----- GAMESS execution script ----- This job is running on host P-Chem-IMac-3.local under operating system Darwin at Tue Mar 16 10:04:52 CDT 2010 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Avail Capacity Mounted on /dev/disk0s3 78019632 15482988 62280644 20% / cp eB_AM1_AM1_AM1_DZV_maxx_Hessian.inp /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.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_DZV_maxx_Hessian.efp setenv IRCDATA /Users/Shared/DATIRC/eB_AM1_AM1_AM1_DZV_maxx_Hessian.irc setenv INPUT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F05 setenv PUNCH /Users/Shared/DATIRC/eB_AM1_AM1_AM1_DZV_maxx_Hessian.dat setenv AOINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F08 setenv MOINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F09 setenv DICTNRY /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F10 setenv DRTFILE /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F11 setenv CIVECTR /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F12 setenv CASINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F13 setenv CIINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F14 setenv WORK15 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F15 setenv WORK16 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F16 setenv CSFSAVE /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F17 setenv FOCKDER /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F18 setenv WORK19 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F19 setenv DASORT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F20 setenv DFTINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F21 setenv DFTGRID /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F22 setenv JKFILE /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F23 setenv ORDINT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F24 setenv EFPIND /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F25 setenv PCMDATA /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F26 setenv PCMINTS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F27 setenv SVPWRK1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F26 setenv SVPWRK2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F27 setenv MLTPL /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F28 setenv MLTPLT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F29 setenv DAFL30 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F30 setenv SOINTX /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F31 setenv SOINTY /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F32 setenv SOINTZ /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F33 setenv SORESC /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F34 setenv SIMEN /Users/Shared/DATIRC/eB_AM1_AM1_AM1_DZV_maxx_Hessian.simen setenv SIMCOR /Users/Shared/DATIRC/eB_AM1_AM1_AM1_DZV_maxx_Hessian.simcor setenv GCILIST /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F37 setenv HESSIAN /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F38 setenv SOCCDAT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F40 setenv AABB41 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F41 setenv BBAA42 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F42 setenv BBBB43 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F43 setenv MCQD50 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F50 setenv MCQD51 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F51 setenv MCQD52 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F52 setenv MCQD53 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F53 setenv MCQD54 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F54 setenv MCQD55 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F55 setenv MCQD56 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F56 setenv MCQD57 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F57 setenv MCQD58 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F58 setenv MCQD59 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F59 setenv MCQD60 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F60 setenv MCQD61 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F61 setenv MCQD62 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F62 setenv MCQD63 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F63 setenv MCQD64 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F64 setenv NMRINT1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F61 setenv NMRINT2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F62 setenv NMRINT3 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F63 setenv NMRINT4 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F64 setenv NMRINT5 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F65 setenv NMRINT6 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F66 setenv DCPHFH2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F67 setenv DCPHF21 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F68 setenv ELNUINT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F67 setenv NUNUINT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F68 setenv GVVPT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F69 setenv NUMOIN /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F69 setenv NUMOCAS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F70 setenv NUELMO /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F71 setenv NUELCAS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F72 setenv GMCREF /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F70 setenv GMCO2R /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F71 setenv GMCROC /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F72 setenv GMCOOC /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F73 setenv GMCCC0 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F74 setenv GMCHMA /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F75 setenv GMCEI1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F76 setenv GMCEI2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F77 setenv GMCEOB /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F78 setenv GMCEDT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F79 setenv GMCERF /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F80 setenv GMCHCR /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F81 setenv GMCGJK /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F82 setenv GMCGAI /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F83 setenv GMCGEO /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F84 setenv GMCTE1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F85 setenv GMCTE2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F86 setenv GMCHEF /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F87 setenv GMCMOL /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F88 setenv GMCMOS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F89 setenv GMCWGT /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F90 setenv GMCRM2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F91 setenv GMCRM1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F92 setenv GMCR00 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F93 setenv GMCRP1 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F94 setenv GMCRP2 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F95 setenv GMCVEF /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F96 setenv GMCDIN /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F97 setenv GMC2SZ /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F98 setenv GMCCCS /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F99 unset echo /Applications/gamess/ddikick.x /Applications/gamess/gamess.Apr112008R1.x eB_AM1_AM1_AM1_DZV_maxx_Hessian -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_DZV_maxx_Hessian ****************************************************** * 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 Tue Mar 16 10:04:53 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=200 MULT=1 $END INPUT CARD> $SYSTEM TIMLIM=525600 MEMORY=1000000 $END INPUT CARD> $BASIS GBASIS=DH $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 -1.93094 -0.67887 0.04744 INPUT CARD>C 6.0 -0.45977 -0.28059 0.01888 INPUT CARD>C 6.0 0.51222 -1.29257 0.00055 INPUT CARD>C 6.0 1.87028 -0.98993 -0.01515 INPUT CARD>C 6.0 2.29178 0.34236 -0.01357 INPUT CARD>C 6.0 1.33859 1.35631 0.00309 INPUT CARD>C 6.0 -0.02494 1.04716 0.01901 INPUT CARD>H 1.0 -0.73504 1.84775 0.03036 INPUT CARD>H 1.0 1.64776 2.38284 0.00336 INPUT CARD>H 1.0 3.33655 0.57989 -0.02592 INPUT CARD>H 1.0 2.59284 -1.78166 -0.02950 INPUT CARD>H 1.0 0.20107 -2.31991 -0.00239 INPUT CARD>C 6.0 -2.94593 0.46769 -0.06834 INPUT CARD>H 1.0 -2.81519 1.02302 -0.98934 INPUT CARD>H 1.0 -3.95361 0.07027 -0.06151 INPUT CARD>H 1.0 -2.86175 1.16146 0.75935 INPUT CARD>H 1.0 -2.12046 -1.22029 0.96899 INPUT CARD>H 1.0 -2.10796 -1.38481 -0.75703 INPUT CARD> $END INPUT CARD> $VEC INPUT CARD> 1 1 1.51819997E-02 2.96999991E-04 4.49000014E-04 4.02000005E-04 1.23999998E-04 INPUT CARD> 1 2-9.00000032E-06 1.55000002E-04 1.28999993E-04-3.70000016E-05 9.97313023E-01 INPUT CARD> 1 3 4.74799983E-03-2.06000009E-03 1.74000001E-04 9.99999975E-06 4.99999987E-06 INPUT CARD> 1 4-1.01999998E-04-1.99999999E-06 1.99999999E-06 3.72919999E-02 5.01999981E-04 INPUT CARD> 1 5 3.34000011E-04-3.57999990E-04 3.46999994E-04 6.00000021E-06-2.26000004E-04 INPUT CARD> 1 6 2.77999992E-04 6.00000021E-06 1.65800005E-03-2.59999997E-05 1.72999993E-04 INPUT CARD> 1 7 1.20000004E-05-1.99999995E-05 0.00000000E+00-1.95999994E-04-1.93999993E-04 INPUT CARD> 1 8 9.99999997E-07-6.38999976E-04-5.09999991E-05 4.87000012E-04-1.10000001E-05 INPUT CARD> 1 9-3.00000011E-06 0.00000000E+00 2.73000012E-04 1.11000001E-04-3.99999999E-06 INPUT CARD> 1 10 1.55699998E-03-3.40000006E-05 2.65999988E-04-1.99999999E-06 2.20000002E-05 INPUT CARD> 1 11 0.00000000E+00-3.91000009E-04 1.80999996E-04 7.99999998E-06 3.82109992E-02 INPUT CARD> 1 12 5.33999992E-04 1.63999997E-04-1.67999999E-04-4.78000002E-04 9.99999997E-07 INPUT CARD> 1 13-1.93000000E-04-4.88999998E-04-3.00000011E-06-2.30000005E-05 1.44999998E-04 INPUT CARD> 1 14-1.70000003E-05-2.30000005E-05-9.99999975E-06-1.95000001E-04-1.40000002E-05 INPUT CARD> 1 15 1.60000000E-05-1.70000003E-05 7.30000029E-05-3.70000016E-05 2.20000002E-05 INPUT CARD> 1 16-1.67999999E-04-3.09999996E-05 1.10000001E-05 9.99999997E-07-1.34000002E-04 INPUT CARD> 1 17-5.70000011E-05 7.99999998E-06 7.00000010E-06 3.19999999E-05 6.00000021E-06 INPUT CARD> 1 18-4.50000007E-05 9.99999975E-06 1.89999992E-05-3.70000016E-05 5.09999991E-05 INPUT CARD> 1 19-3.30000003E-05 7.00000010E-06 INPUT CARD> 2 1 1.38000003E-04 3.60000013E-05-1.27000007E-04 1.49999996E-05-1.40000002E-05 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=DH IGAUSS= 0 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 -3.6489474987 -1.2828782813 .0896486009 C 6.0 -.8688393174 -.5302382149 .0356780266 C 6.0 .9679554454 -2.4426031199 .0010393493 C 6.0 3.5343167203 -1.8706964470 -.0286293487 C 6.0 4.3308362241 .6469665892 -.0256435817 C 6.0 2.5295683099 2.5630542544 .0058392533 C 6.0 -.0471297661 1.9788454653 .0359236910 H 1.0 -1.3890241900 3.4917411938 .0573720810 H 1.0 3.1138148935 4.5029146726 .0063494793 H 1.0 6.3051652443 1.0958332030 -.0489816976 H 1.0 4.8997571300 -3.3668492033 -.0557469166 H 1.0 .3799672044 -4.3839942162 -.0045164451 C 6.0 -5.5670004790 .8838059472 -.1291438740 H 1.0 -5.3199377034 1.9332274800 -1.8695815087 H 1.0 -7.4712395623 .1327910452 -.1162370455 H 1.0 -5.4079233454 2.1948411457 1.4349634288 H 1.0 -4.0070883679 -2.3060137256 1.8311255848 H 1.0 -3.9834667931 -2.6169114451 -1.4305792645 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C .0000000 1.5243962 * 2.5194954 * 3.8144396 4.3448817 2 C 1.5243962 * .0000000 1.4032833 * 2.4358683 * 2.8213733 * 3 C 2.5194954 * 1.4032833 * .0000000 1.3914613 * 2.4166153 * 4 C 3.8144396 2.4358683 * 1.3914613 * .0000000 1.3973766 * 5 C 4.3448817 2.8213733 * 2.4166153 * 1.3973766 * .0000000 6 C 3.8514609 2.4318285 * 2.7747899 * 2.4057991 * 1.3917411 * 7 C 2.5715411 * 1.3971389 * 2.4006703 * 2.7825818 * 2.4217754 * 8 H 2.7954029 * 2.1460980 * 3.3790762 3.8525565 3.3807940 9 H 4.7098944 3.3964368 3.8468296 3.3801531 2.1397680 * 10 H 5.4163003 3.8928753 3.3887530 2.1481151 * 1.0715024 * 11 H 4.6568929 3.4020552 2.1375434 * 1.0719773 * 2.1453093 * 12 H 2.6909036 * 2.1438255 * 1.0734293 * 2.1343082 * 3.3850960 13 C 1.5356463 * 2.5977917 * 3.8809873 5.0322325 5.2394955 14 H 2.1801927 * 2.8747017 * 4.1729482 5.1917861 5.2437170 15 H 2.1596932 * 3.5123330 4.6695634 5.9197861 6.2514980 16 H 2.1817510 * 2.8978116 * 4.2404851 5.2555149 5.2751494 17 H 1.0854989 * 2.1315807 * 2.8060835 * 4.1167467 4.7827984 18 H 1.0848315 * 2.1302273 * 2.7290619 * 4.0660435 4.7847216 6 C 7 C 8 H 9 H 10 H 1 C 3.8514609 2.5715411 * 2.7954029 * 4.7098944 5.4163003 2 C 2.4318285 * 1.3971389 * 2.1460980 * 3.3964368 3.8928753 3 C 2.7747899 * 2.4006703 * 3.3790762 3.8468296 3.3887530 4 C 2.4057991 * 2.7825818 * 3.8525565 3.3801531 2.1481151 * 5 C 1.3917411 * 2.4217754 * 3.3807940 2.1397680 * 1.0715024 * 6 C .0000000 1.3982279 * 2.1312434 * 1.0720774 * 2.1437149 * 7 C 1.3982279 * .0000000 1.0701940 * 2.1406100 * 3.3941089 8 H 2.1312434 * 1.0701940 * .0000000 2.4422912 * 4.2647956 9 H 1.0720774 * 2.1406100 * 2.4422912 * .0000000 2.4705258 * 10 H 2.1437149 * 3.3941089 4.2647956 2.4705258 * .0000000 11 H 3.3795060 3.8545230 4.9245290 4.2705171 2.4758909 * 12 H 3.8481912 3.3747146 4.2716232 4.9202442 4.2709049 13 C 4.3762837 2.9791942 * 2.6081300 * 4.9774419 6.2836250 14 H 4.2836769 2.9669593 * 2.4590632 * 4.7699566 6.2424713 15 H 5.4466001 4.0491043 3.6779163 6.0603246 7.3080375 16 H 4.2723239 2.9340516 * 2.3505990 * 4.7327551 6.2748542 17 H 4.4200517 3.2303244 3.4947510 5.3023079 5.8317623 18 H 4.4688061 3.2947972 3.5992133 5.3739010 5.8341458 11 H 12 H 13 C 14 H 15 H 1 C 4.6568929 2.6909036 * 1.5356463 * 2.1801927 * 2.1596932 * 2 C 3.4020552 2.1438255 * 2.5977917 * 2.8747017 * 3.5123330 3 C 2.1375434 * 1.0734293 * 3.8809873 4.1729482 4.6695634 4 C 1.0719773 * 2.1343082 * 5.0322325 5.1917861 5.9197861 5 C 2.1453093 * 3.3850960 5.2394955 5.2437170 6.2514980 6 C 3.3795060 3.8481912 4.3762837 4.2836769 5.4466001 7 C 3.8545230 3.3747146 2.9791942 * 2.9669593 * 4.0491043 8 H 4.9245290 4.2716232 2.6081300 * 2.4590632 * 3.6779163 9 H 4.2705171 4.9202442 4.9774419 4.7699566 6.0603246 10 H 2.4758909 * 4.2709049 6.2836250 6.2424713 7.3080375 11 H .0000000 2.4517365 * 5.9782152 6.1671964 6.8034313 12 H 2.4517365 * .0000000 4.2046013 4.6094550 4.7935187 13 C 5.9782152 4.2046013 .0000000 1.0833861 * 1.0832397 * 14 H 6.1671964 4.6094550 1.0833861 * .0000000 1.7506002 * 15 H 6.8034313 4.7935187 1.0832397 * 1.7506002 * .0000000 16 H 6.2479430 4.6990479 1.0832700 * 1.7547792 * 1.7483321 * 17 H 4.8504964 2.7463148 * 2.1463296 * 3.0578008 2.4673699 * 18 H 4.7732914 2.6029816 * 2.1466821 * 2.5202753 * 2.4510059 * 16 H 17 H 18 H 1 C 2.1817510 * 1.0854989 * 1.0848315 * 2 C 2.8978116 * 2.1315807 * 2.1302273 * 3 C 4.2404851 2.8060835 * 2.7290619 * 4 C 5.2555149 4.1167467 4.0660435 5 C 5.2751494 4.7827984 4.7847216 6 C 4.2723239 4.4200517 4.4688061 7 C 2.9340516 * 3.2303244 3.2947972 8 H 2.3505990 * 3.4947510 3.5992133 9 H 4.7327551 5.3023079 5.3739010 10 H 6.2748542 5.8317623 5.8341458 11 H 6.2479430 4.8504964 4.7732914 12 H 4.6990479 2.7463148 * 2.6029816 * 13 C 1.0832700 * 2.1463296 * 2.1466821 * 14 H 1.7547792 * 3.0578008 2.5202753 * 15 H 1.7483321 * 2.4673699 * 2.4510059 * 16 H .0000000 2.5032365 * 3.0579566 17 H 2.5032365 * .0000000 1.7338882 * 18 H 3.0579566 1.7338882 * .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 4233.0000000 .001219999687 1 S 2 634.9000000 .009341997607 1 S 3 146.1000000 .045451988358 1 S 4 42.5000000 .154656960385 1 S 5 14.1900000 .358865908077 1 S 6 5.1480000 .438631887645 1 S 7 1.9670000 .145917962623 2 S 8 5.1480000 -.168366956056 2 S 9 .4962000 1.060090723318 3 S 10 .1533000 1.000000000000 4 P 11 18.1600000 .018538999809 4 P 12 3.9860000 .115435998814 4 P 13 1.1430000 .386187996031 4 P 14 .3594000 .640113993421 5 P 15 .1146000 1.000000000000 C 6 S 16 4233.0000000 .001219999687 6 S 17 634.9000000 .009341997607 6 S 18 146.1000000 .045451988358 6 S 19 42.5000000 .154656960385 6 S 20 14.1900000 .358865908077 6 S 21 5.1480000 .438631887645 6 S 22 1.9670000 .145917962623 7 S 23 5.1480000 -.168366956056 7 S 24 .4962000 1.060090723318 8 S 25 .1533000 1.000000000000 9 P 26 18.1600000 .018538999809 9 P 27 3.9860000 .115435998814 9 P 28 1.1430000 .386187996031 9 P 29 .3594000 .640113993421 10 P 30 .1146000 1.000000000000 C 11 S 31 4233.0000000 .001219999687 11 S 32 634.9000000 .009341997607 11 S 33 146.1000000 .045451988358 11 S 34 42.5000000 .154656960385 11 S 35 14.1900000 .358865908077 11 S 36 5.1480000 .438631887645 11 S 37 1.9670000 .145917962623 12 S 38 5.1480000 -.168366956056 12 S 39 .4962000 1.060090723318 13 S 40 .1533000 1.000000000000 14 P 41 18.1600000 .018538999809 14 P 42 3.9860000 .115435998814 14 P 43 1.1430000 .386187996031 14 P 44 .3594000 .640113993421 15 P 45 .1146000 1.000000000000 C 16 S 46 4233.0000000 .001219999687 16 S 47 634.9000000 .009341997607 16 S 48 146.1000000 .045451988358 16 S 49 42.5000000 .154656960385 16 S 50 14.1900000 .358865908077 16 S 51 5.1480000 .438631887645 16 S 52 1.9670000 .145917962623 17 S 53 5.1480000 -.168366956056 17 S 54 .4962000 1.060090723318 18 S 55 .1533000 1.000000000000 19 P 56 18.1600000 .018538999809 19 P 57 3.9860000 .115435998814 19 P 58 1.1430000 .386187996031 19 P 59 .3594000 .640113993421 20 P 60 .1146000 1.000000000000 C 21 S 61 4233.0000000 .001219999687 21 S 62 634.9000000 .009341997607 21 S 63 146.1000000 .045451988358 21 S 64 42.5000000 .154656960385 21 S 65 14.1900000 .358865908077 21 S 66 5.1480000 .438631887645 21 S 67 1.9670000 .145917962623 22 S 68 5.1480000 -.168366956056 22 S 69 .4962000 1.060090723318 23 S 70 .1533000 1.000000000000 24 P 71 18.1600000 .018538999809 24 P 72 3.9860000 .115435998814 24 P 73 1.1430000 .386187996031 24 P 74 .3594000 .640113993421 25 P 75 .1146000 1.000000000000 C 26 S 76 4233.0000000 .001219999687 26 S 77 634.9000000 .009341997607 26 S 78 146.1000000 .045451988358 26 S 79 42.5000000 .154656960385 26 S 80 14.1900000 .358865908077 26 S 81 5.1480000 .438631887645 26 S 82 1.9670000 .145917962623 27 S 83 5.1480000 -.168366956056 27 S 84 .4962000 1.060090723318 28 S 85 .1533000 1.000000000000 29 P 86 18.1600000 .018538999809 29 P 87 3.9860000 .115435998814 29 P 88 1.1430000 .386187996031 29 P 89 .3594000 .640113993421 30 P 90 .1146000 1.000000000000 C 31 S 91 4233.0000000 .001219999687 31 S 92 634.9000000 .009341997607 31 S 93 146.1000000 .045451988358 31 S 94 42.5000000 .154656960385 31 S 95 14.1900000 .358865908077 31 S 96 5.1480000 .438631887645 31 S 97 1.9670000 .145917962623 32 S 98 5.1480000 -.168366956056 32 S 99 .4962000 1.060090723318 33 S 100 .1533000 1.000000000000 34 P 101 18.1600000 .018538999809 34 P 102 3.9860000 .115435998814 34 P 103 1.1430000 .386187996031 34 P 104 .3594000 .640113993421 35 P 105 .1146000 1.000000000000 H 36 S 106 19.2384000 .032827991019 36 S 107 2.8987200 .231203936751 36 S 108 .6534720 .817225776436 37 S 109 .1630642 1.000000000000 H 38 S 110 19.2384000 .032827991019 38 S 111 2.8987200 .231203936751 38 S 112 .6534720 .817225776436 39 S 113 .1630642 1.000000000000 H 40 S 114 19.2384000 .032827991019 40 S 115 2.8987200 .231203936751 40 S 116 .6534720 .817225776436 41 S 117 .1630642 1.000000000000 H 42 S 118 19.2384000 .032827991019 42 S 119 2.8987200 .231203936751 42 S 120 .6534720 .817225776436 43 S 121 .1630642 1.000000000000 H 44 S 122 19.2384000 .032827991019 44 S 123 2.8987200 .231203936751 44 S 124 .6534720 .817225776436 45 S 125 .1630642 1.000000000000 C 46 S 126 4233.0000000 .001219999687 46 S 127 634.9000000 .009341997607 46 S 128 146.1000000 .045451988358 46 S 129 42.5000000 .154656960385 46 S 130 14.1900000 .358865908077 46 S 131 5.1480000 .438631887645 46 S 132 1.9670000 .145917962623 47 S 133 5.1480000 -.168366956056 47 S 134 .4962000 1.060090723318 48 S 135 .1533000 1.000000000000 49 P 136 18.1600000 .018538999809 49 P 137 3.9860000 .115435998814 49 P 138 1.1430000 .386187996031 49 P 139 .3594000 .640113993421 50 P 140 .1146000 1.000000000000 H 51 S 141 19.2384000 .032827991019 51 S 142 2.8987200 .231203936751 51 S 143 .6534720 .817225776436 52 S 144 .1630642 1.000000000000 H 53 S 145 19.2384000 .032827991019 53 S 146 2.8987200 .231203936751 53 S 147 .6534720 .817225776436 54 S 148 .1630642 1.000000000000 H 55 S 149 19.2384000 .032827991019 55 S 150 2.8987200 .231203936751 55 S 151 .6534720 .817225776436 56 S 152 .1630642 1.000000000000 H 57 S 153 19.2384000 .032827991019 57 S 154 2.8987200 .231203936751 57 S 155 .6534720 .817225776436 58 S 156 .1630642 1.000000000000 H 59 S 157 19.2384000 .032827991019 59 S 158 2.8987200 .231203936751 59 S 159 .6534720 .817225776436 60 S 160 .1630642 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 60 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 339.4898536567 $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 = 200 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= 4.0 SECONDS, CPU UTILIZATION IS 2.75% --------------------------------- 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 -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .17 TOTAL CPU TIME = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 7.00% ------------- 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 = .3 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 8.75% ---------------------- 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 = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 11.50% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 339.4898536567 MAXIT = 200 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= 115860 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T, DIRTHR= .00E+00 NITDIR=10 SCHWARZ INEQUALITY OVERHEAD: 4240 INTEGRALS, T= .04 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -308.6869523789 -308.6869523789 .000004730 .000000000 7957568 329537 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869523803 -.0000000013 .000001794 .000000836 6208594 813488 3 2 0 -308.6869523806 -.0000000003 .000000840 .000000526 5608196 938565 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 44.8 SECONDS ( 14.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.0, LAST ITERATION= 11.6 TIME TO SOLVE SCF EQUATIONS= .0 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869523806 AFTER 3 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2506 -11.2411 -11.2406 -11.2368 -11.2352 A A A A A 1 C 1 S .015182 -.000138 -.000081 .000394 -.003227 2 C 1 S .000297 -.000036 -.000020 .000005 -.000070 3 C 1 S .000449 .000127 .000151 -.000201 .000245 4 C 1 X .000402 -.000015 -.000004 -.000014 -.000036 5 C 1 Y .000124 .000014 -.000021 -.000004 .000029 6 C 1 Z -.000009 -.000001 .000000 .000000 .000000 7 C 1 X .000155 .000175 .000251 .000034 .000024 8 C 1 Y .000129 .000031 -.000101 -.000086 .000199 9 C 1 Z -.000037 .000023 -.000015 .000023 .000004 10 C 2 S .997313 -.005924 -.004472 .005330 -.027722 11 C 2 S .004748 -.000067 -.000048 -.000049 .000091 12 C 2 S -.002060 .000286 .000203 .000339 .000525 13 C 2 X .000174 -.000019 -.000022 -.000011 .000279 14 C 2 Y .000010 -.000017 .000014 -.000002 -.000451 15 C 2 Z .000005 .000000 .000000 .000000 -.000006 16 C 2 X -.000102 .000474 .000172 -.000252 .000717 17 C 2 Y -.000002 -.000376 .000935 -.000030 -.000567 18 C 2 Z .000002 -.000020 .000004 -.000004 -.000016 19 C 3 S .037301 .100182 -.020429 -.053882 .967007 20 C 3 S .000502 .000795 -.000221 -.000334 .004680 21 C 3 S .000334 .000229 .000528 -.000025 -.002061 22 C 3 X -.000358 .000482 -.000086 -.000102 .000019 23 C 3 Y .000347 .000100 -.000024 -.000045 .000150 24 C 3 Z .000006 -.000005 .000001 .000001 .000003 25 C 3 X -.000226 .000458 -.000293 .000325 -.000061 26 C 3 Y .000278 .000097 -.000338 .000003 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1.8964 A A 1 C 1 S -.076198 .063455 2 C 1 S -1.547356 .808119 3 C 1 S 7.066249 -4.157696 4 C 1 X .038673 -.146100 5 C 1 Y .029152 -.085356 6 C 1 Z .005058 -.004046 7 C 1 X .808195 -.263684 8 C 1 Y 1.442549 -.947427 9 C 1 Z -.221904 .159246 10 C 2 S .020526 -.051579 11 C 2 S .181803 -1.443653 12 C 2 S -.473648 8.950908 13 C 2 X .100387 -.028053 14 C 2 Y .025747 -.008510 15 C 2 Z -.004525 .004839 16 C 2 X 5.532416 .658339 17 C 2 Y -.630968 1.522514 18 C 2 Z -.036352 -.034115 19 C 3 S .031215 .016626 20 C 3 S .933844 .288110 21 C 3 S -4.972612 -2.995054 22 C 3 X -.124160 .126577 23 C 3 Y .024416 .020034 24 C 3 Z -.001855 .001711 25 C 3 X -.475109 -.882217 26 C 3 Y -3.236539 -2.905795 27 C 3 Z -.004233 -.014791 28 C 4 S -.023231 -.024860 29 C 4 S -.501725 -.579758 30 C 4 S 3.665329 3.697470 31 C 4 X -.018747 .029208 32 C 4 Y -.092532 .016887 33 C 4 Z -.000574 -.000547 34 C 4 X -1.813553 -2.107517 35 C 4 Y 2.528384 2.290113 36 C 4 Z .035622 .044023 37 C 5 S .017555 .030215 38 C 5 S .424050 .753319 39 C 5 S -2.590329 -5.243955 40 C 5 X -.076660 -.000274 41 C 5 Y -.027114 .002078 42 C 5 Z .001741 -.000327 43 C 5 X 3.021590 2.743471 44 C 5 Y 1.253339 .158912 45 C 5 Z -.044184 -.026315 46 C 6 S -.029128 -.021361 47 C 6 S -.707596 -.440029 48 C 6 S 5.008393 2.687843 49 C 6 X -.023587 .004335 50 C 6 Y .017526 .046533 51 C 6 Z -.002672 .002407 52 C 6 X -2.044185 .324548 53 C 6 Y -1.335169 -4.567964 54 C 6 Z .050005 -.046850 55 C 7 S .015165 .028336 56 C 7 S .512215 .608421 57 C 7 S -3.431240 -3.981064 58 C 7 X -.045642 .063167 59 C 7 Y .015161 -.058177 60 C 7 Z .009490 -.007512 61 C 7 X -3.871090 -.576554 62 C 7 Y -.101699 4.774886 63 C 7 Z -.003308 .067776 64 H 8 S .134764 .712542 65 H 8 S -.784129 -2.680734 66 H 9 S -.465289 -.458154 67 H 9 S .949604 2.400179 68 H 10 S .442379 .499177 69 H 10 S -1.889794 -1.353381 70 H 11 S -.474937 -.438343 71 H 11 S 1.741383 1.645322 72 H 12 S .483069 .434017 73 H 12 S -1.691350 -1.716735 74 C 13 S .047951 -.045344 75 C 13 S .455738 -.625394 76 C 13 S -2.531531 2.764266 77 C 13 X -.031963 .037918 78 C 13 Y .222723 -.145965 79 C 13 Z -.020978 .017524 80 C 13 X -1.092607 .925451 81 C 13 Y .267558 -.280838 82 C 13 Z .001352 -.030943 83 H 14 S .307254 -.276313 84 H 14 S .072452 -.235129 85 H 15 S .376872 -.328841 86 H 15 S -.357313 .186829 87 H 16 S .329593 -.312578 88 H 16 S -.029918 -.087438 89 H 17 S -.576827 .460448 90 H 17 S .242159 -.005713 91 H 18 S -.568111 .440680 92 H 18 S .104411 .085609 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 45.00 TOTAL CPU TIME = 45.5 ( .8 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 73.32% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1088.2697923715 TWO ELECTRON ENERGY = 440.0929863342 NUCLEAR REPULSION ENERGY = 339.4898536567 ------------------ TOTAL ENERGY = -308.6869523806 ELECTRON-ELECTRON POTENTIAL ENERGY = 440.0929863342 NUCLEUS-ELECTRON POTENTIAL ENERGY = -1397.4751892058 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 339.4898536567 ------------------ TOTAL POTENTIAL ENERGY = -617.8923492149 TOTAL KINETIC ENERGY = 309.2053968343 VIRIAL RATIO (V/T) = 1.9983233008 --------------------------------------- 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 .000605 .000002 .000001 .000000 .000018 2 1.993143 .000144 .000139 .000051 .001870 3 .003026 .020424 .000819 .005840 1.873905 4 .000023 