03-2.632155546E-03 1.367463220E-03 -6.057826328E-04 8.076257215E-03 1.234821908E-03-1.818716913E-05-2.155703677E-03 -9.927337527E-04 1.364590696E-04 2.043136323E-04-2.263780926E-05-4.526861687E-04 -2.608605240E-03-4.838650647E-04-3.249434725E-04 1.379247650E-04-1.377334334E-03 4.612470433E-04-3.738977207E-04-7.721137619E-04 8.617403600E-05-8.648675521E-05 -2.341162157E-05 7.030563432E-04-1.314153867E-03 2.035731639E-03-9.626380746E-06 -3.047770952E-04-3.887583112E-04-3.087077880E-04-2.116019001E-04-8.645593537E-04 2.264014968E-04 9.704284489E-04 4.801790450E-04 5.387400451E-05-1.320370071E-04 1.169519127E-03-2.789560629E-04-6.903623433E-04-1.968506263E-05 -4.028320297E-01-1.106156393E-01-3.419093377E-02 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .053237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 367.8 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 478.0 SECONDS, CPU UTILIZATION IS 76.94% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 367.8 ( 6.1 MIN) TOTAL WALL CLOCK TIME= 478.0 SECONDS, CPU UTILIZATION IS 76.95% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569997794 -307.0569997794 .000714720 .000000000 6810503 185307 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570104440 -.0000106646 .000382352 .000129381 6184367 267800 3 2 0 -307.0570113217 -.0000008777 .000211565 .000042181 5866350 290562 4 3 0 -307.0570114377 -.0000001160 .000012712 .000008699 5732518 298355 5 4 0 -307.0570114401 -.0000000023 .000014170 .000003794 5207923 323461 6 5 0 -307.0570114405 -.0000000004 .000003579 .000001088 5090124 330133 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570114405 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.34 TOTAL CPU TIME = 383.2 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 496.0 SECONDS, CPU UTILIZATION IS 77.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 383.5 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 498.0 SECONDS, CPU UTILIZATION IS 77.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 387.0 ( 6.4 MIN) TOTAL WALL CLOCK TIME= 500.0 SECONDS, CPU UTILIZATION IS 77.40% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404542 -.114561 -.037730 .422139 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -307.0570114405 6.639241250E-04 2.199330264E-03-3.042179125E-03-1.340527137E-03-1.070423574E-03 1.268244129E-03 6.459834954E-04 1.466208701E-03-1.211441247E-03-1.202809592E-03 -7.756724708E-04 1.916799732E-03 4.305764103E-04-1.727213033E-05 4.927910380E-04 -1.006614044E-03-2.959773622E-04 3.092013813E-03 8.424534792E-04-4.387938920E-04 -1.914313625E-03-1.630264627E-04 9.765867684E-05 4.592979887E-05 3.889671953E-04 9.246413951E-04-1.015687827E-03-2.132416251E-04 9.955798581E-06-1.319411476E-03 4.932018088E-04-3.226059788E-04-6.884620989E-04 8.084717381E-05-9.577446939E-05 -3.123930622E-05 6.915145765E-04-1.315201710E-03 2.035128048E-03-6.589233463E-06 -3.056563746E-04-3.838314703E-04-3.097681777E-04-2.155863655E-04-8.634884081E-04 2.261953216E-04 9.677225819E-04 4.752048160E-04 3.557793349E-05-1.347532451E-04 1.166587592E-03-2.566652383E-04-6.777998451E-04-2.264438370E-05 -4.045416319E-01-1.145610429E-01-3.773013086E-02 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.043630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 387.1 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 500.0 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 387.1 ( 6.5 MIN) TOTAL WALL CLOCK TIME= 500.0 SECONDS, CPU UTILIZATION IS 77.42% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569634771 -307.0569634771 .001563667 .000000000 6812174 185325 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569831565 -.0000196794 .000570277 .000242106 6275333 257538 3 2 0 -307.0569848817 -.0000017252 .000252829 .000185712 6035194 275058 4 3 0 -307.0569853529 -.0000004712 .000112567 .000052090 5944510 281511 5 4 0 -307.0569854186 -.0000000657 .000086394 .000019112 5690914 297159 6 5 0 -307.0569854361 -.0000000175 .000014563 .000005269 5566869 304874 7 6 0 -307.0569854368 -.0000000007 .000005936 .000000887 5175751 321377 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.2 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569854368 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.36 TOTAL CPU TIME = 405.5 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 526.0 SECONDS, CPU UTILIZATION IS 77.08% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .32 TOTAL CPU TIME = 405.8 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 526.0 SECONDS, CPU UTILIZATION IS 77.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 409.3 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 528.0 SECONDS, CPU UTILIZATION IS 77.52% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.408055 -.117023 -.034247 .425883 $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -307.0569854368 5.973667658E-04 1.846031321E-03-3.144926452E-03-3.159120446E-03-1.122237686E-03 1.158590562E-03 1.496627512E-03 1.497418320E-03-1.109248063E-03-1.791379754E-03 -1.291287540E-03 1.767464315E-03-2.460761581E-04 8.509234556E-04 1.445563474E-03 -4.289489181E-03-1.190874530E-03 1.219773591E-03 8.685518396E-03-1.024611023E-03 -1.106329109E-03-2.241009338E-03 1.574824798E-03 2.222731524E-05 3.331370104E-04 9.317216970E-04-4.943626538E-04-2.310438619E-04 5.315208908E-05-1.381089636E-03 4.891312270E-04-3.321300748E-04-7.714065916E-04 4.461592391E-05-5.193577928E-05 -2.042794164E-05 6.924067630E-04-1.334813379E-03 2.038740175E-03-9.698713061E-06 -3.043614535E-04-3.872221722E-04-3.052273295E-04-2.190977534E-04-8.636749364E-04 2.229391502E-04 9.685419276E-04 4.766387972E-04 2.778335131E-05-1.462561806E-04 1.169625177E-03-3.164813102E-04-7.050082097E-04-1.993585032E-05 -4.080554895E-01-1.170229816E-01-3.424719687E-02 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.967851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 409.4 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 528.0 SECONDS, CPU UTILIZATION IS 77.53% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 409.4 ( 6.8 MIN) TOTAL WALL CLOCK TIME= 528.0 SECONDS, CPU UTILIZATION IS 77.54% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569765314 -307.0569765314 .001997071 .000000000 6811116 185340 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569958323 -.0000193009 .000721849 .000206556 6260697 258659 3 2 0 -307.0569974680 -.0000016357 .000236328 .000138371 6037271 274467 4 3 0 -307.0569979011 -.0000004330 .000101098 .000046701 5963379 279675 5 4 0 -307.0569979602 -.0000000591 .000085058 .000018286 5660934 298648 6 5 0 -307.0569979772 -.0000000169 .000014492 .000003631 5575225 303503 7 6 0 -307.0569979780 -.0000000009 .000006510 .000000773 5137165 322743 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.2 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569979780 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.37 TOTAL CPU TIME = 427.8 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 554.0 SECONDS, CPU UTILIZATION IS 77.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 428.1 ( 7.1 MIN) TOTAL WALL CLOCK TIME= 554.0 SECONDS, CPU UTILIZATION IS 77.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.50 TOTAL CPU TIME = 431.6 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 560.0 SECONDS, CPU UTILIZATION IS 77.08% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.408863 -.114987 -.034063 .426088 $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -307.0569979780 6.189581586E-04 2.168565737E-03-3.132812604E-03-2.252619486E-03-4.240640421E-03 1.127986783E-03 1.317059511E-03 7.910984815E-04-1.122656079E-03-1.698912008E-03 -1.264249283E-03 1.770940752E-03 5.074833390E-04 8.243064074E-04 1.423101785E-03 -8.205567042E-04-2.066115035E-03 1.176756342E-03 1.318458582E-04 7.386397663E-03 -9.172908817E-04 1.370220929E-03-2.343219512E-03-6.181857355E-05 3.039413302E-08 8.818201099E-04-4.886475918E-04-1.795504282E-04-2.129114287E-05-1.384686996E-03 4.796294431E-04-3.195113057E-04-7.712900594E-04 1.199525423E-04-1.141809477E-04 -2.557902876E-05 6.936925347E-04-1.308782540E-03 2.040560296E-03-1.013528919E-05 -3.035142861E-04-3.761285540E-04-3.090052498E-04-2.275982396E-04-8.647078160E-04 2.268606569E-04 9.652958479E-04 4.623744622E-04 6.570969636E-05-1.283692313E-04 1.165521586E-03-2.606638894E-04-6.800123013E-04-2.162382301E-05 -4.088629966E-01-1.149869253E-01-3.406347029E-02 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .086553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 431.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 560.0 SECONDS, CPU UTILIZATION IS 77.09% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 431.7 ( 7.2 MIN) TOTAL WALL CLOCK TIME= 560.0 SECONDS, CPU UTILIZATION IS 77.09% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570216569 -307.0570216569 .000688862 .000000000 6812896 185307 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570324423 -.0000107854 .000411630 .000109135 6228966 263909 3 2 0 -307.0570333300 -.0000008876 .000217607 .000046402 5890050 288691 4 3 0 -307.0570334496 -.0000001197 .000013774 .000009335 5736980 297636 5 4 0 -307.0570334521 -.0000000025 .000018521 .000003332 5200127 323805 6 5 0 -307.0570334524 -.0000000003 .000002460 .000001476 5127052 327899 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.3 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570334524 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.42 TOTAL CPU TIME = 447.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 580.0 SECONDS, CPU UTILIZATION IS 77.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 447.5 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 580.0 SECONDS, CPU UTILIZATION IS 77.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 451.0 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 586.0 SECONDS, CPU UTILIZATION IS 76.96% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404394 -.114327 -.038276 .421983 $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -307.0570334524 6.651740910E-04 2.207743383E-03-3.064191349E-03-1.335387656E-03-1.119024015E-03 2.184037183E-04 6.258834858E-04 1.458808774E-03-9.534629879E-04-1.186928660E-03 -7.480734891E-04 1.656196191E-03 3.889752662E-04 6.673242396E-06 1.568141956E-03 -8.496710441E-04-3.370972746E-04 2.691195186E-04 7.060944825E-04-3.515617364E-04 8.738048154E-04-1.335419651E-04 5.511548752E-05-5.295362485E-04 3.815557414E-04 9.130734263E-04-4.259690611E-04-2.161935949E-04 1.760506850E-05-1.295307525E-03 4.913742891E-04-3.206811743E-04-7.792328335E-04 8.322978167E-05-9.892682467E-05 5.553290404E-05 6.909536496E-04-1.317784261E-03 2.029814098E-03-1.098375243E-05 -3.081836466E-04-3.799021969E-04-3.093917310E-04-2.165582950E-04-8.622283036E-04 2.300839804E-04 9.725821137E-04 4.768994028E-04 5.213544843E-05-1.272772269E-04 1.164813353E-03-2.733618041E-04-6.864335516E-04-2.289545174E-05 -4.043935522E-01-1.143274608E-01-3.827612193E-02 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.395370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 451.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 586.0 SECONDS, CPU UTILIZATION IS 76.97% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 451.1 ( 7.5 MIN) TOTAL WALL CLOCK TIME= 586.0 SECONDS, CPU UTILIZATION IS 76.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570197280 -307.0570197280 .000873645 .000000000 6812250 185307 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570229622 -.0000032342 .000229154 .000080103 6008868 274629 3 2 0 -307.0570232010 -.0000002388 .000117742 .000038610 5837824 287455 4 3 0 -307.0570232534 -.0000000524 .000027229 .000003972 5641624 296867 5 4 0 -307.0570232553 -.0000000018 .000008352 .000002970 5280900 315180 6 5 0 -307.0570232555 -.0000000003 .000002325 .000001018 4964981 331030 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570232555 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.32 TOTAL CPU TIME = 466.4 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 606.0 SECONDS, CPU UTILIZATION IS 76.97% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 466.8 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 606.0 SECONDS, CPU UTILIZATION IS 77.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 470.3 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 610.0 SECONDS, CPU UTILIZATION IS 77.09% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404206 -.112179 -.034072 .420865 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -307.0570232555 6.650866660E-04 2.204453358E-03-3.133236617E-03-1.212194670E-03-1.190543234E-03 1.138041477E-03 6.230246896E-04 1.440609765E-03-1.100330545E-03-1.187258012E-03 -7.616130414E-04 1.767419106E-03 3.180275987E-04-1.894295786E-05 1.422584948E-03 -1.087263770E-03-3.494407423E-05 1.193740808E-03-1.281086799E-03 1.105674547E-03 -9.566483624E-04 2.090163196E-03-1.560250897E-03-6.709913167E-05 3.919012649E-04 9.086671733E-04-4.945816006E-04-2.313146141E-04 3.188500897E-05-1.383233391E-03 4.909929424E-04-3.199086500E-04-7.721911867E-04 8.540828487E-05-1.012699871E-04 -2.384538960E-05 6.679587488E-04-1.328458249E-03 2.036286306E-03-1.699977652E-05 -3.093336183E-04-3.852508779E-04-3.085222205E-04-2.192282572E-04-8.642345524E-04 2.094307683E-04 9.592368681E-04 4.752995771E-04 5.401558132E-05-1.249265559E-04 1.167811848E-03-2.713698693E-04-6.811071979E-04-2.053241512E-05 -4.042062301E-01-1.121787437E-01-3.407172719E-02 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.472847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 470.3 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 610.0 SECONDS, CPU UTILIZATION IS 77.10% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 470.4 ( 7.8 MIN) TOTAL WALL CLOCK TIME= 610.0 SECONDS, CPU UTILIZATION IS 77.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570150749 -307.0570150749 .000973130 .000000000 6811765 185345 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570188616 -.0000037867 .000257566 .000096537 6036938 273629 3 2 0 -307.0570191516 -.0000002900 .000138619 .000043298 5867513 285171 4 3 0 -307.0570192172 -.0000000656 .000033462 .000004410 5667579 295095 5 4 0 -307.0570192195 -.0000000023 .000011294 .000003530 5318215 313397 6 5 0 -307.0570192201 -.0000000006 .000002601 .000001160 4994512 330117 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.3 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570192201 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.42 TOTAL CPU TIME = 485.8 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 628.0 SECONDS, CPU UTILIZATION IS 77.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 486.1 ( 8.1 MIN) TOTAL WALL CLOCK TIME= 628.0 SECONDS, CPU UTILIZATION IS 77.41% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 489.6 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 634.0 SECONDS, CPU UTILIZATION IS 77.23% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.401794 -.114594 -.034263 .419219 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -307.0570192201 6.782094667E-04 2.202258702E-03-3.131783485E-03-1.063395383E-03-1.303043042E-03 1.132719089E-03 5.909822754E-04 1.419337880E-03-1.101722280E-03-1.198465665E-03 -7.508245532E-04 1.767852857E-03 3.492148376E-04 1.940224921E-05 1.420456622E-03 -9.864802794E-04-2.363803219E-04 1.187701315E-03 2.288777272E-03-2.828591761E-03 -1.042532397E-03-1.779000333E-03 2.619422350E-03 3.050411863E-05 3.859464186E-04 9.250270782E-04-4.931499481E-04-2.247566806E-04 2.246044465E-05-1.383402342E-03 4.923876190E-04-3.208574235E-04-7.719933756E-04 9.321094354E-05-1.070857481E-04 -2.422104444E-05 6.926630106E-04-1.314583269E-03 2.035303478E-03-1.212888736E-05 -3.039874092E-04-3.915030430E-04-3.083305193E-04-2.081106356E-04-8.646184040E-04 2.223737846E-04 9.734200419E-04 4.825709868E-04 5.179524871E-05-1.260362996E-04 1.167667443E-03-2.730031216E-04-6.818282827E-04-1.984958926E-05 -4.017941939E-01-1.145937978E-01-3.426311377E-02 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .124291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 489.7 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 634.0 SECONDS, CPU UTILIZATION IS 77.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 489.8 ( 8.2 MIN) TOTAL WALL CLOCK TIME= 634.0 SECONDS, CPU UTILIZATION IS 77.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570295105 -307.0570295105 .000563174 .000000000 6811839 185306 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570310967 -.0000015862 .000161018 .000071660 5973468 279426 3 2 0 -307.0570312938 -.0000001971 .000093900 .000034072 5717523 297546 4 3 0 -307.0570313351 -.0000000413 .000007387 .000003471 5644046 302119 5 4 0 -307.0570313358 -.0000000007 .000003647 .000001765 5016877 330717 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570313358 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.92 TOTAL CPU TIME = 502.7 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 652.0 SECONDS, CPU UTILIZATION IS 77.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .32 TOTAL CPU TIME = 503.0 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 652.0 SECONDS, CPU UTILIZATION IS 77.15% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 506.5 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 656.0 SECONDS, CPU UTILIZATION IS 77.21% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404388 -.114501 -.030610 .421399 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -307.0570313358 6.632946453E-04 2.197853926E-03-3.184187940E-03-1.336253175E-03-1.096847810E-03 1.205712845E-03 6.264241440E-04 1.470453237E-03-1.017062572E-03-1.185497134E-03 -7.498904135E-04 1.759713734E-03 3.762834507E-04 1.036793217E-05 1.505767930E-03 -8.911157459E-04-3.478394212E-04 1.250282761E-03 8.594333736E-04-4.782519881E-04 -1.509516354E-03-2.244984590E-04 1.522828006E-04 3.181343700E-04 3.797498544E-04 9.142126005E-04-5.463825704E-04-2.216800153E-04 1.949808728E-05-1.383239548E-03 4.906229172E-04-3.200819180E-04-7.844404967E-04 8.089199487E-05-9.540654587E-05 -2.435532069E-05 6.895904328E-04-1.314927345E-03 2.044684132E-03-1.755105508E-05 -3.068358771E-04-3.903974209E-04-3.090686730E-04-2.151473665E-04-8.697625582E-04 2.374787995E-04 9.679201932E-04 4.746740851E-04 6.224248479E-05-1.200538811E-04 1.168878915E-03-2.803478324E-04-6.873062114E-04-1.850399209E-05 -4.043884904E-01-1.145009160E-01-3.061030389E-02 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.093560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 506.6 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 656.0 SECONDS, CPU UTILIZATION IS 77.22% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 506.6 ( 8.4 MIN) TOTAL WALL CLOCK TIME= 656.0 SECONDS, CPU UTILIZATION IS 77.23% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570225626 -307.0570225626 .000666684 .000000000 6811801 185329 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570239152 -.0000013526 .000167133 .000037360 5891537 282407 3 2 0 -307.0570240156 -.0000001004 .000081833 .000019028 5676015 297269 4 3 0 -307.0570240321 -.0000000164 .000012812 .000005039 5525754 305060 5 4 0 -307.0570240330 -.0000000009 .000004480 .000001342 5072111 327730 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570240330 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.89 TOTAL CPU TIME = 519.5 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 672.0 SECONDS, CPU UTILIZATION IS 77.