1.894750 .047611 .033684 .022557 5 -.000011 .049002 .038132 1.906361 .001832 6 .000028 .035490 1.890878 .047501 .001075 7 .003185 .000217 .022462 .006629 .098807 8 .000005 -.000001 .000006 -.000001 -.000004 9 .000000 .000001 -.000054 .000001 .000000 10 .000000 .000013 .000007 -.000066 .000000 11 .000000 -.000046 -.000003 .000001 .000004 12 .000003 .000004 .000002 -.000001 -.000063 13 -.000010 .000000 .000000 .000000 .000000 14 .000000 .000000 .000000 .000000 .000000 15 .000000 .000000 .000000 .000000 .000000 16 .000000 .000000 .000000 .000000 .000000 17 .000002 .000000 .000000 .000000 .000000 18 .000000 .000000 .000000 .000000 .000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000079 1.998302 .000854 .066174 .619487 2 .004458 .000648 .000013 .337718 .244561 3 .095875 .000056 .000000 .348438 -.011617 4 .001356 .000001 .000000 .283402 .144709 5 .004669 .000000 .000000 .275280 .315209 6 .025044 .000000 .000000 .287099 .139643 7 1.868588 .000026 .000009 .363618 .041602 8 -.000066 .000001 .000002 .011678 -.000475 9 .000003 .000000 .000000 .004756 .006037 10 .000001 .000000 .000000 .000746 .014311 11 .000000 .000000 .000000 .004583 .006908 12 -.000003 .000001 .000000 .011513 .000226 13 -.000003 .000817 1.998903 .010063 .350543 14 .000000 .000000 .000083 -.000264 .019109 15 .000000 -.000002 .000054 -.000732 .020178 16 .000000 .000000 .000082 -.000241 .019293 17 .000000 .000075 .000000 -.002028 .034084 18 .000000 .000074 .000000 -.001803 .036194 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .002581 .185986 .423397 .017681 .218606 2 .001720 .254054 .121043 .184661 .181190 3 .497152 .132191 .106082 .372226 .194883 4 .432169 .124116 .072385 .282956 .278637 5 .030012 .343364 .169252 .214191 .174827 6 .501158 .038055 .089678 .346116 .205643 7 .420855 .177272 .136103 .295938 .251529 8 .026179 .008757 .019620 .031815 .035501 9 .027302 .002847 .000655 .079440 .028687 10 .000120 .022137 .023168 .007317 .039771 11 .022347 .007299 .006080 .036991 .079126 12 .027832 .004827 .001495 .077336 .006088 13 .008012 .534695 .480396 .038812 .116720 14 .000909 .041639 .075835 .003340 .024856 15 .000207 .051354 .071737 .007363 .015570 16 .000916 .041648 .078270 .002754 .023991 17 .000209 .014820 .061624 .000327 .063387 18 .000321 .014937 .063177 .000736 .060986 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 .098648 .176975 .123808 .589646 .165095 2 .076495 .159567 .192927 .101166 .210285 3 .240987 .171853 .299786 .051632 .017404 4 .158291 .185293 .305940 .031548 .253851 5 .356097 .168218 .183615 .023998 .231430 6 .190122 .272977 .239496 .031339 .014690 7 .239808 .230647 .169388 .035825 .238756 8 .113267 .096457 .048120 .002522 .103017 9 .063404 .145885 .069939 .006738 .003806 10 .193681 .058878 .003861 .000039 .101307 11 .049346 .087913 .108063 .006893 .115475 12 .118203 .092116 .051736 .004136 .006888 13 .046083 .068743 .112791 .445775 .302355 14 .007510 .001030 .028776 .128506 .036941 15 .002748 .026498 .014456 .003950 .130223 16 .008297 .003431 .004605 .148779 .046376 17 .019469 .015888 .028588 .204455 .009372 18 .017543 .037629 .014105 .183053 .012731 21 22 23 24 25 2.000000 2.000000 2.000000 2.000000 2.000000 1 .077190 .164885 .184327 .356956 .247388 2 .067314 .057479 .191690 .064999 .071540 3 .368730 .029001 .151227 .120229 .147179 4 .188297 .023223 .116151 .152357 .245220 5 .103441 .234724 .101042 .148685 .285330 6 .342364 .166637 .092235 .078841 .259269 7 .145912 .207960 .101717 .028038 .183277 8 .067677 .078481 .001806 .021919 .001408 9 .181794 .002567 .008180 .048453 .000949 10 .052638 .174194 .006286 .017722 .000044 11 .091591 .007785 .002857 .036061 .001965 12 .189109 .004933 .012998 .083512 .001239 13 .063962 .502827 .479415 .448006 .138782 14 .009230 .010729 .316334 .006149 .092749 15 .023705 .318355 .004216 .021016 .000593 16 .014587 .011549 .088094 .219031 .065982 17 .003743 .001060 .124400 .012877 .152068 18 .008717 .003609 .017024 .135147 .105017 26 27 28 29 2.000000 2.000000 2.000000 2.000000 1 .211128 .375235 .000258 .023584 2 .218935 .351611 .009079 .598373 3 .190687 .154149 .444035 .252917 4 .128599 .154176 .552969 .078698 5 .139745 .079315 .006419 .632661 6 .132330 .144188 .422959 .204887 7 .199732 .145843 .562402 .139638 8 .116755 .019972 .000001 -.000001 9 .089222 .044934 .000000 .000000 10 .002063 .088452 .000000 .000000 11 .112389 .029570 .000000 .000000 12 .084144 .037274 .000000 .000001 13 .234894 .161674 .000806 .000344 14 .011003 .018262 .000251 .002424 15 .000237 .118767 .000017 .000099 16 .050050 .008773 .000177 .001871 17 .011664 .037979 .000265 .036124 18 .066422 .029826 .000360 .028380 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99947 1.98869 2 C 1 S .68650 .56966 3 C 1 S .71015 .38439 4 C 1 X .84064 .79026 5 C 1 Y .88496 .80808 6 C 1 Z .92300 .81580 7 C 1 X .02486 .25452 8 C 1 Y .12014 .28654 9 C 1 Z .13919 .30617 10 C 2 S 1.99953 1.98954 11 C 2 S .72914 .57819 12 C 2 S .45920 .33485 13 C 2 X .91154 .84644 14 C 2 Y .92639 .86633 15 C 2 Z .69021 .62278 16 C 2 X -.10112 .23824 17 C 2 Y -.20831 .24606 18 C 2 Z .29031 .33486 19 C 3 S 1.99952 1.98994 20 C 3 S .72478 .58308 21 C 3 S .58805 .35614 22 C 3 X .92547 .86088 23 C 3 Y .93578 .83792 24 C 3 Z .72438 .66036 25 C 3 X -.02888 .23631 26 C 3 Y .11605 .25809 27 C 3 Z .29397 .36385 28 C 4 S 1.99952 1.99005 29 C 4 S .72996 .58351 30 C 4 S .56823 .35970 31 C 4 X .93544 .85635 32 C 4 Y .93644 .85416 33 C 4 Z .69860 .63142 34 C 4 X .01418 .24622 35 C 4 Y .01883 .24909 36 C 4 Z .29177 .35971 37 C 5 S 1.99951 1.99001 38 C 5 S .72710 .58189 39 C 5 S .57961 .36065 40 C 5 X .94423 .84345 41 C 5 Y .91874 .86197 42 C 5 Z .71684 .65032 43 C 5 X .09007 .25631 44 C 5 Y -.06199 .23860 45 C 5 Z .30273 .36794 46 C 6 S 1.99952 1.99005 47 C 6 S .72919 .58331 48 C 6 S .57425 .35952 49 C 6 X .92578 .86359 50 C 6 Y .94566 .84598 51 C 6 Z .69897 .63216 52 C 6 X -.04159 .23999 53 C 6 Y .07622 .25577 54 C 6 Z .29173 .36007 55 C 7 S 1.99952 1.98991 56 C 7 S .72340 .58161 57 C 7 S .60279 .35548 58 C 7 X .93330 .85184 59 C 7 Y .93198 .85095 60 C 7 Z .72184 .65739 61 C 7 X .03766 .24602 62 C 7 Y .06346 .24690 63 C 7 Z .30185 .37234 64 H 8 S .53365 .52071 65 H 8 S .27077 .33797 66 H 9 S .53223 .52027 67 H 9 S .28331 .34168 68 H 10 S .53159 .51914 69 H 10 S .27510 .34242 70 H 11 S .53216 .51996 71 H 11 S .28104 .34154 72 H 12 S .53227 .51972 73 H 12 S .28328 .34212 74 C 13 S 1.99946 1.98911 75 C 13 S .69172 .58042 76 C 13 S .72904 .41294 77 C 13 X .88933 .80427 78 C 13 Y .88386 .80818 79 C 13 Z .91388 .81121 80 C 13 X .15129 .30164 81 C 13 Y .12210 .29834 82 C 13 Z .16472 .32208 83 H 14 S .52910 .52257 84 H 14 S .30630 .35922 85 H 15 S .52960 .52222 86 H 15 S .30101 .35727 87 H 16 S .52992 .52353 88 H 16 S .30839 .36005 89 H 17 S .52991 .52730 90 H 17 S .30054 .34684 91 H 18 S .53091 .52824 92 H 18 S .30328 .34686 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.2847697 2 .2211384 4.9682130 3 -.0618199 .4554087 5.1986499 4 .0022284 -.0386158 .5074860 5.0517342 5 -.0004085 -.0702799 -.0452437 .4895963 5.1038961 6 .0078501 -.0443556 -.0472565 -.0502876 .5019826 7 -.0653583 .5057614 -.0604715 -.0457170 -.0413693 8 -.0086941 -.0549325 .0069432 -.0007593 .0068037 9 -.0002465 .0065915 -.0009264 .0069797 -.0495192 10 .0000220 -.0005653 .0065114 -.0487007 .3622169 11 -.0001359 .0065820 -.0493513 .3666628 -.0487555 12 -.0012527 -.0632217 .3714956 -.0475192 .0075274 13 .2792046 -.0714650 .0006611 -.0006892 .0002332 14 -.0499273 -.0035006 .0001388 -.0000077 -.0000178 15 -.0410227 .0077401 -.0003123 .0000056 -.0000004 16 -.0483584 -.0045397 .0000117 -.0000091 -.0000085 17 .4047643 -.0610032 -.0017788 .0001943 .0000936 18 .4061468 -.0620813 -.0010297 .0003876 .0000944 6 7 8 9 10 6 5.0703441 7 .4889749 5.1860213 8 -.0501536 .3734515 .5335606 9 .3668206 -.0488549 -.0047090 .5438369 10 -.0490657 .0062738 -.0000992 -.0043623 .5389026 11 .0069099 -.0009826 .0000023 -.0001038 -.0043396 12 -.0008760 .0065276 -.0001179 .0000018 -.0001027 13 -.0005834 .0127892 .0031621 .0000314 -.0000011 14 -.0000272 -.0011165 -.0000809 .0000001 .0000000 15 .0000103 .0003987 .0001364 .0000001 .0000000 16 .0000610 -.0002903 -.0005239 .0000018 .0000000 17 -.0002821 -.0008329 .0002733 .0000015 .0000000 18 -.0003252 .0005765 .0001564 .0000019 .0000000 11 12 13 14 15 11 .5412501 12 -.0045381 .5454302 13 .0000049 .0003507 5.2686345 14 .0000000 .0000039 .3870538 .5651461 15 .0000000 .0000001 .3807724 -.0310972 .5509358 16 .0000000 .0000006 .3859567 -.0326818 -.0315696 17 -.0000009 .0008571 -.0500511 .0048660 -.0026034 18 -.0000036 .0009824 -.0506597 -.0033485 -.0027837 16 17 18 16 .5691026 17 -.0036908 .5787511 18 .0048521 -.0391054 .5803248 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.328900 -.328900 6.204109 -.204109 2 C 5.696875 .303125 6.057286 -.057286 3 C 6.279116 -.279116 6.146566 -.146566 4 C 6.192969 -.192969 6.130212 -.130212 5 C 6.216841 -.216841 6.151121 -.151121 6 C 6.199741 -.199741 6.130444 -.130444 7 C 6.315782 -.315782 6.152445 -.152445 8 H .804419 .195581 .858672 .141328 9 H .815545 .184455 .861949 .138051 10 H .806690 .193310 .861567 .138433 11 H .813201 .186799 .861491 .138509 12 H .815549 .184451 .861835 .138165 13 C 6.545405 -.545405 6.328194 -.328194 14 H .835403 .164597 .881787 .118213 15 H .830610 .169390 .879495 .120505 16 H .838315 .161685 .883584 .116416 17 H .830453 .169547 .874140 .125860 18 H .834186 .165814 .875104 .124896 ------------------------------- 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 1.524 .827 1 13 1.536 .906 1 17 1.085 .959 1 18 1.085 .963 2 3 1.403 1.291 2 5 2.821 .066 2 7 1.397 1.363 2 13 2.598 -.062 3 4 1.391 1.409 3 6 2.775 .100 3 12 1.073 .952 4 5 1.397 1.338 4 7 2.783 .096 4 11 1.072 .947 5 6 1.392 1.377 5 10 1.072 .943 6 7 1.398 1.361 6 9 1.072 .949 7 8 1.070 .947 13 14 1.083 .955 13 15 1.083 .956 13 16 1.083 .955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.557 3.557 .000 2 C 3.289 3.289 .000 3 C 3.687 3.687 .000 4 C 3.697 3.697 .000 5 C 3.661 3.661 .000 6 C 3.691 3.691 .000 7 C 3.730 3.730 .000 8 H .904 .904 .000 9 H .907 .907 .000 10 H .901 .901 .000 11 H .906 .906 .000 12 H .908 .908 .000 13 C 3.714 3.714 .000 14 H .920 .920 .000 15 H .923 .923 .000 16 H .921 .921 .000 17 H .911 .911 .000 18 H .914 .914 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489136 -.156528 .015818 .513814 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .14 TOTAL CPU TIME = 45.6 ( .8 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 73.55% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 46.7 ( .8 MIN) TOTAL WALL CLOCK TIME= 62.0 SECONDS, CPU UTILIZATION IS 75.32% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 349312/ 219922 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 1105111 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.65 TOTAL CPU TIME = 72.4 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 96.0 SECONDS, CPU UTILIZATION IS 75.36% THE VIB 0 GRADIENT RMS = 1.63055417E-05 THE VIB 0 GEOMETRY GRADIENT IS ATOM E'X E'Y E'Z 1 C -.000012353 -.000007007 -.000008436 2 C -.000008194 .000021191 -.000012068 3 C -.000017362 -.000016287 .000013558 4 C -.000002153 .000006994 .000005051 5 C .000010527 -.000009501 -.000013249 6 C -.000032034 -.000007047 -.000000388 7 C .000022853 .000005529 -.000002316 8 H .000000698 .000014153 .000011657 9 H .000005890 .000014765 .000001989 10 H .000006948 -.000002985 .000015317 11 H .000007439 -.000006194 -.000006771 12 H .000005020 -.000000270 -.000021627 13 C .000015947 .000011220 -.000002865 14 H -.000035345 .000010387 .000006973 15 H -.000005762 -.000024592 -.000002676 16 H .000025651 .000037766 -.000003668 17 H -.000025276 -.000001586 .000017611 18 H .000037506 -.000046535 .000001909 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -308.6869523806 -1.235336449E-05-7.006627345E-06-8.436218012E-06-8.194140539E-06 2.119059726E-05 -1.206826812E-05-1.736151523E-05-1.628691284E-05 1.355804220E-05-2.153035735E-06 6.993530217E-06 5.051275899E-06 1.052703283E-05-9.500913278E-06-1.324868466E-05 -3.203408604E-05-7.046827105E-06-3.883259918E-07 2.285273220E-05 5.528737045E-06 -2.316132841E-06 6.981228041E-07 1.415265430E-05 1.165699741E-05 5.890017196E-06 1.476458611E-05 1.988907697E-06 6.947625783E-06-2.985337629E-06 1.531660691E-05 7.439346877E-06-6.193714248E-06-6.770824450E-06 5.019898541E-06-2.697087196E-07 -2.162744035E-05 1.594729422E-05 1.122010299E-05-2.865303766E-06-3.534516554E-05 1.038724955E-05 6.972835272E-06-5.761824686E-06-2.459194776E-05-2.675752994E-06 2.565119263E-05 3.776563848E-05-3.667790756E-06-2.527570894E-05-1.586493210E-06 1.761058210E-05 3.750557399E-05-4.653461242E-05 1.909494522E-06 -4.891356796E-01-1.565284569E-01 1.581800738E-02 1 ATOM 1 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.638947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 72.5 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 96.0 SECONDS, CPU UTILIZATION IS 75.55% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 72.6 ( 1.2 MIN) TOTAL WALL CLOCK TIME= 96.0 SECONDS, CPU UTILIZATION IS 75.59% -------------------------- 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 -308.6869122787 -308.6869122787 .002562577 .000000000 7958461 329362 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869240930 -.0000118144 .000471855 .000118169 7454617 523966 3 2 0 -308.6869249739 -.0000008809 .000321599 .000043085 7169329 602887 4 3 0 -308.6869250862 -.0000001123 .000051290 .000017445 7056906 633631 5 4 0 -308.6869250945 -.0000000082 .000017602 .000004890 6732123 710769 6 5 0 -308.6869250954 -.0000000010 .000006127 .000001377 6344182 793638 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 98.3 SECONDS ( 16.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.8, LAST ITERATION= 13.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869250954 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 98.46 TOTAL CPU TIME = 171.0 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 236.0 SECONDS, CPU UTILIZATION IS 72.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 172.1 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 238.0 SECONDS, CPU UTILIZATION IS 72.33% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 26.12 TOTAL CPU TIME = 198.3 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 278.0 SECONDS, CPU UTILIZATION IS 71.32% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.485693 -.156173 .015785 .510428 $VIB IVIB= 1 IATOM= 1 ICOORD= 1 E= -308.6869250954 5.482828003E-03 8.756286866E-05-2.515862161E-05-2.275862330E-03-3.204302012E-04 1.928592689E-05-3.359325941E-04-1.036884489E-04 2.301098386E-05 3.646882490E-05 5.165810236E-05 4.709234164E-06 1.224593974E-05-3.665853978E-05-1.366484245E-05 -3.465693913E-05 1.053801502E-05-6.186584014E-08-2.789160400E-05-7.084322810E-06 -7.752715093E-07 8.768326031E-07 2.832425475E-05 1.132740392E-05 7.775955336E-06 1.726682614E-05 2.333954434E-06 7.576804509E-06-3.770137533E-06 1.545561241E-05 2.739811866E-06-8.458285589E-06-6.859213229E-06 1.605760458E-05-1.854306675E-05 -2.133889107E-05-1.447061362E-03 6.050658631E-04-6.956108952E-05-2.915484282E-06 -3.321175811E-05 3.038128241E-05-2.213564150E-04 3.012728928E-04-3.245346623E-05 5.304488060E-05 8.797876379E-07-1.936591075E-05-6.710116982E-04-2.350841802E-04 4.304853443E-04-6.029262340E-04-3.356396675E-04-3.477505701E-04 -4.856932155E-01-1.561733111E-01 1.578481981E-02 1 ATOM 1 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.272878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 198.4 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 278.0 SECONDS, CPU UTILIZATION IS 71.38% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 198.5 ( 3.3 MIN) TOTAL WALL CLOCK TIME= 278.0 SECONDS, CPU UTILIZATION IS 71.40% -------------------------- 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 -308.6869086052 -308.6869086052 .003110394 .000000000 7957890 329452 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869207295 -.0000121244 .000614654 .000129522 7428744 531968 3 2 0 -308.6869216719 -.0000009423 .000363722 .000047922 7168529 603968 4 3 0 -308.6869217895 -.0000001177 .000086607 .000009375 6982962 647670 5 4 0 -308.6869217948 -.0000000053 .000023523 .000004079 6607413 737261 6 5 0 -308.6869217954 -.0000000006 .000004770 .000001899 6315483 800323 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 96.5 SECONDS ( 16.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.8, LAST ITERATION= 13.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869217954 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 96.67 TOTAL CPU TIME = 295.2 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 394.0 SECONDS, CPU UTILIZATION IS 74.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 296.3 ( 4.9 MIN) TOTAL WALL CLOCK TIME= 398.0 SECONDS, CPU UTILIZATION IS 74.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.96 TOTAL CPU TIME = 322.2 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 430.0 SECONDS, CPU UTILIZATION IS 74.93% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489677 -.153095 .015978 .513300 $VIB IVIB= 1 IATOM= 1 ICOORD= 2 E= -308.6869217954 3.028455945E-05 6.128013275E-03 6.702224970E-05-3.388060176E-04-1.186009159E-03 -6.837598541E-06 2.442277178E-04 1.066009721E-04 4.328979184E-06 6.152168827E-05 -3.436839811E-05-3.581941656E-07 3.710959384E-06-3.116482565E-05-1.347636119E-05 -3.891428845E-05-5.194309552E-05 1.122545414E-06-3.158767679E-04-1.209565802E-05 7.123597784E-06 3.152551292E-06 1.729297779E-05 1.128941403E-05-6.853631262E-06 1.278335245E-05 2.128438260E-06 8.058873981E-06-1.906792107E-06 1.580008518E-05 2.381307271E-05-3.558604395E-06-6.476812028E-06 1.441367197E-05 1.081208159E-05 -1.770107769E-05 6.176348780E-04-1.741936584E-03 6.938841335E-05 1.175490015E-04 -1.334407649E-04-8.536451190E-06-1.329329301E-04 7.720746369E-05-1.456102213E-05 2.123663825E-04-1.418975038E-04 5.153597975E-05-2.606077676E-04-1.243656990E-03 1.175205803E-03-2.427419582E-04-1.770731744E-03-1.336997989E-03 -4.896767022E-01-1.530946395E-01 1.597770084E-02 1 ATOM 1 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .099649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 322.4 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 430.0 SECONDS, CPU UTILIZATION IS 74.98% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 322.5 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 430.0 SECONDS, CPU UTILIZATION IS 74.99% -------------------------- 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 -308.6869054633 -308.6869054633 .003373981 .000000000 7958485 329541 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869184867 -.0000130234 .000545771 .000180689 7359485 558612 3 2 0 -308.6869197000 -.0000012133 .000360108 .000067066 7070885 639396 4 3 0 -308.6869198976 -.0000001976 .000047009 .000006912 7016071 658077 5 4 0 -308.6869198995 -.0000000019 .000012116 .000002755 6498796 772281 6 5 0 -308.6869198994 .0000000000 .000007547 .000000961 6274198 820657 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 95.2 SECONDS ( 15.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.1, LAST ITERATION= 13.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869198994 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 95.40 TOTAL CPU TIME = 417.9 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 558.0 SECONDS, CPU UTILIZATION IS 74.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 419.0 ( 7.0 MIN) TOTAL WALL CLOCK TIME= 562.0 SECONDS, CPU UTILIZATION IS 74.55% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.77 TOTAL CPU TIME = 444.7 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 598.0 SECONDS, CPU UTILIZATION IS 74.37% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488626 -.156182 .022309 .513465 $VIB IVIB= 1 IATOM= 1 ICOORD= 3 E= -308.6869198994 -4.535211435E-05 2.519443558E-05 6.509533838E-03 1.170375994E-05 3.244863111E-05 -9.256716773E-04-7.694648572E-06-1.645774466E-05 5.931326521E-05-1.017763713E-05 3.402541924E-06 6.974927467E-05 1.131973295E-05-2.879171618E-06-2.178946616E-05 -2.770799323E-05-1.313701395E-05 9.113570023E-05 1.732032010E-05 4.355630804E-06 6.222630712E-05 1.095982318E-07 1.462402342E-05-3.544558467E-05 5.402153826E-06 1.440170001E-05 7.919668369E-07 6.483178288E-06-3.093845239E-06 5.472220638E-06 7.014186179E-06-6.385032334E-06-7.888550670E-06 5.390319477E-06-2.582243177E-06 -4.808930145E-05-4.529290373E-05 8.523409745E-05-9.960841226E-04-2.750517528E-04 2.721856174E-04 7.003618487E-06-3.938344614E-07-2.532559071E-05-1.933449219E-06 2.391795721E-04-1.963905292E-04 4.141445404E-05 4.089194284E-04 1.178623899E-03 -2.653072172E-03-3.011713693E-04-1.364219405E-03-2.156666321E-03 -4.886262298E-01-1.561822936E-01 2.230876873E-02 1 ATOM 2 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.858839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 444.9 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 598.0 SECONDS, CPU UTILIZATION IS 74.40% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 445.0 ( 7.4 MIN) TOTAL WALL CLOCK TIME= 598.0 SECONDS, CPU UTILIZATION IS 74.41% -------------------------- 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 -308.6869004594 -308.6869004594 .003166265 .000000000 7957629 329515 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869146509 -.0000141915 .000582415 .000193982 7489354 514261 3 2 0 -308.6869157733 -.0000011224 .000244937 .000070562 7255878 582651 4 3 0 -308.6869159659 -.0000001926 .000053421 .000022445 7080315 627808 5 4 0 -308.6869159810 -.0000000151 .000040874 .000012213 6798321 696556 6 5 0 -308.6869159864 -.0000000054 .000014396 .000004187 6667108 730595 7 6 0 -308.6869159874 -.0000000010 .000007597 .000000735 6363747 798235 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 113.9 SECONDS ( 16.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.9, LAST ITERATION= 13.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869159874 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 114.10 TOTAL CPU TIME = 559.1 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 768.0 SECONDS, CPU UTILIZATION IS 72.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 560.2 ( 9.3 MIN) TOTAL WALL CLOCK TIME= 768.0 SECONDS, CPU UTILIZATION IS 72.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 26.15 TOTAL CPU TIME = 586.3 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 808.0 SECONDS, CPU UTILIZATION IS 72.57% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.482003 -.154113 .015467 .506277 $VIB IVIB= 1 IATOM= 2 ICOORD= 1 E= -308.6869159874 -2.206462236E-03-3.291991909E-04 8.304909522E-06 7.278867977E-03 1.155312063E-04 -9.534622671E-05-2.472437087E-03 1.396257070E-03 4.241751759E-05-5.479510547E-04 1.143298082E-04 1.533788437E-05-3.250202757E-05 2.678686391E-04-1.165593795E-05 9.177607198E-05-5.080234953E-04-2.365250756E-06-1.806751153E-03-1.021084348E-03 5.397348427E-06 1.168651774E-04 2.770044351E-04 1.115659908E-05-5.973281004E-05 7.519645911E-06 3.443246488E-06 1.501561670E-05 3.025684919E-06 1.477453422E-05 -4.698310545E-05-3.480896280E-05-5.428441707E-06 1.093920526E-04-1.346425342E-04 -2.554775440E-05-2.196069557E-04-6.462845505E-05 6.789137917E-06-2.261408959E-05 -1.969247567E-06 1.183534340E-05-7.085614065E-06 6.298073089E-07-4.608557602E-06 3.635082493E-05 2.636814545E-05-6.521889445E-06-1.479166460E-04-3.846871579E-05 -1.129484989E-05-7.822494679E-05-7.570948970E-05 4.331238756E-05 -4.820027597E-01-1.541132595E-01 1.546711287E-02 1 ATOM 2 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.520238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .20 TOTAL CPU TIME = 586.5 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 810.0 SECONDS, CPU UTILIZATION IS 72.41% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 586.6 ( 9.8 MIN) TOTAL WALL CLOCK TIME= 810.0 SECONDS, CPU UTILIZATION IS 72.42% -------------------------- 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 -308.6868927918 -308.6868927918 .003309089 .000000000 7957602 329526 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869106986 -.0000179068 .000569040 .000344080 7490339 515573 3 2 0 -308.6869130021 -.0000023035 .000549789 .000222394 7261364 580844 4 3 0 -308.6869137949 -.0000007928 .000173732 .000053521 7204512 598975 5 4 0 -308.6869139127 -.0000001177 .000108138 .000020743 6981764 655082 6 5 0 -308.6869139352 -.0000000226 .000019265 .000007767 6893939 676637 7 6 0 -308.6869139367 -.0000000015 .000004510 .000001462 6472350 768648 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 116.4 SECONDS ( 16.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.3, LAST ITERATION= 14.3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869139367 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 116.56 TOTAL CPU TIME = 703.1 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 984.0 SECONDS, CPU UTILIZATION IS 71.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 704.3 ( 11.7 MIN) TOTAL WALL CLOCK TIME= 986.0 SECONDS, CPU UTILIZATION IS 71.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 26.24 TOTAL CPU TIME = 730.5 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1024.0 SECONDS, CPU UTILIZATION IS 71.34% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.485820 -.158693 .015851 .511328 $VIB IVIB= 1 IATOM= 2 ICOORD= 2 E= -308.6869139367 -3.446593563E-04-1.215997826E-03-3.315367642E-07 1.620928377E-04 7.678830233E-03 -4.676761171E-08 4.382566030E-04-2.577458504E-03-7.847783856E-06 7.978845881E-04 8.551904423E-04-7.113274188E-07 2.646984910E-04-1.079841414E-03-2.101291233E-05 -1.197816725E-03 1.978514117E-04 1.572797103E-05-1.234626960E-04-3.478275247E-03 -6.799664051E-06-1.106369581E-04-1.638985893E-04 1.089511818E-05-6.615984848E-06 3.407174493E-05 1.317783214E-06 1.295089920E-05-1.846308966E-05 1.498007327E-05 -1.885204811E-05 3.282295337E-06-6.490832577E-06 2.597695435E-04-1.865460248E-04 -2.643991387E-05 3.136655551E-04 1.448055181E-04-1.293034749E-05-4.058939833E-05 2.146453476E-05 9.329922851E-06 4.899127754E-05-8.112041187E-05 2.506268366E-06 2.113078788E-05 4.531116115E-05-8.866393120E-06-2.397955404E-04-5.558965330E-05 2.929584244E-06-2.370118805E-04-1.236165807E-04 3.379075796E-05 -4.858202627E-01-1.586929735E-01 1.585141429E-02 1 ATOM 2 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .045678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 730.7 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1024.0 SECONDS, CPU UTILIZATION IS 71.36% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 730.7 ( 12.2 MIN) TOTAL WALL CLOCK TIME= 1024.0 SECONDS, CPU UTILIZATION IS 71.36% -------------------------- 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 -308.6869301119 -308.6869301119 .001645136 .000000000 7958624 329544 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869403873 -.0000102754 .000467029 .000131230 7438649 547788 3 2 0 -308.6869413305 -.0000009432 .000250462 .000047794 7151242 629834 4 3 0 -308.6869414525 -.0000001220 .000018448 .000009556 6987681 673454 5 4 0 -308.6869414546 -.0000000020 .000015240 .000003724 6439791 790654 6 5 0 -308.6869414552 -.0000000007 .000002931 .000001545 6322400 816530 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 95.9 SECONDS ( 16.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.1, LAST ITERATION= 13.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869414552 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 96.05 TOTAL CPU TIME = 826.8 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1144.0 SECONDS, CPU UTILIZATION IS 72.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 827.9 ( 13.8 MIN) TOTAL WALL CLOCK TIME= 1148.0 SECONDS, CPU UTILIZATION IS 72.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.95 TOTAL CPU TIME = 853.8 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1178.0 SECONDS, CPU UTILIZATION IS 72.48% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489762 -.156559 .013153 .514345 $VIB IVIB= 1 IATOM= 2 ICOORD= 3 E= -308.6869414552 1.821499526E-05-2.650474186E-06-9.215185586E-04-9.421471659E-05 3.311747966E-05 2.196863742E-03 7.385060348E-06-4.503468732E-05-8.893393304E-04 1.046617139E-05 7.272328181E-06 1.029055158E-04 1.054233567E-05-2.029147277E-05-1.008407545E-04 -4.119603059E-05 3.152484772E-06 9.014875101E-05 3.820861785E-05 1.265213930E-05 -8.643406624E-04-2.548508326E-07 1.005402160E-05 6.762261926E-05 8.170190185E-06 1.472000649E-05 8.821563767E-05 7.080479265E-06-2.988919312E-06 6.859630355E-06 9.694537750E-06-6.071298635E-06 8.638596295E-05 5.647484186E-06-1.082410157E-07 3.601562212E-05-1.269946295E-05 5.376051441E-07 4.043133527E-06-4.132536353E-05 5.549820109E-06 7.710156896E-06-1.107256862E-05-1.850656848E-05 5.170154573E-06 3.095779822E-05 3.997126507E-05-3.603703688E-06 2.981033238E-04 1.055258011E-04 4.784397323E-05-2.437080045E-04-1.369012872E-04 3.985811071E-05 -4.897619836E-01-1.565590234E-01 1.315262140E-02 1 ATOM 3 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .977955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 854.0 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1178.0 SECONDS, CPU UTILIZATION IS 72.50% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 854.1 ( 14.2 MIN) TOTAL WALL CLOCK TIME= 1178.0 SECONDS, CPU UTILIZATION IS 72.50% -------------------------- 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 -308.6868942026 -308.6868942026 .002435265 .000000000 7957200 329580 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869106858 -.0000164832 .000546999 .000285157 7478543 517864 3 2 0 -308.6869127645 -.0000020788 .000554356 .000207794 7248532 584458 4 3 0 -308.6869134923 -.0000007278 .000149917 .000050937 7170222 609674 5 4 0 -308.6869135969 -.0000001046 .000085171 .000016394 6960255 660596 6 5 0 -308.6869136174 -.0000000205 .000019483 .000006338 6858207 685239 7 6 0 -308.6869136183 -.0000000008 .000005820 .000001235 6416138 782188 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 114.4 SECONDS ( 16.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.9, LAST ITERATION= 13.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869136183 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 114.64 TOTAL CPU TIME = 968.7 ( 16.1 MIN) TOTAL WALL CLOCK TIME= 1320.0 SECONDS, CPU UTILIZATION IS 73.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 969.8 ( 16.2 MIN) TOTAL WALL CLOCK TIME= 1320.0 SECONDS, CPU UTILIZATION IS 73.47% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.58 TOTAL CPU TIME = 995.4 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1348.0 SECONDS, CPU UTILIZATION IS 73.84% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.494752 -.155933 .015803 .518984 $VIB IVIB= 1 IATOM= 3 ICOORD= 1 E= -308.6869136183 -3.268698973E-04 2.535030743E-04 1.005172588E-06-2.429365943E-03 4.785896064E-04 9.505983851E-06 7.787405415E-03 4.602265614E-04-6.590001000E-05-3.812436716E-03 -5.045328466E-05 4.408669764E-05 7.776284992E-05-1.144701085E-03-1.879198195E-05 -1.028386108E-03 3.040315931E-04 1.302254561E-05 8.838777369E-04 6.532198192E-04 -5.276157634E-06 3.024225380E-06-1.405779972E-05 1.268179298E-05-6.551191660E-06 2.086480218E-05 1.816098787E-06 2.129143050E-05-1.837913014E-05 1.622593305E-05 -1.531372752E-04-1.157461297E-04-4.136966550E-06-9.723581151E-04-8.556312360E-04 -2.162686148E-05-2.625847471E-05-2.760076938E-05 0.000000000E+00-3.719583374E-05 1.412382528E-05 1.382614480E-06-2.053582244E-05-8.212310866E-06-4.867884588E-06 2.339411291E-05 4.213463359E-05 4.642856168E-07-2.592181612E-05 2.510265739E-05 1.363155046E-05 4.226141911E-05-1.701482536E-05 6.781561286E-06 -4.947519615E-01-1.559331964E-01 1.580323479E-02 1 ATOM 3 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.432603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 995.6 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1348.0 SECONDS, CPU UTILIZATION IS 73.86% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 995.7 ( 16.6 MIN) TOTAL WALL CLOCK TIME= 1348.0 SECONDS, CPU UTILIZATION IS 73.86% -------------------------- 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 -308.6868958412 -308.6868958412 .003301604 .000000000 7957955 329436 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869099097 -.0000140685 .000452735 .000126218 7469379 519712 3 2 0 -308.6869111309 -.0000012213 .000301238 .000105494 7216644 592186 4 3 0 -308.6869113535 -.0000002226 .000094866 .000039469 7127493 616737 5 4 0 -308.6869113777 -.0000000242 .000044881 .000014888 6837665 686436 6 5 0 -308.6869113841 -.0000000064 .000019112 .000007825 6681681 727923 7 6 0 -308.6869113855 -.0000000014 .000013466 .000001582 6386160 792937 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 111.7 SECONDS ( 16.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869113855 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 111.87 TOTAL CPU TIME = 1107.5 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1470.0 SECONDS, CPU UTILIZATION IS 75.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1108.6 ( 18.5 MIN) TOTAL WALL CLOCK TIME= 1472.0 SECONDS, CPU UTILIZATION IS 75.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 1134.2 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1500.0 SECONDS, CPU UTILIZATION IS 75.61% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.486601 -.152760 .015775 .510260 $VIB IVIB= 1 IATOM= 3 ICOORD= 2 E= -308.6869113855 -9.890492435E-05 1.153681906E-04-8.574256041E-06 1.406595851E-03-2.578563943E-03 -3.839512242E-05 3.712303912E-04 8.204135839E-03 5.024373514E-05-9.165974749E-04 -1.708322969E-03 1.251549636E-05-4.668709908E-04 2.057259973E-04-6.347695596E-06 2.697417601E-04-1.265444602E-04-4.582714124E-06 4.072268921E-05-5.971620558E-04 -6.957375921E-06-3.206609448E-05-3.991436476E-05 1.133465809E-05 1.322127685E-05 2.293484158E-05 1.975729924E-06-7.326443400E-06-6.524931351E-05 1.468644537E-05 3.016899191E-04 8.878002806E-05-1.081498692E-05-8.317519238E-04-3.503863438E-03 -3.301800636E-05-2.260472858E-05-3.866649739E-06-1.808053526E-06-3.253295069E-05 7.447619488E-06 5.482617829E-06-1.413067773E-05-1.866527205E-05-3.323696363E-06 2.791038132E-05 3.552254781E-05-1.458760892E-06-3.445852248E-05 3.266360787E-06 2.339887897E-05 2.613245881E-05-4.102895756E-05-4.356893487E-06 -4.866009783E-01-1.527601657E-01 1.577465771E-02 1 ATOM 3 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .011039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 1134.3 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1500.0 SECONDS, CPU UTILIZATION IS 75.62% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1134.4 ( 18.9 MIN) TOTAL WALL CLOCK TIME= 1500.0 SECONDS, CPU UTILIZATION IS 75.63% -------------------------- 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 -308.6869329443 -308.6869329443 .001507350 .000000000 7957844 329536 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869423257 -.0000093814 .000397870 .000129425 7398037 560360 3 2 0 -308.6869431932 -.0000008674 .000230680 .000040292 7081110 651835 4 3 0 -308.6869433092 -.0000001160 .000020940 .000008061 6918432 696486 5 4 0 -308.6869433114 -.0000000022 .000016858 .000003014 6399538 801401 6 5 0 -308.6869433118 -.0000000005 .000003598 .000001260 6284889 824676 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.5 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869433118 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.60 TOTAL CPU TIME = 1229.0 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1628.0 SECONDS, CPU UTILIZATION IS 75.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1230.1 ( 20.5 MIN) TOTAL WALL CLOCK TIME= 1632.0 SECONDS, CPU UTILIZATION IS 75.38% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 26.10 TOTAL CPU TIME = 1256.2 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1672.0 SECONDS, CPU UTILIZATION IS 75.13% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489096 -.156444 .011402 .513634 $VIB IVIB= 1 IATOM= 3 ICOORD= 3 E= -308.6869433118 -3.120589651E-06-1.587236398E-05 3.740024055E-05 1.681229741E-05 1.760959888E-06 -9.145502259E-04-9.457659237E-05 2.273368709E-05 1.800077908E-03 3.824014023E-05 6.234446135E-06-8.284687184E-04 8.141626035E-06 1.984875366E-06 9.869097908E-05 -2.067277197E-05-1.053793498E-05-8.126861169E-05 1.680571611E-05-3.932477206E-06 1.066080446E-04 1.275256164E-06 1.430206613E-05 9.831142537E-05 5.720648016E-06 1.482635287E-05-7.893761182E-06 7.430390430E-06-3.720216466E-06 1.000266051E-04 1.170024761E-05-4.182633232E-06 5.278130594E-05 2.766627899E-06-1.570055052E-05 -5.216143687E-04 1.357792911E-05 1.479040209E-05 8.967242177E-06-3.199416504E-05 7.127325813E-06 7.388557881E-06-5.705725721E-06-2.465885117E-05 0.000000000E+00 2.280177277E-05 3.998304967E-05-3.983161900E-06-3.441737184E-05-8.602194803E-06 3.202786990E-05 4.521456034E-05-3.653594098E-05 1.549711889E-05 -4.890961898E-01-1.564439102E-01 1.140199402E-02 1 ATOM 4 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.544317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 1256.4 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1672.0 SECONDS, CPU UTILIZATION IS 75.14% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1256.4 ( 20.9 MIN) TOTAL WALL CLOCK TIME= 1672.0 SECONDS, CPU UTILIZATION IS 75.15% -------------------------- 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 -308.6868947815 -308.6868947815 .002784885 .000000000 7956655 329683 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869101266 -.0000153450 .000536267 .000212155 7457339 524256 3 2 0 -308.6869118293 -.0000017027 .000472172 .000146642 7205344 595955 4 3 0 -308.6869123246 -.0000004954 .000107636 .000041603 7139836 616916 5 4 0 -308.6869123888 -.0000000642 .000087347 .000017776 6891909 676613 6 5 0 -308.6869124068 -.0000000180 .000030524 .000004131 6825091 695766 7 6 0 -308.6869124074 -.0000000006 .000008575 .000001211 6437547 775763 8 7 0 -308.6869124075 -.0000000001 .000002046 .000000320 5965363 869386 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 126.2 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.1, LAST ITERATION= 12.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869124075 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 126.41 TOTAL CPU TIME = 1382.9 ( 23.0 MIN) TOTAL WALL CLOCK TIME= 1834.0 SECONDS, CPU UTILIZATION IS 75.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 1384.0 ( 23.1 MIN) TOTAL WALL CLOCK TIME= 1834.0 SECONDS, CPU UTILIZATION IS 75.46% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.95 TOTAL CPU TIME = 1409.9 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1866.0 SECONDS, CPU UTILIZATION IS 75.56% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488105 -.158329 .015717 .513383 $VIB IVIB= 1 IATOM= 4 ICOORD= 1 E= -308.6869124075 2.661328005E-05 5.765508739E-05-1.701910095E-05-5.490950494E-04 8.204595368E-04 2.448541122E-06-3.699776914E-03-9.158851109E-04 4.872029050E-05 7.978771773E-03 -5.434586324E-04-7.938637519E-05-1.782101801E-03-2.004383332E-04-1.352460018E-06 8.403463990E-04 1.689621134E-05-1.077431953E-05-5.785450513E-04-5.143459754E-04 -5.813207238E-08-2.874128629E-06 1.419148033E-06 1.144965021E-05-2.436230866E-05 5.527620952E-05 3.814812037E-06-3.558763076E-05-3.618149870E-04 1.474348208E-05 -2.156635670E-03 1.596501399E-03 2.464074155E-05-3.960893659E-05 4.337823776E-05 -1.958090086E-05 8.446444747E-06-9.741415559E-07 3.254505138E-07-3.197777742E-05 8.345305457E-06 8.970297490E-06-9.059573427E-06-2.324966473E-05-2.393071468E-06 2.880389810E-05 3.597434866E-05-4.789772702E-06-1.753490743E-05-1.618933061E-05 2.480571827E-05 4.417795092E-05-5.954930641E-05-4.564850918E-06 -4.881053419E-01-1.583286073E-01 1.571675526E-02 1 ATOM 4 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.860696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 1410.1 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1866.0 SECONDS, CPU UTILIZATION IS 75.57% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1410.2 ( 23.5 MIN) TOTAL WALL CLOCK TIME= 1866.0 SECONDS, CPU UTILIZATION IS 75.57% -------------------------- 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 -308.6868946601 -308.6868946601 .003097476 .000000000 7957857 329485 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869097022 -.0000150421 .000501663 .000199209 7445617 529270 3 2 0 -308.6869113159 -.0000016137 .000453795 .000122566 7195470 599332 4 3 0 -308.6869117604 -.0000004445 .000101738 .000044261 7126695 621717 5 4 0 -308.6869118173 -.0000000568 .000084085 .000018262 6917103 670926 6 5 0 -308.6869118344 -.0000000171 .000038772 .000003489 6817927 697091 7 6 0 -308.6869118355 -.0000000011 .000011651 .000000880 6380795 787742 8 7 0 -308.6869118353 .0000000002 .000001391 .000000264 5981791 866649 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 125.1 SECONDS ( 15.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 20.2, LAST ITERATION= 12.3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869118353 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 125.24 TOTAL CPU TIME = 1535.4 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 2010.0 SECONDS, CPU UTILIZATION IS 76.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1536.5 ( 25.6 MIN) TOTAL WALL CLOCK TIME= 2010.0 SECONDS, CPU UTILIZATION IS 76.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 1562.0 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2038.0 SECONDS, CPU UTILIZATION IS 76.64% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.492158 -.153787 .015941 .515872 $VIB IVIB= 1 IATOM= 4 ICOORD= 2 E= -308.6869118353 3.273545620E-05-4.652233338E-05-1.240886447E-05 9.721587348E-05 8.716034596E-04 -1.105587393E-05-6.162896515E-05-1.736723642E-03 1.144465122E-05-4.653969662E-04 8.115469069E-03 4.707678510E-05-1.049822621E-03-3.588839117E-03-1.354478291E-05 6.533242122E-04-6.159334025E-04-1.298855252E-05-5.278901420E-04-5.064737174E-04 8.823413902E-07-1.075072645E-05 1.203523931E-05 1.178996036E-05 4.988401900E-05 -4.951368112E-06 1.068871877E-06 5.222098335E-05-1.594845768E-05 1.411806440E-05 1.554925861E-03-2.427729265E-03-3.933292633E-05-3.574694340E-04-2.488653251E-05 -1.707249502E-05 3.185961372E-05 1.602848023E-05-1.656231881E-06-3.396376700E-05 9.289795540E-06 7.410501387E-06-2.778433626E-06-2.860208683E-05-1.796114352E-06 2.635103588E-05 3.727603288E-05-3.552611974E-06-2.563985093E-05-1.110683387E-05 1.939576442E-05 3.682384743E-05-5.398531752E-05 2.215133581E-07 -4.921576720E-01-1.537869250E-01 1.594059707E-02 1 ATOM 4 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.018629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 1562.2 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2038.0 SECONDS, CPU UTILIZATION IS 76.65% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 1562.3 ( 26.0 MIN) TOTAL WALL CLOCK TIME= 2038.0 SECONDS, CPU UTILIZATION IS 76.66% -------------------------- 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 -308.6869332006 -308.6869332006 .001193964 .000000000 7957312 329534 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869423854 -.0000091848 .000390773 .000102872 7350739 575655 3 2 0 -308.6869432345 -.0000008491 .000231127 .000038924 7053500 663082 4 3 0 -308.6869433462 -.0000001117 .000019710 .000008066 6899179 706235 5 4 0 -308.6869433479 -.0000000017 .000014613 .000003123 6319223 826877 6 5 0 -308.6869433485 -.0000000006 .000002982 .000000774 6184967 853735 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 92.0 SECONDS ( 15.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869433485 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 92.21 TOTAL CPU TIME = 1654.5 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 2140.0 SECONDS, CPU UTILIZATION IS 77.31% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1655.6 ( 27.6 MIN) TOTAL WALL CLOCK TIME= 2140.0 SECONDS, CPU UTILIZATION IS 77.36% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 1681.1 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 2168.0 SECONDS, CPU UTILIZATION IS 77.54% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489213 -.156451 .011898 .513759 $VIB IVIB= 1 IATOM= 4 ICOORD= 3 E= -308.6869433485 -1.265804508E-05-1.227107443E-05 5.620478498E-05 1.563512435E-06 1.642566830E-05 8.583355061E-05 1.700613909E-05-1.050173793E-05-8.196930014E-04-8.807669119E-05 5.187509231E-05 1.801213827E-03 1.856649425E-05-1.685241626E-05-8.582214121E-04 -3.779398265E-05-1.230748612E-05 1.061696346E-04 2.635072734E-05 1.014284914E-05 -8.418685898E-05 5.334379061E-07 1.411265495E-05 2.718236031E-06 7.648468805E-06 1.354788802E-05 9.295950121E-05 8.138453728E-06 1.184004419E-06 6.697387729E-05 4.238225556E-05-4.344669807E-05-5.118190619E-04 4.442187303E-06-1.318494228E-06 3.677096209E-05 1.819522078E-05 1.258185289E-05 8.173535435E-07-3.522180066E-05 1.029835008E-05 6.823109847E-06-5.212804230E-06-2.525425718E-05-3.425608235E-06 2.543595830E-05 3.801917200E-05-3.872096656E-06-3.580742258E-05-9.102101320E-06 2.094925086E-05 4.450788630E-05-3.713326477E-05 3.783951837E-06 -4.892132420E-01-1.564507303E-01 1.189823720E-02 1 ATOM 5 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.340836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 1681.3 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 2168.0 SECONDS, CPU UTILIZATION IS 77.55% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 1681.3 ( 28.0 MIN) TOTAL WALL CLOCK TIME= 2168.0 SECONDS, CPU UTILIZATION IS 77.55% -------------------------- 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 -308.6868940619 -308.6868940619 .003717426 .000000000 7956543 329723 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869077775 -.0000137156 .000442780 .000144484 7431400 531023 3 2 0 -308.6869089333 -.0000011558 .000278520 .000052561 7157542 608186 4 3 0 -308.6869091235 -.0000001902 .000097213 .000022388 7062609 633808 5 4 0 -308.6869091419 -.0000000184 .000041851 .000010620 6808337 695077 6 5 0 -308.6869091462 -.0000000044 .000019495 .000006563 6558991 753699 7 6 0 -308.6869091472 -.0000000009 .000012627 .000001339 6320199 811649 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 110.4 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869091472 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 110.57 TOTAL CPU TIME = 1791.9 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 2292.0 SECONDS, CPU UTILIZATION IS 78.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 1793.0 ( 29.9 MIN) TOTAL WALL CLOCK TIME= 2292.0 SECONDS, CPU UTILIZATION IS 78.23% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 1818.5 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 2320.0 SECONDS, CPU UTILIZATION IS 78.38% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487210 -.155035 .015741 .511525 $VIB IVIB= 1 IATOM= 5 ICOORD= 1 E= -308.6869091472 -9.746180253E-06-1.415816580E-05-6.988357368E-06-4.927827254E-05 2.746000981E-04 -1.278735645E-05 5.075472458E-05-4.905468636E-04 1.224185134E-05-1.798806180E-03 -1.029570666E-03 1.226282899E-05 8.653500918E-03 2.233067699E-04-1.000858874E-04 -2.686147261E-03 1.514635614E-03 2.964344687E-05-5.004579348E-04 1.266808053E-04 5.276807497E-06-5.555679873E-05-1.164568658E-05 1.338798545E-05 1.204462013E-04 -1.193999072E-04 7.960042958E-07-3.793026986E-03-7.086804347E-04 5.506113328E-05 1.211298029E-04 2.629632819E-04-5.947534541E-06-5.917150402E-05-9.898723823E-06 -1.962503374E-05 1.741615700E-05 7.224157061E-06-1.946740227E-06-3.397575138E-05 1.079652059E-05 6.992085554E-06-6.870498967E-06-2.549331808E-05-2.541682060E-06 2.672238825E-05 3.798911688E-05-3.899249213E-06-3.027778644E-05-2.346501069E-06 1.823083554E-05 3.334495963E-05-4.645609575E-05-7.113764631E-08 -4.872102422E-01-1.550347361E-01 1.574054281E-02 1 ATOM 5 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .656967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 1818.7 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 2320.0 SECONDS, CPU UTILIZATION IS 78.39% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1818.7 ( 30.3 MIN) TOTAL WALL CLOCK TIME= 2320.0 SECONDS, CPU UTILIZATION IS 78.39% -------------------------- 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 -308.6868953453 -308.6868953453 .002285084 .000000000 7957357 329553 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869118817 -.0000165364 .000557332 .000345564 7450015 528794 3 2 0 -308.6869140362 -.0000021545 .000569320 .000222386 7216670 593345 4 3 0 -308.6869147876 -.0000007514 .000158296 .000052975 7124674 622905 5 4 0 -308.6869148947 -.0000001071 .000103991 .000021638 6960431 661178 6 5 0 -308.6869149150 -.0000000203 .000016508 .000008326 6837939 692982 7 6 0 -308.6869149166 -.0000000017 .000004426 .000001433 6394810 787959 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 112.3 SECONDS ( 16.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.5 TIME TO SOLVE SCF EQUATIONS= .2 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869149166 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 112.58 TOTAL CPU TIME = 1931.3 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 2446.0 SECONDS, CPU UTILIZATION IS 78.96% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 1932.4 ( 32.2 MIN) TOTAL WALL CLOCK TIME= 2446.0 SECONDS, CPU UTILIZATION IS 79.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 1957.9 ( 32.6 MIN) TOTAL WALL CLOCK TIME= 2474.0 SECONDS, CPU UTILIZATION IS 79.14% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.486985 -.160034 .015791 .512850 $VIB IVIB= 1 IATOM= 5 ICOORD= 2 E= -308.6869149166 -4.114034677E-05-3.090942415E-05-2.241568547E-06 2.682538861E-04-1.047634872E-03 -2.330418074E-05-1.150243927E-03 1.993315566E-04 2.554802076E-05-1.728120758E-04 -3.459125255E-03-7.011059356E-06 1.517360260E-04 7.488910278E-03 1.300458313E-05 6.914926905E-04-2.819606379E-03-1.708504549E-05 8.110083016E-04 8.087681332E-04 -6.555837519E-06-2.395394552E-05 2.309115794E-05 1.146744435E-05 2.736959559E-04 -1.578377454E-04-2.709085463E-06-6.773110690E-04-8.690128103E-04 2.214910350E-05 -1.221818021E-04-1.706784547E-04-5.751093464E-06-3.439343020E-06 1.606442301E-05 -2.243960297E-05 1.444653867E-05 1.518308500E-05-4.623927932E-06-3.870440626E-05 1.346046795E-05 5.729955898E-06-4.296286566E-06-2.374005446E-05-3.244070655E-06 2.269712476E-05 4.001149033E-05-3.775635662E-06-3.212023693E-05 9.891772453E-06 1.148542098E-05 3.287291158E-05-3.616736784E-05 9.356579355E-06 -4.869849091E-01-1.600343913E-01 1.579141750E-02 1 ATOM 5 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.015644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 1958.1 ( 32.6 MIN) TOTAL WALL CLOCK TIME= 2474.0 SECONDS, CPU UTILIZATION IS 79.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 1958.2 ( 32.6 MIN) TOTAL WALL CLOCK TIME= 2474.0 SECONDS, CPU UTILIZATION IS 79.15% -------------------------- 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 -308.6869335123 -308.6869335123 .001643497 .000000000 7957470 329528 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869427477 -.0000092354 .000371548 .000150834 7324463 585704 3 2 0 -308.6869436058 -.0000008581 .000224050 .000040151 6999964 678458 4 3 0 -308.6869437209 -.0000001151 .000020798 .000008815 6832778 720031 5 4 0 -308.6869437231 -.0000000021 .000015231 .000003587 6259894 836925 6 5 0 -308.6869437239 -.0000000008 .000003611 .000001131 6158677 852891 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 91.3 SECONDS ( 15.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869437239 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 91.51 TOTAL CPU TIME = 2049.7 ( 34.2 MIN) TOTAL WALL CLOCK TIME= 2574.0 SECONDS, CPU UTILIZATION IS 79.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 2050.8 ( 34.2 MIN) TOTAL WALL CLOCK TIME= 2576.0 SECONDS, CPU UTILIZATION IS 79.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 2076.3 ( 34.6 MIN) TOTAL WALL CLOCK TIME= 2604.0 SECONDS, CPU UTILIZATION IS 79.74% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489283 -.156523 .010638 .513819 $VIB IVIB= 1 IATOM= 5 ICOORD= 3 E= -308.6869437239 -1.276668991E-05-7.287883025E-06-1.703232344E-05-7.011479498E-06 1.342239594E-05 -9.962976143E-05-2.171044218E-05-8.884130425E-06 1.253985024E-04 8.112342711E-06 2.649373329E-06-8.399669009E-04-7.864582050E-05 1.505832340E-05 1.744557926E-03 -6.994951585E-06-3.225800540E-05-8.455368323E-04 3.407910189E-05 6.182039199E-06 1.072319742E-04 2.321011606E-06 1.456981471E-05 9.821658907E-05 6.254918931E-06 1.563147956E-05 6.262037071E-05 5.141081779E-05 5.517281236E-06-4.736748320E-04 5.750643247E-06-1.087471424E-05 5.162183791E-05 6.999336931E-06-6.906055623E-07 6.902787325E-05 1.562348788E-05 1.137088583E-05-1.269618295E-06-3.507344941E-05 1.061386062E-05 6.402114051E-06-5.767709100E-06-2.443982596E-05-2.911186897E-06 2.529961705E-05 3.736815642E-05-3.939679296E-06-2.351828658E-05-1.088480800E-06 1.704942634E-05 3.563754663E-05-4.685996265E-05 1.834520556E-06 -4.892828375E-01-1.565232377E-01 1.063753603E-02 1 ATOM 6 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.539568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 2076.5 ( 34.6 MIN) TOTAL WALL CLOCK TIME= 2604.0 SECONDS, CPU UTILIZATION IS 79.74% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 2076.5 ( 34.6 MIN) TOTAL WALL CLOCK TIME= 2604.0 SECONDS, CPU UTILIZATION IS 79.74% -------------------------- 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 -308.6868954415 -308.6868954415 .002374540 .000000000 7956762 329703 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869120663 -.0000166248 .000570724 .000321875 7471066 521045 3 2 0 -308.6869141748 -.0000021085 .000561534 .000220225 7223010 590888 4 3 0 -308.6869149015 -.0000007267 .000152034 .000057543 7167939 610301 5 4 0 -308.6869150052 -.0000001037 .000093628 .000020279 6956740 662328 6 5 0 -308.6869150263 -.0000000211 .000018329 .000006980 6857090 687429 7 6 0 -308.6869150279 -.0000000016 .000004623 .000001286 6453169 776185 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 112.9 SECONDS ( 16.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869150279 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 113.12 TOTAL CPU TIME = 2189.6 ( 36.5 MIN) TOTAL WALL CLOCK TIME= 2728.0 SECONDS, CPU UTILIZATION IS 80.27% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 2190.8 ( 36.5 MIN) TOTAL WALL CLOCK TIME= 2730.0 SECONDS, CPU UTILIZATION IS 80.