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 519.9 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 674.0 SECONDS, CPU UTILIZATION IS 77.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 523.4 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 678.0 SECONDS, CPU UTILIZATION IS 77.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403261 -.115677 -.034167 .420913 $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -307.0570240330 6.664183510E-04 2.184712058E-03-3.133843415E-03-1.403571105E-03-1.097658949E-03 1.143175542E-03 6.154508622E-04 1.478894544E-03-1.100585480E-03-1.221376812E-03 -7.130996301E-04 1.770967564E-03 5.032461537E-04 2.876601219E-04 1.420635921E-03 -1.886019978E-03-1.157068257E-03 1.192045418E-03 7.656695745E-04-8.088873264E-04 -9.981022964E-04-1.604352463E-04 1.010240999E-04-1.996164359E-05 1.379756442E-03 1.795737070E-03-5.032631060E-04-2.109458345E-04 1.354405314E-05-1.385175211E-03 4.951771226E-04-3.087095584E-04-7.718935139E-04 8.148723498E-05-9.605681876E-05 -2.391842032E-05 6.916170668E-04-1.315692052E-03 2.036434617E-03-8.668780758E-06 -3.050823182E-04-3.852519851E-04-3.099314936E-04-2.148862645E-04-8.649920123E-04 2.277052256E-04 9.679697809E-04 4.752902448E-04 5.061526070E-05-1.274054637E-04 1.168446235E-03-2.761940353E-04-6.849950913E-04-2.000845840E-05 -4.032611034E-01-1.156770792E-01-3.416683744E-02 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.497268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 523.4 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 678.0 SECONDS, CPU UTILIZATION IS 77.20% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 523.5 ( 8.7 MIN) TOTAL WALL CLOCK TIME= 678.0 SECONDS, CPU UTILIZATION IS 77.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569992959 -307.0569992959 .001247225 .000000000 6811679 185335 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570049170 -.0000056211 .000323095 .000109994 5918933 280835 3 2 0 -307.0570053458 -.0000004288 .000179650 .000046572 5846017 287355 4 3 0 -307.0570054427 -.0000000969 .000048960 .000006727 5675458 295502 5 4 0 -307.0570054457 -.0000000031 .000013522 .000004617 5317259 314775 6 5 0 -307.0570054458 -.0000000001 .000003047 .000001507 4989264 331497 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.1 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570054458 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.29 TOTAL CPU TIME = 538.8 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 698.0 SECONDS, CPU UTILIZATION IS 77.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 539.1 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 698.0 SECONDS, CPU UTILIZATION IS 77.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 542.6 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 704.0 SECONDS, CPU UTILIZATION IS 77.08% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.406128 -.116932 -.034241 .424011 $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -307.0570054458 6.660120912E-04 2.195568935E-03-3.132859924E-03-1.345868125E-03-1.076486821E-03 1.140178822E-03 6.311409247E-04 1.482548997E-03-1.100639099E-03-1.141145769E-03 -7.678137068E-04 1.765779598E-03 2.490767175E-04-1.897800015E-04 1.422139424E-03 -1.686325819E-03-3.756079539E-03 1.190991023E-03 8.300223057E-04-4.621497281E-04 -9.987878863E-04-1.760910053E-04 1.070269645E-04-1.853691283E-05 1.245308309E-03 4.545732278E-03-4.985643726E-04-2.157059307E-04 2.932594829E-05-1.383472308E-03 4.864911242E-04-3.315764839E-04-7.721825076E-04 8.008623066E-05-9.683281263E-05 -2.366300796E-05 6.898373420E-04-1.315908378E-03 2.036531714E-03-8.536632071E-06 -3.051719438E-04-3.847917423E-04-3.099874558E-04-2.152546982E-04-8.649846384E-04 2.278490568E-04 9.677424295E-04 4.747574026E-04 5.178418962E-05-1.268922937E-04 1.168151258E-03-2.739475465E-04-6.839991459E-04-2.004684080E-05 -4.061276154E-01-1.169319651E-01-3.424063718E-02 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .046604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 542.7 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 704.0 SECONDS, CPU UTILIZATION IS 77.09% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 542.7 ( 9.0 MIN) TOTAL WALL CLOCK TIME= 704.0 SECONDS, CPU UTILIZATION IS 77.09% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570342704 -307.0570342704 .000556138 .000000000 6811802 185301 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570358170 -.0000015466 .000160176 .000068301 5895127 288891 3 2 0 -307.0570360134 -.0000001964 .000094633 .000031467 5614146 306124 4 3 0 -307.0570360557 -.0000000423 .000007731 .000003532 5566508 308936 5 4 0 -307.0570360562 -.0000000004 .000003767 .000001429 4897215 339239 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.5 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570360562 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.65 TOTAL CPU TIME = 555.4 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 720.0 SECONDS, CPU UTILIZATION IS 77.14% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 555.7 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 720.0 SECONDS, CPU UTILIZATION IS 77.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 559.2 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 726.0 SECONDS, CPU UTILIZATION IS 77.03% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404481 -.114350 -.030383 .421431 $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -307.0570360562 6.638755363E-04 2.197975797E-03-3.133878006E-03-1.335642873E-03-1.093411252E-03 1.224538805E-03 6.263496935E-04 1.472386113E-03-1.109133293E-03-1.183262260E-03 -7.546426164E-04 1.855449758E-03 3.707539498E-04 6.677331028E-06 1.490577465E-03 -8.836516909E-04-3.420841539E-04 6.639273987E-04 8.117906425E-04-4.244851230E-04 -9.309857084E-04-1.719756185E-04 9.618738015E-05-7.164909936E-05 3.735223433E-04 9.158228980E-04-1.513665061E-04-2.240749065E-04 1.982734654E-05-1.438127308E-03 4.911948109E-04-3.210478641E-04-7.726960177E-04 8.061989892E-05-9.560398980E-05 -3.610546846E-05 6.902684054E-04-1.314836019E-03 2.035692862E-03-9.169436689E-06 -3.053898925E-04-3.845735841E-04-3.095412042E-04-2.154424672E-04-8.647192986E-04 2.282072717E-04 9.676755070E-04 4.749651089E-04 5.254442027E-05-1.258927315E-04 1.168355621E-03-2.718089749E-04-6.837162630E-04-2.027272870E-05 -4.044808344E-01-1.143496834E-01-3.038339693E-02 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.271437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 559.3 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 726.0 SECONDS, CPU UTILIZATION IS 77.04% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 559.3 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 726.0 SECONDS, CPU UTILIZATION IS 77.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570097674 -307.0570097674 .001266422 .000000000 6811493 185346 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570155408 -.0000057734 .000334188 .000104953 5924345 282019 3 2 0 -307.0570159828 -.0000004420 .000180892 .000052840 5850993 287347 4 3 0 -307.0570160836 -.0000001008 .000049948 .000009292 5676407 295719 5 4 0 -307.0570160869 -.0000000033 .000013498 .000004522 5343303 313969 6 5 0 -307.0570160877 -.0000000008 .000003444 .000001481 5015717 329943 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570160877 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.30 TOTAL CPU TIME = 574.6 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 744.0 SECONDS, CPU UTILIZATION IS 77.24% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 575.0 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 746.0 SECONDS, CPU UTILIZATION IS 77.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.50 TOTAL CPU TIME = 578.5 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 750.0 SECONDS, CPU UTILIZATION IS 77.13% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.407279 -.115492 -.034032 .424703 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -307.0570160877 6.637259672E-04 2.198594370E-03-3.133370126E-03-1.327757769E-03-1.088388183E-03 1.139687685E-03 6.393735693E-04 1.456330588E-03-1.097602312E-03-1.241528612E-03 -7.308661767E-04 1.772587088E-03-3.171782367E-03-6.291064353E-04 1.535320870E-03 -1.083027178E-03-4.480230340E-04 1.194093969E-03 8.026801777E-04-3.871225423E-04 -9.936707449E-04-1.809268508E-04 9.225859081E-05-1.878307127E-05 3.911048370E-04 9.193866870E-04-4.962659639E-04 3.551098372E-03 7.186171296E-04-1.513088360E-03 5.008480970E-04-3.265544931E-04-7.749078808E-04 7.663846530E-05-9.588949100E-05 -2.359060503E-05 6.897955522E-04-1.315116190E-03 2.036597554E-03-8.373110774E-06 -3.052933514E-04-3.843767827E-04-3.100389238E-04-2.156886205E-04-8.649986228E-04 2.281078971E-04 9.674754626E-04 4.742992209E-04 5.293600723E-05-1.266549140E-04 1.168265857E-03-2.728741235E-04-6.839593973E-04-2.019777408E-05 -4.072792280E-01-1.154920790E-01-3.403243992E-02 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.109084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 578.5 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 750.0 SECONDS, CPU UTILIZATION IS 77.14% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 578.6 ( 9.6 MIN) TOTAL WALL CLOCK TIME= 750.0 SECONDS, CPU UTILIZATION IS 77.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570269054 -307.0570269054 .000592382 .000000000 6812007 185308 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570280938 -.0000011884 .000159866 .000039799 5875970 284843 3 2 0 -307.0570281817 -.0000000879 .000088461 .000022910 5639440 299408 4 3 0 -307.0570281949 -.0000000132 .000014153 .000006164 5522511 305772 5 4 0 -307.0570281957 -.0000000009 .000004059 .000001598 5093133 326551 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570281957 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.84 TOTAL CPU TIME = 591.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 768.0 SECONDS, CPU UTILIZATION IS 77.01% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 591.8 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 768.0 SECONDS, CPU UTILIZATION IS 77.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 595.3 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 772.0 SECONDS, CPU UTILIZATION IS 77.11% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405556 -.112662 -.034192 .422301 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -307.0570281957 6.629308297E-04 2.198397330E-03-3.132606323E-03-1.330955171E-03-1.104134975E-03 1.139812891E-03 6.169315212E-04 1.407403144E-03-1.102655664E-03-1.564890858E-03 -7.654114473E-04 1.779896816E-03-2.888204422E-04-8.860893324E-04 1.443037999E-03 -5.948082834E-04-2.254259230E-04 1.176508306E-03 8.447986467E-04-4.705420050E-04 -1.000004141E-03-1.581072320E-04 9.895900533E-05-1.860234914E-05 3.754319723E-04 9.241320927E-04-4.929531879E-04 4.950161587E-04 9.087354868E-04-1.406613774E-03 4.977587163E-04-3.106576520E-04-7.715418409E-04 6.454915094E-05-9.890051525E-05 -2.381531394E-05 6.903097970E-04-1.314584786E-03 2.036315485E-03-8.931803956E-06 -3.052717674E-04-3.850217393E-04-3.096945661E-04-2.149461895E-04-8.649527751E-04 2.274492539E-04 9.678150375E-04 4.750911971E-04 5.324292440E-05-1.263125547E-04 1.167753857E-03-2.722106061E-04-6.831649490E-04-1.964944299E-05 -4.055563989E-01-1.126620733E-01-3.419181773E-02 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.089248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 595.3 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 772.0 SECONDS, CPU UTILIZATION IS 77.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 595.4 ( 9.9 MIN) TOTAL WALL CLOCK TIME= 772.0 SECONDS, CPU UTILIZATION IS 77.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570431839 -307.0570431839 .000561106 .000000000 6811952 185302 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570447429 -.0000015589 .000160446 .000060949 5885691 287718 3 2 0 -307.0570449369 -.0000001941 .000093996 .000027843 5625562 302465 4 3 0 -307.0570449773 -.0000000404 .000009647 .000003984 5580695 304799 5 4 0 -307.0570449780 -.0000000007 .000003292 .000002546 5067422 328898 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570449780 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.79 TOTAL CPU TIME = 608.2 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 788.0 SECONDS, CPU UTILIZATION IS 77.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 608.5 ( 10.1 MIN) TOTAL WALL CLOCK TIME= 790.0 SECONDS, CPU UTILIZATION IS 77.03% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 612.0 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 796.0 SECONDS, CPU UTILIZATION IS 76.89% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404219 -.114383 -.030210 .421176 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -307.0570449780 6.637989791E-04 2.199539126E-03-3.142766192E-03-1.339577100E-03-1.094591719E-03 1.132104945E-03 6.268037258E-04 1.469172262E-03-1.017979796E-03-1.188158960E-03 -7.540514724E-04 1.829085288E-03 4.940394777E-04 3.533296259E-05 9.111566503E-04 -8.838528357E-04-3.382943501E-04 1.249802520E-03 8.151698629E-04-4.303683902E-04 -9.103026659E-04-1.711834107E-04 9.621613994E-05-1.849110245E-05 3.790704726E-04 9.135810634E-04-5.481290140E-04-3.472083452E-04-2.240511200E-06-1.046062455E-03 4.889915791E-04-3.189622400E-04-8.228733619E-04 8.011767459E-05-9.645824732E-05 -2.382512569E-05 6.908871315E-04-1.315384151E-03 2.036171508E-03-8.743968866E-06 -3.052338285E-04-3.850730001E-04-3.094677955E-04-2.154378225E-04-8.650985809E-04 2.279763737E-04 9.675970421E-04 4.749456031E-04 5.465834099E-05-1.249773861E-04 1.167860656E-03-2.733211935E-04-6.854384781E-04-2.052587640E-05 -4.042193851E-01-1.143831859E-01-3.021042378E-02 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.888649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 612.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 796.0 SECONDS, CPU UTILIZATION IS 76.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 612.1 ( 10.2 MIN) TOTAL WALL CLOCK TIME= 796.0 SECONDS, CPU UTILIZATION IS 76.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570133416 -307.0570133416 .000885255 .000000000 6811724 185335 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570166209 -.0000032793 .000227657 .000082233 5899706 283653 3 2 0 -307.0570168692 -.0000002483 .000131692 .000038097 5794441 291735 4 3 0 -307.0570169216 -.0000000524 .000027320 .000004388 5600101 299939 5 4 0 -307.0570169231 -.0000000014 .000007525 .000003219 5236152 318895 6 5 0 -307.0570169235 -.0000000004 .000002098 .000000808 4884841 336297 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.0 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570169235 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.12 TOTAL CPU TIME = 627.3 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 814.0 SECONDS, CPU UTILIZATION IS 77.06% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 627.6 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 814.0 SECONDS, CPU UTILIZATION IS 77.10% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 631.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 818.0 SECONDS, CPU UTILIZATION IS 77.15% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405118 -.112027 -.034069 .421700 $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -307.0570169235 6.601540780E-04 2.213558683E-03-3.133249237E-03-1.389805906E-03-1.125821467E-03 1.143298406E-03 4.403833345E-04 1.780020721E-03-1.086150466E-03-3.281707038E-03 7.066882657E-04 1.849251520E-03 4.987034913E-04-1.010758896E-04 1.416496011E-03 -8.916355730E-04-3.733391613E-04 1.187858861E-03 8.105357235E-04-4.413031000E-04 -9.985926154E-04-1.711967632E-04 9.692798796E-05-1.909637874E-05 3.850281584E-04 9.090480868E-04-4.935913095E-04-2.116354803E-04 2.538567572E-05-1.385339181E-03 2.685801484E-03-1.907986067E-03-8.649804870E-04 9.106516815E-05-1.010921519E-04 -2.562755600E-05 6.859134577E-04-1.318646872E-03 2.036785279E-03-8.284105014E-06 -3.051998674E-04-3.849378897E-04-3.110644330E-04-2.139562082E-04-8.651280924E-04 2.280805379E-04 9.677860578E-04 4.749546418E-04 5.257206938E-05-1.268889761E-04 1.168754573E-03-2.729081961E-04-6.841057179E-04-2.070607824E-05 -4.051179869E-01-1.120267562E-01-3.406937687E-02 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.336913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 631.1 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 818.0 SECONDS, CPU UTILIZATION IS 77.16% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 631.2 ( 10.5 MIN) TOTAL WALL CLOCK TIME= 818.0 SECONDS, CPU UTILIZATION IS 77.16% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570195331 -307.0570195331 .000958673 .000000000 6812439 185276 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570232366 -.0000037036 .000249016 .000094613 5911741 282911 3 2 0 -307.0570235182 -.0000002816 .000139247 .000040587 5799962 290860 4 3 0 -307.0570235797 -.0000000615 .000031769 .000004773 5622287 298693 5 4 0 -307.0570235820 -.0000000023 .000009219 .000003694 5263245 317463 6 5 0 -307.0570235821 -.0000000001 .000002408 .000001103 4912599 334737 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.0 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570235821 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.17 TOTAL CPU TIME = 646.4 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 838.0 SECONDS, CPU UTILIZATION IS 77.13% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 646.7 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 838.0 SECONDS, CPU UTILIZATION IS 77.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 650.2 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 844.0 SECONDS, CPU UTILIZATION IS 77.04% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402019 -.114996 -.034331 .419550 $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -307.0570235821 6.613795384E-04 2.201013129E-03-3.133007854E-03-1.362898547E-03-1.088372757E-03 1.138316199E-03 5.316271580E-04 1.581628569E-03-1.097804428E-03 3.208179986E-04 -3.127135377E-03 1.675783121E-03 6.577704733E-04-1.842727186E-04 1.405743123E-03 -9.288434205E-04-3.974467431E-04 1.183865944E-03 8.005364436E-04-4.281926894E-04 -9.979767626E-04-1.700505991E-04 9.581019396E-05-1.839927964E-05 3.930682720E-04 9.029692393E-04-4.937534079E-04-2.269488356E-04 2.971008857E-05-1.381726672E-03 -1.143365691E-03 2.177038858E-03-6.687484633E-04 8.615119941E-05-8.490213113E-05 -2.178681839E-05 6.895819995E-04-1.315022873E-03 2.036447597E-03-8.764390440E-06 -3.054435504E-04-3.848696053E-04-3.096426755E-04-2.150987662E-04-8.649668183E-04 2.276664934E-04 9.675376708E-04 4.749257345E-04 5.384966791E-05-1.263672722E-04 1.168220181E-03-2.719350763E-04-6.834528719E-04-2.026179086E-05 -4.020188870E-01-1.149963611E-01-3.433132432E-02 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.112095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 650.3 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 844.0 SECONDS, CPU UTILIZATION IS 77.05% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 650.3 ( 10.8 MIN) TOTAL WALL CLOCK TIME= 844.0 SECONDS, CPU UTILIZATION IS 77.05% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570370324 -307.0570370324 .000553442 .000000000 6811958 185302 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570385847 -.0000015523 .000159769 .000067292 5884512 288323 3 2 0 -307.0570387816 -.0000001968 .000095182 .000032310 5606683 305305 4 3 0 -307.0570388236 -.0000000420 .000009022 .000004444 5567452 307286 5 4 0 -307.0570388244 -.0000000008 .000003185 .000002778 5059227 329191 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570388244 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.78 TOTAL CPU TIME = 663.1 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 860.0 SECONDS, CPU UTILIZATION IS 77.