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 2216.3 ( 36.9 MIN) TOTAL WALL CLOCK TIME= 2758.0 SECONDS, CPU UTILIZATION IS 80.36% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488546 -.155709 .015714 .513000 $VIB IVIB= 1 IATOM= 6 ICOORD= 1 E= -308.6869150279 -1.756107924E-05-1.417444989E-05-4.838696535E-06 1.163226100E-04-1.140867289E-03 -2.103117250E-05-1.012224614E-03 2.847896841E-04 2.331750690E-05 8.710476939E-04 6.893622642E-04-1.197405823E-06-2.676233359E-03 7.128999169E-04 1.386068236E-05 7.486081130E-03 1.416422674E-04-7.191921743E-05-3.493185198E-03 1.559648399E-05 3.377376362E-05-1.615508274E-04-9.685205404E-05 1.428294532E-05-9.641380019E-04 -8.595813805E-04 4.119917248E-06-1.546146823E-04 2.863142003E-04 1.920162238E-05 1.192838187E-05-3.548676920E-05-5.598672392E-06-6.293852199E-06 6.919193755E-06 -2.203121707E-05 1.877270599E-05 1.361292948E-05-3.872495243E-06-3.836691820E-05 1.377554442E-05 7.393843941E-06-4.579274891E-06-2.286740709E-05-3.310976023E-06 2.336575531E-05 3.960665588E-05-5.613177763E-06-3.210649300E-05 6.085416427E-06 1.378189570E-05 3.333601782E-05-4.077520494E-05 9.680853439E-06 -4.885455203E-01-1.557093229E-01 1.571394865E-02 1 ATOM 6 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.573054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 2216.4 ( 36.9 MIN) TOTAL WALL CLOCK TIME= 2758.0 SECONDS, CPU UTILIZATION IS 80.36% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 2216.5 ( 36.9 MIN) TOTAL WALL CLOCK TIME= 2758.0 SECONDS, CPU UTILIZATION IS 80.37% -------------------------- 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 -308.6868945894 -308.6868945894 .003981041 .000000000 7957074 329660 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869083558 -.0000137665 .000438817 .000116903 7452587 525761 3 2 0 -308.6869095428 -.0000011870 .000289805 .000099591 7173085 603278 4 3 0 -308.6869097496 -.0000002068 .000104951 .000036541 7076184 628774 5 4 0 -308.6869097698 -.0000000202 .000048926 .000014915 6812950 692919 6 5 0 -308.6869097749 -.0000000051 .000018728 .000007355 6636007 738328 7 6 0 -308.6869097756 -.0000000007 .000014432 .000001432 6335324 806480 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 110.9 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869097756 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 111.11 TOTAL CPU TIME = 2327.6 ( 38.8 MIN) TOTAL WALL CLOCK TIME= 2880.0 SECONDS, CPU UTILIZATION IS 80.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 2328.7 ( 38.8 MIN) TOTAL WALL CLOCK TIME= 2880.0 SECONDS, CPU UTILIZATION IS 80.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 2354.2 ( 39.2 MIN) TOTAL WALL CLOCK TIME= 2908.0 SECONDS, CPU UTILIZATION IS 80.96% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487662 -.152251 .015835 .511122 $VIB IVIB= 1 IATOM= 6 ICOORD= 2 E= -308.6869097756 6.530675692E-06-5.164086359E-05-1.415035903E-05-5.054941520E-04 2.270282776E-04 -1.435078934E-06 2.925293481E-04-1.339870933E-04 1.025147482E-05 2.198549579E-05 -5.954135017E-04 1.026814174E-06 1.530180023E-03-2.779455473E-03-4.118829219E-05 2.074281239E-04 8.541616264E-03 2.491940132E-05-8.591742601E-04-1.690701801E-03 3.584019403E-06 2.975153771E-04 1.108762039E-04 8.365596945E-06-8.876895679E-04 -3.655827003E-03 5.441345158E-07-1.085055698E-04 1.009786912E-04 1.740271232E-05 -2.502037372E-05-6.068573548E-05-7.144596109E-06 1.099467103E-05 6.923054617E-06 -2.152705514E-05 2.952366115E-05 1.068012911E-05-3.263913941E-06-3.655781281E-05 1.090079753E-05 3.364924652E-06-4.886325741E-06-2.011268086E-05-2.443727020E-06 2.438976406E-05 4.006451921E-05 9.974061954E-07-2.599102627E-05-7.721497011E-06 1.878012798E-05 3.224194459E-05-5.352228624E-05 1.916410187E-06 -4.876620789E-01-1.522514032E-01 1.583499695E-02 1 ATOM 6 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .015839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 2354.4 ( 39.2 MIN) TOTAL WALL CLOCK TIME= 2908.0 SECONDS, CPU UTILIZATION IS 80.96% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 2354.4 ( 39.2 MIN) TOTAL WALL CLOCK TIME= 2908.0 SECONDS, CPU UTILIZATION IS 80.96% -------------------------- 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 -308.6869332569 -308.6869332569 .001548255 .000000000 7958739 329544 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869424301 -.0000091732 .000381433 .000124398 7345408 576102 3 2 0 -308.6869432779 -.0000008478 .000229744 .000038285 7036978 665538 4 3 0 -308.6869433883 -.0000001105 .000018671 .000007708 6894099 704537 5 4 0 -308.6869433901 -.0000000018 .000014548 .000003019 6336620 817175 6 5 0 -308.6869433906 -.0000000005 .000003703 .000001175 6231866 837909 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 92.4 SECONDS ( 15.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869433906 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 92.51 TOTAL CPU TIME = 2446.9 ( 40.8 MIN) TOTAL WALL CLOCK TIME= 3012.0 SECONDS, CPU UTILIZATION IS 81.24% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 2448.1 ( 40.8 MIN) TOTAL WALL CLOCK TIME= 3014.0 SECONDS, CPU UTILIZATION IS 81.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.55 TOTAL CPU TIME = 2473.6 ( 41.2 MIN) TOTAL WALL CLOCK TIME= 3042.0 SECONDS, CPU UTILIZATION IS 81.32% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489239 -.156558 .011915 .513816 $VIB IVIB= 1 IATOM= 6 ICOORD= 3 E= -308.6869433906 -1.203605781E-05-4.992752646E-06 8.315091315E-05-1.089434987E-05 3.716407074E-05 7.859677450E-05-3.045675282E-06-2.115717390E-05-6.729868146E-05-1.228715501E-05 -4.062750287E-06 1.116901574E-04 4.346876093E-05-2.878427483E-05-8.586835005E-04 -1.034694192E-04 1.543623202E-05 1.798081063E-03 4.965745868E-05 1.206332843E-06 -8.437584789E-04 4.770793544E-06 1.558744840E-05 6.679317873E-05 9.733009655E-06 1.895482861E-05-5.006685257E-04 8.635735094E-06-6.621151659E-06 6.908263196E-05 8.198768855E-06-6.545647924E-06 7.972519669E-05 4.822840349E-06-4.135181687E-07 -3.071528590E-05 1.638925294E-05 1.081661664E-05-3.879081760E-06-3.429883218E-05 1.030260222E-05 7.524375012E-06-5.872214515E-06-2.485608694E-05-1.583038229E-06 2.505662202E-05 3.806458018E-05-3.362571723E-06-4.280475515E-05-9.899703558E-06 1.600441656E-05 5.397521265E-05-4.019965039E-05-6.995427838E-07 -4.892385849E-01-1.565582728E-01 1.191471131E-02 1 ATOM 7 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.037130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 2473.8 ( 41.2 MIN) TOTAL WALL CLOCK TIME= 3042.0 SECONDS, CPU UTILIZATION IS 81.32% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 2473.8 ( 41.2 MIN) TOTAL WALL CLOCK TIME= 3042.0 SECONDS, CPU UTILIZATION IS 81.32% -------------------------- 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 -308.6868944601 -308.6868944601 .003586908 .000000000 7957410 329585 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869097343 -.0000152742 .000511380 .000199828 7462646 520528 3 2 0 -308.6869114163 -.0000016820 .000478642 .000158442 7225160 589197 4 3 0 -308.6869119144 -.0000004981 .000113919 .000042444 7139432 615923 5 4 0 -308.6869119793 -.0000000649 .000081547 .000016875 6933733 664605 6 5 0 -308.6869119969 -.0000000176 .000039807 .000004525 6827131 692409 7 6 0 -308.6869119986 -.0000000016 .000012221 .000001052 6455785 769840 8 7 0 -308.6869119991 -.0000000005 .000002053 .000000422 6071780 845417 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 125.5 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869119991 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 125.66 TOTAL CPU TIME = 2599.5 ( 43.3 MIN) TOTAL WALL CLOCK TIME= 3180.0 SECONDS, CPU UTILIZATION IS 81.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 2600.6 ( 43.3 MIN) TOTAL WALL CLOCK TIME= 3180.0 SECONDS, CPU UTILIZATION IS 81.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.54 TOTAL CPU TIME = 2626.2 ( 43.8 MIN) TOTAL WALL CLOCK TIME= 3208.0 SECONDS, CPU UTILIZATION IS 81.86% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.492656 -.159303 .015855 .518014 $VIB IVIB= 1 IATOM= 7 ICOORD= 1 E= -308.6869119991 -5.996852311E-05-3.410441796E-04-1.464672629E-05-1.842128657E-03-1.016068401E-04 3.773416547E-06 8.446537059E-04 7.112384476E-07 7.185043209E-06-6.059356242E-04 -5.436519219E-04 8.636168556E-06-5.187277081E-04 7.824944014E-04-1.385032329E-06 -3.671125920E-03-9.046733075E-04 3.095487475E-05 8.073307770E-03-4.955033584E-04 -8.358674195E-05-2.102155744E-03 1.565958251E-03 3.473697730E-05-3.653589755E-05 5.983973474E-05 3.815688312E-06-3.995486407E-06 3.598878300E-05 1.698808245E-05 3.178090228E-06-1.834555490E-05-7.192641422E-06-2.511460780E-05 4.083692492E-05 -1.955179922E-05 1.790813677E-05-5.087596136E-06-5.003191519E-07-3.777233764E-05 9.281609866E-06 3.469860297E-06-1.987787958E-06-2.830075234E-05-2.086920054E-06 2.078599808E-05 3.674613232E-05-3.928688452E-07-5.229641105E-05-2.387617821E-05 2.065701112E-05-2.089000269E-06-6.976738451E-05-8.740731961E-07 -4.926555889E-01-1.593026859E-01 1.585545515E-02 1 ATOM 7 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.988845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 2626.4 ( 43.8 MIN) TOTAL WALL CLOCK TIME= 3208.0 SECONDS, CPU UTILIZATION IS 81.87% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 2626.4 ( 43.8 MIN) TOTAL WALL CLOCK TIME= 3208.0 SECONDS, CPU UTILIZATION IS 81.87% -------------------------- 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 -308.6868948811 -308.6868948811 .002494373 .000000000 7957324 329623 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869101311 -.0000152500 .000525609 .000177966 7464758 520787 3 2 0 -308.6869117581 -.0000016270 .000452087 .000133022 7251479 582541 4 3 0 -308.6869122194 -.0000004613 .000099539 .000047197 7169166 606118 5 4 0 -308.6869122785 -.0000000591 .000089089 .000019954 6924520 667558 6 5 0 -308.6869122964 -.0000000179 .000039421 .000003815 6860715 685068 7 6 0 -308.6869122957 .0000000007 .000011653 .000000837 6449171 767108 8 7 0 -308.6869122956 .0000000001 .000001545 .000000330 6088094 842394 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 125.7 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869122956 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 125.90 TOTAL CPU TIME = 2752.3 ( 45.9 MIN) TOTAL WALL CLOCK TIME= 3346.0 SECONDS, CPU UTILIZATION IS 82.26% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 2753.4 ( 45.9 MIN) TOTAL WALL CLOCK TIME= 3350.0 SECONDS, CPU UTILIZATION IS 82.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.50 TOTAL CPU TIME = 2778.9 ( 46.3 MIN) TOTAL WALL CLOCK TIME= 3378.0 SECONDS, CPU UTILIZATION IS 82.26% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.494679 -.156821 .015883 .519185 $VIB IVIB= 1 IATOM= 7 ICOORD= 2 E= -308.6869122956 -2.241876005E-05-2.126281615E-05-9.362735381E-06-1.010274141E-03-3.348911870E-03 -7.989052845E-06 6.286127966E-04-6.119796937E-04 4.081815641E-06-5.214419237E-04 -5.021006877E-04 9.439221244E-06 1.320621154E-04 7.941236840E-04-1.170965649E-05 -3.469502723E-05-1.698700302E-03-4.774297581E-06-5.646142063E-04 7.999878595E-03 2.631456631E-05 1.615885558E-03-2.511292163E-03-1.354632773E-05-3.508953832E-04 -9.598127036E-06 6.551171695E-06 4.565826297E-05-3.894705437E-05 1.448516437E-05 -4.873305653E-06-7.100404726E-06-6.783029050E-06 4.993619605E-05-2.048534420E-05 -2.225386661E-05 1.533255801E-05 1.098001894E-05 8.986139252E-07-3.495547116E-05 1.310049738E-05 1.594986279E-05-6.357145437E-06-3.649786946E-05-2.483578745E-06 2.606514061E-05 3.710471137E-05-1.568831352E-05-1.267844652E-05-3.369013364E-06 1.634808006E-05 4.965117806E-05-4.494216064E-05 5.223620090E-07 -4.946794972E-01-1.568212201E-01 1.588271350E-02 1 ATOM 7 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .045924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 2779.1 ( 46.3 MIN) TOTAL WALL CLOCK TIME= 3378.0 SECONDS, CPU UTILIZATION IS 82.27% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 2779.1 ( 46.3 MIN) TOTAL WALL CLOCK TIME= 3378.0 SECONDS, CPU UTILIZATION IS 82.27% -------------------------- 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 -308.6869332137 -308.6869332137 .001410121 .000000000 7958664 329543 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869425360 -.0000093223 .000419915 .000105958 7400566 557419 3 2 0 -308.6869433962 -.0000008602 .000240375 .000038700 7082500 650367 4 3 0 -308.6869435109 -.0000001147 .000021064 .000007666 6915089 697176 5 4 0 -308.6869435133 -.0000000024 .000016095 .000002862 6392115 806548 6 5 0 -308.6869435139 -.0000000006 .000003016 .000001038 6262470 832065 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.0 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869435139 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.21 TOTAL CPU TIME = 2872.3 ( 47.9 MIN) TOTAL WALL CLOCK TIME= 3478.0 SECONDS, CPU UTILIZATION IS 82.59% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 2873.4 ( 47.9 MIN) TOTAL WALL CLOCK TIME= 3480.0 SECONDS, CPU UTILIZATION IS 82.57% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 2899.0 ( 48.3 MIN) TOTAL WALL CLOCK TIME= 3508.0 SECONDS, CPU UTILIZATION IS 82.64% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489017 -.156559 .011656 .513599 $VIB IVIB= 1 IATOM= 7 ICOORD= 3 E= -308.6869435139 -1.061659693E-05 2.415312479E-06 5.621086557E-05-2.037325330E-06 1.453291279E-05 -8.740873621E-04-2.074565158E-05-2.068404822E-05 1.223937497E-04 9.768639163E-07 9.924258481E-06-7.682845966E-05 1.696039793E-05-1.211985347E-05 9.631131838E-05 8.602634092E-06-5.885870660E-07-8.421722570E-04-5.524858019E-05 3.111153651E-05 1.775498326E-03 2.156014268E-05-7.834580762E-06-4.844814406E-04 5.487272266E-06 1.336040663E-05 6.036925544E-05 8.411648487E-06-4.138513129E-06 1.049767222E-04 7.330160976E-06-6.396418205E-06-1.552358280E-05 6.760116399E-06-1.974343717E-06 6.059033130E-05 1.563611019E-05 8.613171412E-06-1.146778809E-05-3.615954366E-05 6.518795902E-06 1.288511158E-05-5.569542449E-06-2.508908694E-05 1.308316308E-07 2.692599862E-05 4.282083910E-05 2.403563611E-07-2.372938520E-05-2.940927176E-06 1.499636487E-05 3.545527516E-05-4.753087282E-05-4.234253409E-08 -4.890167139E-01-1.565591880E-01 1.165644639E-02 1 ATOM 8 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.379024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 2899.2 ( 48.3 MIN) TOTAL WALL CLOCK TIME= 3508.0 SECONDS, CPU UTILIZATION IS 82.64% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 2899.2 ( 48.3 MIN) TOTAL WALL CLOCK TIME= 3508.0 SECONDS, CPU UTILIZATION IS 82.65% -------------------------- 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 -308.6869379632 -308.6869379632 .001743011 .000000000 7957598 329534 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869407789 -.0000028158 .000430333 .000068131 7282943 566925 3 2 0 -308.6869410044 -.0000002255 .000168270 .000034592 7060270 629860 4 3 0 -308.6869410548 -.0000000504 .000046161 .000004223 6859702 678145 5 4 0 -308.6869410578 -.0000000031 .000016137 .000003422 6567940 741608 6 5 0 -308.6869410587 -.0000000009 .000004909 .000001172 6226972 815632 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.0 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869410587 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.17 TOTAL CPU TIME = 2993.4 ( 49.9 MIN) TOTAL WALL CLOCK TIME= 3610.0 SECONDS, CPU UTILIZATION IS 82.92% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 2994.5 ( 49.9 MIN) TOTAL WALL CLOCK TIME= 3610.0 SECONDS, CPU UTILIZATION IS 82.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 3020.0 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3638.0 SECONDS, CPU UTILIZATION IS 83.01% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489131 -.153674 .015907 .512950 $VIB IVIB= 1 IATOM= 8 ICOORD= 1 E= -308.6869410587 -1.198128388E-05-4.647909144E-06-8.887777124E-06 1.080301178E-04-9.107709797E-05 -1.326622482E-05-1.510618001E-05-4.910005899E-05 1.443151495E-05-5.250673473E-06 -4.501704771E-06 4.885381391E-06-4.672463071E-05-3.462355900E-05-1.156905263E-05 -1.967105826E-04 2.908322094E-04 3.833494399E-06-2.101779206E-03 1.614090963E-03 2.300580981E-05 2.267693899E-03-1.691687427E-03-1.784019693E-05 1.821413258E-05 1.026599871E-05 1.245992349E-06-2.972277181E-06 8.565868646E-06 1.541765831E-05 7.161524734E-06-5.730850926E-06-6.910755754E-06 9.408423718E-06-5.579213518E-06 -2.167801504E-05-6.281237320E-06-3.069325189E-06-2.685854724E-06-4.459115748E-05 6.953585478E-06 7.261966549E-06-3.566986805E-06-2.753352879E-05-2.231844709E-06 9.536401951E-06 3.082799779E-05-4.081005289E-06-2.400158366E-05 1.797409945E-07 1.717987992E-05 3.892129480E-05-4.416568697E-05 1.889029409E-06 -4.891313310E-01-1.536736814E-01 1.590710582E-02 1 ATOM 8 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.501741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 3020.2 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3638.0 SECONDS, CPU UTILIZATION IS 83.02% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 3020.2 ( 50.3 MIN) TOTAL WALL CLOCK TIME= 3638.0 SECONDS, CPU UTILIZATION IS 83.02% -------------------------- 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 -308.6869356924 -308.6869356924 .001868736 .000000000 7957378 329595 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869389519 -.0000032595 .000488756 .000083149 7285758 564692 3 2 0 -308.6869392211 -.0000002692 .000155379 .000036858 7078708 625348 4 3 0 -308.6869392836 -.0000000625 .000064842 .000004917 6876403 671356 5 4 0 -308.6869392853 -.0000000017 .000021561 .000003509 6604120 733101 6 5 0 -308.6869392852 .0000000001 .000004754 .000001188 6256748 809485 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.4 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869392852 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.59 TOTAL CPU TIME = 3114.8 ( 51.9 MIN) TOTAL WALL CLOCK TIME= 3744.0 SECONDS, CPU UTILIZATION IS 83.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3115.9 ( 51.9 MIN) TOTAL WALL CLOCK TIME= 3746.0 SECONDS, CPU UTILIZATION IS 83.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 3141.4 ( 52.4 MIN) TOTAL WALL CLOCK TIME= 3774.0 SECONDS, CPU UTILIZATION IS 83.24% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.485803 -.157325 .015788 .510886 $VIB IVIB= 1 IATOM= 8 ICOORD= 2 E= -308.6869392852 1.767372426E-06-3.795726076E-06-7.856673165E-06 2.541706298E-04-1.531797699E-04 -1.603198784E-05-4.567652315E-05-7.024505866E-05 1.366398436E-05-1.494513295E-05 5.032542681E-06 5.235106155E-06-1.479358369E-05 6.422484104E-07-1.301508220E-05 -1.425019538E-04 8.826228420E-05 1.024597323E-06 1.572156699E-03-2.479100017E-03 -2.816435002E-05-1.656977280E-03 2.598093409E-03 3.929506849E-05 9.122130752E-06 2.851987685E-05 2.129228138E-06 3.976446914E-06-1.509440914E-07 1.536955857E-05 8.257303385E-06-6.596786978E-06-6.778161134E-06 1.691692519E-05-1.196816048E-05 -2.193198313E-05 1.875885059E-05 1.252068372E-05-4.092844597E-06-3.938353935E-05 1.208524958E-05 8.632866279E-07-2.878444356E-06-1.735783990E-05-2.441577264E-06 2.059332207E-05 4.270140177E-05 3.388686195E-06-2.594645159E-05-8.547118104E-07 1.603169409E-05 3.738322453E-05-4.460868049E-05 3.311449539E-06 -4.858025689E-01-1.573249960E-01 1.578789504E-02 1 ATOM 8 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .067372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 3141.6 ( 52.4 MIN) TOTAL WALL CLOCK TIME= 3774.0 SECONDS, CPU UTILIZATION IS 83.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 3141.7 ( 52.4 MIN) TOTAL WALL CLOCK TIME= 3774.0 SECONDS, CPU UTILIZATION IS 83.25% -------------------------- 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 -308.6869487223 -308.6869487223 .000908487 .000000000 7957724 329537 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869503701 -.0000016478 .000249738 .000054443 7162887 614879 3 2 0 -308.6869505619 -.0000001918 .000216856 .000025586 6864737 701108 4 3 0 -308.6869506011 -.0000000392 .000010603 .000004050 6759231 730164 5 4 0 -308.6869506015 -.0000000005 .000006215 .000001183 6169035 845622 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 77.5 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869506015 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 77.68 TOTAL CPU TIME = 3219.4 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3858.0 SECONDS, CPU UTILIZATION IS 83.45% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 3220.5 ( 53.7 MIN) TOTAL WALL CLOCK TIME= 3858.0 SECONDS, CPU UTILIZATION IS 83.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 3246.0 ( 54.1 MIN) TOTAL WALL CLOCK TIME= 3886.0 SECONDS, CPU UTILIZATION IS 83.53% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489035 -.156590 .019736 .513873 $VIB IVIB= 1 IATOM= 8 ICOORD= 3 E= -308.6869506015 -1.256058995E-05-7.288310105E-06-5.559586779E-05-9.142743931E-06 2.062985560E-05 4.375858844E-05-1.560629432E-05-1.660505951E-05 9.989811352E-05-2.583075541E-06 7.253691401E-06-3.878589427E-06 1.194663617E-05-9.633137833E-06 7.307985120E-05 -2.853207646E-05-1.053400791E-05 5.454973610E-05 5.174452329E-05-2.592462930E-05 -4.984591069E-04-3.412049946E-05 4.849395857E-05 3.441397014E-04 5.052869978E-06 1.509770925E-05-4.817832050E-05 6.860968989E-06-3.087537551E-06 1.568008243E-05 7.187144046E-06-6.082818817E-06-1.925502806E-05 5.041071172E-06-1.519320722E-07 -2.243368846E-05 1.576310269E-05 1.126578480E-05 4.594151384E-06-4.299747376E-05 9.436161513E-06 2.205306436E-06-5.249301117E-06-2.439256369E-05-7.182716010E-06 3.394298874E-05 3.827535849E-05-5.073585712E-06-1.731735657E-05 3.761913901E-06 1.862067787E-05 3.057010191E-05-5.051443483E-05 3.530694087E-06 -4.890354874E-01-1.565903817E-01 1.973609041E-02 1 ATOM 9 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.123815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 3246.2 ( 54.1 MIN) TOTAL WALL CLOCK TIME= 3886.0 SECONDS, CPU UTILIZATION IS 83.53% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 3246.2 ( 54.1 MIN) TOTAL WALL CLOCK TIME= 3886.0 SECONDS, CPU UTILIZATION IS 83.54% -------------------------- 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 -308.6869460037 -308.6869460037 .000850807 .000000000 7957342 329597 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869472790 -.0000012753 .000211604 .000045741 7244303 581675 3 2 0 -308.6869473746 -.0000000956 .000132463 .000015370 6905216 670565 4 3 0 -308.6869473895 -.0000000149 .000019781 .000004346 6753110 707099 5 4 0 -308.6869473901 -.0000000006 .000007095 .000001722 6408799 782674 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.3 SECONDS ( 15.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869473901 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 79.44 TOTAL CPU TIME = 3325.6 ( 55.4 MIN) TOTAL WALL CLOCK TIME= 3974.0 SECONDS, CPU UTILIZATION IS 83.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3326.8 ( 55.4 MIN) TOTAL WALL CLOCK TIME= 3976.0 SECONDS, CPU UTILIZATION IS 83.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 3352.3 ( 55.9 MIN) TOTAL WALL CLOCK TIME= 4004.0 SECONDS, CPU UTILIZATION IS 83.72% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487871 -.158112 .015839 .513097 $VIB IVIB= 1 IATOM= 9 ICOORD= 1 E= -308.6869473901 -9.904428099E-06-2.012339786E-05-8.827217273E-06-7.331881784E-05 1.002730492E-05 -9.900152754E-06-2.867140156E-05-8.760854044E-06 1.353785718E-05-3.390974371E-05 4.896311328E-05 6.837520317E-06 1.241950889E-04 2.588339648E-04-1.282679574E-05 -1.008650001E-03-8.801565763E-04 1.919190112E-06-1.916732919E-05-3.506721211E-04 -2.637962501E-06 1.296940913E-05 1.768610949E-05 1.095560577E-05 9.931193638E-04 9.422700558E-04-2.462827043E-06 1.941240894E-05-7.176390542E-06 1.449061436E-05 1.117031205E-05 4.864147829E-06-6.742278967E-06 5.204639273E-06-6.252577996E-07 -2.180028274E-05 1.672120570E-05 1.067426893E-05-2.859271946E-06-3.538340188E-05 1.062458519E-05 6.257743951E-06-6.044207315E-06-2.409333612E-05-2.717152946E-06 2.558331309E-05 3.819519354E-05-2.990449729E-06-2.772028372E-05-2.661650956E-06 1.789631434E-05 3.439386939E-05-4.786915713E-05 1.869545634E-06 -4.878706530E-01-1.581120728E-01 1.583858002E-02 1 ATOM 9 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.512915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 3352.4 ( 55.9 MIN) TOTAL WALL CLOCK TIME= 4004.0 SECONDS, CPU UTILIZATION IS 83.73% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 3352.5 ( 55.9 MIN) TOTAL WALL CLOCK TIME= 4004.0 SECONDS, CPU UTILIZATION IS 83.73% -------------------------- 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 -308.6869282233 -308.6869282233 .002841798 .000000000 7957339 329599 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869329638 -.0000047405 .000599890 .000092270 7256741 574021 3 2 0 -308.6869333670 -.0000004032 .000254035 .000040515 7058138 631327 4 3 0 -308.6869334606 -.0000000936 .000084719 .000006692 6890982 671958 5 4 0 -308.6869334643 -.0000000037 .000025961 .000005422 6602411 737179 6 5 0 -308.6869334644 -.0000000001 .000006425 .000001932 6241478 815520 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.1 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869334644 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.29 TOTAL CPU TIME = 3446.8 ( 57.4 MIN) TOTAL WALL CLOCK TIME= 4106.0 SECONDS, CPU UTILIZATION IS 83.95% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3447.9 ( 57.5 MIN) TOTAL WALL CLOCK TIME= 4110.0 SECONDS, CPU UTILIZATION IS 83.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 3473.4 ( 57.9 MIN) TOTAL WALL CLOCK TIME= 4138.0 SECONDS, CPU UTILIZATION IS 83.94% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.491154 -.160133 .015803 .516841 $VIB IVIB= 1 IATOM= 9 ICOORD= 2 E= -308.6869334644 -9.674991011E-06-8.987772665E-06-8.637348327E-06-1.630396702E-05 4.160494204E-05 -1.225507747E-05-1.082160470E-05-7.876188337E-06 1.356611717E-05 3.933069140E-05 -1.237527094E-05 4.090482176E-06-1.245097503E-04-1.795639007E-04-1.240721808E-05 -8.860167187E-04-3.566947971E-03-2.000950018E-06 6.804869267E-05-1.970343488E-05 -3.120547369E-06-3.729164196E-06 2.783116775E-05 1.191464935E-05 9.147372441E-04 3.750978748E-03 4.281252162E-06 1.212282116E-05 8.936600418E-06 1.550317494E-05 3.245586873E-06-1.697683565E-05-6.796365682E-06 4.514605649E-06-1.439398260E-06 -2.160768593E-05 1.530709799E-05 9.949450562E-06-2.692656064E-06-3.515181940E-05 1.065430125E-05 6.777016580E-06-6.455065346E-06-2.464807498E-05-2.690381521E-06 2.584379839E-05 3.804093766E-05-3.556198795E-06-2.662644496E-05-2.245720492E-06 1.785481963E-05 3.613898328E-05-4.723157819E-05 1.776917425E-06 -4.911539999E-01-1.601327077E-01 1.580278395E-02 1 ATOM 9 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .016349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 3473.6 ( 57.9 MIN) TOTAL WALL CLOCK TIME= 4138.0 SECONDS, CPU UTILIZATION IS 83.94% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 3473.6 ( 57.9 MIN) TOTAL WALL CLOCK TIME= 4138.0 SECONDS, CPU UTILIZATION IS 83.94% -------------------------- 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 -308.6869488499 -308.6869488499 .000891244 .000000000 7957913 329535 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869504584 -.0000016085 .000248917 .000058704 7051546 655295 3 2 0 -308.6869506530 -.0000001945 .000208646 .000028425 6742420 747313 4 3 0 -308.6869506939 -.0000000409 .000012663 .000003530 6683935 764925 5 4 0 -308.6869506944 -.0000000005 .000006903 .000001398 6045340 888275 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 75.6 SECONDS ( 15.