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 663.4 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 860.0 SECONDS, CPU UTILIZATION IS 77.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 667.0 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 864.0 SECONDS, CPU UTILIZATION IS 77.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404343 -.114619 -.030355 .421370 $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -307.0570388244 6.631722774E-04 2.198654965E-03-3.133776649E-03-1.336527899E-03-1.096273335E-03 1.231262081E-03 6.259828065E-04 1.465846028E-03-1.031780288E-03-1.100569214E-03 -8.381377020E-04 1.241256961E-03 3.786242510E-04 8.259596243E-06 1.487798087E-03 -8.913875708E-04-3.439292851E-04 1.269198834E-03 8.130021774E-04-4.288376160E-04 -1.005506102E-03-1.716071182E-04 9.651337604E-05-3.114544773E-05 3.811644951E-04 9.140910003E-04-4.941272063E-04-2.245955649E-04 2.003587807E-05-1.434312103E-03 4.015038188E-04-2.238667754E-04-4.268128209E-04 7.932889430E-05-9.385305754E-05 -7.969424728E-05 6.911339846E-04-1.315684211E-03 2.035211263E-03-8.778234376E-06 -3.049003614E-04-3.850911032E-04-3.094361012E-04-2.154483797E-04-8.653345441E-04 2.280386103E-04 9.674620297E-04 4.749883209E-04 5.437841332E-05-1.260408496E-04 1.168130850E-03-2.734280186E-04-6.838913008E-04-2.026588569E-05 -4.043432866E-01-1.146194953E-01-3.035525276E-02 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .385375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 667.0 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 864.0 SECONDS, CPU UTILIZATION IS 77.20% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 667.1 ( 11.1 MIN) TOTAL WALL CLOCK TIME= 864.0 SECONDS, CPU UTILIZATION IS 77.21% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570255155 -307.0570255155 .000621957 .000000000 6812097 185310 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570268709 -.0000013554 .000160919 .000039544 5974161 277929 3 2 0 -307.0570269718 -.0000001009 .000080993 .000019575 5721709 295046 4 3 0 -307.0570269888 -.0000000170 .000012019 .000006015 5576528 302141 5 4 0 -307.0570269896 -.0000000008 .000004397 .000001443 5077821 326556 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.9 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570269896 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.99 TOTAL CPU TIME = 680.0 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 882.0 SECONDS, CPU UTILIZATION IS 77.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 680.4 ( 11.3 MIN) TOTAL WALL CLOCK TIME= 882.0 SECONDS, CPU UTILIZATION IS 77.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 683.9 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 888.0 SECONDS, CPU UTILIZATION IS 77.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403015 -.116099 -.034212 .420798 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -307.0570269896 6.767786790E-04 2.205589162E-03-3.131821379E-03-1.222078749E-03-8.274762332E-04 1.143989291E-03-3.556018254E-04 6.605678795E-04-1.110908213E-03-1.238899113E-03 -1.139167414E-03 1.761955703E-03 3.073871049E-04 1.033828128E-05 1.423512692E-03 -9.015520153E-04-3.383119094E-04 1.186000185E-03 7.753036435E-04-3.915649877E-04 -9.960932817E-04-1.664659285E-04 1.085761003E-04-1.858740712E-05 3.817774515E-04 9.134977090E-04-4.936616462E-04-2.253959305E-04 2.978887963E-06-1.383794300E-03 5.014236328E-04-3.153776523E-04-7.732292445E-04 1.086570741E-03 7.897363695E-04 -1.532631756E-05 6.908034695E-04-1.315690792E-03 2.035975349E-03-8.046898099E-06 -3.059280499E-04-3.841943978E-04-3.093719049E-04-2.156617662E-04-8.649003999E-04 2.285617769E-04 9.668140500E-04 4.744148444E-04 5.299941363E-05-1.259221321E-04 1.170722813E-03-2.741935401E-04-6.829975027E-04-2.405428974E-05 -4.030151424E-01-1.160993199E-01-3.421185558E-02 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.359878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 684.0 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 888.0 SECONDS, CPU UTILIZATION IS 77.02% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 684.0 ( 11.4 MIN) TOTAL WALL CLOCK TIME= 888.0 SECONDS, CPU UTILIZATION IS 77.03% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570091016 -307.0570091016 .001246126 .000000000 6812494 185269 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570147281 -.0000056265 .000334270 .000113144 5987573 276790 3 2 0 -307.0570151624 -.0000004343 .000179511 .000050572 5900590 284330 4 3 0 -307.0570152636 -.0000001011 .000050033 .000006618 5700810 293487 5 4 0 -307.0570152671 -.0000000035 .000015297 .000004488 5346206 312578 6 5 0 -307.0570152675 -.0000000004 .000003247 .000001511 5020936 329225 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.3 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570152675 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.43 TOTAL CPU TIME = 699.4 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 908.0 SECONDS, CPU UTILIZATION IS 77.03% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .32 TOTAL CPU TIME = 699.8 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 908.0 SECONDS, CPU UTILIZATION IS 77.06% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.53 TOTAL CPU TIME = 703.3 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 77.11% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.406015 -.116601 -.034277 .423814 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -307.0570152675 6.468119740E-04 2.207312081E-03-3.134628098E-03-1.460691907E-03-1.318738470E-03 1.136072809E-03-2.059124510E-04-2.013437144E-03-1.150562325E-03-1.167147028E-03 -7.844052086E-04 1.765597603E-03 3.630225314E-04 2.993070374E-05 1.418828484E-03 -8.850090489E-04-3.340713263E-04 1.186024744E-03 8.565305336E-04-4.485227732E-04 -1.001470882E-03-1.763980269E-04 8.452674227E-05-1.864537015E-05 3.804503478E-04 9.127477128E-04-4.932053796E-04-2.213703260E-04 1.619078537E-05-1.383681806E-03 4.859802573E-04-3.098631101E-04-7.703493167E-04 9.847021972E-04 3.626219842E-03 3.370440430E-05 6.935058886E-04-1.312464929E-03 2.037913480E-03-9.837786832E-06 -3.045666001E-04-3.857755400E-04-3.092203208E-04-2.155074046E-04-8.649210872E-04 2.260512532E-04 9.691656416E-04 4.755045842E-04 6.093189953E-05-1.257737498E-04 1.164822276E-03-2.623999791E-04-6.787427926E-04-1.522858034E-05 -4.060145671E-01-1.166006700E-01-3.427695945E-02 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.031347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 703.3 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 77.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 703.4 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 912.0 SECONDS, CPU UTILIZATION IS 77.13% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570296170 -307.0570296170 .000563221 .000000000 6811908 185302 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570311666 -.0000015496 .000160683 .000070265 5932855 284382 3 2 0 -307.0570313606 -.0000001939 .000093468 .000032012 5707958 299475 4 3 0 -307.0570314019 -.0000000413 .000007629 .000003488 5641526 303770 5 4 0 -307.0570314026 -.0000000007 .000004099 .000001429 4956157 335632 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.7 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570314026 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.82 TOTAL CPU TIME = 716.2 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 928.0 SECONDS, CPU UTILIZATION IS 77.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 716.5 ( 11.9 MIN) TOTAL WALL CLOCK TIME= 928.0 SECONDS, CPU UTILIZATION IS 77.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 720.1 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 934.0 SECONDS, CPU UTILIZATION IS 77.09% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404555 -.114458 -.030595 .421546 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -307.0570314026 6.640176137E-04 2.203220869E-03-3.163805165E-03-1.342933162E-03-1.104465417E-03 1.206246756E-03 6.195821826E-04 1.429490145E-03-1.617055225E-03-1.185997194E-03 -7.480757074E-04 1.835887622E-03 3.762786402E-04 1.290591406E-05 1.509974659E-03 -8.920178433E-04-3.434303215E-04 1.178168812E-03 8.152226903E-04-4.317980805E-04 -9.193821648E-04-1.711331531E-04 9.546588827E-05-1.946618264E-05 3.809410919E-04 9.139568437E-04-5.059578654E-04-2.210609285E-04 1.921693699E-05-1.383699878E-03 4.893635115E-04-3.188083336E-04-8.280812117E-04 8.701116505E-05-4.662433672E-05 3.094102175E-04 6.894250911E-04-1.315491161E-03 2.032851254E-03-9.192626268E-06 -3.046808494E-04-3.848289440E-04-3.098824096E-04-2.150116564E-04-8.644895479E-04 2.281069402E-04 9.670235218E-04 4.749346609E-04 6.001870295E-05-1.213888476E-04 1.162380364E-03-2.777503046E-04-6.915054072E-04-2.308816037E-05 -4.045545024E-01-1.144582880E-01-3.059456850E-02 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.524270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 720.1 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 934.0 SECONDS, CPU UTILIZATION IS 77.10% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 720.2 ( 12.0 MIN) TOTAL WALL CLOCK TIME= 934.0 SECONDS, CPU UTILIZATION IS 77.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569827220 -307.0569827220 .001358348 .000000000 6814219 185199 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569959719 -.0000132499 .000492258 .000139762 6064764 268466 3 2 0 -307.0569968751 -.0000009033 .000317275 .000043476 5761608 288537 4 3 0 -307.0569969810 -.0000001059 .000037752 .000008936 5649593 295592 5 4 0 -307.0569969858 -.0000000048 .000007211 .000001820 5235181 317908 6 5 0 -307.0569969860 -.0000000002 .000003058 .000000470 4856329 335451 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.1 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569969860 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.27 TOTAL CPU TIME = 735.4 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 954.0 SECONDS, CPU UTILIZATION IS 77.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 735.8 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 954.0 SECONDS, CPU UTILIZATION IS 77.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 739.3 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 960.0 SECONDS, CPU UTILIZATION IS 77.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .012557 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404761 -.113191 -.034274 .421686 $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -307.0569969860 -6.161189736E-04 2.607953524E-03-3.190188245E-03-1.596562967E-03-7.825083215E-04 1.098825150E-03 5.753509694E-04 1.430590337E-03-1.102591218E-03-1.193464198E-03 -7.353090733E-04 1.770291926E-03 3.744146694E-04 1.296705334E-05 1.420179829E-03 -8.925732514E-04-3.307579279E-04 1.186746976E-03 8.136435894E-04-4.260779111E-04 -9.976631443E-04-1.934793532E-04 9.779420856E-05-1.977467188E-05 3.824735491E-04 9.130620097E-04-4.937147742E-04-2.218359764E-04 1.932200540E-05-1.383531078E-03 4.868265408E-04-3.216532593E-04-7.716696286E-04 8.127481841E-05-9.282075214E-05 -2.459777864E-05 6.464285307E-03-6.471453871E-04 1.947368801E-03-6.613817216E-04 -5.127970624E-04-1.844397585E-05-3.245567831E-03-1.181123034E-03-8.911878442E-04 -3.792376532E-04 8.285204106E-04 3.120135027E-04 7.825524959E-05-1.625965817E-04 1.168059637E-03-2.563027614E-04-7.174202374E-04-1.012346251E-05 -4.047614237E-01-1.131913885E-01-3.427449930E-02 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .900874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 739.3 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 960.0 SECONDS, CPU UTILIZATION IS 77.02% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 739.4 ( 12.3 MIN) TOTAL WALL CLOCK TIME= 960.0 SECONDS, CPU UTILIZATION IS 77.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570031527 -307.0570031527 .001158979 .000000000 6811950 185311 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570164486 -.0000132959 .000362547 .000152768 6032747 269988 3 2 0 -307.0570173543 -.0000009057 .000207550 .000053982 5805229 284629 4 3 0 -307.0570174598 -.0000001055 .000040421 .000010339 5681283 292590 5 4 0 -307.0570174653 -.0000000056 .000010098 .000002978 5292148 314844 6 5 0 -307.0570174657 -.0000000004 .000004078 .000001650 5002972 329662 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570174657 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.38 TOTAL CPU TIME = 754.8 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 980.0 SECONDS, CPU UTILIZATION IS 77.02% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 755.1 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 980.0 SECONDS, CPU UTILIZATION IS 77.05% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 758.6 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 982.0 SECONDS, CPU UTILIZATION IS 77.25% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.000107 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404128 -.113658 -.033915 .421174 $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -307.0570174657 1.081866734E-03 6.918503972E-04-3.064663223E-03-1.406541143E-03-9.585822279E-04 1.123964591E-03 5.858591265E-04 1.452026887E-03-1.096224704E-03-1.194312491E-03 -7.444584176E-04 1.769690095E-03 3.711673985E-04 1.564232686E-05 1.420490172E-03 -8.888614563E-04-3.432411611E-04 1.185505500E-03 7.919244910E-04-4.240499497E-04 -1.001693082E-03-1.844171132E-04 9.595323230E-05-1.849216634E-05 3.804616605E-04 9.126859237E-04-4.935124615E-04-2.213710954E-04 1.917741774E-05-1.383512222E-03 4.877786151E-04-3.212516210E-04-7.723889819E-04 8.006933340E-05-9.343579884E-05 -2.431784121E-05 1.414552714E-03 4.388221927E-03 2.155101451E-03-2.355231964E-04 -1.545275440E-03 7.810033599E-04-1.263500106E-03-1.189476811E-03-8.754923969E-04 6.835374240E-05-7.730453017E-04-9.065412561E-04 2.025046684E-04-2.885892102E-04 1.173900007E-03-7.001187528E-05-8.941521731E-04 2.718315771E-05 -4.041276971E-01-1.136577236E-01-3.391534547E-02 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.148510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 758.7 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 982.0 SECONDS, CPU UTILIZATION IS 77.26% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 758.8 ( 12.6 MIN) TOTAL WALL CLOCK TIME= 982.0 SECONDS, CPU UTILIZATION IS 77.27% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0569657146 -307.0569657146 .001337379 .000000000 6810992 185302 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0569793956 -.0000136810 .000528113 .000164970 5969632 274533 3 2 0 -307.0569804234 -.0000010279 .000313598 .000046518 5689406 291295 4 3 0 -307.0569805602 -.0000001367 .000029316 .000003869 5570397 297878 5 4 0 -307.0569805613 -.0000000011 .000007451 .000001211 4971294 328247 6 5 0 -307.0569805612 .0000000001 .000001409 .000000234 4684742 342984 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 14.8 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 1.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0569805612 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 14.94 TOTAL CPU TIME = 773.7 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1002.0 SECONDS, CPU UTILIZATION IS 77.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 774.0 ( 12.9 MIN) TOTAL WALL CLOCK TIME= 1006.0 SECONDS, CPU UTILIZATION IS 76.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 777.5 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 1010.0 SECONDS, CPU UTILIZATION IS 76.98% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .006234 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404688 -.114260 -.031842 .421713 $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -307.0569805612 5.952253210E-04 2.262521471E-03-4.079729743E-03-1.326910773E-03-1.107940383E-03 1.128952263E-03 6.284717640E-04 1.473135974E-03-1.088476406E-03-1.182881169E-03 -7.491830445E-04 1.770954378E-03 3.745210161E-04 1.103022641E-05 1.421757181E-03 -8.933823924E-04-3.442343714E-04 1.184516487E-03 8.145711835E-04-4.254703781E-04 -1.004825498E-03-1.709858935E-04 9.484647252E-05-1.050667398E-05 3.812182059E-04 9.139084326E-04-4.941984666E-04-2.210806008E-04 1.926640785E-05-1.383835257E-03 4.916743403E-04-3.206807996E-04-7.733248588E-04 8.039780273E-05-9.430462594E-05 -2.716320439E-05 6.183796051E-04-1.151382082E-03 8.412915850E-03 3.770140078E-04 8.113290370E-04-3.015426808E-03-3.427993405E-04-2.298287525E-04-1.454723083E-03 3.757331853E-05-4.063789099E-04-1.763362965E-03-1.967163500E-04 1.542077107E-04 1.150211853E-03-6.429003807E-05-9.108423854E-04 2.626495221E-05 -4.046877917E-01-1.142604743E-01-3.184154864E-02 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.219703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 777.6 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 1010.0 SECONDS, CPU UTILIZATION IS 76.99% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 777.7 ( 13.0 MIN) TOTAL WALL CLOCK TIME= 1010.0 SECONDS, CPU UTILIZATION IS 77.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570281104 -307.0570281104 .000457399 .000000000 6812447 185266 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570293096 -.0000011992 .000118868 .000035866 5794888 285845 3 2 0 -307.0570294028 -.0000000932 .000076469 .000013388 5501437 303093 4 3 0 -307.0570294144 -.0000000116 .000008821 .000004284 5345186 311396 5 4 0 -307.0570294148 -.0000000005 .000002512 .000001756 5062961 326863 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570294148 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.70 TOTAL CPU TIME = 790.4 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 1028.0 SECONDS, CPU UTILIZATION IS 76.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 790.7 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 1028.0 SECONDS, CPU UTILIZATION IS 76.92% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 794.2 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 1030.0 SECONDS, CPU UTILIZATION IS 77.11% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402337 -.115073 -.033038 .419772 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -307.0570294148 6.960461411E-04 2.344361211E-03-3.383381682E-03-1.321256949E-03-1.097842174E-03 1.133795291E-03 6.212093351E-04 1.476837972E-03-1.097671756E-03-1.182157860E-03 -7.488831510E-04 1.767754403E-03 3.751783942E-04 8.934165370E-06 1.420600472E-03 -8.979656047E-04-3.443678478E-04 1.187871552E-03 8.103077236E-04-4.315582995E-04 -1.000582333E-03-1.788574410E-04 9.210868642E-05-2.775334596E-05 3.813930540E-04 9.138635455E-04-4.940142597E-04-2.204369702E-04 1.910343370E-05-1.383764298E-03 4.921171992E-04-3.211574342E-04-7.723249588E-04 8.169911676E-05-9.706370889E-05 -2.417657352E-05 3.167031193E-05-1.541563627E-03 2.433400497E-03 6.926524978E-04 -8.940843739E-05-8.132854440E-04-3.611254120E-04-3.940510705E-04-5.324449085E-04 2.229592943E-04 9.879662999E-04 4.387444622E-04 2.067299534E-05-8.245953151E-05 1.163103693E-03-2.641058180E-04-6.948200324E-04-1.587081099E-05 -4.023369617E-01-1.150727033E-01-3.303777235E-02 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.907738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 794.3 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 1034.0 SECONDS, CPU UTILIZATION IS 76.81% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 794.3 ( 13.2 MIN) TOTAL WALL CLOCK TIME= 1034.0 SECONDS, CPU UTILIZATION IS 76.82% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570266694 -307.0570266694 .000671503 .000000000 6811933 185319 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570289187 -.0000022492 .000157016 .000047183 5768972 287042 3 2 0 -307.0570290912 -.0000001725 .000120525 .000030002 5534168 300669 4 3 0 -307.0570291158 -.0000000246 .000014084 .000003155 5372766 308561 5 4 0 -307.0570291163 -.0000000005 .000004982 .000000826 4934995 330257 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570291163 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.68 TOTAL CPU TIME = 807.0 ( 13.4 MIN) TOTAL WALL CLOCK TIME= 1048.0 SECONDS, CPU UTILIZATION IS 77.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 807.3 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1048.0 SECONDS, CPU UTILIZATION IS 77.03% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 810.8 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1054.0 SECONDS, CPU UTILIZATION IS 76.93% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404132 -.114575 -.031957 .421273 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -307.0570291163 6.181984758E-04 2.037997473E-03-2.857789676E-03-1.350001384E-03-1.082131018E-03 1.134730263E-03 6.285629863E-04 1.470451294E-03-1.104294357E-03-1.188678540E-03 -7.518462104E-04 1.767564744E-03 3.735900782E-04 1.539307931E-05 1.420609826E-03 -8.893233076E-04-3.430215771E-04 1.185489735E-03 8.131272935E-04-4.276691688E-04 -1.001129025E-03-1.750944241E-04 9.747398862E-05-2.030110106E-05 3.813327284E-04 9.140698124E-04-4.935269832E-04-2.212469552E-04 1.945783392E-05-1.383452309E-03 4.913362609E-04-3.206822458E-04-7.717061783E-04 8.018490227E-05-9.484177881E-05 -2.299296268E-05 4.813413277E-04-2.553088632E-03 3.168729431E-03 2.042505792E-04 1.048331182E-03-1.677066419E-03-3.334842421E-04-2.931015872E-04-7.379435883E-04 2.735586470E-04 1.109933141E-03 2.499852280E-04 9.557572216E-05-1.669517083E-04 1.165830799E-03-2.832301409E-04-6.797738780E-04-2.273742634E-05 -4.041319406E-01-1.145751119E-01-3.195746753E-02 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.907335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 810.9 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1054.0 SECONDS, CPU UTILIZATION IS 76.94% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 811.0 ( 13.5 MIN) TOTAL WALL CLOCK TIME= 1054.0 SECONDS, CPU UTILIZATION IS 76.94% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570170776 -307.0570170776 .001053361 .000000000 6812224 185284 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570216856 -.0000046080 .000244234 .000071212 5787122 285708 3 2 0 -307.0570220344 -.0000003487 .000194763 .000037375 5653052 294074 4 3 0 -307.0570220865 -.0000000522 .000027679 .000004341 5462928 304124 5 4 0 -307.0570220877 -.0000000011 .000007534 .000001862 5082761 322723 6 5 0 -307.0570220875 .0000000002 .000002318 .000000742 4852169 336398 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 14.8 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570220875 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 14.91 TOTAL CPU TIME = 825.9 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1072.0 SECONDS, CPU UTILIZATION IS 77.04% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 826.2 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1074.0 SECONDS, CPU UTILIZATION IS 76.93% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 829.7 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1076.0 SECONDS, CPU UTILIZATION IS 77.11% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403813 -.112226 -.036397 .420695 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -307.0570220875 6.705964712E-04 2.204176873E-03-3.148649200E-03-1.334932653E-03-1.092182119E-03 1.140835614E-03 6.200360456E-04 1.471815826E-03-1.100508755E-03-1.184330460E-03 -7.500818316E-04 1.767690339E-03 3.741293659E-04 1.129503941E-05 1.419698065E-03 -8.925925887E-04-3.478571382E-04 1.186766018E-03 8.095968638E-04-4.212294494E-04 -9.935702021E-04-1.715138615E-04 8.928243404E-05-2.413185995E-05 3.807006352E-04 9.139423933E-04-4.933181593E-04-2.209472760E-04 1.897396597E-05-1.383643205E-03 4.910273204E-04-3.207362893E-04-7.721861315E-04 8.141296285E-05-9.658391989E-05 -2.370136698E-05 1.068030781E-03-1.346419516E-04-6.612913844E-04-4.416429892E-04 -1.632827044E-03 2.544762774E-03-3.047563457E-04-2.272934916E-04-8.502510979E-04 2.800385599E-04 1.118356391E-03 2.203380514E-04 5.161107104E-05-1.252398111E-04 1.183489454E-03-2.764638946E-04-6.791698770E-04-1.232895312E-05 -4.038132577E-01-1.122261452E-01-3.639700099E-02 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.435275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 829.8 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1076.0 SECONDS, CPU UTILIZATION IS 77.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 829.8 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1076.0 SECONDS, CPU UTILIZATION IS 77.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570135950 -307.0570135950 .001150719 .000000000 6812701 185251 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570188433 -.0000052483 .000280048 .000092696 5772418 287129 3 2 0 -307.0570192409 -.0000003976 .000220068 .000038306 5643637 296264 4 3 0 -307.0570193006 -.0000000597 .000034268 .000005834 5497851 304213 5 4 0 -307.0570193017 -.0000000011 .000008454 .000001874 5145446 321582 6 5 0 -307.0570193019 -.0000000002 .000002451 .000000839 4893552 335105 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 14.8 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570193019 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 14.95 TOTAL CPU TIME = 844.8 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1098.0 SECONDS, CPU UTILIZATION IS 76.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 845.1 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1098.0 SECONDS, CPU UTILIZATION IS 76.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 848.6 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1102.0 SECONDS, CPU UTILIZATION IS 77.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.409207 -.115509 -.034299 .426578 $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -307.0570193019 4.239186266E-04 2.091487847E-03-3.131039309E-03-1.342537661E-03-1.040085957E-03 1.133390114E-03 6.122174435E-04 1.464186235E-03-1.101199808E-03-1.188445481E-03 -7.475627038E-04 1.768404230E-03 3.730105468E-04 1.314925356E-05 1.420309470E-03 -8.919068051E-04-3.427553092E-04 1.185592711E-03 8.160342222E-04-4.293113658E-04 -9.980536734E-04-1.698704617E-04 9.726837965E-05-1.827341993E-05 3.809203473E-04 9.135667203E-04-4.934771714E-04-2.215377019E-04 1.933508387E-05-1.383489422E-03 4.898865252E-04-3.207577359E-04-7.719926265E-04 8.116323020E-05-9.525537211E-05 -2.394070233E-05-2.338216506E-03-2.293750194E-03 2.008602421E-03-5.994951297E-05 -3.292593668E-04-3.797256692E-04 3.030829684E-03 8.574497514E-04-8.342145964E-04 2.085456674E-04 9.548575481E-04 4.696902138E-04 6.031029828E-05-1.282898956E-04 1.160119227E-03-2.643724527E-04-6.842729191E-04-1.070198770E-05 -4.092068704E-01-1.155094104E-01-3.429899931E-02 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .160460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 848.7 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1102.0 SECONDS, CPU UTILIZATION IS 77.01% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 848.7 ( 14.1 MIN) TOTAL WALL CLOCK TIME= 1102.0 SECONDS, CPU UTILIZATION IS 77.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570278582 -307.0570278582 .000623764 .000000000 6812105 185297 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570295374 -.0000016791 .000126218 .000045354 5770733 288021 3 2 0 -307.0570296676 -.0000001303 .000096382 .000023422 5508476 301877 4 3 0 -307.0570296854 -.0000000178 .000008065 .000003277 5383286 309099 5 4 0 -307.0570296858 -.0000000004 .000004061 .000000833 4959157 331335 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570296858 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.68 TOTAL CPU TIME = 861.4 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1120.0 SECONDS, CPU UTILIZATION IS 76.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 861.8 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1120.0 SECONDS, CPU UTILIZATION IS 76.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 865.3 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1126.0 SECONDS, CPU UTILIZATION IS 76.84% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.406508 -.113248 -.034200 .423372 $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -307.0570296858 9.965374084E-04 2.307335213E-03-3.131455873E-03-1.308692107E-03-1.151245882E-03 1.148501974E-03 6.411310130E-04 1.481093106E-03-1.100961232E-03-1.184768872E-03 -7.548782479E-04 1.766621643E-03 3.727240017E-04 1.346457923E-05 1.420636481E-03 -8.931297206E-04-3.397977368E-04 1.185662371E-03 8.084230883E-04-4.415983853E-04 -9.995147151E-04-1.746174411E-04 1.029149179E-04-1.855716108E-05 3.816018777E-04 9.137165257E-04-4.935327872E-04-2.215315727E-04 1.964676784E-05-1.383488849E-03 4.927487581E-04-3.205920186E-04-7.720980489E-04 8.042014279E-05-9.621510996E-05 -2.329534030E-05-3.005218301E-04-2.283956571E-03 2.025855519E-03-1.885226125E-04 -3.830226628E-04-3.960609841E-04 7.458969558E-04 8.433652555E-04-8.578682671E-04 -1.078265115E-05 8.700441321E-04 4.852009381E-04 4.315454733E-05-1.125582563E-04 1.168851701E-03-2.800709773E-04-6.677156263E-04-2.449736695E-05 -4.065082803E-01-1.132479308E-01-3.420042437E-02 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.173360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 865.3 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1126.0 SECONDS, CPU UTILIZATION IS 76.85% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 865.4 ( 14.4 MIN) TOTAL WALL CLOCK TIME= 1126.0 SECONDS, CPU UTILIZATION IS 76.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570374125 -307.0570374125 .000499140 .000000000 6811843 185304 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570385023 -.0000010898 .000127641 .000057017 5634815 294213 3 2 0 -307.0570385907 -.0000000884 .000069929 .000021365 5345226 310216 4 3 0 -307.0570386018 -.0000000112 .000006041 .000001191 5143966 319858 5 4 0 -307.0570386015 .0000000004 .000001928 .000000540 4640745 345176 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.1 SECONDS ( 2.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 1.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570386015 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.25 TOTAL CPU TIME = 877.6 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 1140.0 SECONDS, CPU UTILIZATION IS 76.99% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 878.0 ( 14.6 MIN) TOTAL WALL CLOCK TIME= 1140.0 SECONDS, CPU UTILIZATION IS 77.01% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 881.5 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 1146.0 SECONDS, CPU UTILIZATION IS 76.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404600 -.114368 -.032082 .421675 $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -307.0570386015 6.238300460E-04 2.180941901E-03-3.142321620E-03-1.339669142E-03-1.086752024E-03 1.145651610E-03 6.224533940E-04 1.471575097E-03-1.097813612E-03-1.185541981E-03 -7.493709482E-04 1.766775190E-03 3.738091015E-04 1.209693839E-05 1.420209335E-03 -8.933921554E-04-3.433262742E-04 1.187259022E-03 8.134810709E-04-4.292544807E-04 -9.955768847E-04-1.702234458E-04 9.617052724E-05-2.358149029E-05 3.810459224E-04 9.136264685E-04-4.932796777E-04-2.214258471E-04 1.923942107E-05-1.383675589E-03 4.910458176E-04-3.207898730E-04-7.724616290E-04 8.078345105E-05-9.590548002E-05 -2.319791597E-05 6.694663773E-04-1.322207637E-03 1.446390180E-03 3.241735373E-04 -1.784996083E-04-3.707263395E-04-2.847923027E-04-2.103746411E-04-2.890985282E-04 -6.891561381E-05 8.568487411E-04 4.783556273E-04 5.036046004E-05-1.298611615E-04 1.166383343E-03-2.664886816E-04-6.841569659E-04-1.929101886E-05 -4.045995789E-01-1.143680839E-01-3.208199164E-02 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.373168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 881.5 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 1146.0 SECONDS, CPU UTILIZATION IS 76.92% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 881.6 ( 14.7 MIN) TOTAL WALL CLOCK TIME= 1146.0 SECONDS, CPU UTILIZATION IS 76.93% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570261028 -307.0570261028 .000486360 .000000000 6812405 185248 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570272244 -.0000011216 .000123329 .000032861 5808574 284710 3 2 0 -307.0570273123 -.0000000878 .000067873 .000012079 5493914 302831 4 3 0 -307.0570273232 -.0000000110 .000008486 .000005048 5352541 310839 5 4 0 -307.0570273236 -.0000000004 .000002704 .000002240 5093301 325556 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570273236 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.70 TOTAL CPU TIME = 894.3 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1164.0 SECONDS, CPU UTILIZATION IS 76.83% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 894.6 ( 14.9 MIN) TOTAL WALL CLOCK TIME= 1164.0 SECONDS, CPU UTILIZATION IS 76.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 898.1 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 1166.0 SECONDS, CPU UTILIZATION IS 77.03% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.402243 -.115073 -.035013 .419842 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -307.0570273236 6.858072072E-04 2.382572922E-03-2.915346500E-03-1.324126885E-03-1.097163472E-03 1.145926294E-03 6.208020595E-04 1.475842447E-03-1.103613642E-03-1.182811048E-03 -7.498921616E-04 1.767356392E-03 3.746286990E-04 1.001576489E-05 1.420312323E-03 -8.970448756E-04-3.447408193E-04 1.184205072E-03 8.064190567E-04-4.308880473E-04 -9.958616178E-04-1.888416994E-04 8.998431979E-05-9.050193054E-06 3.813603420E-04 9.137020918E-04-4.930855438E-04-2.203254622E-04 1.898330964E-05-1.383469859E-03 4.921374408E-04-3.213008477E-04-7.719461056E-04 8.187147386E-05-9.776516434E-05 -2.332673047E-05 7.934762973E-05-1.475578783E-03 1.844740974E-03-1.345561785E-05 -2.594841672E-04-3.326633895E-04-3.293616648E-04-4.525318325E-04-1.160992855E-03 8.741347143E-04 1.119591887E-03 6.867550770E-04 6.388010057E-05-1.391339650E-04 1.167228432E-03-3.044214628E-04-6.422134824E-04-2.716812624E-05 -4.022426413E-01-1.150731984E-01-3.501315399E-02 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.232242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 898.2 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 1166.0 SECONDS, CPU UTILIZATION IS 77.03% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 898.2 ( 15.0 MIN) TOTAL WALL CLOCK TIME= 1166.0 SECONDS, CPU UTILIZATION IS 77.04% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570102977 -307.0570102977 .000798573 .000000000 6811974 185324 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570133999 -.0000031022 .000195359 .000055343 5778680 286359 3 2 0 -307.0570136373 -.0000002373 .000152853 .000030774 5591303 297838 4 3 0 -307.0570136722 -.0000000349 .000018982 .000003148 5441974 305177 5 4 0 -307.0570136727 -.0000000005 .000006682 .000001315 5027980 325265 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.6 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570136727 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.78 TOTAL CPU TIME = 911.0 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 1184.0 SECONDS, CPU UTILIZATION IS 76.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 911.3 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 1184.0 SECONDS, CPU UTILIZATION IS 76.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 914.9 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 1190.0 SECONDS, CPU UTILIZATION IS 76.88% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404073 -.115456 -.036607 .421835 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -307.0570136727 6.330219099E-04 1.995076331E-03-3.367017327E-03-1.347429147E-03-1.087327094E-03 1.141336738E-03 6.292277461E-04 1.470868917E-03-1.098732317E-03-1.188156999E-03 -7.512415286E-04 1.767805611E-03 3.733798934E-04 1.441413374E-05 1.420075866E-03 -8.903203374E-04-3.407577900E-04 1.185994545E-03 8.128233207E-04-4.318827514E-04 -9.931885685E-04-1.794935180E-04 1.020646496E-04-1.857794918E-05 3.814544921E-04 9.141757925E-04-4.933908740E-04-2.213847058E-04 1.969519646E-05-1.383577665E-03 4.913651633E-04-3.205263560E-04-7.723021668E-04 8.002532295E-05-9.391069400E-05 -2.421821673E-05 5.482579102E-04-3.035367462E-03 7.079263904E-04 1.169453458E-05 -1.632882664E-04-2.354853368E-04-3.224483145E-04-3.126980036E-04-9.749227685E-04 3.752369699E-04 2.861144230E-03 1.971891223E-03 4.280358466E-05-1.207857460E-04 1.170872846E-03-2.300578178E-04-7.196535583E-04-4.490028810E-06 -4.040726786E-01-1.154556081E-01-3.660680529E-02 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.402898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 914.9 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 1190.0 SECONDS, CPU UTILIZATION IS 76.88% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 915.0 ( 15.2 MIN) TOTAL WALL CLOCK TIME= 1190.0 SECONDS, CPU UTILIZATION IS 76.89% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570120476 -307.0570120476 .000929304 .000000000 6812047 185314 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570158519 -.0000038042 .000217549 .000058844 5779786 285845 3 2 0 -307.0570161395 -.0000002877 .000175924 .000020887 5618235 295864 4 3 0 -307.0570161819 -.0000000424 .000021908 .000003759 5452248 304581 5 4 0 -307.0570161824 -.0000000005 .000006445 .000001714 5046464 324123 6 5 0 -307.0570161827 -.0000000003 .000002009 .000000758 4824072 337132 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 14.7 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570161827 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 14.86 TOTAL CPU TIME = 929.8 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 1210.0 SECONDS, CPU UTILIZATION IS 76.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 930.2 ( 15.5 MIN) TOTAL WALL CLOCK TIME= 1210.0 SECONDS, CPU UTILIZATION IS 76.