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869506944 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 75.76 TOTAL CPU TIME = 3549.4 ( 59.2 MIN) TOTAL WALL CLOCK TIME= 4220.0 SECONDS, CPU UTILIZATION IS 84.11% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3550.5 ( 59.2 MIN) TOTAL WALL CLOCK TIME= 4222.0 SECONDS, CPU UTILIZATION IS 84.10% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 3576.0 ( 59.6 MIN) TOTAL WALL CLOCK TIME= 4250.0 SECONDS, CPU UTILIZATION IS 84.14% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489130 -.156568 .020045 .513968 $VIB IVIB= 1 IATOM= 9 ICOORD= 3 E= -308.6869506944 -1.186537089E-05-6.868456040E-06-9.601680372E-06-6.898821018E-06 2.119277310E-05 7.392472263E-05-1.732389566E-05-1.641893386E-05 3.615257608E-06-4.326180677E-07 5.924327836E-06 9.581316499E-05 8.932707891E-06-1.327719346E-05 4.725627528E-05 -3.206408342E-05-1.695693762E-05-5.026347257E-04 2.473042712E-05 9.854895762E-06 5.595676222E-05 1.579990158E-08 1.425463183E-05-3.853492770E-05 3.742974106E-06 2.478257448E-05 3.349897600E-04 6.154964325E-06-2.640921391E-06-3.630442947E-05 7.382818322E-06-6.416324717E-06-7.777200546E-06 4.853666298E-06-2.741381460E-07 -3.407290702E-05 1.582324356E-05 1.122043230E-05-3.431609199E-06-3.580333105E-05 1.037728418E-05 7.058513698E-06-5.753190952E-06-2.460516201E-05-2.424444731E-06 2.605474138E-05 3.779232309E-05-3.555735575E-06-2.564760789E-05-1.041812618E-06 1.781898431E-05 3.809757244E-05-4.689936101E-05 1.904219626E-06 -4.891301244E-01-1.565676797E-01 2.004547754E-02 1 ATOM 10 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.315165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 3576.2 ( 59.6 MIN) TOTAL WALL CLOCK TIME= 4250.0 SECONDS, CPU UTILIZATION IS 84.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 3576.3 ( 59.6 MIN) TOTAL WALL CLOCK TIME= 4250.0 SECONDS, CPU UTILIZATION IS 84.15% -------------------------- 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 -308.6869275154 -308.6869275154 .002764477 .000000000 7957175 329653 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869323870 -.0000048715 .000626828 .000104770 7224025 583665 3 2 0 -308.6869328035 -.0000004165 .000267691 .000047765 7052824 635246 4 3 0 -308.6869329024 -.0000000989 .000084957 .000007930 6896796 671674 5 4 0 -308.6869329069 -.0000000045 .000025569 .000005517 6618221 734959 6 5 0 -308.6869329079 -.0000000011 .000006971 .000001843 6274917 810904 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.0 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869329079 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.21 TOTAL CPU TIME = 3670.5 ( 61.2 MIN) TOTAL WALL CLOCK TIME= 4352.0 SECONDS, CPU UTILIZATION IS 84.34% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3671.6 ( 61.2 MIN) TOTAL WALL CLOCK TIME= 4356.0 SECONDS, CPU UTILIZATION IS 84.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 3697.1 ( 61.6 MIN) TOTAL WALL CLOCK TIME= 4384.0 SECONDS, CPU UTILIZATION IS 84.33% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.493107 -.157893 .015914 .518014 $VIB IVIB= 1 IATOM= 10 ICOORD= 1 E= -308.6869329079 -1.176069824E-05-6.053295680E-06-8.799326919E-06-2.827566812E-07 2.754609076E-05 -1.217188161E-05-2.281382000E-06-3.167190846E-05 1.429846633E-05-4.520040881E-05 5.239983324E-05 6.587873151E-06-3.670539291E-03-6.803144144E-04 2.457289677E-05 -1.915347636E-04-1.234264372E-04 1.857379616E-06 1.203076743E-05 4.481995693E-05 -8.920111174E-07-9.157145860E-06 1.101647199E-05 1.174194043E-05 1.794319188E-05 1.992817771E-05 1.212057813E-06 3.869113548E-03 7.130207412E-04-2.670365100E-05 1.956539706E-05-1.140583992E-05-7.582234630E-06 5.873054247E-07-8.521510881E-07 -2.159263319E-05 1.525555238E-05 1.089943492E-05-2.655157133E-06-3.502800461E-05 1.049349977E-05 7.239040566E-06-6.419653575E-06-2.493937324E-05-2.700189293E-06 2.599958247E-05 3.775251837E-05-4.048429369E-06-2.554950843E-05-2.079035127E-06 1.798952654E-05 3.725826461E-05-4.713426815E-05 1.646333118E-06 -4.931074336E-01-1.578931254E-01 1.591424389E-02 1 ATOM 10 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.105833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 3697.3 ( 61.6 MIN) TOTAL WALL CLOCK TIME= 4384.0 SECONDS, CPU UTILIZATION IS 84.34% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 3697.3 ( 61.6 MIN) TOTAL WALL CLOCK TIME= 4384.0 SECONDS, CPU UTILIZATION IS 84.34% -------------------------- 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 -308.6869468386 -308.6869468386 .000724201 .000000000 7957548 329557 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869479775 -.0000011389 .000198412 .000037910 7206723 590370 3 2 0 -308.6869480607 -.0000000831 .000111585 .000013186 6853965 681249 4 3 0 -308.6869480719 -.0000000112 .000018339 .000006739 6711975 715918 5 4 0 -308.6869480730 -.0000000011 .000006282 .000002040 6385190 789209 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.8 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869480730 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 78.96 TOTAL CPU TIME = 3776.3 ( 62.9 MIN) TOTAL WALL CLOCK TIME= 4470.0 SECONDS, CPU UTILIZATION IS 84.48% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 3777.4 ( 63.0 MIN) TOTAL WALL CLOCK TIME= 4470.0 SECONDS, CPU UTILIZATION IS 84.51% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.60 TOTAL CPU TIME = 3803.0 ( 63.4 MIN) TOTAL WALL CLOCK TIME= 4502.0 SECONDS, CPU UTILIZATION IS 84.47% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.490474 -.154770 .015823 .514557 $VIB IVIB= 1 IATOM= 10 ICOORD= 2 E= -308.6869480730 -1.257652376E-05-6.096905158E-06-8.467824780E-06-1.617740795E-06 7.752391196E-06 -1.216127777E-05-3.219647370E-05-7.846598603E-05 1.284622842E-05-3.595555595E-04 -5.501806283E-06 9.510256509E-06-6.814442956E-04-8.816272679E-04-6.161250191E-06 2.573412309E-04 9.613072555E-05-4.062745316E-06 5.993566416E-05-3.189380710E-05 -3.284721149E-06 1.246210542E-05 1.711810003E-05 1.153216494E-05 1.787225749E-06 2.700597200E-05 2.340718708E-06 7.405968819E-04 8.655827912E-04 8.470530889E-06 1.260563221E-05 5.420107296E-06-6.512203195E-06-9.967156682E-06-3.296617035E-06 -2.146450605E-05 1.597938065E-05 1.128785198E-05-2.870705447E-06-3.560197722E-05 1.048093869E-05 6.698860170E-06-5.845772310E-06-2.412023322E-05-2.694608112E-06 2.535501270E-05 3.796797908E-05-3.376911557E-06-2.511661934E-05-1.483103501E-06 1.717494077E-05 3.785898167E-05-4.626112904E-05 2.483053141E-06 -4.904738287E-01-1.547702296E-01 1.582317173E-02 1 ATOM 10 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.038982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 3803.2 ( 63.4 MIN) TOTAL WALL CLOCK TIME= 4502.0 SECONDS, CPU UTILIZATION IS 84.48% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 3803.2 ( 63.4 MIN) TOTAL WALL CLOCK TIME= 4502.0 SECONDS, CPU UTILIZATION IS 84.48% -------------------------- 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 -308.6869487344 -308.6869487344 .000902721 .000000000 7957413 329538 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869503551 -.0000016207 .000249216 .000055957 7030866 663547 3 2 0 -308.6869505451 -.0000001901 .000200887 .000027072 6775005 732443 4 3 0 -308.6869505836 -.0000000385 .000012518 .000003107 6705207 750601 5 4 0 -308.6869505844 -.0000000009 .000007383 .000001009 6053870 875260 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 75.9 SECONDS ( 15.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869505844 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 76.07 TOTAL CPU TIME = 3879.3 ( 64.7 MIN) TOTAL WALL CLOCK TIME= 4586.0 SECONDS, CPU UTILIZATION IS 84.59% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.12 TOTAL CPU TIME = 3880.4 ( 64.7 MIN) TOTAL WALL CLOCK TIME= 4586.0 SECONDS, CPU UTILIZATION IS 84.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 3905.9 ( 65.1 MIN) TOTAL WALL CLOCK TIME= 4614.0 SECONDS, CPU UTILIZATION IS 84.65% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489077 -.156547 .020329 .513923 $VIB IVIB= 1 IATOM= 10 ICOORD= 3 E= -308.6869505844 -1.223338975E-05-6.390059178E-06-1.823875859E-05-9.539956922E-06 2.141235926E-05 -2.052010780E-05-1.594891713E-05-1.716691789E-05 9.792715708E-05-2.161048240E-06 6.642822694E-06 5.665012311E-05 4.025324833E-05-4.003603881E-06-5.011476444E-04 -2.695059404E-05-5.851981425E-06 5.320677702E-05 2.459748461E-05 4.635494208E-06 8.706754497E-05 7.128547671E-07 1.413533462E-05 1.200526970E-05 4.957938986E-06 1.486875952E-05-4.962936704E-05-2.824244674E-05-8.111520384E-06 3.436327767E-04 6.579933482E-06-5.892764779E-06-5.484270150E-05 4.777545070E-06-5.599309236E-07 -2.165694563E-05 1.587674738E-05 1.113383927E-05-3.111294832E-06-3.549691092E-05 1.058131629E-05 6.784075765E-06-5.719331854E-06-2.457086258E-05-2.838543659E-06 2.578931180E-05 3.760153818E-05-3.699414919E-06-2.359861276E-05 9.169312149E-08 1.700438560E-05 3.634613983E-05-4.855551366E-05 1.406668544E-06 -4.890774982E-01-1.565473147E-01 2.032934098E-02 1 ATOM 11 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.909757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 3906.1 ( 65.1 MIN) TOTAL WALL CLOCK TIME= 4614.0 SECONDS, CPU UTILIZATION IS 84.66% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 3906.1 ( 65.1 MIN) TOTAL WALL CLOCK TIME= 4614.0 SECONDS, CPU UTILIZATION IS 84.66% -------------------------- 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 -308.6869380812 -308.6869380812 .001457628 .000000000 7957256 329632 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869408959 -.0000028148 .000422903 .000070021 7242412 582005 3 2 0 -308.6869411286 -.0000002327 .000165254 .000033409 7000938 646716 4 3 0 -308.6869411786 -.0000000500 .000047051 .000004404 6826776 688390 5 4 0 -308.6869411808 -.0000000022 .000014508 .000003801 6522910 754468 6 5 0 -308.6869411809 -.0000000001 .000004830 .000001270 6138822 837149 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.0 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869411809 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.18 TOTAL CPU TIME = 3999.3 ( 66.7 MIN) TOTAL WALL CLOCK TIME= 4716.0 SECONDS, CPU UTILIZATION IS 84.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4000.4 ( 66.7 MIN) TOTAL WALL CLOCK TIME= 4718.0 SECONDS, CPU UTILIZATION IS 84.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.54 TOTAL CPU TIME = 4026.0 ( 67.1 MIN) TOTAL WALL CLOCK TIME= 4746.0 SECONDS, CPU UTILIZATION IS 84.83% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.490199 -.153553 .015893 .513932 $VIB IVIB= 1 IATOM= 11 ICOORD= 1 E= -308.6869411809 -1.671065234E-05 9.004046694E-06-8.728168348E-06-6.258674433E-05-5.072023217E-06 -9.933115209E-06-1.752948738E-04 2.774236586E-04 1.822753830E-05-2.141390234E-03 1.559653149E-03 3.564845268E-05 1.226871599E-04-1.388308547E-04-1.463451047E-05 -2.711141409E-05-3.935081673E-05 5.247688682E-07 1.896760478E-05-7.178557638E-06 -2.570929122E-06 4.381729215E-07 1.484552496E-05 1.152148096E-05 9.408955648E-06 1.057840650E-05 1.930639795E-06 1.913799690E-05 1.733541550E-06 1.454095867E-05 2.228633878E-03-1.661301477E-03-4.148038873E-05 1.670449276E-05-4.985245303E-06 -2.256065984E-05 1.173375140E-05 7.637328000E-06-2.512123630E-06-3.499714731E-05 1.052323135E-05 6.655483803E-06-7.440772532E-06-2.334041851E-05-2.802680976E-06 2.593306685E-05 3.798653447E-05-3.381946109E-06-2.559062373E-05-2.139677369E-06 1.860486684E-05 3.747737917E-05-4.718634915E-05 9.503325946E-07 -4.901992359E-01-1.535527446E-01 1.589304940E-02 1 ATOM 11 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.356849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4026.2 ( 67.1 MIN) TOTAL WALL CLOCK TIME= 4746.0 SECONDS, CPU UTILIZATION IS 84.83% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 4026.2 ( 67.1 MIN) TOTAL WALL CLOCK TIME= 4746.0 SECONDS, CPU UTILIZATION IS 84.83% -------------------------- 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 -308.6869361415 -308.6869361415 .001706144 .000000000 7957743 329481 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869393486 -.0000032071 .000463440 .000081741 7240208 581681 3 2 0 -308.6869396152 -.0000002666 .000158515 .000034099 7008808 645296 4 3 0 -308.6869396746 -.0000000595 .000052986 .000004416 6838059 685215 5 4 0 -308.6869396763 -.0000000016 .000017498 .000003870 6536903 751881 6 5 0 -308.6869396767 -.0000000004 .000005262 .000001197 6166765 831133 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.2 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869396767 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.42 TOTAL CPU TIME = 4119.6 ( 68.7 MIN) TOTAL WALL CLOCK TIME= 4850.0 SECONDS, CPU UTILIZATION IS 84.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4120.7 ( 68.7 MIN) TOTAL WALL CLOCK TIME= 4850.0 SECONDS, CPU UTILIZATION IS 84.96% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 4146.2 ( 69.1 MIN) TOTAL WALL CLOCK TIME= 4878.0 SECONDS, CPU UTILIZATION IS 85.00% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.485962 -.157761 .015738 .511171 $VIB IVIB= 1 IATOM= 11 ICOORD= 2 E= -308.6869396767 -1.438715907E-05-4.103034584E-06-8.584353403E-06-3.666108607E-05 3.124225183E-05 -1.196277318E-05-1.276637731E-04 7.951607197E-05 1.532725696E-05 1.602018329E-03 -2.452297175E-03-2.803599623E-05 2.811604198E-04-1.761915021E-04-1.826546731E-05 -6.170502499E-05-6.221814231E-05-8.026734765E-07 1.052025675E-05 4.916502185E-06 -2.180397689E-06 1.315723648E-06 1.381518704E-05 1.171056576E-05 1.699661659E-05 4.023453706E-06 1.846368453E-06 1.827610736E-06 8.861132012E-06 1.576507491E-05 -1.695438954E-03 2.552479708E-03 2.921699411E-05 8.668947199E-06 1.316739112E-05 -2.131355031E-05 1.521487897E-05 1.097855397E-05-2.784960587E-06-3.547067716E-05 1.027954141E-05 6.864183184E-06-5.698850369E-06-2.429787034E-05-2.705407414E-06 2.550502900E-05 3.766664141E-05-3.549040244E-06-2.445239213E-05-1.478180393E-06 1.766128885E-05 3.825010095E-05-4.636052797E-05 1.792887598E-06 -4.859621848E-01-1.577609743E-01 1.573837032E-02 1 ATOM 11 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.045747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4146.4 ( 69.1 MIN) TOTAL WALL CLOCK TIME= 4878.0 SECONDS, CPU UTILIZATION IS 85.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 4146.5 ( 69.1 MIN) TOTAL WALL CLOCK TIME= 4878.0 SECONDS, CPU UTILIZATION IS 85.00% -------------------------- 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 -308.6869489385 -308.6869489385 .000888171 .000000000 7957386 329539 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869505426 -.0000016041 .000248428 .000050112 7071275 646532 3 2 0 -308.6869507371 -.0000001945 .000206768 .000024897 6754228 739146 4 3 0 -308.6869507777 -.0000000406 .000012207 .000003267 6691873 758246 5 4 0 -308.6869507787 -.0000000010 .000005778 .000001040 6093999 869376 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 76.0 SECONDS ( 15.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869507787 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 76.17 TOTAL CPU TIME = 4222.6 ( 70.4 MIN) TOTAL WALL CLOCK TIME= 4962.0 SECONDS, CPU UTILIZATION IS 85.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4223.7 ( 70.4 MIN) TOTAL WALL CLOCK TIME= 4962.0 SECONDS, CPU UTILIZATION IS 85.12% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 4249.3 ( 70.8 MIN) TOTAL WALL CLOCK TIME= 4990.0 SECONDS, CPU UTILIZATION IS 85.16% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489092 -.156591 .020071 .513941 $VIB IVIB= 1 IATOM= 11 ICOORD= 3 E= -308.6869507787 -1.244238556E-05-6.568170006E-06-9.515582014E-06-7.320152671E-06 2.180610791E-05 8.079661553E-05-1.341707189E-05-2.046551838E-05 7.293860429E-05 2.283918997E-05 -1.965223407E-05-4.988727355E-04 1.095764993E-05-8.967535320E-06 4.506889295E-05 -3.019477305E-05-7.705416238E-06 8.580609660E-05 2.216150199E-05 5.482920788E-06 -1.108223790E-05 4.912396795E-07 1.416652451E-05-8.413204799E-07 5.862725827E-06 1.476934538E-05 9.879371464E-07 6.056759828E-06-2.696075042E-06-3.275671016E-05 -2.245454890E-05 2.338935103E-05 3.267566721E-04 4.117613890E-06 2.050618693E-07 -7.486180158E-05 1.615806844E-05 1.093224171E-05-3.811232599E-06-3.559550488E-05 1.083057656E-05 6.781994757E-06-5.671832034E-06-2.463577516E-05-3.105585500E-06 2.591620931E-05 3.744325203E-05-3.691131352E-06-2.400262878E-05-1.143336056E-06 1.758554905E-05 3.653793456E-05-4.719131997E-05 1.815974811E-06 -4.890923438E-01-1.565909097E-01 2.007123312E-02 1 ATOM 12 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .389967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4249.5 ( 70.8 MIN) TOTAL WALL CLOCK TIME= 4990.0 SECONDS, CPU UTILIZATION IS 85.16% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 4249.5 ( 70.8 MIN) TOTAL WALL CLOCK TIME= 4990.0 SECONDS, CPU UTILIZATION IS 85.16% -------------------------- 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 -308.6869459586 -308.6869459586 .000822419 .000000000 7957490 329558 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869472430 -.0000012844 .000212169 .000042385 7253674 577439 3 2 0 -308.6869473378 -.0000000947 .000134989 .000015069 6918563 665155 4 3 0 -308.6869473522 -.0000000144 .000018031 .000004752 6747766 703521 5 4 0 -308.6869473528 -.0000000006 .000006971 .000001897 6410767 781515 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 79.5 SECONDS ( 15.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869473528 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 79.64 TOTAL CPU TIME = 4329.1 ( 72.2 MIN) TOTAL WALL CLOCK TIME= 5080.0 SECONDS, CPU UTILIZATION IS 85.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4330.2 ( 72.2 MIN) TOTAL WALL CLOCK TIME= 5080.0 SECONDS, CPU UTILIZATION IS 85.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 4355.8 ( 72.6 MIN) TOTAL WALL CLOCK TIME= 5108.0 SECONDS, CPU UTILIZATION IS 85.27% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487609 -.158655 .015815 .513015 $VIB IVIB= 1 IATOM= 12 ICOORD= 1 E= -308.6869473528 -5.114979436E-07 1.817918720E-06-7.882181474E-06 9.572477375E-05 2.787987703E-04 -1.165899675E-05-9.859189934E-04-8.725784625E-04 1.329910667E-05-4.869234363E-05 -3.594828077E-04 4.544336216E-06-5.406121269E-05-1.766459067E-05-1.125289737E-05 -4.194698172E-05-8.188454692E-07-4.158222958E-07-9.261829165E-06 4.863637278E-05 -5.167094390E-07 5.234946765E-06 2.619671397E-05 1.173448792E-05 6.029068578E-06 1.455846274E-05 1.822015603E-06 2.731890025E-06-1.809162444E-05 1.519269908E-05 1.915598193E-05-2.699520633E-06-7.557620157E-06 9.992265252E-04 9.170908256E-04 -2.351300514E-05 1.649634059E-05 9.639912065E-06-3.188922559E-06-3.479792949E-05 9.657065903E-06 7.706912519E-06-5.410939996E-06-2.467545218E-05-2.597814167E-06 2.637817526E-05 3.679073286E-05-4.230528823E-06-2.604113554E-05-1.011935496E-06 2.037932453E-05 3.566515710E-05-4.616353412E-05-1.864384239E-06 -4.876093220E-01-1.586552890E-01 1.581526706E-02 1 ATOM 12 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.373994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4356.0 ( 72.6 MIN) TOTAL WALL CLOCK TIME= 5108.0 SECONDS, CPU UTILIZATION IS 85.28% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 4356.0 ( 72.6 MIN) TOTAL WALL CLOCK TIME= 5108.0 SECONDS, CPU UTILIZATION IS 85.28% -------------------------- 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 -308.6869281931 -308.6869281931 .002917278 .000000000 7957768 329473 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869329477 -.0000047546 .000629422 .000096010 7275149 568327 3 2 0 -308.6869333540 -.0000004064 .000253170 .000039866 7106394 620424 4 3 0 -308.6869334522 -.0000000982 .000089598 .000006509 6906043 666089 5 4 0 -308.6869334563 -.0000000041 .000028126 .000005051 6648228 725332 6 5 0 -308.6869334575 -.0000000012 .000006330 .000001896 6274157 806547 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.7 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869334575 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.91 TOTAL CPU TIME = 4450.9 ( 74.2 MIN) TOTAL WALL CLOCK TIME= 5212.0 SECONDS, CPU UTILIZATION IS 85.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4452.0 ( 74.2 MIN) TOTAL WALL CLOCK TIME= 5212.0 SECONDS, CPU UTILIZATION IS 85.42% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 4477.5 ( 74.6 MIN) TOTAL WALL CLOCK TIME= 5240.0 SECONDS, CPU UTILIZATION IS 85.45% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.490977 -.159871 .015800 .516591 $VIB IVIB= 1 IATOM= 12 ICOORD= 2 E= -308.6869334575 -3.007950010E-05 4.412931232E-06-1.040771699E-05-1.436286366E-04-1.660069047E-04 -1.225613042E-05-8.922657436E-04-3.628933354E-03 3.695154671E-06 4.288031525E-05 -1.734927205E-05 4.224477563E-06 1.120963351E-07 8.059585169E-06-1.370282380E-05 -2.388420131E-05 4.014552264E-07-4.322085918E-07 6.440267650E-05-1.540731818E-05 -3.690759428E-06-4.496814930E-06 2.426515780E-06 1.173507549E-05 5.316391947E-06 1.363332124E-05 2.102131969E-06 6.429170688E-06-6.073527837E-06 1.525222534E-05 2.782841749E-06 7.197611418E-06-6.190816585E-06 9.413510654E-04 3.802184633E-03 -9.791021635E-06 1.881548187E-05 1.354437748E-05-1.888674402E-06-3.665814335E-05 1.144093060E-05 5.885243475E-06-5.094231947E-06-2.458290754E-05-2.644067646E-06 2.394642934E-05 3.940210314E-05-2.810536504E-06-1.703041457E-05-1.197418245E-06 1.377548412E-05 4.710121349E-05-4.315275960E-05 7.144963503E-06 -4.909769143E-01-1.598710591E-01 1.579981455E-02 1 ATOM 12 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 .005484 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4477.7 ( 74.6 MIN) TOTAL WALL CLOCK TIME= 5240.0 SECONDS, CPU UTILIZATION IS 85.45% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 4477.8 ( 74.6 MIN) TOTAL WALL CLOCK TIME= 5240.0 SECONDS, CPU UTILIZATION IS 85.45% -------------------------- 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 -308.6869491071 -308.6869491071 .000907279 .000000000 7956825 329534 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869507318 -.0000016248 .000249897 .000061554 7119243 629476 3 2 0 -308.6869509221 -.0000001902 .000216729 .000029158 6829896 714750 4 3 0 -308.6869509614 -.0000000393 .000012392 .000003743 6735080 744534 5 4 0 -308.6869509616 -.0000000002 .000006816 .000001403 6095888 875769 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 76.6 SECONDS ( 15.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869509616 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 76.80 TOTAL CPU TIME = 4554.6 ( 75.9 MIN) TOTAL WALL CLOCK TIME= 5326.0 SECONDS, CPU UTILIZATION IS 85.52% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 4555.7 ( 75.9 MIN) TOTAL WALL CLOCK TIME= 5328.0 SECONDS, CPU UTILIZATION IS 85.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.50 TOTAL CPU TIME = 4581.2 ( 76.4 MIN) TOTAL WALL CLOCK TIME= 5356.0 SECONDS, CPU UTILIZATION IS 85.53% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489151 -.156574 .019767 .513979 $VIB IVIB= 1 IATOM= 12 ICOORD= 3 E= -308.6869509616 -1.192833709E-05-3.125994094E-06-3.485957419E-05-1.206638728E-05 1.687182166E-05 4.547755895E-05-1.466315423E-05-1.982472770E-05-4.857923429E-04-4.867126604E-07 1.122929488E-05 6.338733935E-05 1.226757169E-05-9.544217582E-06 7.717074143E-05 -3.209125597E-05-7.164747760E-06-9.548754686E-06 2.477856365E-05 4.479121673E-06 7.969789973E-05 7.202531296E-07 1.377386609E-05 1.085705248E-05 5.731610333E-06 1.470586509E-05-1.043298781E-05 6.986223952E-06-2.865803673E-06 1.530749381E-05 6.540725175E-06-6.000541871E-06-5.998046216E-05 8.453429477E-07 3.561919858E-06 3.052231110E-04 1.556135381E-05 1.064425724E-05-6.505659218E-06-3.598646984E-05 1.126460662E-05 6.831443079E-06-5.958604850E-06-2.437115710E-05-2.121332271E-06 2.611920024E-05 3.694628479E-05-3.617176557E-06-1.949853838E-05 4.846725876E-06 1.143353387E-05 3.312861151E-05-5.542657240E-05-2.527883885E-06 -4.891506069E-01-1.565737599E-01 1.976662420E-02 1 ATOM 13 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.557000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4581.4 ( 76.4 MIN) TOTAL WALL CLOCK TIME= 5356.0 SECONDS, CPU UTILIZATION IS 85.54% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 4581.4 ( 76.4 MIN) TOTAL WALL CLOCK TIME= 5356.0 SECONDS, CPU UTILIZATION IS 85.54% -------------------------- 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 -308.6869101677 -308.6869101677 .002003516 .000000000 7959011 329316 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869211896 -.0000110219 .000469544 .000130255 7378897 548045 3 2 0 -308.6869221144 -.0000009247 .000307390 .000049293 7064299 627615 4 3 0 -308.6869222386 -.0000001242 .000058851 .000010858 6925939 664472 5 4 0 -308.6869222436 -.0000000050 .000008590 .000002041 6615896 741130 6 5 0 -308.6869222432 .0000000003 .000003564 .000000845 6139133 833641 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.2 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869222432 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.36 TOTAL CPU TIME = 4675.8 ( 77.9 MIN) TOTAL WALL CLOCK TIME= 5458.0 SECONDS, CPU UTILIZATION IS 85.67% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4676.9 ( 77.9 MIN) TOTAL WALL CLOCK TIME= 5462.0 SECONDS, CPU UTILIZATION IS 85.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.54 TOTAL CPU TIME = 4702.4 ( 78.4 MIN) TOTAL WALL CLOCK TIME= 5490.0 SECONDS, CPU UTILIZATION IS 85.65% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .017990 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487813 -.155371 .015716 .512200 $VIB IVIB= 1 IATOM= 13 ICOORD= 1 E= -308.6869222432 -1.493932520E-03 5.934464415E-04-7.117276106E-05-2.474069373E-04 3.215020412E-04 -4.072999721E-05-5.979936782E-05-5.491525013E-05 1.112151654E-05-9.788949804E-06 2.219319205E-05 7.255226041E-06 1.205137687E-05-9.792713893E-06-1.347613425E-05 -2.932966539E-05 6.619742823E-06 2.613716113E-08 2.423396327E-05 4.423201415E-06 -2.733432617E-06-2.140689234E-05 1.659408040E-05 1.147860892E-05 6.926545472E-06 1.400015977E-05 1.898190292E-06 6.481667450E-06-3.014161098E-06 1.526089351E-05 3.416422118E-06-7.073996942E-06-6.526055877E-06 5.734038408E-06 2.463507979E-06 -2.201120992E-05 5.997988987E-03 5.362057765E-04-6.532026863E-05-6.706899227E-04 -1.749759344E-04 3.053070582E-04-2.998776929E-03-1.034579736E-03 1.752951534E-05 -5.837420323E-04-1.130807498E-04-1.753650772E-04 5.621125481E-07-3.730376037E-05 3.819228314E-05 5.747809960E-05-8.271183911E-05-1.073449233E-05 -4.878129104E-01-1.553713691E-01 1.571580818E-02 1 ATOM 13 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .893806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 4702.6 ( 78.4 MIN) TOTAL WALL CLOCK TIME= 5490.0 SECONDS, CPU UTILIZATION IS 85.66% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 4702.6 ( 78.4 MIN) TOTAL WALL CLOCK TIME= 5490.0 SECONDS, CPU UTILIZATION IS 85.66% -------------------------- 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 -308.6869100291 -308.6869100291 .001766853 .000000000 7957366 329577 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869212294 -.0000112004 .000637020 .000117109 7395546 543780 3 2 0 -308.6869221526 -.0000009232 .000377371 .000060692 7096155 623287 4 3 0 -308.6869222758 -.0000001232 .000057970 .000012723 6962203 654081 5 4 0 -308.6869222810 -.0000000052 .000011513 .000003046 6524571 754249 6 5 0 -308.6869222817 -.0000000007 .000005676 .000001208 6180186 827519 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 94.3 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869222817 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 94.47 TOTAL CPU TIME = 4797.1 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 5594.0 SECONDS, CPU UTILIZATION IS 85.