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 933.7 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 1216.0 SECONDS, CPU UTILIZATION IS 76.78% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405001 -.116883 -.035592 .423030 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -307.0570161827 6.646437918E-04 2.247585340E-03-3.082347289E-03-1.335923639E-03-1.098294936E-03 1.139707887E-03 6.279606704E-04 1.474090794E-03-1.101418398E-03-1.186138696E-03 -7.504257311E-04 1.767498208E-03 3.730428773E-04 1.237788264E-05 1.420057137E-03 -8.948173986E-04-3.381175183E-04 1.186216998E-03 8.138393741E-04-4.418780687E-04 -9.960659630E-04-1.702309346E-04 1.034981267E-04-1.912912209E-05 3.816238242E-04 9.135578224E-04-4.933143397E-04-2.216645204E-04 1.964440945E-05-1.383542363E-03 4.915434110E-04-3.207344510E-04-7.720780272E-04 8.040980702E-05-9.533388491E-05 -2.352188158E-05 5.264891955E-04-2.651402450E-03-1.625360322E-04-4.466093241E-05 -5.300946354E-04-6.363681884E-04-3.150449621E-04-2.051984535E-04-8.619228702E-04 4.331537115E-04 2.460133200E-03 2.848345680E-03 5.909671651E-05-1.299063388E-04 1.178692649E-03-2.833222879E-04-6.695011090E-04-8.274086179E-06 -4.050009496E-01-1.168826317E-01-3.559218751E-02 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.981479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 933.7 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 1216.0 SECONDS, CPU UTILIZATION IS 76.79% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 933.8 ( 15.6 MIN) TOTAL WALL CLOCK TIME= 1216.0 SECONDS, CPU UTILIZATION IS 76.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570270126 -307.0570270126 .000526934 .000000000 6812342 185271 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570282857 -.0000012731 .000110725 .000035888 5891401 280992 3 2 0 -307.0570283826 -.0000000969 .000075549 .000014539 5630670 297450 4 3 0 -307.0570283965 -.0000000140 .000013491 .000007134 5525244 303398 5 4 0 -307.0570283977 -.0000000011 .000004613 .000003014 5134261 323872 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570283977 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.92 TOTAL CPU TIME = 946.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1232.0 SECONDS, CPU UTILIZATION IS 76.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 947.1 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1232.0 SECONDS, CPU UTILIZATION IS 76.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.51 TOTAL CPU TIME = 950.6 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1238.0 SECONDS, CPU UTILIZATION IS 76.78% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405560 -.114666 -.033593 .422795 $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -307.0570283977 3.116970902E-05 1.988690894E-03-2.716468016E-03-1.470267519E-03-1.301769116E-03 1.483872494E-03 6.255041579E-04 1.461935626E-03-1.109737070E-03-1.179960860E-03 -7.523728000E-04 1.756184528E-03 3.689913367E-04 5.603356824E-06 1.422043972E-03 -9.004471138E-04-3.430553342E-04 1.168371596E-03 7.856465941E-04-4.175729973E-04 -9.989324609E-04-1.697292843E-04 9.483473034E-05-9.610265968E-06 3.790651218E-04 9.130662176E-04-4.940200475E-04-2.209958656E-04 1.977853163E-05-1.382093625E-03 4.911426292E-04-3.199313422E-04-7.708657534E-04 8.119512211E-05-8.742830879E-05 -1.663758507E-05 7.153968315E-04-1.164403338E-03 1.786494938E-03-4.103702222E-05 -2.627090082E-04-3.861047806E-04-3.024246860E-04-2.252681127E-04-8.675984779E-04 2.387765491E-04 9.572649822E-04 4.808385261E-04 8.327792084E-04 8.154897573E-05 7.286826184E-04-2.648049012E-04-6.482129575E-04-7.442059207E-05 -4.055597235E-01-1.146656979E-01-3.359322188E-02 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.235977 1.906148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 950.6 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1238.0 SECONDS, CPU UTILIZATION IS 76.79% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 950.7 ( 15.8 MIN) TOTAL WALL CLOCK TIME= 1238.0 SECONDS, CPU UTILIZATION IS 76.79% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570254924 -307.0570254924 .000699092 .000000000 6812218 185292 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570276851 -.0000021927 .000157523 .000042049 5879673 281831 3 2 0 -307.0570278571 -.0000001719 .000129601 .000022010 5709907 292245 4 3 0 -307.0570278834 -.0000000263 .000017082 .000004404 5521737 302892 5 4 0 -307.0570278840 -.0000000006 .000006397 .000001975 5154172 321970 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570278840 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.95 TOTAL CPU TIME = 963.6 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1254.0 SECONDS, CPU UTILIZATION IS 76.85% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 964.0 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1254.0 SECONDS, CPU UTILIZATION IS 76.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 967.5 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1258.0 SECONDS, CPU UTILIZATION IS 76.91% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404690 -.114370 -.031898 .421749 $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -307.0570278840 4.550622743E-04 1.069133399E-03-2.055230045E-03-1.382057012E-03-1.154131947E-03 1.239990115E-03 6.495253429E-04 1.473907832E-03-1.104803614E-03-1.198549839E-03 -7.583821047E-04 1.760542987E-03 3.735368210E-04 2.330883851E-05 1.421221502E-03 -8.866278834E-04-3.489556272E-04 1.177538595E-03 7.918579229E-04-4.318675168E-04 -9.991229085E-04-1.689852646E-04 9.609322345E-05-1.251112831E-05 3.803543421E-04 9.134866599E-04-4.930105904E-04-2.209380151E-04 1.946288413E-05-1.382128420E-03 4.912683927E-04-3.209791446E-04-7.717987262E-04 8.156167026E-05-9.520498735E-05 -1.880453604E-05 6.545638374E-04-1.477949361E-03 2.317441601E-03 3.526130639E-05 -3.463155199E-04-3.833183394E-04-3.116008316E-04-2.014879871E-04-8.684056658E-04 2.149872159E-04 9.730229010E-04 4.711881427E-04 2.633055703E-04 1.115628560E-03 -4.118339811E-05-2.225258424E-04-5.487701023E-04-2.576055699E-04 -4.046904965E-01-1.143696044E-01-3.189806952E-02 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.916148 18 H -3.971486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 967.6 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1258.0 SECONDS, CPU UTILIZATION IS 76.91% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 967.6 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1258.0 SECONDS, CPU UTILIZATION IS 76.92% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570016690 -307.0570016690 .001161366 .000000000 6812001 185316 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570064045 -.0000047354 .000283996 .000065404 5915891 279302 3 2 0 -307.0570067758 -.0000003713 .000227255 .000033067 5804427 286686 4 3 0 -307.0570068366 -.0000000608 .000035857 .000004775 5590920 297908 5 4 0 -307.0570068381 -.0000000015 .000007578 .000003362 5282043 315108 6 5 0 -307.0570068386 -.0000000006 .000002372 .000000429 4921805 333448 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.1 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570068386 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.24 TOTAL CPU TIME = 982.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1280.0 SECONDS, CPU UTILIZATION IS 76.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 983.2 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1280.0 SECONDS, CPU UTILIZATION IS 76.81% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 986.7 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1284.0 SECONDS, CPU UTILIZATION IS 76.85% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.403706 -.111939 -.036232 .420502 $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -307.0570068386 1.053794301E-03 3.245965980E-03-5.747627621E-03-1.329453801E-03-1.097404516E-03 1.164183362E-03 6.208859867E-04 1.475013099E-03-1.089768211E-03-1.179482339E-03 -7.501930656E-04 1.770832943E-03 3.728753801E-04 8.536538485E-06 1.419757858E-03 -8.954306415E-04-3.420749103E-04 1.184278905E-03 8.134611594E-04-4.324792633E-04 -1.001456169E-03-1.711356316E-04 9.542754938E-05-1.801610487E-05 3.816515522E-04 9.138309733E-04-4.932616640E-04-2.209875520E-04 1.904013835E-05-1.383996506E-03 4.920015264E-04-3.206197032E-04-7.721501138E-04 8.351374229E-05-9.909807789E-05 -2.931889726E-05 6.902943424E-04-1.308219828E-03 2.018032249E-03-1.363727362E-05 -3.074373989E-04-3.692804009E-04-3.174884713E-04-2.147812243E-04-8.667337979E-04 2.269879393E-04 9.704543662E-04 4.853009474E-04-3.805450828E-04-1.303986026E-03 4.019380420E-03-2.273051292E-04-5.519746310E-04-2.901572003E-04 -4.037064113E-01-1.119391546E-01-3.623164147E-02 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.961486 -2.663890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 986.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1284.0 SECONDS, CPU UTILIZATION IS 76.85% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 986.8 ( 16.4 MIN) TOTAL WALL CLOCK TIME= 1284.0 SECONDS, CPU UTILIZATION IS 76.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570302977 -307.0570302977 .000515048 .000000000 6812389 185271 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570315375 -.0000012398 .000111164 .000033242 5898843 280581 3 2 0 -307.0570316319 -.0000000944 .000067208 .000012947 5633071 297041 4 3 0 -307.0570316451 -.0000000131 .000013026 .000007062 5518651 303752 5 4 0 -307.0570316461 -.0000000011 .000004128 .000002754 5137425 323605 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 2.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570316461 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.93 TOTAL CPU TIME = 999.7 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1300.0 SECONDS, CPU UTILIZATION IS 76.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .34 TOTAL CPU TIME = 1000.1 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1300.0 SECONDS, CPU UTILIZATION IS 76.93% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 1003.6 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1304.0 SECONDS, CPU UTILIZATION IS 76.96% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011521 -.001238 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405139 -.114386 -.034496 .422389 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -307.0570316461 3.371511010E-05 1.915477067E-03-3.462731379E-03-1.455151602E-03-1.380132174E-03 8.559846573E-04 6.309511190E-04 1.457929030E-03-1.094379349E-03-1.181234846E-03 -7.524610020E-04 1.774409027E-03 3.705085542E-04 8.803575296E-06 1.418129149E-03 -8.958874619E-04-3.500510608E-04 1.201651313E-03 7.672601215E-04-4.182666321E-04 -9.989291347E-04-1.694357337E-04 9.582532525E-05-2.643952178E-05 3.779562789E-04 9.130798135E-04-4.926281953E-04-2.210786735E-04 2.007004669E-05-1.384301337E-03 4.913433136E-04-3.199356964E-04-7.729250155E-04 7.969901904E-05-8.500706494E-05 -2.858183936E-05 7.066546492E-04-1.110879406E-03 2.244746535E-03 5.737366938E-08 -3.159375951E-04-3.884439646E-04-3.013739496E-04-2.227616505E-04-8.588114991E-04 1.961151284E-04 1.010254511E-03 4.639314465E-04 6.089929084E-05-7.608632552E-05 1.213748374E-03 5.090023158E-04-3.899207618E-04 3.355707321E-04 -4.051393865E-01-1.143863792E-01-3.449627892E-02 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.653890 -1.366253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 1003.7 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1308.0 SECONDS, CPU UTILIZATION IS 76.73% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 1003.7 ( 16.7 MIN) TOTAL WALL CLOCK TIME= 1308.0 SECONDS, CPU UTILIZATION IS 76.74% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570262837 -307.0570262837 .000894837 .000000000 6812313 185278 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570295874 -.0000033037 .000199653 .000072333 5889684 280974 3 2 0 -307.0570298462 -.0000002588 .000170939 .000027189 5762500 289173 4 3 0 -307.0570298878 -.0000000416 .000023344 .000004445 5568250 300102 5 4 0 -307.0570298887 -.0000000009 .000007100 .000002708 5242205 317384 6 5 0 -307.0570298889 -.0000000002 .000001893 .000000501 4910253 333723 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.0 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.4, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570298889 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.13 TOTAL CPU TIME = 1018.8 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1326.0 SECONDS, CPU UTILIZATION IS 76.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .32 TOTAL CPU TIME = 1019.2 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1326.0 SECONDS, CPU UTILIZATION IS 76.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.53 TOTAL CPU TIME = 1022.7 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1330.0 SECONDS, CPU UTILIZATION IS 76.89% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001143 .005103 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.404806 -.115603 -.036678 .422584 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -307.0570298889 3.700421504E-04 4.141244853E-04-4.489520742E-03-1.378504819E-03-1.184868048E-03 1.068013678E-03 6.543195094E-04 1.476036849E-03-1.095631504E-03-1.196458190E-03 -7.554839532E-04 1.777549546E-03 3.747765329E-04 2.133930176E-05 1.419974565E-03 -8.872597520E-04-3.505727053E-04 1.191517714E-03 7.908914061E-04-4.259420007E-04 -1.001255475E-03-1.685679371E-04 9.758092665E-05-2.268537589E-05 3.794935494E-04 9.132813754E-04-4.937043486E-04-2.218062249E-04 1.959483138E-05-1.385339170E-03 4.906343618E-04-3.207261464E-04-7.724897936E-04 8.129748276E-05-9.114818533E-05 -3.170197258E-05 6.570523224E-04-1.527684776E-03 1.808105335E-03-2.007190524E-05 -3.016124597E-04-3.805125473E-04-3.104094444E-04-1.994390458E-04-8.655496883E-04 2.691650071E-04 9.309944989E-04 4.888708752E-04 8.838493235E-05 8.783490646E-06 1.301051678E-03 2.702102551E-05 1.275741561E-03 1.483307225E-03 -4.048058593E-01-1.156031851E-01-3.667791651E-02 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.635625 -1.289662 .120602 2 C -.859013 -.533432 .057939 3 C .963911 -2.427825 -.010412 4 C 3.506765 -1.855749 -.041158 5 C 4.289395 .645039 -.019653 6 C 2.500788 2.543760 .043237 7 C -.053630 1.957851 .076553 8 H -1.405370 3.462847 .114291 9 H 3.083560 4.487268 .036604 10 H 6.261437 1.099084 -.099248 11 H 4.878649 -3.346913 -.122095 12 H .375375 -4.369878 -.041347 13 C -5.534270 .890874 -.158510 14 H -5.229703 1.897738 -1.917335 15 H -7.445275 .150460 -.183360 16 H -5.383168 2.222242 1.392898 17 H -3.991479 -2.245977 1.906148 18 H -3.971486 -2.663890 -1.356253 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .06 TOTAL CPU TIME = 1022.8 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1330.0 SECONDS, CPU UTILIZATION IS 76.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1022.8 ( 17.0 MIN) TOTAL WALL CLOCK TIME= 1330.0 SECONDS, CPU UTILIZATION IS 76.90% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -307.0570178492 -307.0570178492 .000958942 .000000000 6812194 185293 ---------------START SECOND ORDER SCF--------------- 2 1 0 -307.0570214958 -.0000036466 .000253476 .000058260 5901538 279627 3 2 0 -307.0570217807 -.0000002849 .000188918 .000024067 5748009 289569 4 3 0 -307.0570218264 -.0000000457 .000026667 .000004551 5572307 298883 5 4 0 -307.0570218273 -.0000000009 .000006039 .000002871 5218047 317938 6 5 0 -307.0570218271 .0000000002 .000001885 .000000560 4883030 335208 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.0 SECONDS ( 2.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 3.3, LAST ITERATION= 2.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -307.0570218271 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.13 TOTAL CPU TIME = 1037.9 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1350.0 SECONDS, CPU UTILIZATION IS 76.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .33 TOTAL CPU TIME = 1038.3 ( 17.3 MIN) TOTAL WALL CLOCK TIME= 1350.0 SECONDS, CPU UTILIZATION IS 76.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 3.52 TOTAL CPU TIME = 1041.8 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1356.0 SECONDS, CPU UTILIZATION IS 76.83% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .011426 -.001238 .005198 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.405381 -.117026 -.034897 .423375 $VIB IVIB= 1 IATOM= 18 ICOORD= 3 E= -307.0570218271 3.232562176E-04 8.323597168E-04-5.214932056E-03-1.320619530E-03-1.060637268E-03 1.175594290E-03 6.277373487E-04 1.470436570E-03-1.090192813E-03-1.191479242E-03 -7.509223407E-04 1.769337993E-03 3.722192272E-04 1.814731640E-05 1.420294128E-03 -8.857435178E-04-3.433220375E-04 1.183353192E-03 8.126241670E-04-4.309534882E-04 -1.001037835E-03-1.713188025E-04 9.614674428E-05-1.712783701E-05 3.811675986E-04 9.138745743E-04-4.936078855E-04-2.214194647E-04 1.968355338E-05-1.383685431E-03 4.907026630E-04-3.209179216E-04-7.721169683E-04 7.684920961E-05-9.089501032E-05 -2.659196253E-05 7.004918849E-04-1.266955078E-03 2.083559038E-03-4.440389831E-06 -3.080221276E-04-3.770076943E-04-3.002301908E-04-2.196677232E-04-8.639936664E-04 2.205789024E-04 9.832268609E-04 4.865118874E-04-1.348257183E-06-3.640576248E-04 8.951321976E-04 9.097218402E-05 8.224752843E-04 2.226511423E-03 -4.053808818E-01-1.170262034E-01-3.489690592E-02 ...... END OF NUMERICAL HESSIAN CALCULATION ...... STEP CPU TIME = .02 TOTAL CPU TIME = 1041.8 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1356.0 SECONDS, CPU UTILIZATION IS 76.83% --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 C .000663427 .002197784 -.003132838 2 C -.001336673 -.001092620 .001140050 3 C .000625314 .001472095 -.001100753 4 C -.001186542 -.000750964 .001767622 5 C .000373677 .000013192 .001420294 6 C -.000892410 -.000344010 .001185843 7 C .000811364 -.000430192 -.000998386 8 H -.000170789 .000095875 -.000018784 9 H .000381298 .000913971 -.000493443 10 H -.000221087 .000019362 -.001383475 11 H .000491360 -.000320761 -.000772022 12 H .000080878 -.000095784 -.000023640 13 C .000690433 -.001314752 .002036287 14 H -.000008698 -.000305398 -.000384661 15 H -.000309634 -.000215391 -.000864942 16 H .000227775 .000967557 .000474782 17 H .000053021 -.000126461 .001168151 18 H -.000272715 -.000683504 -.000020084 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X .501549 .013492 -.002145 -.187649 -.024982 .003106 Y .013492 .584560 .012719 -.022879 -.117800 .000156 Z -.002145 .012719 .636479 .001120 .000444 -.087768 2 C X -.187649 -.022879 .001120 .697803 .010128 -.010885 Y -.024982 -.117800 .000444 .010128 .741341 .005731 Z .003106 .000156 -.087768 -.010885 .005731 .225155 3 C X -.035000 .026354 .001569 -.233088 .030139 .003158 Y -.006459 .014233 .000031 .127993 -.246374 -.005144 Z .001196 -.000782 .004945 .004453 -.004155 -.095406 4 C X .002567 .005900 -.000749 -.062408 .083383 .002897 Y .004267 -.004654 -.000446 .012481 .085202 .000880 Z -.000004 -.000876 .006553 .002050 -.000196 .013300 5 C X .000157 -.000987 .000305 -.005714 .025107 -.000027 Y -.002566 -.002040 .000751 .027033 -.106171 -.002321 Z -.000059 -.000046 -.000713 .000285 -.001914 -.011442 6 C X -.000657 -.000634 .000605 .007930 -.122716 -.002135 Y .001752 -.004922 -.000884 -.053895 .016280 .001338 Z .000045 .000136 .009055 -.000371 .002279 .012815 7 C X -.006732 -.035334 -.001153 -.182013 -.004080 .001891 Y -.004530 -.002982 .000003 -.092790 -.320710 -.001050 Z .000173 .001036 .006846 .000129 -.002501 -.092149 8 H X .000158 .000645 -.000058 .012429 -.009694 -.000200 Y .001485 .000463 .000093 .027372 -.021176 -.000734 Z -.000012 -.000001 -.005139 .000077 -.000358 .006579 9 H X .000292 -.001308 -.000119 -.006699 -.000477 .000310 Y .000249 -.000220 -.000029 -.000892 .001626 .000017 Z .000041 .000015 -.000118 .000117 -.000035 .008457 10 H X .000028 .000061 -.000072 .000896 .000467 -.000034 Y -.000059 .000080 .000006 .000539 -.001162 -.000020 Z .000035 .000129 -.001002 -.000192 -.000130 -.000799 11 H X -.000334 .001576 -.000057 -.005317 -.003259 .000322 Y -.000206 .000330 -.000025 -.002618 .000464 -.000165 Z -.000022 .000050 -.000103 .000084 -.000294 .009130 12 H X .001312 .000794 .000082 .011477 .026459 .000401 Y -.001675 .000951 -.000203 -.012367 -.022452 -.000370 Z .000060 .000557 -.003112 -.000651 -.001112 .006628 13 C X -.127197 .041089 -.005654 -.025753 .030982 -.004124 Y .041886 -.151967 .007003 -.007006 .013443 -.001597 Z -.006730 .006680 -.094740 .001001 -.001487 -.001106 14 H X .003239 .014711 -.025058 .001503 -.000529 -.000622 Y -.004492 -.016046 .027519 -.001324 .001132 -.000533 Z .000709 .000682 -.001631 .000189 .000088 .000074 15 H X -.023810 -.010630 .000175 -.000583 .005302 -.000662 Y .033238 .010944 .000123 .002812 -.005822 .000843 Z -.003948 -.001691 -.000959 -.000266 .000628 .000558 16 H X .002214 .018541 .021729 .001209 -.000476 .000586 Y -.003015 -.020366 -.023482 -.001077 .000616 .000129 Z .000117 .005007 .005074 .000086 -.000541 -.000035 17 H X -.063541 -.020879 .042267 -.013342 -.020838 .034362 Y -.020878 -.112859 .108598 -.004579 -.006109 .010008 Z .039624 .105584 -.264920 .000677 -.000490 .002442 18 H X -.063289 -.028124 -.032867 -.011830 -.028631 -.028361 Y -.029269 -.177231 -.133492 -.004138 -.009163 -.007183 Z -.033860 -.134384 -.206643 .001605 .003237 .003528 3 4 C C X Y Z X Y Z 3 C X .759079 .049715 -.009443 -.353154 .001141 .005084 Y .049715 .812913 .012071 -.086883 -.175242 -.000253 Z -.009443 .012071 .187776 .003166 -.001889 -.090712 4 C X -.353154 -.086883 .003166 .783739 -.057772 -.016105 Y .001141 -.175242 -.001889 -.057772 .790819 .014403 Z .005084 -.000253 -.090712 -.016105 .014403 .190543 5 C X .002562 -.051754 -.000621 -.180440 -.096154 .000865 Y -.121081 .017192 .002184 -.005826 -.325884 -.003977 Z -.002030 .001359 .015031 .003010 -.001004 -.092558 6 C X -.099467 .029430 .001746 .088353 .073093 -.000501 Y .030221 -.012648 -.000502 .003469 -.069732 -.001614 Z .002089 -.000602 -.011075 -.001669 -.002541 .014922 7 C X .087124 .002614 -.000764 -.060358 -.054021 .000022 Y .069340 -.068482 -.002158 -.051252 -.051444 .000364 Z .000117 -.001378 .014739 -.000061 .000290 -.011130 8 H X -.000210 -.003172 .000024 -.000133 -.001095 -.000035 Y -.003399 -.005298 -.000092 -.001210 -.000018 .000038 Z .000106 -.000171 .008387 .000076 .000087 -.000782 9 H X -.001017 .000672 .000005 -.003499 .003822 .000331 Y .000583 .001011 .000003 .004461 -.001726 -.000183 Z .000123 .000009 -.000837 .000294 -.000397 .008796 10 H X .001399 -.001552 .000293 -.005526 .001980 .000476 Y -.000808 -.006485 -.000195 -.037987 -.001536 .001228 Z .000144 -.000311 .008290 -.000254 -.000409 .006153 11 H X -.018629 .030824 .001441 -.210832 .145509 .008402 Y -.009308 .010882 .000312 .150662 -.235768 -.009300 Z -.000016 -.000623 .006904 .008905 -.008957 -.052728 12 H X -.098461 -.080202 -.001115 -.005202 -.038691 -.000568 Y -.082119 -.343167 -.005204 .001883 -.003386 -.000189 Z -.000670 -.004603 -.051688 .000065 .000290 .006836 13 C X -.004965 -.004168 -.000169 -.000702 .001560 .000274 Y -.003915 -.002028 .000434 -.000807 .000624 .000196 Z .000335 .000092 .001237 .000344 .000164 .000342 14 H X -.000353 .000450 .000316 .000431 .000211 .000019 Y .000356 -.000185 -.000349 -.000250 -.000108 .000002 Z -.000529 -.000031 .000016 .000197 .000070 .000002 15 H X -.001277 -.000804 -.000037 -.000198 .000336 .000085 Y .001609 .000874 -.000022 .000123 -.000425 -.000100 Z -.000277 -.000066 .000296 .000066 .000136 -.000083 16 H X -.000385 .000345 -.000281 .000358 .000104 -.000023 Y .000415 -.000145 .000205 -.000192 -.000041 .000024 Z .000297 .000171 -.000060 .000002 .000032 -.000007 17 H X .000069 -.001032 -.000902 .000677 -.000146 -.001143 Y .002538 .000134 -.000402 -.001241 -.000771 -.000706 Z -.000426 .000276 .001104 .000689 .000073 .000321 18 H X .000623 -.001435 .000650 .000543 -.000156 .000692 Y .002930 .000365 .000516 -.001043 -.000493 .001000 Z .000273 -.000192 .001048 -.000546 -.000040 .000171 5 6 C C X Y Z X Y Z 5 C X .852605 .022180 -.021212 -.256423 .137760 .005522 Y .022180 .722298 .005705 .054298 -.266800 -.002928 Z -.021212 .005705 .187508 .005407 -.005201 -.092727 6 C X -.256423 .054298 .005407 .728233 .024087 -.011350 Y .137760 -.266800 -.005201 .024087 .842027 .004851 Z .005522 -.002928 -.092727 -.011350 .004851 .190617 7 C X -.061557 .083713 .002561 -.333144 -.083821 .003251 Y .013370 .081217 .000272 .007935 -.172381 -.000884 Z .001552 -.000630 .014787 .004112 .000628 -.091633 8 H X -.005529 -.003163 .000207 -.019319 .030816 .000783 Y -.002475 .000616 .000019 -.009420 .010803 .000182 Z .000265 -.000243 .008557 .000109 -.000384 .006458 9 H X .012979 .027492 .000013 -.099016 -.082352 .000694 Y -.012441 -.020404 .000167 -.080370 -.346732 .000791 Z -.000279 -.000654 .007031 .001005 .000575 -.052208 10 H X -.360456 -.064871 .011901 -.019170 -.010393 .000805 Y -.066959 -.089556 .002325 .029804 .011857 -.000937 Z .012597 .002316 -.051013 .000780 .000593 .006401 11 H X .012558 -.011410 -.000408 .000066 -.002972 .000193 Y .028335 -.019556 -.001442 -.003611 -.005329 -.000191 Z .000491 -.000387 .006749 .000078 -.000001 .008346 12 H X -.006599 -.000237 .000310 -.000955 .000550 .000006 Y -.001035 .001676 -.000148 .000723 .000962 .000010 Z .000262 -.000007 .008976 .000048 .000040 -.000764 13 C X .000071 -.000014 -.000013 .000012 .001294 .000099 Y -.000259 .000252 -.000005 .000374 .000068 -.000039 Z .000089 -.000191 .000146 -.000080 -.000039 -.000124 14 H X .000156 -.000430 .000026 -.000510 -.000064 .000207 Y -.000005 .000262 .000030 .000314 .000080 -.000031 Z .000037 -.000163 -.000076 -.000029 -.000397 .000088 15 H X -.000067 .000028 -.000002 .000070 .000109 -.000019 Y -.000085 .000047 .000027 -.000055 .000400 -.000019 Z .000016 -.000094 -.000016 -.000096 .000053 .000143 16 H X .000099 -.000328 -.000005 -.000405 -.000105 -.000161 Y -.000027 .000163 -.000026 .000202 .000306 .000016 Z -.000058 -.000073 -.000027 -.000220 .000564 .000040 17 H X -.000493 -.000737 .000165 -.000775 .000090 -.001746 Y -.000019 .001068 .000090 .000662 -.000526 -.000830 Z -.000081 -.000455 -.000062 -.000294 .000165 -.000156 18 H X -.000340 -.000405 -.000224 -.000314 -.000614 .001593 Y .000108 .000854 -.000037 .000536 -.000671 .000569 Z -.000151 .000526 -.000012 .000676 .000054 -.000253 7 8 C H X Y Z X Y Z 7 C X .787415 -.063697 -.010661 -.208134 .147818 .004454 Y -.063697 .781659 .007986 .153844 -.241875 -.004555 Z -.010661 .007986 .187219 .003949 -.004245 -.051094 8 H X -.208134 .153844 .003949 .226095 -.163217 -.005101 Y .147818 -.241875 -.004245 -.163217 .252355 .005285 Z .004454 -.004555 -.051094 -.005101 .005285 .033692 9 H X -.004693 -.037998 .000027 .001048 .000490 -.000136 Y .001820 -.003205 -.000065 -.000530 .001110 .000024 Z -.000025 .000525 .006744 -.000116 .000030 -.005290 10 H X -.000932 .004230 .000480 -.001018 -.000364 -.000030 Y .003361 -.004050 -.000169 .001260 .000309 .000016 Z .000310 -.000069 .008813 -.000008 .000021 .000026 11 H X -.000153 -.001142 -.000010 -.000039 .000104 -.000052 Y -.001110 .000162 .000024 .000080 -.000008 .000053 Z .000113 .000104 -.000717 -.000049 .000033 -.001239 12 H X -.003616 .003885 .000232 .000443 .001252 .000011 Y .004451 -.001836 -.000311 -.000555 -.001132 .000026 Z .000354 -.000177 .007909 -.000027 -.000049 -.000070 13 C X .000213 .000369 .000062 -.002258 .000207 -.000092 Y -.001975 .000606 -.000317 -.001367 .000012 .000006 Z .000283 .000450 -.000646 -.000010 -.000101 .000834 14 H X -.000103 -.000140 -.000224 -.000819 -.000360 -.000891 Y .000140 .000220 -.000276 -.000412 .000150 -.000148 Z -.000216 .000875 .000479 -.000066 -.000672 -.000554 15 H X .000454 .000075 .000029 .000102 .000135 .000054 Y -.000332 -.001181 -.000115 -.000383 .000716 .000024 Z .000169 .000059 .000276 .000064 .000031 -.000481 16 H X -.000489 -.000081 .000242 -.001820 -.000565 .000972 Y .000122 -.000198 .000511 -.000851 .000603 .000028 Z .000217 -.001205 .000222 .000054 .000771 -.000023 17 H X -.002548 .001265 -.000072 .000103 -.000113 .000920 Y -.001965 -.000179 -.000078 .000167 .000032 .000634 Z .000179 -.000246 -.000320 -.000034 -.000047 .000075 18 H X -.004393 .001199 -.000059 .000135 -.000017 -.000764 Y -.002099 .000387 -.000290 .000231 .000169 -.000385 Z .000070 -.000115 -.000273 -.000049 .000025 .000162 9 10 H H X Y Z X Y Z 9 H X .099846 .087289 -.000880 .000997 -.000584 -.000196 Y .087289 .363176 -.000163 .000540 .001006 -.000019 Z -.000880 -.000163 .034208 -.000291 .000048 -.005467 10 H X .000997 .000540 -.000291 .377219 .070768 -.012787 Y -.000584 .001006 .000048 .070768 .088937 -.002237 Z -.000196 -.000019 -.005467 -.012787 -.002237 .033741 11 H X .000377 -.000490 -.000016 .000947 .000621 -.000212 Y .001191 -.001091 -.000030 -.000583 .001023 .000177 Z .000000 -.000002 -.000068 -.000320 .000058 -.005084 12 H X .000054 -.000063 -.000024 -.000427 -.001636 -.000054 Y -.000056 -.000114 .000021 -.000019 -.000314 -.000044 Z -.000032 -.000002 -.001249 .000004 -.000016 -.000020 13 C X .000118 -.000075 -.000022 -.000069 -.000008 .000020 Y -.000089 -.000122 -.000008 -.000032 -.000001 -.000033 Z .000003 .000009 -.000067 .000016 -.000003 -.000024 14 H X .000006 .000003 -.000052 .000049 -.000025 -.000017 Y .000018 .000016 -.000004 -.000003 .000011 .000009 Z -.000059 -.000008 .000011 .000021 -.000037 -.000029 15 H X -.000034 -.000038 .000003 -.000043 -.000004 .000008 Y .000040 -.000006 -.000007 -.000037 .000036 -.000003 Z -.000015 -.000019 .000019 -.000020 -.000007 -.000018 16 H X .000000 -.000010 .000039 .000055 -.000035 .000010 Y .000028 .000020 .000009 -.000019 .000030 -.000003 Z .000042 -.000022 .000016 -.000053 .000030 .000005 17 H X -.000232 -.000107 -.000053 .000000 .000032 .000151 Y -.000094 -.000046 .000050 -.000002 .000012 .000142 Z .000032 -.000007 .000019 .000011 -.000036 -.000041 18 H X -.000341 -.000106 .000086 -.000008 .000061 -.000072 Y -.000165 -.000059 -.000024 -.000059 .000029 -.000190 Z -.000003 -.000003 -.000018 -.000022 .000038 -.000033 11 12 H H X Y Z X Y Z 11 H X .219444 -.161098 -.009141 .001013 -.000534 -.000199 Y -.161098 .249780 .010008 .000533 .001089 .000190 Z -.009141 .010008 .034521 -.000138 .000180 -.005606 12 H X .001013 .000533 -.000138 .100569 .089467 .000722 Y -.000534 .001089 .000180 .089467 .372200 .005325 Z -.000199 .000190 -.005606 .000722 .005325 .033305 13 C X -.000453 -.000087 .000053 .000038 .000302 -.000098 Y -.000374 -.000038 -.000065 -.000087 .000232 -.000071 Z .000041 .000012 -.000119 -.000040 .000155 -.000348 14 H X .000059 -.000023 -.000019 .000074 -.000121 -.000052 Y .000009 .000002 .000041 -.000061 .000089 .000068 Z -.000030 -.000009 -.000030 .000050 -.000096 -.000011 15 H X -.000145 .000000 .000011 .000027 .000047 -.000027 Y .000141 .000023 -.000007 -.000036 -.000027 .000036 Z -.000025 -.000003 -.000042 -.000003 -.000005 .000045 16 H X .000054 -.000032 .000017 .000089 -.000185 .000032 Y .000012 .000011 -.000019 -.000080 .000174 -.000056 Z .000018 .000009 .000008 -.000042 .000059 .000014 17 H X -.000033 .000083 .000126 .000015 .000813 .000700 Y -.000026 -.000006 .000032 .000061 .000063 .000495 Z .000062 .000011 -.000007 .000260 -.000332 -.000572 18 H X -.000010 .000080 -.000081 -.000133 .001055 -.000499 Y -.000066 .000004 -.000043 .000046 .000470 -.000803 Z -.000064 -.000017 -.000014 -.000400 .000487 -.000298 13 14 C H X Y Z X Y Z 13 C X .577385 .069586 -.008049 -.065572 -.020825 .037191 Y .069586 .570297 .014109 -.022682 -.123911 .117289 Z -.008049 .014109 .637663 .039141 .112458 -.266417 14 H X -.065572 -.022682 .039141 .070135 .021447 -.043078 Y -.020825 -.123911 .112458 .021447 .135373 -.130992 Z .037191 .117289 -.266417 -.043078 -.130992 .292942 15 H X -.298229 -.096643 -.003042 -.005137 -.002386 .000491 Y -.097834 -.097164 -.001243 -.017924 -.007767 -.001165 Z -.002361 -.000900 -.058984 .033268 .012695 .001431 16 H X -.060905 -.016012 -.019087 -.000479 .004585 .005213 Y -.014061 -.173061 -.135115 .002040 .014224 .014999 Z -.016336 -.135899 -.221848 -.003600 -.022475 -.025308 17 H X .002510 .014992 -.024977 -.003234 .004262 -.000143 Y -.003600 -.016266 .028091 .004398 -.004070 .000128 Z -.000011 .000614 -.001810 -.000499 -.000218 .001536 18 H X .001632 .020329 .020844 .000868 -.001053 -.000377 Y -.003365 -.021179 -.022776 -.001135 .000376 .000424 Z .001001 .004753 .004681 .000424 -.000264 .000770 15 16 H H X Y Z X Y Z 15 H X .334046 .106419 .002778 -.001948 -.001276 -.000525 Y .106419 .105876 .000605 -.023785 -.009741 .001031 Z .002778 .000605 .057584 -.029637 -.011034 .000330 16 H X -.001948 -.023785 -.029637 .064636 .014975 .020868 Y -.001276 -.009741 -.011034 .014975 .189359 .149484 Z -.000525 .001031 .000330 .020868 .149484 .237356 17 H X .000725 -.000987 -.000266 .001093 -.001025 .000607 Y -.000190 .001390 -.000343 -.001273 .000557 -.000352 Z -.000794 .000066 -.000178 -.000085 .000281 .001053 18 H X .000830 -.000736 .000618 -.003168 .004268 -.001073 Y -.000077 .001587 -.000063 .004134 -.003636 .001405 Z .000939 -.000434 .000087 -.000714 .001563 .001177 17 18 H H X Y Z X Y Z 17 H X .077976 .020915 -.043652 .000789 .003533 -.005435 Y .020915 .124209 -.119343 .005028 .013499 -.023756 Z -.043652 -.119343 .285123 .004550 .013222 -.027155 18 H X .000789 .005028 .004550 .078172 .029666 .035967 Y .003533 .013499 .013222 .029666 .195925 .150469 Z -.005435 -.023756 -.027155 .035967 .150469 .224660 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX .640496415 .039417479 -.010765412 D/DY -.146883754 .471142110 .011665361 D/DZ .151575089 .066277261 .817684451 C D/DX 1.236943528 .407739284 -.068443425 D/DY .666437437 -.504086334 .001645889 D/DZ -.154380366 -.014330669 -.265101382 C D/DX -1.026404613 .171529867 .005829636 D/DY .279753413 .570086294 .003461077 D/DZ .021682769 .026554471 -.800424587 C D/DX .062098600 -.407117651 -.034480307 D/DY -.592178444 .363060972 .046146293 D/DZ -.047124527 .078667217 -.672466245 C D/DX .298788475 .291431541 -.035406305 D/DY .365603099 -.726607969 -.005802825 D/DZ -.119551290 -.023633449 -.835959910 C D/DX -.067299882 .166573912 -.007279199 D/DY .313026604 .714126499 -.000459115 D/DZ -.010041376 -.031446662 -.669270386 C D/DX -.674064172 -.496685626 -.011091298 D/DY -.826660881 -.111926765 .023627991 D/DZ .017941644 .012693960 -.772447736 H D/DX .053340390 .418742609 .022067663 D/DY .509149134 -.037636451 -.014099156 D/DZ .018898183 -.020084321 .676181821 H D/DX .231943423 -.242346952 .004094433 D/DY -.309748787 -.479486002 -.009851696 D/DZ .001447692 .008494498 .719061019 H D/DX -.527372023 -.207386967 .029491880 D/DY -.201804524 .327406551 -.000626158 D/DZ .050854454 .002163438 .751748203 H D/DX -.118956668 .447464080 .022511810 D/DY .466688293 -.113709882 -.026989080 D/DZ .027440465 -.042492569 .724379494 H D/DX .278423324 -.322138871 -.004412763 D/DY -.288385769 -.416880291 -.016715610 D/DZ -.012473535 -.012028807 .679155377 C D/DX -.051575998 .227380491 -.016250709 D/DY .068180972 .139255930 .051619524 D/DZ -.037661559 .025352567 .443510299 H D/DX .406580891 -.128136461 .217456798 D/DY .067379067 -.034105316 .421604806 D/DZ .127601400 .409785030 -.417345370 H D/DX -.891643619 -.210662140 -.020880540 D/DY -.381684027 .216695540 -.002252577 D/DZ -.020991769 .005017294 .398073162 H D/DX .424404870 -.128230028 -.155836205 D/DY .078577950 -.200494972 -.456992633 D/DZ -.096839832 -.470163332 -.265257674 H D/DX -.202432776 -.051223593 .112492056 D/DY -.038172703 .004729969 .432829402 D/DZ .147792431 .464018374 -.386096952 H D/DX -.123000601 .001559982 -.058160979 D/DY -.059973097 -.228382976 -.470430706 D/DZ -.168636607 -.497294453 -.133868506 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 C 12.00000 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 C 12.00000 8 H 1.00782 9 H 1.00782 10 H 1.00782 11 H 1.00782 12 H 1.00782 13 C 12.00000 14 H 1.00782 15 H 1.00782 16 H 1.00782 17 H 1.00782 18 H 1.00782 * * * WARNING, MODE 1 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 7 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! MODES 2 TO 7 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* 1 2 3 4 5 FREQUENCY: 22.43 I 19.53 12.37 11.52 9.57 REDUCED MASS: 2.93261 3.71993 5.09741 5.64915 5.04790 IR INTENSITY: .00087 .00070 .00015 .00008 .00012 1 C X .01674078 .05154918 -.03310076 .07711089 -.00780892 Y -.07330358 -.06048056 -.05930387 -.01010081 .04296901 Z .12587955 -.07725861 -.01627647 .03214463 .12213895 2 C X .00601595 .03671458 -.03433191 .08184461 -.00950417 Y -.04333316 .00141994 -.05234915 -.02363047 .04498126 Z .04380038 -.03033503 .02767081 .02874286 .09005490 3 C X .02679792 .07782399 -.02840230 .07302565 -.00739269 Y -.02049482 .03871080 -.04726033 -.03349824 .04580744 Z -.01298176 .00198510 .07212825 .05437231 .10832347 4 C X .01968169 .06676599 -.02967191 .07694471 -.00867262 Y .01116850 .09217949 -.04049141 -.04578078 .04818946 Z -.07478244 .03767467 .11415121 .05274653 .08117089 5 C X -.01064480 .01384363 -.03729750 .08865289 -.01124122 Y .02036515 .11032976 -.03876566 -.04992709 .05030603 Z -.08200648 .04248437 .11244084 .02556926 .03533540 6 C X -.03287062 -.02815008 -.04347808 .09784451 -.01338787 Y -.00180875 .07230083 -.04376399 -.04018073 .04909443 Z -.02700807 .01106132 .06816464 .00046938 .01718944 7 C X -.02389594 -.01628134 -.04181425 .09345818 -.01231102 Y -.03343894 .01834580 -.05055021 -.02778342 .04669752 Z .03542983 -.02518685 .02605418 .00186164 .04408241 8 H X -.04153315 -.04874838 -.04616936 .10131962 -.01435229 Y -.05093230 -.01035401 -.05459898 -.01965592 .04549845 Z .07646697 -.04864181 -.00780219 -.01800182 .02919637 9 H X -.05641900 -.06824657 -.04901797 .10636733 -.01509189 Y .00527500 .08555560 -.04292019 -.04345082 .05036421 Z -.03277951 .01482169 .06608390 -.02014078 -.01745716 10 H X -.01829935 .00537842 -.03796054 .09223682 -.01252422 Y .04488099 .15172126 -.03369918 -.05923185 .05137408 Z -.13132923 .07115066 .14530798 .02418364 .01464725 11 H X .03605447 .10042431 -.02475948 .06905710 -.00666314 Y .02794946 .12011010 -.03685984 -.05408890 .04895520 Z -.11866588 .06239123 .14808663 .07264337 .09601670 12 H X .05035811 .11902014 -.02196681 .06455140 -.00572113 Y -.02725408 .02572528 -.04838833 -.03061614 .04426275 Z -.00937453 -.00035737 .07381005 .07567688 .14419216 13 C X -.01276902 .00563232 -.03364350 .08738773 -.01292904 Y -.11910409 -.08924950 -.06754968 -.00511479 .03589349 Z -.02463861 .01716220 -.07046475 -.00168854 .10181937 14 H X -.00251313 -.03425747 -.00444593 .09766433 -.02408719 Y -.21422441 -.02285023 -.08217743 -.02768559 .01257785 Z -.07632250 .04803548 -.07264007 -.01250509 .08514154 15 H X -.00108198 .02063053 -.03076930 .08340690 -.01190958 Y -.14943245 -.12794647 -.07322944 .00167255 .03375335 Z -.00752168 .01077223 -.09918191 .00012054 .12337339 16 H X -.05656788 -.00413716 -.06626144 .08668576 -.00526477 Y -.02955031 -.13855238 -.05468857 .01238120 .05907401 Z -.09844290 .05998045 -.07956361 -.01691177 .08273026 17 H X .04286630 .06635875 -.06285171 .06868806 .00570540 