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 4798.2 ( 80.0 MIN) TOTAL WALL CLOCK TIME= 5594.0 SECONDS, CPU UTILIZATION IS 85.77% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 4823.7 ( 80.4 MIN) TOTAL WALL CLOCK TIME= 5622.0 SECONDS, CPU UTILIZATION IS 85.80% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .001489 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487921 -.154662 .016041 .512098 $VIB IVIB= 1 IATOM= 13 ICOORD= 2 E= -308.6869222817 5.808919452E-04-1.729048912E-03 6.122808639E-05-8.359115367E-05 1.552957999E-04 -2.274727900E-05-5.620973640E-05-3.146811892E-05 1.736321156E-05-1.480637462E-05 1.153726864E-05 6.459097339E-06 6.844202327E-06-4.774390860E-06-1.292939846E-05 -2.981325993E-05-7.877983546E-06-6.899243129E-07 5.791692538E-06 4.399741771E-06 -4.983871871E-06-1.350433376E-05 1.542952106E-05 1.182029647E-05 5.459480662E-06 1.352694166E-05 1.963374293E-06 6.627821287E-06-3.129103078E-06 1.528475245E-05 4.092138074E-06-6.699270146E-06-7.009410608E-06 3.548476601E-06 1.916743062E-06 -2.222720285E-05 6.033982745E-04 6.005949992E-03 6.111238568E-05-2.413818327E-04 -1.309235042E-03 1.251205809E-03-9.991300244E-04-1.018306311E-03 5.957312771E-06 -1.500220234E-04-1.705510347E-03-1.420540772E-03 1.344669653E-04-1.549277168E-04 2.673197535E-06 2.373377383E-04-2.370788102E-04 5.606033558E-05 -4.879207425E-01-1.546620958E-01 1.604060973E-02 1 ATOM 13 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.119144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 4823.9 ( 80.4 MIN) TOTAL WALL CLOCK TIME= 5622.0 SECONDS, CPU UTILIZATION IS 85.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 4824.0 ( 80.4 MIN) TOTAL WALL CLOCK TIME= 5622.0 SECONDS, CPU UTILIZATION IS 85.81% -------------------------- 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 -308.6869072300 -308.6869072300 .002427805 .000000000 7956171 329534 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869186745 -.0000114445 .000565846 .000137809 7243554 586089 3 2 0 -308.6869197118 -.0000010373 .000360803 .000057251 6949525 664870 4 3 0 -308.6869198688 -.0000001570 .000047226 .000004653 6877864 680673 5 4 0 -308.6869198696 -.0000000009 .000012678 .000001250 6335140 800757 6 5 0 -308.6869198695 .0000000002 .000003309 .000000262 6025203 862815 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 91.4 SECONDS ( 15.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869198695 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 91.59 TOTAL CPU TIME = 4915.6 ( 81.9 MIN) TOTAL WALL CLOCK TIME= 5722.0 SECONDS, CPU UTILIZATION IS 85.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 4916.7 ( 81.9 MIN) TOTAL WALL CLOCK TIME= 5724.0 SECONDS, CPU UTILIZATION IS 85.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 4942.2 ( 82.4 MIN) TOTAL WALL CLOCK TIME= 5752.0 SECONDS, CPU UTILIZATION IS 85.92% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.002459 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489391 -.156432 .020139 .514179 $VIB IVIB= 1 IATOM= 13 ICOORD= 3 E= -308.6869198695 -8.058442857E-05 6.113594030E-05-1.000691535E-03 8.876975814E-07 1.180488335E-05 -5.161379011E-06-1.403926220E-05-1.549515700E-05 2.528985934E-05 9.736113327E-07 8.069354318E-06 8.710373825E-06 1.116972410E-05-1.068713916E-05-1.165687212E-05 -3.265183822E-05-7.689639323E-06-1.504808473E-06 2.508261066E-05 9.040010310E-06 -1.096856936E-05 9.038400479E-07 1.284379736E-05 1.903943865E-05 5.877651781E-06 1.483300288E-05 1.379452557E-06 7.081096458E-06-3.065436408E-06 1.502584147E-05 7.740294085E-06-6.235314941E-06-7.768173682E-06 4.621562956E-06 5.483976235E-07 -2.531897254E-05-3.259190474E-05 1.244563665E-04 6.500857608E-03 2.883806220E-04 1.202198869E-03-2.648571178E-03 6.071490091E-06-2.123077818E-05-6.019746190E-04 -1.788050404E-04-1.370646410E-03-2.322436646E-03-2.611028491E-04 2.722764284E-04 1.787818145E-05 2.409851180E-04-2.821571726E-04 4.787199724E-05 -4.893910153E-01-1.564324308E-01 2.013916115E-02 1 ATOM 14 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.309938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 4942.4 ( 82.4 MIN) TOTAL WALL CLOCK TIME= 5752.0 SECONDS, CPU UTILIZATION IS 85.92% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 4942.4 ( 82.4 MIN) TOTAL WALL CLOCK TIME= 5752.0 SECONDS, CPU UTILIZATION IS 85.93% -------------------------- 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 -308.6869482104 -308.6869482104 .000712796 .000000000 7957918 329439 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869493130 -.0000011026 .000184737 .000034978 7113891 616692 3 2 0 -308.6869494088 -.0000000958 .000107637 .000012539 6739733 707824 4 3 0 -308.6869494213 -.0000000125 .000010888 .000002560 6534804 751763 5 4 0 -308.6869494217 -.0000000004 .000003280 .000001268 6241643 815945 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 77.0 SECONDS ( 15.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869494217 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 77.20 TOTAL CPU TIME = 5019.6 ( 83.7 MIN) TOTAL WALL CLOCK TIME= 5838.0 SECONDS, CPU UTILIZATION IS 85.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5020.7 ( 83.7 MIN) TOTAL WALL CLOCK TIME= 5838.0 SECONDS, CPU UTILIZATION IS 86.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 5046.2 ( 84.1 MIN) TOTAL WALL CLOCK TIME= 5866.0 SECONDS, CPU UTILIZATION IS 86.03% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487113 -.157138 .017235 .512122 $VIB IVIB= 1 IATOM= 14 ICOORD= 1 E= -308.6869494217 2.121163675E-05 1.452808195E-04-2.481885212E-04 5.400299109E-06 1.800224371E-05 -1.800803360E-05-2.028123367E-05-1.311089869E-05 1.680855087E-05 8.686073028E-07 7.222615808E-06 5.193931621E-06 1.226033861E-05-1.143035225E-05-1.294333037E-05 -3.601965848E-05-8.056461964E-06 5.813088491E-07 1.951729712E-05 4.308091240E-06 -3.163923217E-06-8.216382503E-06 9.942286432E-06 3.941420822E-06 6.176349162E-06 1.488389455E-05 1.545336957E-06 7.633287253E-06-3.248887441E-06 1.514359155E-05 8.173333859E-06-6.559846087E-06-7.047184516E-06 5.920848823E-06-1.776664612E-06 -2.228755253E-05-6.246984702E-04-1.956682784E-04 3.315113423E-04 6.275719505E-04 2.045532905E-04-3.568538348E-04-4.583042764E-05-2.050799084E-04 3.176030809E-04 3.263674769E-05 5.629392435E-05-4.354356503E-05-5.865134921E-05 4.304442422E-05 1.398239579E-05 4.632682173E-05-5.860029014E-05 5.724985517E-06 -4.871131422E-01-1.571375724E-01 1.723498499E-02 1 ATOM 14 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.943227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 5046.4 ( 84.1 MIN) TOTAL WALL CLOCK TIME= 5868.0 SECONDS, CPU UTILIZATION IS 86.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5046.5 ( 84.1 MIN) TOTAL WALL CLOCK TIME= 5868.0 SECONDS, CPU UTILIZATION IS 86.00% -------------------------- 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 -308.6869429035 -308.6869429035 .000851695 .000000000 7957450 329571 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869449839 -.0000020804 .000269325 .000052073 7099775 617763 3 2 0 -308.6869451667 -.0000001827 .000185344 .000034376 6846322 682845 4 3 0 -308.6869451943 -.0000000277 .000021477 .000003500 6708439 713901 5 4 0 -308.6869451951 -.0000000007 .000006216 .000000906 6250840 808181 6 5 0 -308.6869451956 -.0000000006 .000001149 .000000473 5944498 874042 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 90.1 SECONDS ( 15.0 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.2 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869451956 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 90.26 TOTAL CPU TIME = 5136.7 ( 85.6 MIN) TOTAL WALL CLOCK TIME= 5966.0 SECONDS, CPU UTILIZATION IS 86.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5137.8 ( 85.6 MIN) TOTAL WALL CLOCK TIME= 5968.0 SECONDS, CPU UTILIZATION IS 86.09% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 5163.4 ( 86.1 MIN) TOTAL WALL CLOCK TIME= 5996.0 SECONDS, CPU UTILIZATION IS 86.11% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488430 -.157205 .018568 .513441 $VIB IVIB= 1 IATOM= 14 ICOORD= 2 E= -308.6869451956 -5.650571573E-05-1.495355460E-04 2.528758952E-04-2.091567849E-05 3.321196689E-05 -1.685789853E-05-1.390228060E-05-1.922658393E-05 1.020524928E-05-3.731995321E-06 5.712954736E-06 4.988935790E-06 1.077037055E-05-5.622712900E-06-1.303147519E-05 -2.880872362E-05-6.662428831E-06-5.746864714E-07 2.174277596E-05 7.911411840E-06 -6.207583635E-06-2.675395527E-06 1.574164044E-05 1.063300438E-05 6.132826184E-06 1.487674990E-05 1.980017495E-06 7.128124814E-06-2.961253552E-06 1.550296975E-05 7.635306639E-06-6.469008052E-06-6.354893327E-06 4.298634136E-06 5.417525653E-07 -2.076831787E-05-1.715575343E-04-1.305612399E-03 1.204565102E-03 1.552101904E-04 1.426704219E-03-1.353643889E-03-2.053589493E-05-9.426301356E-05 1.296626299E-04 6.116564178E-05 1.688709396E-04-2.261725132E-04 1.743981951E-05-4.124995334E-05 1.455654427E-05 2.710952456E-05-4.196873495E-05-1.359090948E-06 -4.884296165E-01-1.572054125E-01 1.856787580E-02 1 ATOM 14 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.859582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 5163.5 ( 86.1 MIN) TOTAL WALL CLOCK TIME= 5996.0 SECONDS, CPU UTILIZATION IS 86.12% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5163.6 ( 86.1 MIN) TOTAL WALL CLOCK TIME= 5996.0 SECONDS, CPU UTILIZATION IS 86.12% -------------------------- 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 -308.6869334323 -308.6869334323 .001180824 .000000000 7957634 329516 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869373159 -.0000038836 .000401214 .000089378 7132315 607029 3 2 0 -308.6869376535 -.0000003376 .000154629 .000036880 6955782 655761 4 3 0 -308.6869377087 -.0000000552 .000052265 .000005253 6778494 696853 5 4 0 -308.6869377094 -.0000000007 .000015105 .000001886 6397755 777706 6 5 0 -308.6869377095 -.0000000001 .000004510 .000000790 6090505 843979 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 91.7 SECONDS ( 15.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.7 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869377095 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 91.84 TOTAL CPU TIME = 5255.4 ( 87.6 MIN) TOTAL WALL CLOCK TIME= 6096.0 SECONDS, CPU UTILIZATION IS 86.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 5256.5 ( 87.6 MIN) TOTAL WALL CLOCK TIME= 6098.0 SECONDS, CPU UTILIZATION IS 86.20% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.50 TOTAL CPU TIME = 5282.0 ( 88.0 MIN) TOTAL WALL CLOCK TIME= 6126.0 SECONDS, CPU UTILIZATION IS 86.22% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488825 -.153441 .012665 .512498 $VIB IVIB= 1 IATOM= 14 ICOORD= 3 E= -308.6869377095 1.133516531E-05-2.350386340E-05-7.573977751E-06-3.740263244E-06 2.373463110E-05 -1.135392183E-05-2.207083897E-05-1.812915022E-05 1.406855830E-05-7.125361549E-07 7.341862488E-06 4.935670901E-06 1.044680850E-05-1.057305718E-05-1.368464689E-05 -3.062525656E-05-1.091753850E-05 2.223725593E-07 1.887939816E-05 1.434684253E-05 3.603892523E-06 9.456177587E-07 8.099234224E-06 7.064515071E-06 5.135508033E-06 1.466678374E-05 2.083759794E-06 7.101908093E-06-3.317418055E-06 1.518316734E-05 7.069682833E-06-6.289483142E-06-6.907429019E-06 5.690178944E-06-1.267417143E-06 -2.178240514E-05 3.246714796E-04 1.269374841E-03-2.723369173E-03-4.013218469E-04 -1.387232219E-03 2.937587818E-03-1.622759354E-05-3.434878697E-05 6.835491199E-06 7.425269798E-05 2.025368074E-04-2.488814854E-04-2.453199352E-05-2.167606855E-06 3.147097191E-05 3.370187935E-05-4.235446043E-05 1.049682135E-05 -4.888247731E-01-1.534413062E-01 1.266509712E-02 1 ATOM 15 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.461240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 5282.2 ( 88.0 MIN) TOTAL WALL CLOCK TIME= 6126.0 SECONDS, CPU UTILIZATION IS 86.23% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5282.3 ( 88.0 MIN) TOTAL WALL CLOCK TIME= 6126.0 SECONDS, CPU UTILIZATION IS 86.23% -------------------------- 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 -308.6869306944 -308.6869306944 .001327221 .000000000 7957985 329447 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869352050 -.0000045106 .000464827 .000087263 7176735 603450 3 2 0 -308.6869356040 -.0000003990 .000243360 .000041349 7008747 643842 4 3 0 -308.6869356694 -.0000000655 .000058158 .000006278 6750920 701618 5 4 0 -308.6869356704 -.0000000010 .000015356 .000001232 6416124 774661 6 5 0 -308.6869356702 .0000000002 .000004080 .000000549 6070404 846287 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 91.8 SECONDS ( 15.3 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869356702 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 91.98 TOTAL CPU TIME = 5374.3 ( 89.6 MIN) TOTAL WALL CLOCK TIME= 6226.0 SECONDS, CPU UTILIZATION IS 86.32% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5375.4 ( 89.6 MIN) TOTAL WALL CLOCK TIME= 6230.0 SECONDS, CPU UTILIZATION IS 86.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.55 TOTAL CPU TIME = 5400.9 ( 90.0 MIN) TOTAL WALL CLOCK TIME= 6258.0 SECONDS, CPU UTILIZATION IS 86.30% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.495404 -.157949 .015785 .520213 $VIB IVIB= 1 IATOM= 15 ICOORD= 1 E= -308.6869356702 -2.299180442E-04-1.338724382E-04-3.126558057E-06-9.564210574E-06 7.590949077E-05 -1.742124109E-05-3.190765799E-05-2.448193742E-05 1.351763867E-05-6.112637537E-06 9.584533208E-06 5.610271196E-06 9.523253165E-06-7.933252317E-06-1.322214931E-05 -3.045047982E-05-6.099764805E-06-5.999505335E-07 2.587963571E-05 4.380280751E-06 -2.136506564E-06 2.836973819E-06 1.720424912E-05 1.213067051E-05 5.660258783E-06 1.416405378E-05 1.987630923E-06 6.300239459E-06-2.960501454E-06 1.533663507E-05 5.789481083E-06-6.095738746E-06-6.709099674E-06 5.469018981E-06 4.436060492E-07 -2.184866402E-05-3.070111796E-03-1.008066727E-03 1.567379741E-05-7.492648460E-05 -4.137956848E-06-3.378543208E-06 3.362156572E-03 1.092632731E-03-2.200744757E-05 3.943846506E-07 3.033465759E-05 5.703973543E-06-1.721782316E-05-3.679457039E-06 8.046398095E-06 4.619931228E-05-4.732582601E-05 1.244314468E-05 -4.954038927E-01-1.579485900E-01 1.578549813E-02 1 ATOM 15 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .142791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 5401.1 ( 90.0 MIN) TOTAL WALL CLOCK TIME= 6258.0 SECONDS, CPU UTILIZATION IS 86.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5401.1 ( 90.0 MIN) TOTAL WALL CLOCK TIME= 6258.0 SECONDS, CPU UTILIZATION IS 86.31% -------------------------- 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 -308.6869455574 -308.6869455574 .000674036 .000000000 7957558 329536 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869471196 -.0000015622 .000224454 .000052426 7195861 598501 3 2 0 -308.6869472553 -.0000001357 .000165355 .000021398 6832479 685719 4 3 0 -308.6869472748 -.0000000195 .000016848 .000003375 6705486 716236 5 4 0 -308.6869472750 -.0000000002 .000003646 .000000642 6242093 817218 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 77.9 SECONDS ( 15.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.0 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869472750 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 78.10 TOTAL CPU TIME = 5479.2 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 6342.0 SECONDS, CPU UTILIZATION IS 86.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5480.3 ( 91.3 MIN) TOTAL WALL CLOCK TIME= 6344.0 SECONDS, CPU UTILIZATION IS 86.39% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 5505.9 ( 91.8 MIN) TOTAL WALL CLOCK TIME= 6372.0 SECONDS, CPU UTILIZATION IS 86.41% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.492124 -.155449 .015849 .516335 $VIB IVIB= 1 IATOM= 15 ICOORD= 2 E= -308.6869472750 3.150088544E-04 9.506516613E-05-9.054790604E-06 1.671243191E-05-3.447545219E-05 -5.919266318E-06-1.112712466E-06-1.047275249E-05 1.349874369E-05-1.469384832E-07 2.821901331E-06 4.444266307E-06 9.352095929E-06-7.903395640E-06-1.306711655E-05 -3.037813813E-05-2.719214450E-06-6.629724699E-07 1.903143354E-05-6.698265060E-06 -2.820904644E-06-2.068874870E-06 2.111288098E-05 1.180151060E-05 6.365885189E-06 1.453709873E-05 1.974689130E-06 6.681230238E-06-2.654327692E-06 1.535866514E-05 8.708847651E-06-6.069848828E-06-6.810530388E-06 4.880472496E-06-5.606150534E-07 -2.142712086E-05-1.020442935E-03-9.775558519E-04 4.751437728E-06-2.169858054E-04 -5.914599935E-05-2.139895003E-06 1.093820737E-03 1.044291092E-03-1.442631457E-05 -2.060783614E-04-5.112103398E-05 7.762100493E-06-3.373747952E-05 1.253209381E-05 1.771113511E-05 3.038925243E-05-3.098347503E-05-9.736366842E-07 -4.921239437E-01-1.554486514E-01 1.584854803E-02 1 ATOM 15 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.106237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 5506.1 ( 91.8 MIN) TOTAL WALL CLOCK TIME= 6372.0 SECONDS, CPU UTILIZATION IS 86.41% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 5506.1 ( 91.8 MIN) TOTAL WALL CLOCK TIME= 6372.0 SECONDS, CPU UTILIZATION IS 86.41% -------------------------- 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 -308.6869483814 -308.6869483814 .000753294 .000000000 7957268 329533 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869494412 -.0000010598 .000193297 .000052621 7011112 645039 3 2 0 -308.6869495358 -.0000000947 .000123400 .000017853 6640211 738411 4 3 0 -308.6869495494 -.0000000136 .000009732 .000001584 6439116 781429 5 4 0 -308.6869495499 -.0000000005 .000002480 .000000367 5804666 905597 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 74.3 SECONDS ( 14.9 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 11.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869495499 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 74.46 TOTAL CPU TIME = 5580.5 ( 93.0 MIN) TOTAL WALL CLOCK TIME= 6454.0 SECONDS, CPU UTILIZATION IS 86.47% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 5581.7 ( 93.0 MIN) TOTAL WALL CLOCK TIME= 6454.0 SECONDS, CPU UTILIZATION IS 86.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 5607.2 ( 93.5 MIN) TOTAL WALL CLOCK TIME= 6482.0 SECONDS, CPU UTILIZATION IS 86.50% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489050 -.156468 .017996 .513786 $VIB IVIB= 1 IATOM= 15 ICOORD= 3 E= -308.6869495499 -4.219336246E-05-1.878671266E-05-7.652297474E-06-1.066720272E-05 2.713353170E-05 -4.184572244E-06-1.924428151E-05-1.717811065E-05 1.618307151E-05-1.757103923E-06 7.761427023E-06 4.330716860E-06 1.039077628E-05-9.348394270E-06-1.342852165E-05 -3.228283808E-05-7.115543533E-06 6.460960238E-07 2.331324766E-05 5.505415744E-06 4.801127117E-07 1.166484916E-06 1.429556386E-05 7.137685628E-06 5.821887336E-06 1.463664045E-05 2.239697223E-06 6.878005699E-06-3.081288111E-06 1.515886638E-05 7.298935289E-06-6.330006627E-06-7.200674872E-06 5.075997634E-06-4.139578070E-07 -2.109198407E-05 4.265320975E-05 2.313185448E-05-6.028927440E-04 2.851609159E-04 1.425418684E-04 1.579657973E-05-3.019334570E-05-3.846475399E-05 5.691280910E-04 -2.658590543E-04-8.318391139E-05 6.941104590E-06-2.880960538E-05-5.185032971E-06 1.654193576E-05 4.324732931E-05-4.591858774E-05 1.866837008E-06 -4.890496958E-01-1.564675576E-01 1.799584761E-02 1 ATOM 16 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.397923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 5607.4 ( 93.5 MIN) TOTAL WALL CLOCK TIME= 6482.0 SECONDS, CPU UTILIZATION IS 86.51% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 5607.4 ( 93.5 MIN) TOTAL WALL CLOCK TIME= 6482.0 SECONDS, CPU UTILIZATION IS 86.51% -------------------------- 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 -308.6869477581 -308.6869477581 .000733918 .000000000 7957944 329439 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869488338 -.0000010757 .000188597 .000033956 7115295 615879 3 2 0 -308.6869489273 -.0000000935 .000109969 .000011944 6734360 708715 4 3 0 -308.6869489396 -.0000000123 .000008886 .000002826 6535351 752526 5 4 0 -308.6869489396 -.0000000001 .000003207 .000001545 6239291 817241 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 77.0 SECONDS ( 15.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.1 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869489396 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 77.18 TOTAL CPU TIME = 5684.6 ( 94.7 MIN) TOTAL WALL CLOCK TIME= 6568.0 SECONDS, CPU UTILIZATION IS 86.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 5685.7 ( 94.8 MIN) TOTAL WALL CLOCK TIME= 6570.0 SECONDS, CPU UTILIZATION IS 86.54% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 5711.2 ( 95.2 MIN) TOTAL WALL CLOCK TIME= 6598.0 SECONDS, CPU UTILIZATION IS 86.56% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.486976 -.157198 .014666 .511930 $VIB IVIB= 1 IATOM= 16 ICOORD= 1 E= -308.6869489396 1.615560477E-05 1.789303310E-04 2.052357818E-04 3.429608664E-06 1.901111908E-05 -6.679972406E-06-2.098244173E-05-1.368869437E-05 1.063065180E-05 8.254851974E-07 6.472954585E-06 4.839959638E-06 1.200746469E-05-1.084204507E-05-1.357337245E-05 -3.565592987E-05-8.163745228E-06-1.073775554E-06 1.704060547E-05 4.241766288E-06 -1.010905287E-06-1.510101378E-05 8.850408690E-06 1.996132061E-05 6.174806914E-06 1.484393925E-05 2.397112006E-06 7.705917035E-06-3.317320521E-06 1.543321525E-05 8.153584154E-06-6.639393247E-06-6.538620361E-06 6.117604143E-06-2.236724125E-06 -2.118164333E-05-5.975284751E-04-1.661446636E-04-2.085101791E-04-2.835062468E-05 4.600299524E-05 5.540025931E-05-3.164354089E-05-2.549748091E-04-2.936986142E-04 6.625939069E-04 2.056683865E-04 2.258785743E-04-1.527071555E-05-1.470356403E-05 1.643510833E-05 4.328150051E-06-3.310939246E-06-3.944900309E-06 -4.869759034E-01-1.571980945E-01 1.466557814E-02 1 ATOM 16 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.204841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .20 TOTAL CPU TIME = 5711.4 ( 95.2 MIN) TOTAL WALL CLOCK TIME= 6598.0 SECONDS, CPU UTILIZATION IS 86.56% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 5711.4 ( 95.2 MIN) TOTAL WALL CLOCK TIME= 6598.0 SECONDS, CPU UTILIZATION IS 86.56% -------------------------- 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 -308.6869396807 -308.6869396807 .000956869 .000000000 7957471 329568 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869423388 -.0000026581 .000318769 .000063712 7089211 617426 3 2 0 -308.6869425720 -.0000002331 .000177545 .000030512 6892980 671933 4 3 0 -308.6869426086 -.0000000366 .000027632 .000003995 6744144 703990 5 4 0 -308.6869426090 -.0000000004 .000009057 .000001227 6323471 791554 6 5 0 -308.6869426091 -.0000000001 .000002453 .000000638 6031840 854802 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 90.8 SECONDS ( 15.1 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.5 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869426091 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 90.99 TOTAL CPU TIME = 5802.4 ( 96.7 MIN) TOTAL WALL CLOCK TIME= 6698.0 SECONDS, CPU UTILIZATION IS 86.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5803.5 ( 96.7 MIN) TOTAL WALL CLOCK TIME= 6698.0 SECONDS, CPU UTILIZATION IS 86.65% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.54 TOTAL CPU TIME = 5829.1 ( 97.2 MIN) TOTAL WALL CLOCK TIME= 6726.0 SECONDS, CPU UTILIZATION IS 86.66% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.488338 -.158203 .012843 .513485 $VIB IVIB= 1 IATOM= 16 ICOORD= 2 E= -308.6869426091 -4.972673674E-05-1.848332496E-04-2.416116596E-04-1.992200885E-05 2.981082202E-05 -9.810086868E-06-1.326553948E-05-1.849964619E-05 1.568139997E-05-3.410107183E-06 6.313530144E-06 5.370035043E-06 1.055231127E-05-6.288135278E-06-1.364008572E-05 -3.034022214E-05-4.896270608E-06-1.605842206E-07 2.183285177E-05 4.502337941E-06 2.825009124E-06-6.184686650E-06 1.900987683E-05 1.209005510E-05 6.345292945E-06 1.488020520E-05 2.044603356E-06 7.041087501E-06-2.838147703E-06 1.516418007E-05 7.745883888E-06-6.450406398E-06-7.100054808E-06 4.070550326E-06 1.103897451E-06 -2.242779235E-05-1.377802935E-04-1.713827862E-03-1.365319157E-03-1.688705408E-05 1.412731310E-04 1.702770478E-04-1.357054201E-05-1.134438981E-04-1.229626834E-04 1.886808569E-04 1.913817465E-03 1.523466412E-03-3.519479239E-05 4.233723402E-06 2.112600739E-05 8.001314463E-05-8.386737124E-05 1.498735371E-05 -4.883380299E-01-1.582027819E-01 1.284280531E-02 1 ATOM 16 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.444963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 5829.3 ( 97.2 MIN) TOTAL WALL CLOCK TIME= 6726.0 SECONDS, CPU UTILIZATION IS 86.67% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5829.3 ( 97.2 MIN) TOTAL WALL CLOCK TIME= 6726.0 SECONDS, CPU UTILIZATION IS 86.67% -------------------------- 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 -308.6869365204 -308.6869365204 .001074709 .000000000 7957518 329561 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869398386 -.0000033182 .000361743 .000067576 7125262 609629 3 2 0 -308.6869401265 -.0000002879 .000137001 .000027255 6936427 660230 4 3 0 -308.6869401721 -.0000000456 .000042799 .000004390 6759545 700674 5 4 0 -308.6869401729 -.0000000008 .000012985 .000001667 6353924 784641 6 5 0 -308.6869401730 -.0000000001 .000003716 .000000777 6062202 847634 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 91.3 SECONDS ( 15.2 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869401730 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 91.50 TOTAL CPU TIME = 5920.8 ( 98.7 MIN) TOTAL WALL CLOCK TIME= 6828.0 SECONDS, CPU UTILIZATION IS 86.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 5921.9 ( 98.7 MIN) TOTAL WALL CLOCK TIME= 6828.0 SECONDS, CPU UTILIZATION IS 86.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 5947.4 ( 99.1 MIN) TOTAL WALL CLOCK TIME= 6856.0 SECONDS, CPU UTILIZATION IS 86.75% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489355 -.159940 .013500 .515006 $VIB IVIB= 1 IATOM= 16 ICOORD= 3 E= -308.6869401730 -2.793631875E-05 4.785479276E-05 3.594504192E-05-1.125803952E-05 1.726960856E-05 -1.188345468E-05-1.349152473E-05-1.405394762E-05 1.311979945E-05-2.764462176E-06 6.828461236E-06 4.904751244E-06 1.009782368E-05-8.531913230E-06-1.351738212E-05 -3.412312129E-05-2.502597024E-06-1.855258209E-07 2.606339850E-05-6.956155910E-06 1.629904060E-06 4.595617274E-07 2.105811324E-05 1.009647381E-05 6.618386136E-06 1.468788757E-05 2.134499497E-06 6.664928083E-06-2.709245995E-06 1.527880186E-05 7.823550196E-06-6.229973392E-06-6.811981730E-06 4.522620806E-06 2.936536695E-07 -2.156180466E-05-1.568508272E-04-1.360528445E-03-2.280466813E-03-7.519710092E-05 -2.122258861E-04-2.357977120E-04 3.157809014E-06-1.339292154E-05 7.300831498E-06 2.480969210E-04 1.559585631E-03 2.438508132E-03-1.962631472E-05-5.314258648E-06 2.797071317E-05 2.774270633E-05-3.513280149E-05 1.333572580E-05 -4.893552615E-01-1.599397023E-01 1.349986407E-02 1 ATOM 17 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -3.997088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 5947.6 ( 99.1 MIN) TOTAL WALL CLOCK TIME= 6856.0 SECONDS, CPU UTILIZATION IS 86.75% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 5947.7 ( 99.1 MIN) TOTAL WALL CLOCK TIME= 6856.0 SECONDS, CPU UTILIZATION IS 86.75% -------------------------- 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 -308.6869474928 -308.6869474928 .000657519 .000000000 7957873 329453 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869486742 -.0000011814 .000171896 .000027665 7170329 602776 3 2 0 -308.6869487747 -.0000001004 .000116572 .000010430 6879600 678100 4 3 0 -308.6869487888 -.0000000141 .000019201 .000006655 6780769 701872 5 4 0 -308.6869487899 -.0000000011 .000005462 .000002923 6327243 800410 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.8 SECONDS ( 15.8 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869487899 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 78.93 TOTAL CPU TIME = 6026.6 ( 100.4 MIN) TOTAL WALL CLOCK TIME= 6944.0 SECONDS, CPU UTILIZATION IS 86.