Y .05628976 -.15009412 -.04394229 .01535326 .06948342 Z .20324077 -.12428742 -.01422867 .04455250 .14106266 18 H X .02159061 .08722654 -.00204992 .07485235 -.01758881 Y -.19364000 .00303208 -.07391007 -.02919333 .01722549 Z .23570127 -.14276918 -.00911271 .05018271 .14636699 TRANS. SAYVETZ X -.15707345 2.74033491 -3.72984447 8.96667050 -1.10730951 Y -3.65418682 2.13852787 -5.34908588 -3.06854651 4.80321739 Z -.15439771 -.31824076 4.15836356 2.53198048 8.05326231 TOTAL 3.66081850 3.49056070 7.73410932 9.80959136 9.44203714 ROT. SAYVETZ X -2.95300443 1.80851397 -2.53549986 -4.33866066 -5.94684187 Y 15.02151098 -7.93517369-22.27198192 -2.87335946 8.66757506 Z 20.65383983 32.60218942 4.43165639 -7.36242867 1.94284900 TOTAL 25.70889199 33.60268530 22.84971590 9.01584865 10.68954854 6 7 8 9 10 FREQUENCY: 5.25 16.54 204.74 246.21 330.90 REDUCED MASS: 3.02142 3.63531 2.40966 3.05670 1.11819 IR INTENSITY: .00009 .00013 .05475 .00877 .00818 1 C X -.01014887 .00901227 .00680016 -.01474186 -.00460855 Y -.05687197 -.01058917 .01414018 -.01401930 -.00326330 Z -.01036138 .00251169 .07146566 .03494618 -.05642622 2 C X -.01176276 .00928707 .00064168 -.00214481 -.00011612 Y -.05000900 -.00940621 .02245712 -.08531028 -.00568721 Z -.00927077 .02202644 -.09698871 -.02528115 .01868022 3 C X -.00979261 .00789014 -.00968945 .03514871 .00458078 Y -.04901963 -.00701023 .01235547 -.04822712 -.00288607 Z .01680798 -.08218396 -.10010720 -.03122177 .03987859 4 C X -.01092798 .00812448 -.00455585 .02481307 .00336622 Y -.04695600 -.00640412 -.00769119 .02627310 .00309826 Z .00503515 -.06578841 .01460946 .00155995 -.00370997 5 C X -.01387907 .00952511 .01313695 -.03594072 -.00059282 Y -.04596724 -.00803159 -.01433174 .04523774 .00473528 Z -.03179063 .05440897 .10946753 .03201545 -.03587845 6 C X -.01537749 .01080953 .02287352 -.08180697 -.00306159 Y -.04765953 -.01021829 -.00123246 .00111383 -.00026538 Z -.05662176 .15702268 .01578144 .00026310 .02073949 7 C X -.01506193 .01063251 .01510728 -.05572438 -.00098820 Y -.04993772 -.01095003 .01849832 -.06997696 -.00585127 Z -.04543192 .14125338 -.09666067 -.03247949 .04170611 8 H X -.01585278 .01194403 .02226479 -.08535461 .00118030 Y -.05085548 -.01224297 .02750158 -.10219038 -.00523402 Z -.06422661 .22182588 -.13482496 -.04569024 .04029394 9 H X -.01798438 .01146713 .03810352 -.13436967 -.00836607 Y -.04757809 -.01067145 -.00576465 .01691367 .00130373 Z -.08388312 .24873540 .05303722 .00936621 .02361985 10 H X -.01460322 .00961763 .02115558 -.04600737 -.00353386 Y -.04460429 -.00597394 -.02767952 .09204386 .00874623 Z -.03964796 .06690804 .23764319 .07279249 -.09018998 11 H X -.00979559 .00696240 -.01301952 .06715302 .00507602 Y -.04641773 -.00345193 -.01715448 .06383560 .00540735 Z .02628476 -.14680030 .05157640 .01100934 -.02010717 12 H X -.00754975 .00694407 -.02337517 .08830922 .00969314 Y -.04948287 -.00530984 .01679383 -.06327597 -.00464533 Z .04749066 -.17652362 -.13831320 -.04275573 .05835561 13 C X -.01909517 .00944418 -.04093806 .11943458 .00243661 Y -.04125464 -.00097075 -.03383108 .10557823 .00831526 Z .18288287 .07296621 .03505968 .00724569 -.01132365 14 H X -.09200410 .01046000 -.18222648 .18422068 -.34722172 Y .05262925 .05484603 -.16567919 .05564611 -.29586989 Z .22117195 .10391608 -.06519997 -.00972280 -.24558872 15 H X -.01983864 .00918309 -.03130542 .06621135 -.02453131 Y -.03833679 .00043366 -.06306077 .24008284 .06185025 Z .22101350 .04993852 .23446496 .02629462 .54181334 16 H X .04816788 .00947345 .05111282 .21503656 .37417516 Y -.11972396 -.04826101 .08850587 .11779572 .25930451 Z .24562113 .11423430 -.07890927 -.01311757 -.26515063 17 H X .02650984 .01129865 .11906366 -.03306213 -.03205752 Y -.18434400 -.06647243 .14258808 .06069278 -.05877042 Z -.07262426 -.02711239 .16525419 .07198984 -.09270232 18 H X -.03761396 .00623013 -.06508552 -.10898731 .01025272 Y .04985919 .03677390 -.10524982 -.03859707 .04797696 Z -.10282328 -.04031480 .19731191 .07901719 -.10677942 TRANS. SAYVETZ X -1.41421508 .99101619 -.02329247 .08326911 -.00325708 Y -5.13471072 -.82376658 .01432169 -.02555583 -.00142673 Z 1.01648845 4.04465691 -.04234841 .00500451 .00633378 TOTAL 5.42203903 4.24499164 .05040871 .08724614 .00726367 ROT. SAYVETZ X -.24206031 17.25294958 -.16744316 -.03429235 -.34903477 Y 18.59618025 2.71396335 .07095267 .09951082 .19506204 Z .57778892 -.60996538 -.24303411 .18191784 -.07651675 TOTAL 18.60672871 17.47575246 .30354089 .21017248 .40709862 11 12 13 14 15 FREQUENCY: 436.93 468.17 533.45 600.66 711.20 REDUCED MASS: 3.66978 2.76999 2.64148 3.63575 6.43014 IR INTENSITY: .03069 .00011 .25542 .01120 .00157 1 C X .07429083 .00014529 -.02713120 .13056048 .00189227 Y -.06293266 -.00022610 -.01358525 .12036092 .00020699 Z .00176685 -.00177737 .01092203 -.01059016 .00131700 2 C X -.00964180 -.00013285 -.00815530 .08669389 -.01469576 Y .06433381 -.00028770 -.00435792 -.00284194 .05672600 Z .00936715 -.00094629 .16861093 .02597220 .00101509 3 C X -.07355537 -.00167281 .00351802 .01613346 .07216438 Y .03716014 .00213034 .00954388 -.08019393 .10066336 Z -.00630872 -.11821305 -.02816955 .00065056 -.00011085 4 C X -.08209635 .00232953 .00664783 -.00567076 .12097305 Y -.02231011 -.00188268 .00917494 -.05246743 -.06908747 Z -.00437347 .12235561 -.07283453 -.01249606 -.00337711 5 C X -.06047398 -.00019667 .02198184 -.10093151 .01109694 Y -.03176980 .00050218 .00226323 -.01357189 -.05568541 Z .01123391 -.00319879 .11313284 .01898373 -.00163339 6 C X -.01201523 -.00238923 .01011111 -.06226942 -.07866200 Y .01742406 .00164950 -.00304576 .02142734 -.11630031 Z -.00479464 -.11810790 -.07656527 -.01063918 .00036179 7 C X -.02337936 .00175023 .00667988 -.02919743 -.10812889 Y .07451576 -.00205590 -.00443933 .00304757 .06081742 Z -.00665456 .12219640 -.02812517 .00306026 .00252733 8 H X -.00580397 .00430480 .01332839 -.10576975 -.05630731 Y .08977075 -.00424880 .00596935 -.06819602 .10647882 Z -.01808779 .27693125 -.17507613 -.02416146 .00161225 9 H X .04609211 -.00648894 -.00050158 -.02778003 -.01768408 Y .00014016 .00284615 .00013323 .01028312 -.13648022 Z -.01295496 -.27372437 -.23088608 -.04611748 .00007288 10 H X -.05276634 -.00008632 .02640103 -.10713631 -.02658569 Y -.06837184 -.00175617 .00113230 .00629868 .10833291 Z .02356444 -.01463862 .21830858 .02662614 .00204910 11 H X -.10236645 .00705152 -.00407532 .05763021 .07248099 Y -.03829344 -.00514981 .00724607 .00807693 -.11353852 Z -.01201363 .27457117 -.23569335 -.04875583 -.00118279 12 H X -.14364190 -.00355570 .01203098 -.03933651 .00953142 Y .05856739 .00473761 .00910059 -.06121937 .11717453 Z -.01646882 -.27113466 -.19233407 -.02846326 .00308125 13 C X .15223820 .00027159 -.01116983 -.01159403 -.00473522 Y -.05906124 .00063675 .00435745 .00946282 .01242687 Z .00529483 -.00046983 -.01087412 -.00172813 -.00097648 14 H X .19860411 -.01279453 -.00465163 -.16619271 -.00095622 Y -.08282559 -.01522167 -.04024323 .02961905 .01066804 Z -.00042633 -.01157937 -.03514475 -.01703195 -.00147648 15 H X .11347445 -.00144079 -.01946826 .07692156 -.00750465 Y .03998068 .00407123 .02527876 -.22546452 .02056748 Z .01714190 .02846529 .00901752 .02944762 .00016874 16 H X .22594704 .01521206 .01056961 -.15995387 .00070094 Y -.05354261 .01398660 .03758117 .03149069 .01209016 Z -.00748604 -.01357513 -.04168494 -.00581024 -.00098523 17 H X .09587658 -.00514136 -.15492418 .10067431 .00640411 Y -.09132575 -.00721133 -.15365759 .09197086 .00543809 Z -.01011237 -.00674699 -.09220005 -.03028315 .00452506 18 H X .12632416 .00545064 .08200099 .12997214 .00941218 Y -.04619388 .00458986 .10556168 .12654090 -.00128726 Z -.02411471 -.00768923 -.12539408 -.01833392 .00197137 TRANS. SAYVETZ X .09006927 .00379211 -.00980929 .04183942 -.01173332 Y .01472228 .00221407 -.00297754 .01168578 .00766635 Z .00494088 .00279513 .00502749 -.00559949 -.00060630 TOTAL .09139820 .00520528 .01141769 .04380010 .01402894 ROT. SAYVETZ X -.01755144 -.06940950 -.07105314 .00389167 .02047261 Y .01815672 .02404752 .04122797 -.02526838 .00914094 Z .00905498 .00841712 .01055262 -.08313704 .01575725 TOTAL .02682745 .07393788 .08282301 .08697933 .02740393 16 17 18 19 20 FREQUENCY: 807.10 820.76 828.81 906.63 990.76 REDUCED MASS: 2.04564 1.24533 3.54725 1.37978 1.24824 IR INTENSITY: .54805 .91530 .07665 .96053 .00051 1 C X .00416915 -.02114539 -.07054684 .00345499 -.00022175 Y -.00035922 -.01493233 -.08070207 -.00539455 .00006617 Z -.03319354 .07090405 -.01574053 -.05891746 .00109708 2 C X -.00570452 .02075303 .05829263 .00315066 .00008568 Y .00035435 .00499189 .01197860 -.00288647 .00014500 Z -.07889286 .01155005 -.01084854 .11384297 .00350049 3 C X -.00275748 .01519774 .04534155 -.00194133 -.00174383 Y .00483363 -.02578204 -.07296393 .00247208 .00082271 Z .07134691 -.03995118 .01264581 -.03807488 -.07178417 4 C X -.00645588 .01751233 .05319864 -.00232789 -.00153084 Y .00744696 -.02574183 -.07779210 .00127837 .00116765 Z -.10330828 -.02066608 -.00137465 -.00655211 -.06381412 5 C X .00772905 -.02877697 -.08373510 -.00231550 .00029170 Y -.00010707 -.00533150 -.02445111 -.00015462 .00067958 Z .07690153 -.04456295 .01876191 -.06711234 .00384345 6 C X -.00280073 .00492148 .02211315 -.00050164 .00144196 Y -.00513601 .03168446 .10363647 .00050219 -.00066355 Z -.10480908 -.01943926 .00187940 -.00748088 .06264489 7 C X -.00006106 .00257336 .01166494 -.00005510 .00152707 Y -.00549371 .02957204 .10610404 .00134482 -.00105309 Z .07637676 -.04036670 .01706056 -.03275759 .06579177 8 H X .00941201 -.01088554 -.03329633 .00156979 -.00677348 Y -.00449209 .01128719 .07125430 .00248304 .00508185 Z .34215527 .23093409 -.04557289 -.02144881 -.45267284 9 H X -.00863141 .05169390 .15485141 .00661816 -.00900533 Y -.00324278 .01919726 .06732615 -.00117878 .00171054 Z -.05889702 .34369144 -.10788708 .30993214 -.42705971 10 H X .01974381 -.01378016 -.08458430 .01295180 -.00111150 Y -.00350409 -.00969769 -.03415797 -.00582479 .00332325 Z .38230583 .32362136 -.07543955 .30698069 -.01723822 11 H X -.01188026 .05819407 .14050838 .00433721 .01169988 Y -.00037751 -.00757394 .00543126 -.00893199 -.01188838 Z -.04911837 .33722087 -.10538887 .31707355 .42837820 12 H X .00573849 -.00175092 -.01966370 -.00081569 .00625025 Y -.00165390 -.02500551 -.05294719 .00196532 -.00976314 Z .35083279 .22224790 -.04317054 -.01194124 .45992151 13 C X .00329845 -.01581757 -.04521328 .00168813 .00026932 Y -.00223731 .00895434 .01824988 -.00168667 .00008543 Z -.00379294 .00928380 -.00707883 -.02962278 .00120308 14 H X -.03956058 .13505264 .02867467 -.18438830 .00285566 Y .05712803 -.17683589 .06361315 .24319927 -.00487834 Z .02381174 -.07321495 .03185183 .08321840 -.00194763 15 H X .00139116 -.02552023 -.11370025 -.00378802 .00175978 Y .00178893 .03704267 .19936906 .00757145 -.00333702 Z .03766547 -.09182513 .00854158 .13883256 -.01447182 16 H X .04298012 -.10784506 .11229758 .16851536 -.00443723 Y -.05319351 .16688524 -.04789829 -.21778873 .00251286 Z .03681012 -.11984951 .03603992 .14455325 -.00094737 17 H X .05943218 -.06759664 -.03831648 -.10517893 -.00210245 Y .11918862 -.32232280 .03562901 .28239049 -.00471441 Z .04488196 -.10994350 .05369478 .08110774 -.00063654 18 H X -.04415581 .02857308 -.07410177 .08693677 -.00030585 Y -.09937165 .24899804 -.16677679 -.25058454 .00814788 Z .07277598 -.19019146 .06826515 .15671384 -.00439110 TRANS. SAYVETZ X .00374318 -.01088791 -.03337376 .00048241 .00025228 Y .00398548 -.01749891 -.04933800 -.00058059 .00108594 Z .00002436 .00054093 .00319461 -.00330184 -.00151894 TOTAL .00546773 .02061677 .05965108 .00338703 .00188417 ROT. SAYVETZ X .02677447 -.03274814 .00784531 .04734486 -.01526288 Y -.00405858 -.00883831 .00996958 .01871255 -.00160457 Z -.00179667 .00426902 -.00450215 .00274702 .00315102 TOTAL .02713987 .03418744 .01346146 .05098275 .01566714 21 22 23 24 25 FREQUENCY: 1038.87 1073.10 1110.66 1140.72 1149.53 REDUCED MASS: 3.05517 1.36004 4.25024 2.78175 1.77167 IR INTENSITY: .03305 .08201 .00778 .08684 .05390 1 C X .11535411 -.00258211 .04520601 .00096435 -.02005284 Y -.11195480 .00228887 -.02122121 -.02422949 .08228400 Z .01206258 -.00960383 .00117403 .00151643 -.00211775 2 C X .05166866 -.00165553 -.01505648 -.00389639 -.00024309 Y .00734443 .00059165 .00498463 -.01876018 .07028045 Z .00141526 -.04190548 .00245599 -.00212783 .00154820 3 C X .00322134 .00172025 -.05447507 -.00903413 -.01961068 Y .04532429 -.00196083 -.09987902 .12668811 -.02387052 Z .00084622 .08022507 -.00004309 .00185293 .00353904 4 C X -.05096190 .00043407 -.00052784 .04208659 .02849066 Y .03542217 -.00070373 -.05967662 -.10621429 -.06111794 Z .00127288 -.00669029 -.00215665 -.00067259 -.00591178 5 C X -.02092019 -.00212030 .17142561 -.00616585 -.01313843 Y -.00768212 .00123376 .05071059 -.01449652 .06660292 Z -.00054143 -.08262442 -.00098494 -.00105319 .00191985 6 C X -.01136395 .00045765 -.00171672 -.00623511 -.01676556 Y -.03859880 .00086472 .04820200 .12979178 -.01985912 Z .00033087 -.00986752 .00034847 .00244390 .00408597 7 C X .01585567 .00085991 -.11019668 .03121091 .05137630 Y -.03632768 -.00032100 .05197179 -.09506461 -.07206502 Z -.00104050 .08802817 .00225022 -.00111596 -.00660157 8 H X .00467566 -.00728139 -.17158998 -.12006868 .09849675 Y -.05335820 .00693012 .00256189 -.23667730 -.03661285 Z -.00593484 -.46429723 .00207992 -.00310224 .02171926 9 H X -.03525246 .00144765 -.11849337 -.15422181 -.18290418 Y -.03554495 .00072787 .09484490 .18071142 .02615857 Z -.00011556 .03094738 .00918817 -.00010472 -.01790676 10 H X -.01812810 .02056591 .18589284 .00628877 -.05466613 Y -.03655434 -.00405255 .05040906 -.04285845 .24837001 Z .00152569 .49384254 -.01356410 .00845573 .00175195 11 H X -.08220424 .00051898 -.09168011 -.11887203 .06164786 Y .01258944 -.00238997 -.15583706 -.25430359 -.03732183 Z .00470571 .02747715 .00876146 -.01464130 .02108664 12 H X -.00159394 -.00537799 -.14447822 -.17612440 -.18703519 Y .05055948 .00801290 -.07816685 .17692248 .02414054 Z -.00155189 -.42460221 -.00534511 .01120907 -.01533612 13 C X -.11419221 -.00122328 -.01875324 .01423491 -.04207431 Y .09719753 -.00197254 .02536922 .02252473 -.08124866 Z -.01256463 .02284741 -.00299783 -.00115953 .00151427 14 H X .01420633 .08395060 -.00626574 -.07555714 .25164527 Y .08338533 -.10521244 .02177390 .02000656 -.05971255 Z -.00202503 -.02540907 -.00397182 -.01683095 .06126194 15 H X -.17430065 -.00286916 -.02430755 .05812964 -.19700385 Y .26344484 .00616578 .04235505 -.09889253 .34631741 Z -.03282193 -.07328431 -.00251808 .01268574 -.03186544 16 H X .01074814 -.05993286 -.00754508 -.07891134 .28166345 Y .09991230 .08740513 .02712344 .02349669 -.09785565 Z -.02239782 -.05147499 -.00435591 .00590166 -.01233345 17 H X .22115513 .13298371 .07691300 -.04342655 .12825334 Y -.13216726 -.01788432 -.02760377 -.00243143 .02022352 Z .02151577 .00489789 .00468880 .00443714 -.00761999 18 H X .21434806 -.11473373 .06929487 -.05162761 .18862775 Y -.13493416 .01901543 -.03134669 -.00855988 .03402065 Z .01268632 -.00150158 .00521543 -.00146337 -.00222874 TRANS. SAYVETZ X .01879447 .00034517 -.04320967 -.00231078 .00755145 Y .00695091 -.00104126 -.04877132 -.00160992 .00346120 Z -.00322947 -.00227762 .00073458 .00280789 -.00561091 TOTAL .02029721 .00252803 .06516330 .00397691 .01002430 ROT. SAYVETZ X -.01026193 -.01137196 -.00233871 -.00253468 .00824827 Y -.00192930 -.00493219 -.00611277 .00790196 -.01575924 Z .12903707 -.00374308 -.08749111 -.01855639 -.08219021 TOTAL .12945885 .01294830 .08773556 .02032745 .08409292 26 27 28 29 30 FREQUENCY: 1156.16 1185.22 1211.58 1240.46 1249.20 REDUCED MASS: 1.39807 1.41108 1.91306 1.73430 2.57610 IR INTENSITY: .00146 .00348 .06077 .00756 .01111 1 C X .00039291 .00246860 -.01063054 .00772902 .01598420 Y -.00377905 -.00171757 .06454797 -.01358653 -.04580612 Z .00113242 .01642114 -.00836206 .11571731 -.04820641 2 C X -.00152427 -.00293984 -.00461988 -.04248518 -.08775422 Y -.00172768 .00179095 .01369654 .03120284 .06302963 Z -.00269703 -.00158433 .00602145 -.07918769 .03502965 3 C X .00691579 -.00294727 .10688575 .02672440 .04587307 Y .00138232 -.00435522 .02899904 -.01362860 -.02592880 Z .08044633 -.03804796 -.00678370 .02673274 -.01309007 4 C X -.00583366 .00250658 -.07095391 -.01359720 -.02592245 Y .00236060 -.00179347 -.00376467 -.02856256 -.07136449 Z -.08293325 .08092859 .00449816 -.00927582 .00346416 5 C X -.00170961 -.00074045 -.00388833 -.02094310 -.05204392 Y -.00150393 .00449307 -.01749698 .03941222 .10156119 Z -.00175055 -.09494672 -.00153228 .00623884 .00220726 6 C X .00626995 .00304474 .06824674 .04196297 .09498064 Y .00118671 -.00341310 .03441446 -.00761306 -.02394257 Z .08014318 .08362629 -.00015001 -.01197422 -.00162295 7 C X -.00629902 -.00231005 -.10473296 -.01551508 -.02352267 Y .00173529 .00154564 -.03605718 -.02423822 -.04927009 Z -.07339234 -.03751512 .00018732 .03125804 -.01023414 8 H X -.00352535 .00718632 -.26847933 .01736647 .08731515 Y -.00762259 .00434157 -.18500185 .01081157 .05158810 Z .38382995 .19268685 .00558352 -.13410322 .04036961 9 H X .00920002 -.00693263 .18649387 .08805127 .20658535 Y -.00018093 -.00117067 .00382706 -.02171240 -.05904982 Z -.42496321 -.43278490 -.00244067 .04134804 -.00215555 10 H X .00132120 .02020492 .05709637 -.03624575 -.10404600 Y -.01246553 .00600732 -.28151943 .09951414 .31869811 Z .01324679 .47518171 .00033802 -.01453753 .00458562 11 H X .00240359 -.00489669 -.17488200 -.00094037 -.00718058 Y -.01604862 .01645290 -.09012727 -.01913774 -.05505512 Z .43478772 -.41799220 -.01675873 .02349733 -.01424446 12 H X .01211868 -.00184258 .33995043 .04630898 .04266089 Y .00767040 -.00862421 -.03688982 -.01883163 -.02910501 Z -.41320016 .19764797 .01833478 -.10516335 .04451274 13 C X .00292282 .00088042 -.01809870 .01240198 .01846830 Y .00383145 .00192943 -.04769894 .01727777 .04491081 Z -.00146784 -.01418670 .00593886 -.08044593 .03179489 14 H X -.01350125 -.04053312 .14753480 -.23454953 -.02897019 Y .00685094 .05351238 -.05333549 .28570618 -.08145832 Z -.00150493 .01026639 .02915865 .04050903 -.05074718 15 H X .01076360 .00263813 -.09976592 .03777259 .09175988 Y -.01825966 -.00472577 .17966442 -.06111739 -.15096684 Z .01240831 .03574373 -.02162885 .17108284 -.05532859 16 H X -.01459493 .02532158 .13903553 .10948141 -.18403484 Y .00305538 -.04297426 -.04020192 -.22735873 .14912208 Z .00125439 .02380038 -.01472835 .12797838 -.04304943 17 H X -.00941161 -.06297271 .06407372 -.27778260 .14995015 Y -.00132430 -.02253851 .03898537 -.19757493 .04938651 Z -.00039543 -.00768472 -.00738176 -.04307040 .03319613 18 H X -.00819155 .06145535 .06073595 .29093435 -.09483854 Y -.00331429 .01637669 .03214639 .14038390 -.12157924 Z .00088160 -.01352781 .00657424 -.09527236 .04779484 TRANS. SAYVETZ X .00009618 -.00082158 .00182674 -.00395348 -.00679757 Y -.00013657 -.00145541 .00384625 -.00622365 -.00958491 Z .00016556 .00017539 -.00515941 .00112395 -.00291888 TOTAL .00023519 .00168046 .00668955 .00745835 .01210773 ROT. SAYVETZ X -.00413032 -.00443744 -.00147373 .02070953 -.00986105 Y .00416779 .01761370 -.01558989 .01031147 .00096412 Z .00990297 -.00309646 .05679246 .01169362 -.00007658 TOTAL .01151082 .01842610 .05891180 .02592203 .00990837 31 32 33 34 35 FREQUENCY: 1308.25 1336.77 1359.78 1449.42 1478.42 REDUCED MASS: 2.35942 1.18806 1.51002 1.13534 1.41404 