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 6027.7 ( 100.5 MIN) TOTAL WALL CLOCK TIME= 6944.0 SECONDS, CPU UTILIZATION IS 86.80% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.52 TOTAL CPU TIME = 6053.2 ( 100.9 MIN) TOTAL WALL CLOCK TIME= 6972.0 SECONDS, CPU UTILIZATION IS 86.82% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.490242 -.156871 .016362 .514989 $VIB IVIB= 1 IATOM= 17 ICOORD= 1 E= -308.6869487899 -6.510151065E-04-2.428908201E-04 4.130903350E-04-1.307450693E-04-1.933987761E-04 3.118073252E-04-1.895826628E-05-2.491012102E-05 4.555994562E-06 4.426242176E-06 5.665494452E-06-5.383839108E-06 6.742115147E-06-1.570777969E-05-1.139869751E-05 -3.938717042E-05-7.531844322E-06-1.793331278E-05-6.053189449E-06 1.690365706E-05 -6.117835434E-07 2.340997008E-06 1.360521631E-05 1.959308492E-05 3.794049975E-06 1.371303996E-05 1.622521397E-06 6.914959748E-06-2.681680350E-06 1.697223544E-05 7.504439281E-06-5.465749140E-06-5.528439852E-06 4.731856451E-06 8.137592353E-06 -1.588101827E-05 4.185168355E-05 1.716521903E-04-2.389513799E-04-6.877342859E-05 5.317557529E-05 7.752189488E-06 2.149707754E-06-3.301896926E-05-6.142295975E-06 3.577653727E-05 2.776174820E-05 1.924740135E-06 7.417091344E-04 2.339375767E-04 -4.241173612E-04 5.699050364E-05-1.894634913E-05-5.137029771E-05 -4.902422442E-01-1.568706634E-01 1.636240576E-02 1 ATOM 17 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.296014 1.831126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .19 TOTAL CPU TIME = 6053.4 ( 100.9 MIN) TOTAL WALL CLOCK TIME= 6972.0 SECONDS, CPU UTILIZATION IS 86.82% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 6053.4 ( 100.9 MIN) TOTAL WALL CLOCK TIME= 6972.0 SECONDS, CPU UTILIZATION IS 86.83% -------------------------- 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 -308.6869433695 -308.6869433695 .001111123 .000000000 7957702 329494 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869454595 -.0000020900 .000272440 .000053213 7168364 596342 3 2 0 -308.6869456447 -.0000001852 .000188509 .000026246 6980643 649340 4 3 0 -308.6869456745 -.0000000298 .000024872 .000003966 6793593 695613 5 4 0 -308.6869456754 -.0000000008 .000008559 .000002361 6446748 772429 6 5 0 -308.6869456750 .0000000004 .000001648 .000000489 6035985 853204 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 92.1 SECONDS ( 15.4 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.6 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869456750 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 92.32 TOTAL CPU TIME = 6145.8 ( 102.4 MIN) TOTAL WALL CLOCK TIME= 7074.0 SECONDS, CPU UTILIZATION IS 86.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.11 TOTAL CPU TIME = 6146.9 ( 102.4 MIN) TOTAL WALL CLOCK TIME= 7076.0 SECONDS, CPU UTILIZATION IS 86.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 6172.4 ( 102.9 MIN) TOTAL WALL CLOCK TIME= 7104.0 SECONDS, CPU UTILIZATION IS 86.89% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489615 -.156881 .018603 .514471 $VIB IVIB= 1 IATOM= 17 ICOORD= 2 E= -308.6869456750 -2.456272396E-04-1.250824850E-03 1.156197396E-03-4.591998530E-05-3.230029493E-05 9.484385138E-05 9.279583263E-06-1.145300071E-05 6.630015306E-06-1.619094966E-05 -2.139194164E-06-2.302841847E-06 9.730785998E-06 2.100025549E-06-1.273333742E-05 -2.420397895E-05-1.329309781E-05-8.692954047E-06 7.276579858E-07 3.935502659E-06 -3.607568621E-06 2.506850708E-06 1.485885057E-05 1.698953229E-05 4.703811293E-06 1.408041489E-05 2.561894052E-06 6.406093297E-06-2.954108202E-06 1.704912555E-05 6.871399397E-06-6.154014235E-06-6.300644512E-06 5.580070355E-06 0.000000000E+00 -1.524818275E-05-1.900778892E-05-1.433593578E-04 2.716286707E-04 9.341739537E-06 -2.941005139E-05 6.568141982E-06-7.855895951E-06-1.035102127E-05-6.281228542E-06 1.245709910E-05 4.371376300E-05-7.362213087E-06 2.136137895E-04 1.343176412E-03 -1.281800679E-03 7.758695410E-05 8.038259310E-05-2.281389768E-04 -4.896150107E-01-1.568814867E-01 1.860295064E-02 1 ATOM 17 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.841126 18 H -3.983467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .20 TOTAL CPU TIME = 6172.6 ( 102.9 MIN) TOTAL WALL CLOCK TIME= 7104.0 SECONDS, CPU UTILIZATION IS 86.89% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .04 TOTAL CPU TIME = 6172.6 ( 102.9 MIN) TOTAL WALL CLOCK TIME= 7104.0 SECONDS, CPU UTILIZATION IS 86.89% -------------------------- 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 -308.6869337068 -308.6869337068 .001845477 .000000000 7957483 329567 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869376658 -.0000039590 .000374032 .000070516 7226641 582721 3 2 0 -308.6869380147 -.0000003489 .000166782 .000028419 7072489 628742 4 3 0 -308.6869380764 -.0000000617 .000069230 .000006079 6879942 672776 5 4 0 -308.6869380787 -.0000000023 .000014725 .000003594 6579849 743638 6 5 0 -308.6869380793 -.0000000006 .000003362 .000000494 6162033 831418 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.5 SECONDS ( 15.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.9 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869380793 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.74 TOTAL CPU TIME = 6266.4 ( 104.4 MIN) TOTAL WALL CLOCK TIME= 7208.0 SECONDS, CPU UTILIZATION IS 86.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 6267.5 ( 104.5 MIN) TOTAL WALL CLOCK TIME= 7208.0 SECONDS, CPU UTILIZATION IS 86.95% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.51 TOTAL CPU TIME = 6293.0 ( 104.9 MIN) TOTAL WALL CLOCK TIME= 7236.0 SECONDS, CPU UTILIZATION IS 86.97% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.487595 -.153026 .013135 .511213 $VIB IVIB= 1 IATOM= 17 ICOORD= 3 E= -308.6869380793 3.887794303E-04 1.136418961E-03-2.615422457E-03-3.632688325E-05 8.453640664E-06 1.761315917E-05-2.102508093E-05-1.055822857E-05 2.780277784E-05 4.714156801E-06 8.140467739E-06 8.355572192E-06 1.083627570E-05-1.480857264E-05-1.377330429E-05 -3.554924946E-05-5.952039084E-06-2.079138857E-06 2.560252085E-05 3.416059139E-06 -4.955326897E-06 3.030432942E-07 1.248620197E-05 1.262308303E-05 6.339726115E-06 1.490051490E-05 2.196516119E-06 7.377684334E-06-3.368094505E-06 1.463728525E-05 8.479823388E-06-6.222575894E-06-6.845086768E-06 7.842591062E-06-4.302771575E-06 -2.786573566E-05 3.634224707E-05-2.929493495E-06-3.220590669E-06-3.903941354E-05 7.492290124E-06 2.087447789E-05-1.528145335E-05-2.461982170E-05-3.820251456E-06 2.456872522E-05 4.121748151E-05 6.615466962E-06-4.614933860E-04-1.266633228E-03 2.832612712E-03 8.752923819E-05 1.068692103E-04-2.653491584E-04 -4.875948762E-01-1.530260308E-01 1.313464042E-02 1 ATOM 18 ------------------- COORD 1 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.973467 -2.616911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 6293.2 ( 104.9 MIN) TOTAL WALL CLOCK TIME= 7236.0 SECONDS, CPU UTILIZATION IS 86.97% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .05 TOTAL CPU TIME = 6293.2 ( 104.9 MIN) TOTAL WALL CLOCK TIME= 7236.0 SECONDS, CPU UTILIZATION IS 86.97% -------------------------- 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 -308.6869468929 -308.6869468929 .000663661 .000000000 7957834 329465 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869480517 -.0000011588 .000172665 .000029547 7164520 602309 3 2 0 -308.6869481491 -.0000000974 .000112870 .000011638 6876018 677217 4 3 0 -308.6869481623 -.0000000133 .000017637 .000006232 6771652 702853 5 4 0 -308.6869481632 -.0000000009 .000004829 .000002706 6321284 800870 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 78.7 SECONDS ( 15.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 13.4 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869481632 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 78.86 TOTAL CPU TIME = 6372.1 ( 106.2 MIN) TOTAL WALL CLOCK TIME= 7320.0 SECONDS, CPU UTILIZATION IS 87.05% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 6373.2 ( 106.2 MIN) TOTAL WALL CLOCK TIME= 7322.0 SECONDS, CPU UTILIZATION IS 87.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 6398.7 ( 106.6 MIN) TOTAL WALL CLOCK TIME= 7350.0 SECONDS, CPU UTILIZATION IS 87.06% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016954 .000358 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489932 -.156650 .015501 .514599 $VIB IVIB= 1 IATOM= 18 ICOORD= 1 E= -308.6869481632 -6.458021598E-04-2.889331811E-04-3.501419799E-04-1.238455930E-04-2.540678704E-04 -2.938778228E-04-1.364552308E-05-2.699202691E-05 2.112891136E-05 3.442857433E-06 5.422301493E-06 1.190792966E-05 7.540370288E-06-1.367703776E-05-1.503559594E-05 -3.671509453E-05-1.198828325E-05 1.585083623E-05-1.854063649E-05 1.647611703E-05 -4.359590785E-06 2.456687442E-06 1.421812563E-05 4.729624873E-06 3.127765608E-06 1.371613358E-05 2.602718295E-06 6.929560351E-06-2.456717349E-06 1.417404344E-05 7.781953407E-06-5.514334252E-06-7.752176714E-06 3.650250569E-06 9.506494058E-06 -2.592196252E-05 3.604278143E-05 2.119548400E-04 2.006687568E-04-2.641055778E-05 0.000000000E+00 3.271195230E-06 2.797281590E-06-3.165361875E-05 3.055382526E-06 -7.537875089E-06 8.029527089E-05-1.371560510E-05-5.795490099E-06 3.847094609E-05 6.783405803E-05 8.045234180E-04 2.452319366E-04 3.655812774E-04 -4.899315030E-01-1.566497187E-01 1.550136924E-02 1 ATOM 18 ------------------- COORD 2 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.606911 -1.430579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 6398.9 ( 106.6 MIN) TOTAL WALL CLOCK TIME= 7350.0 SECONDS, CPU UTILIZATION IS 87.06% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 6398.9 ( 106.6 MIN) TOTAL WALL CLOCK TIME= 7350.0 SECONDS, CPU UTILIZATION IS 87.06% -------------------------- 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 -308.6869403191 -308.6869403191 .001387229 .000000000 7957680 329494 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869431030 -.0000027839 .000311751 .000068287 7185958 591948 3 2 0 -308.6869433483 -.0000002453 .000176220 .000029186 7025680 639309 4 3 0 -308.6869433895 -.0000000412 .000036346 .000005591 6829468 685939 5 4 0 -308.6869433901 -.0000000006 .000011160 .000002859 6518016 756581 6 5 0 -308.6869433897 .0000000005 .000002458 .000000500 6109586 838707 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 92.9 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869433897 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.02 TOTAL CPU TIME = 6492.0 ( 108.2 MIN) TOTAL WALL CLOCK TIME= 7452.0 SECONDS, CPU UTILIZATION IS 87.12% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 6493.1 ( 108.2 MIN) TOTAL WALL CLOCK TIME= 7452.0 SECONDS, CPU UTILIZATION IS 87.13% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 6518.6 ( 108.6 MIN) TOTAL WALL CLOCK TIME= 7480.0 SECONDS, CPU UTILIZATION IS 87.15% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000453 -.003590 .00 (A.U.) DX DY DZ /D/ (DEBYE) -.489786 -.158141 .012801 .514843 $VIB IVIB= 1 IATOM= 18 ICOORD= 2 E= -308.6869433897 -3.023859405E-04-1.750663194E-03-1.370136121E-03-3.818600298E-05-5.553770550E-05 -1.027950816E-04 1.213073925E-05-1.070892468E-05 2.353187527E-05-1.461945833E-05 -9.644009948E-08 1.452507342E-05 1.058527422E-05 1.060437256E-06-1.356162058E-05 -2.609044771E-05-1.417227311E-05 5.929773676E-06-2.809140638E-07 7.260030240E-06 -3.205475587E-06 3.111910064E-06 1.608615150E-05 7.630198941E-06 4.414763751E-06 1.406239799E-05 1.652083870E-06 6.302765956E-06-2.798825906E-06 1.337096530E-05 6.778938948E-06-6.088165930E-06-7.386990160E-06 5.396857057E-06 2.973704290E-06 -3.046054062E-05-1.964634241E-05-1.809921637E-04-2.391477894E-04-4.752606051E-05 1.507667365E-05 1.113141777E-05-6.557377088E-06-8.874426927E-06-2.003920709E-06 6.895240886E-05 2.573347029E-07 7.828361371E-06 2.321698757E-06 1.256412518E-04 1.725335465E-04 3.352971822E-04 1.847514140E-03 1.510564244E-03 -4.897861979E-01-1.581406918E-01 1.280134233E-02 1 ATOM 18 ------------------- COORD 3 NUCLEAR COORDINATES ------------------- VIB 1 ATOM X Y Z 1 C -3.648947 -1.282878 .089649 2 C -.868839 -.530238 .035678 3 C .967955 -2.442603 .001039 4 C 3.534317 -1.870696 -.028629 5 C 4.330836 .646967 -.025644 6 C 2.529568 2.563054 .005839 7 C -.047130 1.978845 .035924 8 H -1.389024 3.491741 .057372 9 H 3.113815 4.502915 .006349 10 H 6.305165 1.095833 -.048982 11 H 4.899757 -3.366849 -.055747 12 H .379967 -4.383994 -.004516 13 C -5.567000 .883806 -.129144 14 H -5.319938 1.933227 -1.869582 15 H -7.471240 .132791 -.116237 16 H -5.407923 2.194841 1.434963 17 H -4.007088 -2.306014 1.831126 18 H -3.983467 -2.616911 -1.420579 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .18 TOTAL CPU TIME = 6518.8 ( 108.6 MIN) TOTAL WALL CLOCK TIME= 7480.0 SECONDS, CPU UTILIZATION IS 87.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .06 TOTAL CPU TIME = 6518.8 ( 108.6 MIN) TOTAL WALL CLOCK TIME= 7480.0 SECONDS, CPU UTILIZATION IS 87.15% -------------------------- 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 -308.6869370162 -308.6869370162 .001538363 .000000000 7957615 329513 ---------------START SECOND ORDER SCF--------------- 2 1 0 -308.6869402999 -.0000032837 .000324498 .000054644 7227367 582803 3 2 0 -308.6869405875 -.0000002875 .000143886 .000021777 7049500 635004 4 3 0 -308.6869406359 -.0000000484 .000055480 .000005634 6863691 676359 5 4 0 -308.6869406365 -.0000000007 .000013548 .000003169 6536846 752488 6 5 0 -308.6869406366 -.0000000001 .000002663 .000000594 6146866 833886 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 93.2 SECONDS ( 15.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 19.7, LAST ITERATION= 12.8 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL RHF ENERGY IS -308.6869406366 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 93.41 TOTAL CPU TIME = 6612.2 ( 110.2 MIN) TOTAL WALL CLOCK TIME= 7584.0 SECONDS, CPU UTILIZATION IS 87.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 6613.3 ( 110.2 MIN) TOTAL WALL CLOCK TIME= 7586.0 SECONDS, CPU UTILIZATION IS 87.18% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 25.53 TOTAL CPU TIME = 6638.9 ( 110.6 MIN) TOTAL WALL CLOCK TIME= 7614.0 SECONDS, CPU UTILIZATION IS 87.19% --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .016859 .000358 -.003495 .00 (A.U.) 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END OF NUMERICAL HESSIAN CALCULATION ...... 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-.063800 -.018643 .030353 Y .055622 .599473 .008861 -.020646 -.131823 .125119 Z -.005550 .008861 .650372 .032905 .119962 -.268802 14 H X -.063800 -.020646 .032905 .066292 .019236 -.036490 Y -.018643 -.131823 .119962 .019236 .141632 -.137912 Z .030353 .125119 -.268802 -.036490 -.137912 .293061 15 H X -.303954 -.100633 .001519 -.003982 -.001465 -.001041 Y -.102319 -.099125 .000549 -.018106 -.006960 -.000943 Z .002346 .001027 -.059966 .032039 .013225 .000917 16 H X -.061143 -.017652 -.020505 .000699 .003557 .004851 Y -.015229 -.173416 -.138543 .001849 .013100 .016404 Z -.017225 -.139431 -.229819 -.003986 -.022256 -.024399 17 H X .002587 .016009 -.023596 -.003340 .004275 .000076 Y -.003534 -.015396 .027418 .004466 -.003973 -.000049 Z .002049 -.001454 -.000004 -.000366 -.000297 .001388 18 H X .002003 .020028 .020351 .000888 -.001039 -.000375 Y -.003589 -.019138 -.023595 -.001212 .000463 .000417 Z -.001263 .005446 .004642 .000380 -.000324 .000857 15 16 H H X Y Z X Y Z 15 H X .336792 .110840 -.002188 -.002557 -.000762 .000915 Y .110840 .106888 -.001281 -.023106 -.008887 .001131 Z -.002188 -.001281 .057180 -.029127 -.012062 .001029 16 H X -.002557 -.023106 -.029127 .063694 .016547 .022600 Y -.000762 -.008887 -.012062 .016547 .187605 .152448 Z .000915 .001131 .001029 .022600 .152448 .244218 17 H X .000798 -.000844 -.000350 .001007 -.000996 .000562 Y -.000209 .001418 -.000360 -.001316 .000588 -.000371 Z -.000954 .000004 -.000111 -.000113 .000348 .001032 18 H X .000863 -.000709 .000574 -.003318 .004252 -.000991 Y -.000079 .001563 .000064 .004326 -.003742 .001145 Z .001052 -.000284 .000001 -.000594 .001312 .001135 17 18 H H X Y Z X Y Z 17 H X .076698 .023721 -.043897 .001948 .002759 -.005329 Y .023721 .134476 -.128223 .004007 .012707 -.022997 Z -.043897 -.128223 .281500 .005012 .015416 -.026855 18 H X .001948 .004007 .005012 .076702 .029478 .036789 Y .002759 .012707 .015416 .029478 .189405 .151068 Z -.005329 -.022997 -.026855 .036789 .151068 .235064 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX .650531398 .067112816 -.006271542 D/DY -.102238442 .648897397 .030177688 D/DZ .096272053 .065415367 1.226576040 C D/DX 1.347926422 .456406131 -.066309447 D/DY .626522947 -.409034332 .006312991 D/DZ -.118354278 -.005776248 -.503684916 C D/DX -1.061323378 .112487918 -.002791615 D/DY .478989103 .712103774 -.008191900 D/DZ .007462506 .015977001 -.834505522 C D/DX .194705594 -.340179107 -.019133877 D/DY -.571073756 .518074398 .023166093 D/DZ -.014657165 .014688192 -.740729157 C D/DX .363854923 .282272288 -.014638682 D/DY .406436693 -.662525548 -.005024758 D/DZ -.027808804 .000986276 -.978967133 C D/DX .111523952 .154793869 -.019664249 D/DY .278470165 .808245941 .003210564 D/DZ -.019446269 -.005634396 -.737616002 C D/DX -.665166391 -.524253267 .007076602 D/DY -1.047629611 -.055324222 .012227683 D/DZ .022481266 -.005807336 -.786420994 H D/DX .000821777 .539474340 .016837164 D/DY .629866605 -.150524071 -.005690408 D/DZ .018933595 -.011702096 .740410332 H D/DX .239055378 -.299260013 .003887666 D/DY -.381407232 -.681104648 -.002876811 D/DZ .001049788 -.007412034 .798876022 H D/DX -.750552671 -.257884961 .018186064 D/DY -.252873497 .332256765 .000975920 D/DZ .010994701 -.003563611 .852518435 H D/DX -.200982985 .562328084 .014180885 D/DY .599703577 -.232912024 -.015049223 D/DZ .008189297 -.011801867 .803743122 H D/DX .288439778 -.401913004 -.000517845 D/DY -.347942898 -.631660231 -.003437947 D/DZ -.002820843 -.008561036 .746180381 C D/DX .249967136 .218657883 -.019312848 D/DY .229589834 .352691107 .042065745 D/DZ -.048251449 .018146303 .816579657 H D/DX .382204156 -.115106140 .267769942 D/DY .133426587 -.127926060 .519649782 D/DZ .058752811 .583386892 -.595813646 H D/DX -1.184520517 -.268366251 -.006143358 D/DY -.564700031 .204053643 .005771346 D/DZ .016248585 .011508284 .411552127 H D/DX .408138529 -.126543162 -.217777549 D/DY .150733946 -.316401554 -.562231668 D/DZ -.041494959 -.644631914 -.438065566 H D/DX -.209110378 -.064667665 .102876377 D/DY -.090580440 -.066712965 .526277964 D/DZ .291169625 .661862549 -.507082829 H D/DX -.150388806 -.022915162 -.059835933 D/DY -.122930127 -.304668233 -.570067033 D/DZ -.272130657 -.693821926 -.274191236 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- 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. 1 2 3 4 5 FREQUENCY: 26.96 I 18.96 12.89 10.72 7.35 REDUCED MASS: 2.19208 3.60957 5.63103 5.87628 3.56463 IR INTENSITY: .00222 .00066 .00016 .00009 .00014 1 C X .01854183 -.03267420 .06976061 -.05667381 .00654173 Y -.02627547 .10155059 .04783740 .04158640 -.05159231 Z .15415184 .07386691 .01285228 .03919201 .08314591 2 C X .01286142 -.01625639 .06791597 -.06207473 .00285088 Y -.01306752 .03625990 .05715870 .05703552 -.04049284 Z .06563404 .03509745 -.00557525 .02680844 .04718599 3 C X .02362178 -.06011046 .07398755 -.05095069 .00895208 Y -.00162857 -.00523542 .06247688 .06784452 -.03399237 Z .03297469 .02113196 -.03281282 .01744718 .02147091 4 C X .02012604 -.04783355 .07287867 -.05528065 .00643443 Y .01455467 -.06412544 .07081192 .08258544 -.02483495 Z -.02348218 -.00838233 -.05175190 .00645287 -.01876017 5 C X .00432764 .00988279 .06534238 -.06955277 -.00269568 Y .01936580 -.08339115 .07396347 .08831537 -.02211767 Z -.05025844 -.02515858 -.04362881 .00452090 -.03390047 6 C X -.00753979 .05494334 .05904487 -.08114989 -.00896817 Y .00844920 -.04139634 .06888483 .07747118 -.02885145 Z -.02135121 -.01224432 -.01635210 .01358321 -.00801970 7 C X -.00268609 .04136445 .06044434 -.07641959 -.00648447 Y -.00761839 .01781617 .06060572 .06263577 -.03815542 Z .03575824 .01756869 .00246683 .02458902 .03221928 8 H X -.01194863 .07628917 .05528475 -.08626671 -.01098834 Y -.01623310 .04938939 .05687342 .05371450 -.04307936 Z .05487837 .02643256 .02334216 .03136164 .05221834 9 H X -.01943904 .09879910 .05337157 -.09131366 -.01620240 Y .01225593 -.05529858 .07168092 .08178688 -.02707428 Z -.04358632 -.02535486 -.00969496 .01215032 -.01857205 10 H X .00114122 .02023326 .06470593 -.07329345 -.00462807 Y .03175807 -.12839182 .08050918 .09897385 -.01492575 Z -.09462959 -.04820279 -.05819588 -.00382949 -.06446239 11 H X .02899404 -.08324455 .07801938 -.04520202 .01113079 Y .02262438 -.09494104 .07438500 .09143944 -.02010705 Z -.04812409 -.01861305 -.07261798 -.00054891 -.03748337 12 H X .03607524 -.10483067 .07958191 -.04059715 .01619708 Y -.00522347 .00834314 .05985846 .06372605 -.03566390 Z .05100989 .03325708 -.03919315 .01881311 .03363916 13 C X .00329159 .01592283 .06076565 -.06966716 -.00642408 Y -.06412175 .14066587 .04477792 .03053000 -.05230962 Z -.08899712 .02058088 .05319679 .04544159 .20277474 14 H X .03919724 .04246472 .03935030 -.08119825 -.06334383 Y -.21677851 .09406431 .06168279 .03182261 -.00118471 Z -.17386948 -.00423649 .05954199 .04371855 .22270362 15 H X .01027958 -.00177479 .06245341 -.06482993 -.00346488 Y -.08223541 .18536561 .03867222 .02126578 -.05748614 Z -.06883191 .03716724 .06629197 .05276588 .23977767 16 H X -.05206649 .04447013 .07349099 -.07055886 .03888561 Y .07372120 .17353014 .03147808 .03280323 -.09185208 Z -.20067403 -.00874159 .06385662 .04457280 .23340504 17 H X .02569340 -.04734548 .08964745 -.04411765 .05002055 Y .17018574 .16196048 .02849593 .04062332 -.11629960 Z .27473558 .10812861 .00564354 .04197532 .05456048 18 H X .02618239 -.07317171 .05971298 -.05618222 -.02333402 Y -.20681367 .06232050 .06301953 .03784003 .00071520 Z .31030374 .11572440 .00134435 .04151901 .04291757 TRANS. SAYVETZ X .95530024 -.44546493 7.02242928 -6.91990537 -.00329149 Y -1.06253925 1.68564325 6.40929166 6.65438111 -3.91830201 Z 1.31484964 1.68677583 -.93862557 2.42113135 4.67803884 TOTAL 1.94175637 2.42591114 9.55377153 9.90089669 6.10222491 ROT. SAYVETZ X -7.97354466 -2.70736058 2.48950310 .12928438 1.71438866 Y 6.11905392 8.39342742 11.50578641 5.25449045 26.01917771 Z 11.64121558-36.23413958 4.86169788 9.21364007 5.32797372 TOTAL 15.37979634 37.29198702 12.73643800 10.60742889 26.61435780 6 7 8 9 10 FREQUENCY: 3.41 11.05 202.01 240.39 317.38 REDUCED MASS: 5.98661 3.69153 2.35069 3.05263 1.14125 IR INTENSITY: .00026 .00002 .06698 .00716 .01294 1 C X .02509434 -.00417106 .00503940 -.01532559 -.00330730 Y .00673322 -.00329480 .01048160 -.01720203 -.00369953 Z .02390240 .00031033 .06756303 .02501516 -.06189025 2 C X .02586440 -.00332387 .00058601 -.00239273 -.00019414 Y .00833256 -.00629628 .01601738 -.08658105 -.00342166 Z .06525829 .00929284 -.09789901 -.01747439 .02024559 3 C X .02747481 -.00665952 -.00688570 .03508099 .00320900 Y .00896670 -.00701090 .00870907 -.04888771 -.00131980 Z .10840793 -.10911639 -.10118917 -.02273234 .04383273 4 C X .02791921 -.00579334 -.00297096 .02443696 .00218397 Y .01021503 -.00918437 -.00513954 .02663043 .00223250 Z .14442050 -.09622892 .01631258 .00057521 -.00222336 5 C X .02651137 -.00208932 .00968865 -.03708679 -.00016564 Y .01070406 -.01084629 -.00949228 .04608816 .00319590 Z .13833592 .03590871 .11327968 .02348755 -.04053896 6 C X .02485786 .00095863 .01688855 -.08290115 -.00174633 Y .01016501 -.00977176 -.00055263 .00154673 .00007776 Z .09616050 .15293883 .01603662 .00083671 .01939625 7 C X .02445336 .00058690 .01120889 -.05671436 -.00045761 Y .00891247 -.00749520 .01310504 -.07067364 -.00343714 Z .05996224 .13946019 -.09910051 -.02291005 .04712929 8 H X .02330324 .00323951 .01643499 -.08668488 .00137020 Y .00854123 -.00688131 .01954186 -.10306089 -.00284209 Z .02807184 .22969121 -.13895931 -.03286106 .05123265 9 H X .02375529 .00375239 .02711193 -.13605016 -.00512123 Y .01048993 -.01117644 -.00371230 .01750579 .00105617 Z .09123262 .25375599 .05243896 .00722761 .02097664 10 H X .02675742 -.00168625 .01321107 -.04823138 -.00127618 Y .01174723 -.01247841 -.01884173 .09280870 .00552759 Z .16611483 .04581423 .24235699 .05239578 -.09886648 11 H X .02905592 -.00824782 -.01001790 .06659894 .00349856 Y .01068451 -.00992493 -.01201173 .06413776 .00360688 Z .17713795 -.18906855 .05336153 .00651390 -.01689409 12 H X .02872193 -.00955221 -.01688327 .08825589 .00660453 Y .00866632 -.00599939 .01154304 -.06423286 -.00233222 Z .11379046 -.21254554 -.13996134 -.03144983 .06351597 13 C X .02670946 -.00052159 -.03011132 .12286535 .00083187 Y .00703013 -.00112468 -.02465203 .10842634 .00530410 Z .01133913 -.01373030 .03966711 .00395271 -.01077649 14 H X .04387997 .02704625 -.18114078 .19021600 -.34687837 Y .01301268 .00963107 -.16598500 .06458558 -.29017315 Z .01725937 -.00321779 -.06734580 -.01236581 -.23813686 15 H X .02652494 -.00102212 -.02124748 .06655815 -.01331790 Y .00611249 -.00059123 -.04202772 .24954243 .05124506 Z -.01098558 -.04592564 .26023693 .02556724 .53234964 16 H X .01044332 -.02486162 .08345013 .22472662 .36240188 Y .00191920 -.01101902 .10589944 .11722220 .25795029 Z .01745326 -.00326190 -.08158380 -.01449661 -.26216070 17 H X .00261393 -.01318455 .11224384 -.04703184 -.03045754 Y -.00404426 .00190852 .13307848 .04179056 -.06784795 Z .01309361 .00191570 .16374235 .05357734 -.10668724 18 H X .04595699 .00078024 -.07237916 -.10058862 .01691741 Y .01552996 -.00684824 -.10540036 -.03122219 .05560610 Z .01125860 .00286943 .18565487 .05608871 -.11818493 TRANS. SAYVETZ X 2.76967324 -.27608023 -.00827951 .07502496 -.00206178 Y .93601640 -.71408859 .02319365 -.03524229 -.00092519 Z 8.40275584 1.50667709 -.00986787 .00006638 .00788976 TOTAL 8.89682653 1.69003510 .02653056 .08289010 .00820702 ROT. SAYVETZ X -1.97516340 17.02668275 -.00821000 .00319654 -.28512125 Y-16.98258701 -2.08955594 -.07432621 -.00021688 .09449795 Z .68038874 -1.70860587 -.10410726 .17796164 .02590299 TOTAL 17.11059498 17.23930113 .12817999 .17799047 .30148791 11 12 13 14 15 FREQUENCY: 435.15 460.62 529.38 592.12 689.89 REDUCED MASS: 3.70266 2.81109 2.65322 3.70872 6.43507 IR INTENSITY: .02757 .00014 .33117 .00803 .00260 1 C X .07623568 -.00000127 -.01927203 .12265158 .00163468 Y -.06457268 -.00031117 -.01005456 .11876797 .00298275 Z .00145463 -.00159610 .00937145 -.00810437 .00083202 2 C X -.00503152 -.00010897 -.00724343 .09332805 -.01333457 Y .06668790 -.00039478 -.00192041 -.00383348 .05511177 Z .00642928 -.00122435 .16891629 .01885167 .00032047 3 C X -.07255156 -.00156497 .00218648 .01857115 .07331591 