IR INTENSITY: .00074 .00523 .00455 .00753 .15473 1 C X -.07041540 .01375586 .04485155 -.00081101 -.10611598 Y -.02089253 .00512366 .03046366 .00619535 -.00384739 Z .00384061 -.00066462 .00267073 .03275365 -.00206524 2 C X .17587815 -.04026725 -.03943035 -.00015738 .00172732 Y .02880660 -.01398857 -.11235587 -.00759576 .06590104 Z -.00640565 .00103483 -.00034934 .04201595 .00633622 3 C X .02947792 .04585369 -.07072746 .00641677 -.04417353 Y .00323838 -.01247885 .02444291 .00308827 -.01417494 Z -.00037147 -.00165852 .00174266 -.00765152 -.00048368 4 C X -.08345812 -.02430338 .04732653 -.00251411 .01590071 Y .00066922 -.03608376 .02163540 -.00278746 .00784723 Z .00294514 .00019633 -.00040764 .00077324 -.00020507 5 C X .01902165 -.00557651 -.00040877 -.00294727 .01326947 Y .04592738 -.00776560 -.02816878 .00587528 -.04259052 Z -.00025929 .00006678 -.00020914 .00020985 -.00101261 6 C X -.02067124 -.05096473 -.01369381 .00485686 -.02481206 Y -.05754859 .02493021 .03092167 .00044048 -.00469449 Z -.00056541 .00155921 .00028114 -.00019646 .00044871 7 C X .01238133 .05203848 .02535868 -.00643912 .04776636 Y .01620764 .03943310 .03813471 -.00104754 .01019450 Z .00098828 -.00078879 .00008084 -.00619894 -.00170901 8 H X -.10340649 .33969089 -.09402190 .04024095 -.27172588 Y -.09780698 .30774097 -.06730076 .04179395 -.28664577 Z -.00352878 .00015245 .00197664 .02299771 .00490522 9 H X .00461321 -.38707543 .48392732 -.00285576 -.07055546 Y -.07058150 .12720497 -.11567289 .00316223 .00683087 Z -.00144878 .00627993 -.01031341 .00287500 .00116773 10 H X -.04112248 -.00934130 -.11348951 .00219143 -.02216470 Y .29815353 .00797465 .46480680 -.01742714 .11228445 Z .00698530 .00230929 .00853483 -.00396742 .00261588 11 H X -.35349387 -.31399436 -.21042725 -.00193087 .05563035 Y -.23778567 -.29992795 -.21535946 -.00223122 .04037049 Z -.00346028 -.00223480 .00195334 .00623095 .00076321 12 H X -.07032295 .48921918 .15385618 -.03419286 .31207781 Y .04232009 -.14675465 -.04650912 .01541809 -.12579259 Z -.00069404 -.00779801 -.00378212 .02135086 -.00451289 13 C X .01891053 -.00552045 -.02280781 .00072011 .04736173 Y -.00781721 .00230600 -.01592998 -.00968265 .02659877 Z -.00077075 .00099501 -.00323222 -.08316490 -.00578290 14 H X -.03983750 .00709153 .06173755 -.10082721 -.14186727 Y -.00725374 .00253985 .00553095 .20529528 .01207184 Z -.00897259 .00320465 .02206127 .02562266 -.04480239 15 H X .02868545 .00170845 -.05983668 -.01166714 .07305441 Y -.04537318 -.01434199 .09096835 .01675658 -.05792210 Z .01082953 -.00607677 -.00303327 .12447796 .02213372 16 H X -.03526865 .00653621 .07707074 .10481804 -.14064847 Y -.01971168 .00825969 -.01784929 -.19855555 -.00234667 Z .01384317 -.00559550 -.00958368 .07012942 .03673075 17 H X -.16734987 .02054009 .02779831 .57420963 .42379868 Y .02132850 -.01041353 -.00329395 -.21821018 -.11933592 Z .00653476 -.00686967 -.01887646 .02637052 .03927724 18 H X -.17815308 .03083547 .02707564 -.55951426 .35825198 Y .02373730 -.00877443 .03137498 .21801506 -.11228122 Z -.01443833 .00795678 .00543712 -.03995740 -.00198363 TRANS. SAYVETZ X .01036363 .00684849 .00208067 .00005214 -.00855445 Y .00938964 -.00898552 -.00258836 -.00165020 .00587492 Z -.00148826 .00014335 .00125468 .00062504 .00305238 TOTAL .01406361 .01129876 .00355008 .00176538 .01081713 ROT. SAYVETZ X .00067065 .00056237 .01359602 .00774809 .00268883 Y .01474114 .00067085 -.00563330 .01041776 .02266258 Z -.01759046 -.00946595 -.00957704 .00190144 -.03908457 TOTAL .02296030 .00950634 .01755863 .01312166 .04525954 36 37 38 39 40 FREQUENCY: 1532.40 1577.61 1623.24 1646.65 1672.48 REDUCED MASS: 1.31565 1.19128 1.82006 1.11002 1.73288 IR INTENSITY: .03358 .18149 .18776 .17910 .57237 1 C X -.08455315 .00993546 -.02320592 -.02235388 -.01613669 Y .03282313 -.00013180 .04208474 -.06531269 -.00025445 Z -.00320099 .00067633 -.00229583 .00763806 .00377759 2 C X .02203723 -.00407418 .02948669 .01354618 .07203172 Y -.07114393 -.00316954 -.09373154 -.02479472 .01896359 Z -.00174200 -.00025731 -.00288382 .00076800 -.00151553 3 C X .04208826 .00175336 .03076327 .00085166 -.06079318 Y -.00466823 -.00125860 .04950212 .01385241 .04909306 Z -.00101244 -.00013012 .00044325 .00022662 .00201456 4 C X .01651946 .00449904 -.08263291 -.02084544 -.04827273 Y .02619371 .00040112 -.02514900 -.00696645 -.08460796 Z -.00006847 -.00011747 .00122071 .00042890 -.00034291 5 C X -.00993796 -.00338353 .01690258 .01014123 .05565335 Y .03830246 .00777010 -.07625729 -.02503538 .03066167 Z .00071128 .00019766 -.00147139 -.00058626 -.00088390 6 C X -.02670490 -.00054558 .08606671 .01321806 -.08314133 Y .01445026 .00037618 .01831027 .01688178 .03711988 Z .00086477 -.00002363 -.00147368 -.00008660 .00219413 7 C X -.03519700 -.00220068 -.05842826 -.02710109 -.02132319 Y -.02037604 -.00247312 .02178636 -.01102025 -.05929738 Z .00035528 .00017830 .00142252 -.00010877 -.00036096 8 H X .27005823 .03463367 .05793067 .08218803 .22330922 Y .26223592 .03044617 .14196647 .09248846 .15330997 Z -.00136725 -.00204629 .00008536 .00158126 .00114537 9 H X .24719289 .01920224 -.27803721 -.01416694 .32701957 Y -.06624947 -.00576481 .13965645 .03047329 -.08121777 Z -.00553447 -.00022635 .00637732 .00102275 -.00781468 10 H X .04782358 .00543776 -.09963559 -.02036747 .08653782 Y -.21366264 -.03057747 .42980502 .11491735 -.03410560 Z -.00341776 -.00063452 .00826270 .00153187 -.00367607 11 H X -.20058979 -.01600725 .19740898 .05666949 .26338829 Y -.17032259 -.01880787 .24413092 .06651281 .19047411 Z .00090193 .00003528 .00119900 .00054174 -.00269877 12 H X -.34285020 -.01672657 -.06472096 .01449322 .32024541 Y .10935605 .00370344 .08788812 .01215618 -.05784966 Z .00875211 .00060915 .00361793 -.00246401 -.00679354 13 C X .01760123 .07572743 .00311492 .00105494 -.01065959 Y .01691906 -.08884671 -.00326141 -.00534806 -.00731775 Z .00242792 .01213285 .00152671 .00137875 .01299261 14 H X -.04205650 -.40344952 -.01164341 -.01630800 -.06173767 Y -.01672795 .30981255 .02175146 -.02306150 .11520768 Z -.02408070 .13546041 .01296609 -.01113810 .06425498 15 H X .05030411 -.16592070 .00205678 -.01961491 .04005373 Y -.07149549 .49079823 .00266596 .03404168 -.11840747 Z -.00174317 -.05965383 -.00584170 .00128200 -.16304771 16 H X -.04200558 -.37720310 -.00382330 -.03051851 .19055457 Y .00049424 .27359835 .02217298 -.01741301 .10869619 Z .01866629 -.23061222 -.01980413 .01467062 -.11146886 17 H X .30989136 -.02893606 .06772552 .14955454 -.01510483 Y -.10285661 -.00697839 -.16153046 .54198207 -.05804026 Z .00427900 -.01130585 -.08614994 .34245166 -.02501300 18 H X .38990835 -.02187120 .10873519 .16804902 -.03222893 Y -.11469938 -.00290232 -.13240147 .42679110 -.03388049 Z .02426886 .01115053 .11863522 -.45469754 .03712666 TRANS. SAYVETZ X -.00470442 .00209822 .00061380 -.00498657 .00083904 Y .00307284 .00350342 .00174593 -.00402461 -.00204402 Z .00091129 -.00657468 -.00248259 .00986330 -.00518412 TOTAL .00569249 .00773969 .00309650 .01176214 .00563535 ROT. SAYVETZ X -.00195106 -.00663954 .02055272 -.01967769 -.00420534 Y .00869724 -.02896341 -.01102294 .03711222 -.01334821 Z -.00991615 -.01149115 .06416154 .03679692 -.07354714 TOTAL .01333337 .03185921 .06826876 .05584391 .07486682 41 42 43 44 45 FREQUENCY: 1676.92 1681.59 1752.05 1778.10 3169.46 REDUCED MASS: 1.05963 1.08845 4.36024 4.57874 1.07054 IR INTENSITY: .19588 .02410 .04589 .18750 .45480 1 C X -.00678116 -.01919638 -.00898537 .00834314 .01584666 Y -.00245820 -.01442413 .01012049 .00212830 .04707902 Z -.01541460 .00357969 .00079751 .00013762 -.05262503 2 C X .01533903 -.01885706 .01849436 -.08795623 .00034869 Y .00257741 .00632985 -.11686751 -.03257684 .00035630 Z -.00046867 .00055897 -.00223947 .00160722 -.00039014 3 C X -.01221313 .01797855 -.05876945 .13039081 -.00072688 Y .01071517 -.01978422 .06233943 -.00145937 -.00072507 Z .00056934 -.00081164 .00232056 -.00232033 .00015147 4 C X -.01063058 .01751352 .00316131 -.10680500 .00046334 Y -.01851046 .03140218 -.08146762 -.05411041 .00012158 Z -.00020528 .00021799 -.00158954 .00129875 .00002900 5 C X .01146654 -.01558381 -.04193754 .05639828 .00006032 Y .00804260 -.01504208 .14444799 .01121925 -.00027182 Z -.00026313 .00014658 .00301162 -.00146415 -.00001659 6 C X -.01806521 .02243880 .05729917 -.10817029 -.00013172 Y .00686280 -.01044597 -.08321923 .00238691 .00019154 Z .00041098 -.00063568 -.00208047 .00222637 -.00001413 7 C X -.00285389 .00802895 .02441882 .10813085 -.00008680 Y -.01113441 .01614350 .09109504 .06335269 -.00012086 Z .00075746 .00019562 .00066568 -.00103385 -.00010573 8 H X .04818307 -.09493390 -.16508550 -.13070797 .00076755 Y .03474234 -.07611820 -.07440612 -.15588701 -.00101560 Z -.01799356 .00095358 .00171158 .00120105 -.00006492 9 H X .06749055 -.09635936 -.14221127 .13401562 -.00002989 Y -.01799190 .02348793 -.03596199 -.07457870 -.00097238 Z -.00051476 .00234823 .00299458 -.00383686 .00002977 10 H X .01915596 -.02752559 .04585348 .06321538 -.00066781 Y -.01066342 .01416878 -.24830966 .02381123 -.00034610 Z -.00081983 .00118141 -.00436855 -.00019927 -.00002747 11 H X .05508965 -.08949485 .09664971 .09847383 .00052381 Y .03947798 -.06331836 -.00833018 .14198084 -.00010073 Z -.00085693 .00103567 -.00238815 .00024700 -.00005224 12 H X .06453736 -.09477720 .13484414 -.18733822 .00450214 Y -.01079887 .01114362 .00514466 .09735049 .00920798 Z -.00039088 .00144447 -.00192256 .00623126 -.00102363 13 C X -.00625167 -.03613915 -.00350000 -.00010748 -.00573514 Y -.01354703 -.03077290 -.00276907 -.00135179 -.00053353 Z -.04764870 .00919551 .00116871 .00028241 .00755803 14 H X .50954209 .13873932 .00455747 -.00481297 .00808459 Y .14028835 .45008600 .00782839 .00466857 .02126907 Z .15114446 .29564612 .00770916 .00267762 -.04065877 15 H X -.00555253 .11371592 -.00283301 -.00283878 .06989125 Y -.01842048 -.35076878 -.00097869 .00907410 .03233196 Z .66395156 -.07197866 -.00889642 -.00489485 .00304691 16 H X -.40590403 .32746014 .01887035 .00252618 -.00964929 Y .07922001 .39077614 .00823293 .00375787 -.04884756 Z -.05471945 -.38057850 -.01014666 -.00440908 -.05492661 17 H X -.02383088 .05913864 .05764994 .02783774 -.15731330 Y .01496693 .02238065 .02943740 .02424204 -.41998445 Z -.01141792 .03973483 .02338611 .01693872 .81026185 18 H X .02983506 .04741871 .08109078 .02600384 -.03324133 Y -.04339004 .02083493 .02460883 .02177959 -.14318373 Z .01048522 -.04296236 -.03157711 -.02215051 -.18921326 TRANS. SAYVETZ X .00147101 -.00019966 .01257404 .02926992 .00241287 Y -.00037131 .00701135 -.01087080 -.02798328 -.00279216 Z -.00250176 -.00500935 .00097344 .00054960 -.01345924 TOTAL .00292584 .00861931 .01665018 .04049808 .01395598 ROT. SAYVETZ X -.00333305 -.02051069 -.00119573 .00220712 .02406440 Y -.01337531 -.03155608 .00211945 -.00669806 -.05142617 Z -.01321266 -.01564607 -.02587799 -.03962229 .01204950 TOTAL .01909404 .04075873 .02599216 .04024501 .05804254 46 47 48 49 50 FREQUENCY: 3195.05 3222.42 3257.56 3268.16 3321.99 REDUCED MASS: 1.03995 1.08823 1.09670 1.09855 1.09042 IR INTENSITY: .37038 .23825 1.05016 .88548 .15578 1 C X .00116325 -.00868527 -.00281988 -.00191197 .00002767 Y .00727494 -.03907360 -.01338434 -.00401350 .00003955 Z .00215831 -.06546485 -.02721564 .00682871 .00007369 2 C X -.00027024 .00005122 .00034038 .00044808 -.00024409 Y -.00026623 -.00032249 -.00014114 -.00012105 .00013640 Z .00003694 -.00050764 -.00006388 -.00002417 .00000794 3 C X .00020819 .00065915 .00022221 .00019924 -.00098435 Y .00004658 .00116937 .00056818 .00025712 -.00370103 Z -.00002274 .00027251 .00010254 -.00002744 -.00007465 4 C X .00007807 -.00023276 -.00010847 -.00007442 -.00686548 Y -.00010351 -.00010090 .00003268 -.00003968 .00673006 Z -.00001745 .00011322 .00004234 -.00000122 .00038140 5 C X -.00001130 -.00007599 -.00015177 -.00012531 .03046729 Y -.00004240 .00016563 .00000857 .00002956 .00914339 Z .00000166 -.00000044 -.00001470 .00001964 -.00114018 6 C X -.00000804 .00012359 -.00004276 -.00004677 -.02182671 Y .00003673 -.00015310 -.00037236 -.00033799 -.07182485 Z .00000114 -.00001711 -.00000448 -.00000651 .00018330 7 C X -.00134342 .00011613 -.00074063 -.00097530 -.00582114 Y .00133289 .00003518 .00079006 .00102019 .01003789 Z .00008206 -.00024360 .00008477 -.00004518 .00019108 8 H X .01480431 -.00092935 .00888269 .01274658 .09748991 Y -.01553641 .00124366 -.00868697 -.01161900 -.11117201 Z -.00005477 .00026863 -.00051687 .00026864 -.00296147 9 H X .00069400 .00012158 .00126123 .00142681 .24743811 Y .00171332 .00095732 .00465376 .00479578 .81755489 Z .00002170 -.00004967 .00007277 -.00004996 -.00106135 10 H X .00027377 .00061105 .00118223 .00106584 -.36675503 Y .00020102 .00029097 .00038668 .00038224 -.08869480 Z .00004987 -.00029960 -.00017330 .00001321 .01348082 11 H X -.00052206 -.00094837 .00005287 -.00019664 .07936507 Y .00094527 .00076762 -.00023086 .00025083 -.08610755 Z .00010260 -.00006786 -.00008974 .00007982 -.00435711 12 H X -.00009827 -.00542115 -.00239229 -.00108629 .01353382 Y .00049727 -.01309967 -.00637083 -.00268369 .04609835 Z .00014395 -.00221421 -.00089622 .00011721 .00067033 13 C X .01871462 .01190366 -.03092232 -.06065156 .00042206 Y -.04620518 .00336093 -.02214002 -.04562375 .00057276 Z -.01618907 .02603938 -.07068591 .04103767 .00020295 14 H X .07472927 .04653531 -.09336531 .08383198 -.00041369 Y .20812010 .12534209 -.26466827 .29242129 -.00142627 Z -.39452367 -.21612393 .44109618 -.53478161 .00291668 15 H X -.36260296 -.17762607 .42652170 .66823011 -.00521811 Y -.15601240 -.07299450 .16615352 .26102466 -.00229888 Z -.00877331 .00696047 -.01525343 .01742436 .00000322 16 H X .07085620 -.01252197 .04199818 -.01632856 -.00075299 Y .48833811 -.09147719 .36290321 -.00792120 -.00443785 Z .58581026 -.10585581 .41704067 .01800926 -.00528741 17 H X -.00610997 -.03820509 -.01785514 .01291895 -.00021109 Y -.02038217 -.10607845 -.05631183 .04362670 .00008442 Z .04108027 .16054695 .09250649 -.07887736 -.00021599 18 H X -.01554223 .13886372 .04746562 .00034424 -.00026272 Y -.06262877 .57560283 .21432895 .00029144 -.00059812 Z -.06996087 .63376776 .23132298 .00153183 -.00069034 TRANS. SAYVETZ X -.00289338 -.00359096 .00631049 .01126698 .00681885 Y -.00637467 .00481767 -.00027805 -.00083727 -.01293537 Z -.01228953 .00296238 .00116713 -.00739582 .00042329 TOTAL .01414357 .00669930 .00642354 .01350349 .01462873 ROT. SAYVETZ X -.01072710 -.00961681 .00184583 -.01208668 .00463690 Y -.06449705 .01141531 .00377392 -.04946225 -.00074833 Z .03507789 -.01995855 -.00234702 -.00261242 -.05206910 TOTAL .07419838 .02492260 .00481229 .05098457 .05228051 51 52 53 54 FREQUENCY: 3342.24 3355.07 3371.44 3383.48 REDUCED MASS: 1.08925 1.09225 1.09558 1.09308 IR INTENSITY: .11046 .67043 .57456 .14420 1 C X .00011747 -.00013313 -.00009098 .00016289 Y .00054380 -.00069155 -.00094788 -.00024447 Z .00030314 -.00037882 -.00041434 -.00005424 2 C X .00074955 -.00181758 -.00187166 .00195397 Y -.00013647 .00056632 .00156529 .00237419 Z -.00001269 .00004425 .00005664 .00000079 3 C X .00658859 -.01492750 -.01808111 .00276089 Y .02690203 -.05219597 -.05094741 .00920773 Z .00048410 -.00089791 -.00081377 .00016694 4 C X .03851250 -.01301317 .03854464 -.00779420 Y -.04019268 .01952695 -.04030784 .00858252 Z -.00215586 .00088442 -.00208785 .00042781 5 C X -.04447068 -.05483713 .02864467 -.01101794 Y -.00743967 -.01216975 .00855322 -.00178540 Z .00167862 .00200677 -.00100536 .00040744 6 C X -.00686552 -.00274541 -.00023870 -.00727134 Y -.02830396 -.01764001 .00575294 -.01784113 Z .00001649 -.00002610 .00003315 .00005171 7 C X -.00359049 -.00358676 .01180620 .05338578 Y .00562067 .00606368 -.01320540 -.05922478 Z .00012774 .00012385 -.00034005 -.00145650 8 H X .05504118 .05496452 -.14174250 -.61760049 Y -.06208231 -.06292407 .15370910 .66912306 Z -.00165494 -.00166589 .00426626 .01804653 9 H X .08963190 .05060947 -.01301361 .05907761 Y .30474700 .18035975 -.05350895 .18493447 Z -.00039854 -.00023684 .00002248 -.00036987 10 H X .49879506 .60547142 -.30996404 .11252489 Y .11156544 .14033457 -.07545810 .02502595 Z -.01853582 -.02264057 .01148485 -.00413400 11 H X -.44189318 .17406438 -.41512486 .08374857 Y .48350553 -.20010892 .45461862 -.09229999 Z .02450416 -.01001566 .02321840 -.00460747 12 H X -.09381063 .18170968 .17932264 -.02984426 Y -.32138362 .61314356 .58717517 -.10014998 Z -.00486351 .00930678 .00888028 -.00152898 13 C X .00022883 .00018843 -.00019904 -.00061728 Y .00042666 .00020234 -.00046001 -.00166071 Z .00010194 .00008403 -.00019216 -.00045397 14 H X -.00030017 -.00021424 .00015791 .00220030 Y -.00146338 -.00013983 .00169362 .00618392 Z .00278415 .00051315 -.00309510 -.01154025 15 H X -.00331141 -.00116021 .00458474 .00763345 Y -.00134831 -.00101271 .00160827 .00461341 Z -.00002760 -.00000208 .00000204 -.00027306 16 H X -.00032720 -.00048472 .00044944 .00340996 Y -.00347154 -.00096530 .00495483 .01504751 Z -.00400327 -.00145045 .00538799 .01680538 17 H X -.00091092 .00213294 .00199732 -.00183622 Y -.00094644 .00140629 .00130288 -.00143745 Z .00223658 -.00350345 -.00347793 .00190101 18 H X -.00197715 .00347289 .00323923 -.00210932 Y -.00541290 .00688200 .00739097 -.00177408 Z -.00596850 .00779951 .00834828 -.00121912 TRANS. SAYVETZ X -.00302977 -.01152357 .00667436 -.00703759 Y -.00330456 .00621675 .01199959 -.01228760 Z .00054811 .00001888 -.00169667 .00226225 TOTAL .00451664 .01309355 .01383531 .01433982 ROT. SAYVETZ X .00556670 .00423286 .00710671 .00479249 Y -.00294907 -.00817697 .00863020 -.00537524 Z .02284337 -.00324965 .03213402 .00564936 TOTAL .02369609 .00976423 .03402324 .00915295 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 370.48987 1221.29367 1567.98176 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.86677 1.47638 1.14994 1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) .169045 HARTREE/MOLECULE 37101.182249 CM**-1/MOLECULE 106.077710 KCAL/MOL 443.829137 KJ/MOL Q LN Q ELEC. 1.00000E+00 .000000 TRANS. 4.29431E+07 17.575386 ROT. 3.01516E+05 12.616578 VIB. 4.91892E+00 1.593088 TOT. 6.36902E+13 31.785053 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. 3.718 6.197 -43.568 12.472 20.786 166.915 ROT. 3.718 3.718 -31.276 12.472 12.472 117.371 VIB. 451.710 451.710 439.880 71.300 71.300 39.678 TOTAL 459.147 461.626 365.036 96.243 104.558 323.964 E(T)-E(0) = H(T)-H(0) = 7880.914 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. .000 .000 .000 .000 .000 .000 TRANS. .889 1.481 -10.413 2.981 4.968 39.894 ROT. .889 .889 -7.475 2.981 2.981 28.052 VIB. 107.961 107.961 105.134 17.041 17.041 9.483 TOTAL 109.739 110.331 87.246 23.003 24.990 77.429 E(T)-E(0) = H(T)-H(0) = 1883.584 ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = .05 TOTAL CPU TIME = 1041.9 ( 17.4 MIN) TOTAL WALL CLOCK TIME= 1356.0 SECONDS, CPU UTILIZATION IS 76.83% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Mar 1 11:46:47 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 1027.888139 + 14.000891 = 1041.889030 1: 0.002522 + 0.007007 = 0.009529 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Mon Mar 1 11:46:50 CST 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 44485 Mar 1 11:24 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F05 -rw-r--r-- 1 student wheel 2224960 Mar 1 11:46 /Users/Shared/eB_AM1_AM1_AM1__Hessian_3-21G.F10 0.103u 0.179s 22:41.24 0.0% 0+0k 5+10io 0pf+0w