Y .03551705 .00060840 .00757197 -.08552135 .10037772 Z -.00447130 -.11918780 -.02621994 .00108208 -.00063026 4 C X -.08171011 .00181162 .00456881 -.00327129 .12098886 Y -.02467853 -.00033279 .00667087 -.05479313 -.07060506 Z -.00309808 .12227986 -.07560302 -.00934823 -.00162951 5 C X -.06397113 -.00003455 .01650461 -.10582163 .01010796 Y -.03297227 .00011381 .00234783 -.01354158 -.05463445 Z .00788715 -.00282933 .11538093 .01434130 -.00075670 6 C X -.01280343 -.00190255 .00767658 -.06101743 -.07871369 Y .01833375 .00057937 -.00323451 .02679628 -.11604178 Z -.00361712 -.11827618 -.07863900 -.00856183 .00073875 7 C X -.02379992 .00158359 .00476368 -.02761340 -.10853310 Y .07703661 -.00075770 -.00361345 .00671972 .06101186 Z -.00479356 .12322600 -.02584273 .00244918 .00152559 8 H X -.00850651 .00373499 .01054039 -.10741946 -.05880497 Y .09014973 -.00151360 .00414743 -.06749104 .10404883 Z -.01276835 .27391007 -.16747370 -.01533905 .00094007 9 H X .04862732 -.00404405 -.00079374 -.02070116 -.01745109 Y -.00000829 .00166434 -.00026841 .01396002 -.13659781 Z -.00944245 -.27258076 -.23269368 -.03347539 .00036770 10 H X -.05694559 -.00020540 .01784212 -.11207908 -.02704424 Y -.06886156 .00033588 .00162984 .00544046 .10841284 Z .01643967 -.01380321 .21647761 .02037326 .00036948 11 H X -.09976922 .00364388 -.00349646 .06601543 .07278942 Y -.03875532 -.00088179 .00165480 .00920023 -.11465279 Z -.00840072 .27159877 -.23785654 -.03541683 -.00048796 12 H X -.14578398 -.00321529 .00901954 -.03734338 .01145839 Y .05834229 .00115680 .00549006 -.06692503 .11663864 Z -.01136665 -.26952299 -.18587644 -.01952313 .00048190 13 C X .14917180 .00025489 -.00766094 -.01338997 -.00471755 Y -.05769104 .00046354 .00272178 .01002129 .01201863 Z .00379635 -.00052993 -.01111401 -.00125216 -.00070835 14 H X .20029164 -.01002553 -.00550940 -.16445578 -.00341643 Y -.07681417 -.01139739 -.04336864 .02656570 .01080372 Z .00025755 -.00900504 -.03848754 -.01329906 -.00148222 15 H X .11055239 -.00067304 -.01401707 .07571436 -.00648631 Y .04027170 .00309454 .01935426 -.22034775 .01725608 Z .01129190 .02251010 .01205428 .02296800 .00036053 16 H X .21930376 .01195691 .01142585 -.16012539 -.00215614 Y -.05709286 .01068256 .03988557 .03322455 .01186705 Z -.00535233 -.01045040 -.04451599 -.00503259 -.00056043 17 H X .10280607 -.00581831 -.14436692 .10056740 .00600142 Y -.08721102 -.00555726 -.15192567 .09796891 .00582211 Z -.00798876 -.00603203 -.10158600 -.02417014 .00307357 18 H X .12498572 .00578076 .09282061 .12088694 .00770962 Y -.05479541 .00383922 .11469964 .12535773 .00131274 Z -.01573948 -.00665171 -.12609020 -.01471096 .00149705 TRANS. SAYVETZ X .08591713 .00159723 -.00845749 .04043488 -.00855445 Y .01563040 .00105865 -.00289498 .01200569 .00854620 Z -.00035838 .00216214 .00186175 -.00505455 .00089950 TOTAL .08732807 .00288907 .00913105 .04248134 .01212540 ROT. SAYVETZ X -.01506927 -.00279694 -.05977417 .00296514 -.00252948 Y .00968755 .00574452 .01958762 -.00124510 .00182317 Z .03252833 .00687220 .01089384 -.09156886 .01394026 TOTAL .03713521 .00938347 .06383809 .09162532 .01428471 16 17 18 19 20 FREQUENCY: 789.44 820.05 824.70 901.88 985.28 REDUCED MASS: 2.41616 1.21259 3.36430 1.33259 1.24816 IR INTENSITY: .29885 1.60092 .14683 .98768 .00008 1 C X -.00204541 -.02404343 -.07635433 .00308054 .00017354 Y .00226794 -.01876472 -.07972269 -.00380945 -.00014672 Z .04024202 .05994455 -.01405083 -.06009300 -.00005372 2 C X .00383390 .01593692 .04608363 .00220164 .00028860 Y .00010742 .00367658 .00959927 -.00128915 -.00043354 Z .09153137 .00372696 -.00552492 .10800229 .00553877 3 C X .00139989 .01515497 .04564297 -.00161740 -.00126087 Y -.00387290 -.02392489 -.06960284 .00201013 .00063339 Z -.08312446 -.02988689 .00949304 -.03302365 -.07193294 4 C X .00404256 .01927478 .05893214 -.00189457 -.00075651 Y -.00393942 -.02579679 -.07874281 .00156035 .00052141 Z .10049101 -.03642390 .00762072 -.00907534 -.06437297 5 C X -.00465977 -.02610665 -.07874098 -.00063591 .00027607 Y .00020713 -.00612099 -.02256641 -.00044168 -.00022406 Z -.08883246 -.03388308 .01331657 -.05974790 .00330960 6 C X .00166404 .00731471 .02757955 -.00072435 .00067624 Y .00310116 .03338535 .10638251 -.00058736 -.00023114 Z .10140744 -.03670536 .00915284 -.01156885 .06438524 7 C X -.00052800 .00366700 .01312772 .00002508 .00087629 Y .00221969 .03044265 .10286243 .00026432 -.00017505 Z -.08780426 -.02827440 .01081052 -.03002870 .06329818 8 H X -.00662380 -.00757646 -.02811119 .00178725 -.00598005 Y .00013380 .01739215 .07337140 .00132727 .00154533 Z -.28219590 .27952173 -.07606008 .00362108 -.44467057 9 H X .00519013 .05212200 .15855879 .00262976 -.00537454 Y .00187350 .02065361 .07116690 -.00202959 .00218632 Z .11797179 .34076094 -.10737701 .28643772 -.43137239 10 H X -.00702168 -.02050476 -.07739779 .00409208 .00005427 Y .00177603 -.00982594 -.03240415 -.00354854 -.00018615 Z -.28753945 .38600700 -.11016065 .30957636 -.01646231 11 H X .00841675 .05369205 .14631948 -.00009938 .00516523 Y .00003794 -.00170549 .00003086 -.00151284 -.00249915 Z .10751659 .33774102 -.10548585 .28322079 .43350681 12 H X -.00337049 -.00027591 -.01446653 -.00057170 .00523028 Y -.00233239 -.02050815 -.05286015 .00183311 -.00241584 Z -.29418729 .27796356 -.07412892 .00005452 .45973976 13 C X -.00215902 -.01539914 -.04619277 .00125507 .00015073 Y .00183721 .00740967 .01590476 -.00206090 .00025141 Z .00410477 .00918692 -.00611020 -.03265621 .00045162 14 H X .05153822 .13522804 .03193858 -.20763081 -.00165927 Y -.07712582 -.16112013 .06022382 .26038241 .00089754 Z -.03666330 -.07259956 .03104650 .09978801 -.00003999 15 H X .00016230 -.03284736 -.11995438 -.00039982 .00140339 Y -.00516359 .05003292 .20563505 .00526533 -.00307290 Z -.04157270 -.08141079 .00914267 .14474680 -.00999917 16 H X -.05765868 -.09737449 .11414707 .19392481 -.00130085 Y .07232157 .15189955 -.04879394 -.23691202 -.00131413 Z -.05019141 -.10526163 .03388096 .14924465 .00147454 17 H X -.06927171 -.05370607 -.05654102 -.11679440 -.00432661 Y -.15256235 -.28175735 .02056132 .29207173 -.00037802 Z -.06743914 -.10439984 .05151524 .09581361 .00059197 18 H X .05879288 .00854580 -.07753601 .10466171 .00171701 Y .13623516 .21480935 -.15892928 -.26380482 .00316134 Z -.09426601 -.15702577 .05604449 .15348833 -.00095253 TRANS. SAYVETZ X -.00142318 -.01281541 -.04150572 .00173665 -.00002187 Y -.00186146 -.01660463 -.05154763 .00124247 .00025656 Z .00035230 .00213192 .00262838 -.00036358 -.00076234 TOTAL .00236951 .02108302 .06623286 .00216607 .00080466 ROT. SAYVETZ X -.03095198 -.05028291 .01297042 .05616068 .00219484 Y .00175618 -.00151530 -.00283208 .01109712 .00143112 Z -.00039854 .00105717 .00623891 .00346099 .00125045 TOTAL .03100433 .05031684 .01466890 .05735108 .00290328 21 22 23 24 25 FREQUENCY: 1060.50 1065.03 1099.57 1132.34 1139.28 REDUCED MASS: 1.34270 2.63608 4.46809 2.33844 1.38784 IR INTENSITY: .06386 .07102 .00136 .09732 .00013 1 C X -.00098344 -.08747836 .05336309 .03123934 -.00038200 Y .00064937 .08096303 -.02575530 -.02124864 .00138995 Z -.00880073 -.00770485 .00214668 .00180317 .00096374 2 C X -.00137376 -.06444964 .01889194 -.01058255 -.00048786 Y -.00007579 -.01488960 .01275559 -.00236711 .00109341 Z -.03843077 -.00093993 .00264724 .00035458 -.00227036 3 C X .00049754 -.02155479 -.04585637 -.03157737 .00057054 Y -.00252390 -.06052081 -.13177403 .07189789 -.00128815 Z .07897955 -.00007451 -.00184079 .00064004 .08006005 4 C X .00000257 .04763201 -.02829356 .03808159 -.00037258 Y -.00060127 -.04407011 .00524142 -.12328498 -.00062436 Z -.00885094 -.00080505 .00042077 -.00086402 -.08197820 5 C X .00179298 .06333546 .15204106 .05784423 -.00008302 Y .00095202 .01452874 .04300358 .01706214 .00118713 Z -.08213679 .00003779 -.00032589 -.00042165 -.00106055 6 C X .00040946 .01420215 -.01020423 -.00817593 .00063635 Y .00089530 .05306385 -.02250968 .12704343 -.00061782 Z -.00973919 -.00029155 -.00000575 .00057571 .07879904 7 C X -.00120427 -.04426339 -.10354599 -.00751233 -.00014512 Y .00162971 .05191989 .08333708 -.08186966 -.00041235 Z .08677770 .00081409 .00007643 -.00021640 -.07451404 8 H X -.00873787 -.04296634 -.11566956 -.16349678 .00724755 Y .00380215 .06309306 .07842092 -.22567884 -.00114546 Z -.47916282 .00428281 .00880664 .00054413 .39566800 9 H X .00137729 .02124306 -.06252345 -.22777511 -.00788878 Y .00080114 .05887426 .00016955 .20446919 .00244104 Z .04299814 .00022347 .00292123 .00437848 -.41960017 10 H X .00906647 .06758691 .16202966 .07101386 -.00069105 Y -.00231873 .03193354 .04795610 .01714957 .00460821 Z .48734898 -.00374604 -.01017024 -.00103734 .00924696 11 H X -.00017751 .05318107 -.05688908 -.14670223 .00653212 Y -.00204424 -.04864046 -.03007891 -.30007288 -.00330580 Z .05297435 -.00190840 .00188557 -.00152546 .43468851 12 H X -.00538990 -.02948255 -.06612572 -.24170305 -.00740865 Y .00025108 -.06417809 -.12989413 .13394251 .00206100 Z -.43610744 .00118330 .00803679 .00465232 -.41659213 13 C X -.00095233 .11317151 -.04659829 -.01582737 -.00030580 Y -.00026765 -.06668694 .02617045 .02323623 -.00139766 Z .02065232 .00774500 -.00359084 -.00251439 -.00103935 14 H X .07689493 -.05680568 .03377992 -.01916900 .00454399 Y -.09207941 -.06649019 .02675223 .02635596 .00065537 Z -.02652847 -.00871692 .00448674 -.00259865 .00166972 15 H X -.00279372 .21492212 -.09656787 -.01917077 -.00275902 Y .00363707 -.32750517 .15545586 .03109790 .00522937 Z -.06243557 .03164818 -.01213518 -.00040606 .00872558 16 H X -.06265350 -.05553732 .03619470 -.01723780 .00325818 Y .08041315 -.07115449 .02602419 .02516987 -.00228388 Z -.04348544 .02022125 -.00777622 -.00224502 -.00006227 17 H X .12529097 -.22288219 .12954318 .05614860 -.00005497 Y -.01624064 .11887514 -.04749911 -.02595952 -.00002182 Z .00530933 -.01516680 .00607936 .00439432 -.00123080 18 H X -.11133283 -.22121270 .12922652 .05674700 .00406295 Y .01526427 .11756872 -.04855184 -.02829124 -.00044612 Z .00056169 -.00887741 .00497796 .00236397 -.00022600 TRANS. SAYVETZ X -.00002210 -.02694211 -.02870228 -.01456665 .00006207 Y -.00068736 -.01739513 -.03499944 -.01729547 -.00018531 Z -.00070144 .00466502 .00150270 .00087183 -.00009251 TOTAL .00098233 .03240725 .04528841 .02262920 .00021622 ROT. SAYVETZ X -.00919790 .00537347 -.00114132 .00066940 .00082207 Y -.00341338 .00484000 -.01154829 -.00577593 .00097324 Z -.00432669 -.14078555 -.04411006 -.04464887 -.00018557 TOTAL .01072253 .14097117 .04561100 .04502589 .00128741 26 27 28 29 30 FREQUENCY: 1154.74 1156.72 1216.74 1238.95 1276.20 REDUCED MASS: 1.87814 1.35503 1.69634 1.57966 1.83906 IR INTENSITY: .08429 .00477 .06456 .01019 .01235 1 C X -.03385254 .00012295 -.01897154 .00091217 .01522040 Y .10080937 .00026117 .09089681 .00770106 -.02300667 Z -.00367542 .00610342 -.01262314 .12892749 -.00506627 2 C X -.01349381 .00001777 .00204483 -.00604332 -.07588562 Y .05928474 .00068594 -.00513141 .00526820 .05021665 Z .00019073 -.00013270 .00735841 -.08994893 .00499479 3 C X -.03114875 -.00111457 .08267698 .00953792 .04577814 Y -.04483141 -.00083053 .02840935 -.00212999 -.02616273 Z -.00102808 -.03433598 -.00384098 .02543997 -.00215943 4 C X .04136159 .00130041 -.05068799 -.00538630 -.03896686 Y -.03896171 -.00072533 .00993658 -.00140039 -.06313652 Z -.00036416 .07718243 .00113490 -.00311079 .00034736 5 C X -.01608209 -.00078065 .00613232 -.00065724 -.03995709 Y .05767948 .00125487 -.03584641 .00115863 .09512671 Z .00119984 -.09221577 -.00023826 -.00157427 .00105441 6 C X -.02323346 .00058255 .04053389 .00675429 .09288412 Y -.03573041 -.00102714 .03876463 .00135544 -.01832061 Z -.00142906 .07977567 .00038888 -.00236681 -.00131488 7 C X .06023816 .00000435 -.08606692 -.00855374 -.03450219 Y -.04506599 .00006511 -.01951550 -.00495135 -.04436136 Z .00057233 -.03491777 -.00153756 .02708497 -.00040207 8 H X .15531973 .00463988 -.27041655 -.02528764 -.01309510 Y .03371570 .00044972 -.18339385 -.01774387 -.02375503 Z -.01004501 .20666269 .01505562 -.11345312 .00388020 9 H X -.15933229 -.00761721 .15283094 .02030733 .36694349 Y -.00121408 .00199314 .01199751 -.00229644 -.10270497 Z .01052325 -.44222170 -.00456922 .00289095 -.00456545 10 H X -.06611917 .00580438 .06961336 .00335012 -.12603142 Y .27503081 .00108951 -.31174681 -.01568701 .46330776 Z -.00130747 .49676113 -.00267293 .01178241 .00358391 11 H X .12292056 -.00372205 -.16394669 -.01101545 -.16140772 Y .02694611 .00315588 -.08377634 -.00595394 -.17596091 Z -.00370676 -.42896951 .00086702 -.00326342 .00178261 12 H X -.17309642 -.00016983 .34288235 .03884897 .17842162 Y -.00729004 -.00166640 -.04500441 -.01068508 -.06917352 Z .00885097 .20395775 .00662974 -.09215685 .00231867 13 C X -.02236147 .00018185 -.01707724 .00234938 .00902864 Y -.09667802 -.00034576 -.07141872 -.00318329 .02971180 Z .00394242 -.00644396 .00896861 -.08004481 .00179991 14 H X .25785846 -.01677666 .20414182 -.19851675 -.05334087 Y -.09229804 .02290361 -.09053134 .26726361 .01668573 Z .04692011 .00610646 .02896302 .06132932 -.01517217 15 H X -.16569315 -.00010330 -.12241944 -.00064360 .04699774 Y .29143600 .00067368 .21611621 .00763628 -.07129787 Z -.02197163 .01691480 -.02369069 .14912022 .00000708 16 H X .27611172 .01561837 .18471503 .18210543 -.07070702 Y -.11909571 -.02064296 -.06787243 -.24587696 .04178868 Z -.00867780 .00987158 -.01613908 .11239739 -.00034928 17 H X .08897347 -.03109633 .06407468 -.34300915 .08695480 Y .05324564 -.00726320 .07364622 -.20826249 -.02603406 Z -.01017982 -.00417123 -.00845046 -.07194690 .00928179 18 H X .13290702 .02949107 .03901574 .34650658 .06044975 Y .06585507 .00687762 .05812094 .18493268 -.05440906 Z -.00542315 -.00551283 .00690005 -.10754723 .01204645 TRANS. SAYVETZ X .01065811 -.00018642 .00741954 -.00029725 .00084604 Y .00852269 -.00031025 .00739411 -.00121884 -.00075808 Z -.00207511 .00004816 -.00175396 .00163660 .00395998 TOTAL .01380353 .00036514 .01062068 .00206213 .00411970 ROT. SAYVETZ X -.00844413 .00025136 .00183053 .00237045 .00048713 Y -.01706666 .00155478 -.01498590 .01382209 .00564077 Z -.08875141 -.00128978 .03894774 .01123524 .00460499 TOTAL .09077107 .00203569 .04177145 .01796941 .00729804 31 32 33 34 35 FREQUENCY: 1317.47 1329.36 1380.32 1424.54 1478.38 REDUCED MASS: 1.76218 1.19219 2.70866 1.14596 1.43704 IR INTENSITY: .00164 .00878 .01052 .00125 .11537 1 C X -.05425428 .02356333 -.05900924 -.00590377 -.08492051 Y -.00409173 .00101989 -.03184738 .00466358 -.00899116 Z .00263360 -.00132076 -.00284720 .04027190 -.00168999 2 C X .15237014 -.07973707 .05902735 .00173559 .00909207 Y -.01165081 .00569242 .13469483 .00088783 .07377609 Z -.00492305 .00216759 -.00158626 .03767401 .00253813 3 C X .02164828 .04157573 .09373324 .00622088 -.05863019 Y .01002215 -.02154018 -.02709728 .00049151 -.00707979 Z .00038174 -.00104621 -.00141870 -.00641368 .00026570 4 C X -.05855241 -.00781713 -.07441206 -.00357611 .01217694 Y .00724976 -.03887590 -.03942492 -.00243109 .00370297 Z .00093257 -.00008763 .00075237 .00034256 -.00020082 5 C X .01597131 -.01356142 -.00997944 -.00188495 .01623820 Y .01102371 -.00741224 .06722533 .00481794 -.05566095 Z -.00013474 .00023265 .00045172 .00037201 -.00047783 6 C X -.05335981 -.02769310 .04946226 .00406220 -.02167200 Y -.02812492 .02781684 -.05050286 -.00133675 -.01263479 Z .00048263 .00044779 -.00083329 -.00069291 .00016323 7 C X .04663873 .02994028 -.03793205 -.00400568 .06500186 Y .04235397 .02176459 -.05005298 -.00177236 .02586681 Z .00020072 -.00043293 .00066750 -.00477918 -.00111199 8 H X .00080638 .37324281 -.01160211 .01728944 -.36006084 Y -.00490575 .33704855 -.03430848 .01742684 -.36527562 Z -.00267651 -.00288663 -.00087362 .01823007 .00448062 9 H X -.10158220 -.44512961 -.35124440 -.00955895 -.16741290 Y -.01856284 .15555745 .06594191 .00278553 .02825640 Z .00088323 .00661947 .00425272 .00438676 .00243419 10 H X -.04992517 .01751295 .06843634 .00193548 -.03474034 Y .29714485 -.13784815 -.28266121 -.01273337 .16794914 Z .00185097 -.00101618 -.00211197 -.00366376 .00137021 11 H X -.46120478 -.15815351 .11989187 -.00004467 .11137615 Y -.35057033 -.17591500 .14076904 .00092338 .09059258 Z .00291515 .00090531 -.00025267 .00762281 -.00059836 12 H X .06823677 .47637335 -.17146033 -.01983916 .37203833 Y .00570122 -.15586175 .05720717 .00870015 -.14127288 Z -.00420732 -.00456413 .00150864 .01494354 -.00378129 13 C X .00775020 -.00395914 .02571927 .00276687 .03826117 Y -.02246073 .01355430 .01153747 -.00736821 .01841287 Z .00066451 .00034110 .00453695 -.08726962 -.00232544 14 H X .01040442 -.01085935 -.05341472 -.13539089 -.09919493 Y -.02294967 .01353671 -.01454078 .22098516 -.00283853 Z .00222896 -.00119392 -.02045730 .03317410 -.03266541 15 H X -.00156768 .01358897 .06058331 -.00132461 .06234489 Y -.00283147 -.03084513 -.08668863 .00644674 -.05117244 Z .00210212 -.00357974 .00116598 .11594081 .01220135 16 H X .01485434 -.01324969 -.07103283 .12914110 -.10072505 Y -.03112360 .02086540 .01235722 -.21274959 -.00502631 Z .00591116 -.00457156 .01161497 .07282858 .03028630 17 H X -.20242364 .09523396 -.08146175 .56301264 .26481806 Y .03779762 -.02657809 .00778880 -.23028012 -.07996780 Z -.00114061 -.00316494 .01869069 .01821185 .02607409 18 H X -.20048632 .10003532 -.05950476 -.53812571 .23610988 Y .04570774 -.03029089 -.03037721 .22232813 -.08210017 Z -.01246070 .01049316 -.00698864 -.03650050 -.00418049 TRANS. SAYVETZ X .00843636 -.00015665 .00419246 .00013056 -.00664946 Y .00691569 -.00633165 .00858705 -.00055129 .00439942 Z -.00177377 .00063672 .00327718 .00115372 .00183178 TOTAL .01105193 .00636551 .01010218 .00128532 .00818081 ROT. SAYVETZ X -.00017237 .00071129 -.00124724 -.00007392 -.00131333 Y .00287547 -.00099683 .01093711 .00007447 .01038082 Z -.01457680 .00115868 -.00520472 .00490232 -.05137163 TOTAL .01485871 .00168587 .01217642 .00490344 .05242643 36 37 38 39 40 FREQUENCY: 1526.32 1575.60 1607.67 1645.93 1657.73 REDUCED MASS: 1.37308 1.22047 1.94511 1.09864 1.10624 IR INTENSITY: .07758 .15564 .22414 .18127 .19747 1 C X -.11829388 -.00288525 -.03840370 -.02174963 .00230854 Y .02883948 .00263983 .03847540 -.07229056 -.00776361 Z -.00324663 -.00043166 -.00171262 .00703378 -.01129139 2 C X .02492325 -.00541885 .02762225 .01284256 -.02821842 Y -.03399309 .00763002 -.09736946 -.01049673 -.00578346 Z .00001327 .00032005 -.00117584 .00036005 .00059630 3 C X .03119686 -.00076600 .04635372 -.00312025 .01923538 Y -.01643581 -.00850093 .04320935 .01034549 -.01845533 Z -.00069903 -.00017571 -.00040815 .00019058 -.00022824 4 C X .02682312 .01575620 -.08254656 -.01454276 .02010319 Y .03426766 .00518596 -.01282541 -.00822372 .03132718 Z -.00027236 -.00017086 .00086519 .00020939 -.00018156 5 C X -.00798115 -.00518402 .01647466 .01072292 -.02142666 Y .02953242 .01676926 -.08311076 -.01349761 -.00976477 Z .00023112 .00014316 -.00059890 -.00020539 .00011689 6 C X -.04238297 -.01360856 .08419938 -.00150376 .02976724 Y .00647085 -.00172564 .02369523 .01481902 -.01459516 Z .00059400 .00013793 -.00087543 .00006150 -.00054747 7 C X -.00786147 .00546381 -.06351361 -.01852544 .00845218 Y -.01450579 -.00556184 .01825808 -.01466624 .02174529 Z -.00012913 -.00010262 .00088959 -.00012595 .00075717 8 H X .14986044 .02950498 .07368213 .07343901 -.08352379 Y .12801035 .01382232 .15921691 .06982343 -.05607713 Z -.00075056 -.00083659 -.00009119 .00058676 -.01398304 9 H X .21537082 .05832831 -.24680086 .02806812 -.10927721 Y -.07261309 -.02521221 .13740392 .00998520 .02531652 Z -.00303769 -.00076091 .00345962 .00000808 .00253498 10 H X .04781255 .01856016 -.09921732 -.00267113 -.03100149 Y -.21867747 -.08783097 .42143994 .05679493 .00339881 Z -.00133230 -.00062627 .00328527 .00008867 .00053920 11 H X -.20702739 -.04611717 .14911480 .04269744 -.09212770 Y -.17738248 -.05313343 .21386879 .04467458 -.06715066 Z .00177594 .00034098 -.00043036 -.00020830 .00051340 12 H X -.25978178 -.01550621 -.11947317 .03147533 -.10576023 Y .06822600 -.00633555 .10452280 .00242670 .01567814 Z .00485234 .00064067 .00226651 -.00216834 .00230088 13 C X .02596520 .08279881 .01599090 .00456075 -.00783518 Y .02700141 -.08882458 -.01334182 .00108887 -.01341618 Z .00041414 .00984532 .00245784 .00100934 -.05033821 14 H X -.03600524 -.40571116 -.05885766 -.04262055 .47910104 Y -.04458381 .28305053 .04268633 -.05927498 .15595785 Z -.04472583 .14289724 .02420321 -.04095319 .14101665 15 H X .08797594 -.16057767 -.01045087 -.02050989 .00468600 Y -.12991982 .48017560 .05091004 .04649586 -.01688728 Z .00674225 -.05068173 -.00931599 -.01110573 .64589810 16 H X -.03775333 -.38748826 -.05326052 -.03769008 -.37709244 Y -.02977382 .25799288 .04168631 -.05082933 .05992319 Z .04727867 -.21049134 -.03559679 .04756628 -.04155358 17 H X .39566720 .00189100 .12820193 .14218472 .00338953 Y -.11790647 .00243867 -.09602250 .53104143 .06599481 Z .01658055 -.00283987 -.04299454 .36773108 .02831616 18 H X .44165233 .00307533 .16155606 .15289899 .04443595 Y -.12867722 .00216847 -.08644283 .44906837 .01370283 Z .01163721 .00249799 .05888665 -.45278967 -.03836447 TRANS. SAYVETZ X -.00731825 .00275874 -.00197176 -.00564155 -.00062574 Y .00516797 .00526669 .00089806 -.00624265 .00094861 Z .00219034 -.00601035 -.00299867 .01044125 -.00048939 TOTAL .00922292 .00845417 .00369951 .01340960 .00123730 ROT. SAYVETZ X .00237493 -.01121676 .00570120 -.01878790 -.00299076 Y .01115620 -.03162334 -.01245732 .04315433 -.00728618 Z -.03526309 -.02633323 .06478037 .03104380 .01835867 TOTAL .03706193 .04265314 .06621317 .05638261 .01997684 41 42 43 44 45 FREQUENCY: 1659.21 1663.64 1771.36 1799.69 3197.88 REDUCED MASS: 1.75993 1.08801 5.19460 5.31724 1.06256 IR INTENSITY: .56526 .05676 .03176 .28000 1.11531 1 C X -.03015603 -.01501276 -.00999342 .01559595 .01748243 Y .00024745 -.01742789 .01221592 .00275766 .05422611 Z -.00355585 .00536002 .00034484 .00010802 -.03476472 2 C X .07935021 -.01945032 .02531834 -.09446317 -.00099431 Y .01813700 .00306185 -.12455516 -.03548631 -.00000166 Z -.00119845 .00023443 -.00106652 .00141704 -.00018295 3 C X -.04892519 .01538593 -.06249230 .13016152 -.00073430 Y .04789548 -.01748153 .06556576 -.00350366 -.00077302 Z .00085930 -.00034241 .00118926 -.00174983 .00013136 4 C X -.05561820 .01693040 -.00109911 -.10485656 .00057583 Y -.08298142 .02797265 -.08403943 -.05655192 .00015528 Z .00025290 -.00001304 -.00040371 .00102356 .00001786 5 C X .05885292 -.01563757 -.04157807 .05296707 .00016241 Y .02516412 -.01137549 .14637395 .01571485 -.00035776 Z -.00058741 .00011851 .00123143 -.00059214 -.00000929 6 C X -.08309348 .02140646 .06305348 -.10807106 -.00019523 Y .03851738 -.01153250 -.08094951 .00088959 .00024753 Z .00117760 -.00027817 -.00117526 .00135568 -.00000383 7 C X -.01963246 .00809066 .01822531 .11238152 .00036329 Y -.05694192 .01711788 .08726826 .06911198 -.00029420 Z .00029460 -.00016472 .00016450 -.00116864 -.00006809 8 H X .21619689 -.09100566 -.13936695 -.12392173 -.00257345 Y .14451966 -.06978109 -.04204064 -.14565697 .00187316 Z -.00712995 .00477440 .00178572 .00114956 .00000497 9 H X .29238585 -.08620979 -.12540360 .10659268 -.00024385 Y -.06956915 .01913565 -.03876676 -.07059827 -.00149134 Z -.00372094 .00096998 .00145833 -.00149592 .00001285 10 H X .08429660 -.02477829 .03607232 .06609063 -.00125496 Y -.00888241 .00499242 -.20597523 .01371006 -.00053106 Z -.00147159 .00045559 -.00142819 -.00066598 -.00006761 11 H X .24299302 -.07752307 .09779998 .07841044 .00035317 Y .17941802 -.05484880 -.01047325 .11963748 .00019139 Z -.00227920 .00090714 -.00140522 -.00014347 -.00001769 12 H X .27713606 -.08219111 .12705565 -.16142792 .00467426 Y -.04101586 .00873391 .01350042 .08876890 .00904570 Z -.00375778 .00059801 -.00174026 .00289241 -.00082076 13 C X -.01143030 -.03700575 -.00229076 -.00112740 -.01153233 Y -.01604001 -.03245936 -.00309094 -.00058124 .00781762 Z -.01258402 .02001915 .00065707 .00011163 .00586883 14 H X .19598966 .06398938 .00389752 -.00278942 -.01510447 Y .19134134 .41170865 .00295547 -.00139716 -.05017178 Z .14268082 .27773326 .00497858 -.00050742 .08704198 15 H X .04093801 .09955955 -.00455857 -.00518547 .17773115 Y -.12324319 -.32205388 .00536793 .01334014 .07967027 Z .18077556 -.20249756 -.00410651 -.00326248 .00015082 16 H X -.02529218 .38998654 .00953803 .00060160 -.02230899 Y .14810003 .39145455 .00336840 -.00111947 -.12795780 Z -.13684026 -.37698861 -.00597591 .00019752 -.15492873 17 H X -.00679064 .06057602 .05893277 .01929286 -.14022665 Y -.05197542 .05812731 .01992271 .02360877 -.39919322 Z -.02632664 .06360308 .01787040 .01179892 .71449988 18 H X .00302758 .04818000 .07583933 .01941764 -.05807750 Y -.05848283 .05975284 .01805847 .02267953 -.24040015 Z .03579772 -.07167889 -.02246696 -.01619380 -.31063370 TRANS. SAYVETZ X .00338618 -.00057971 .01062221 .02811284 .00405584 Y .00061444 .00569804 -.01044814 -.02832281 -.00243030 Z -.00497735 -.00528261 .00018291 -.00021570 -.01026475 TOTAL .00605126 .00779164 .01490061 .03990688 .01130138 ROT. SAYVETZ X -.00365758 -.01680755 -.00117722 .00007162 .02557246 Y -.02009844 -.03280141 .00076436 .00072687 -.03504214 Z -.07623756 -.01734632 -.02993177 -.03556852 .00952276 TOTAL .07892713 .04073477 .02996467 .03557602 .04441379 46 47 48 49 50 FREQUENCY: 3212.10 3246.31 3288.34 3301.25 3370.79 REDUCED MASS: 1.04148 1.09708 1.09949 1.09927 1.09005 IR INTENSITY: .81977 .43120 1.87696 1.62152 .10989 1 C X .00351619 -.00564586 -.00172078 -.00166451 .00000212 Y .01859584 -.02815856 -.00905850 -.00369236 -.00000861 Z -.01012807 -.07729755 -.02243644 .00776613 .00000164 2 C X -.00071287 .00050648 .00044480 .00050882 -.00052782 Y -.00035373 -.00006619 -.00005065 -.00006333 -.00018809 Z -.00003052 -.00061558 -.00008247 -.00001324 .00000236 3 C X .00012887 .00040125 .00015058 .00017140 -.00140005 Y -.00010960 .00069621 .00038535 .00030194 -.00652714 Z .00002073 .00042873 .00012705 -.00004292 -.00003370 4 C X .00024349 -.00019729 -.00009939 -.00010270 -.01259648 Y -.00012308 -.00006503 -.00000250 -.00002963 .01125979 Z -.00000028 .00011280 .00002607 -.00000248 .00024930 5 C X .00009979 -.00005311 -.00013708 -.00017422 .04768649 Y -.00007985 .00015597 .00005027 .00005469 .01268578 Z -.00000515 .00000041 -.00001360 .00001412 -.00058059 6 C X -.00002279 .00011205 .00001123 .00000590 -.01930447 Y .00021033 -.00010299 -.00026198 -.00027276 -.05962306 Z .00000081 -.00001688 -.00000444 -.00000596 .00004594 7 C X -.00091670 .00005573 -.00084148 -.00095491 -.00653021 Y .00099437 -.00008912 .00079291 .00095003 .01124028 Z .00001704 -.00022429 .00013664 -.00007951 .00010473 8 H X .01003271 -.00111654 .00962922 .01210994 .10686141 Y -.01168355 .00165536 -.00903984 -.01075548 -.12086982 Z .00005491 .00025756 -.00049022 .00037967 -.00188703 9 H X .00019001 .00001842 .00103282 .00123270 .20876056 Y -.00036652 .00039550 .00342949 .00383724 .68364511 Z .00001418 -.00003134 .00006675 -.00003377 .00094987 10 H X -.00043077 .00029284 .00098986 .00151382 -.55467411 Y -.00008822 .00016859 .00033534 .00047295 -.12913906 Z -.00001086 -.00036576 -.00014320 .00004593 .00594774 11 H X -.00082131 -.00040100 -.00002029 -.00004207 .13889299 Y .00144959 .00019982 -.00010952 .00002327 -.15166649 Z .00002537 -.00013158 -.00008600 .00005740 -.00251958 12 H X .00075066 -.00327163 -.00162395 -.00126750 .02344107 Y .00254454 -.00762179 -.00438769 -.00333745 .07920503 Z -.00020120 -.00270570 -.00083101 .00023881 .00014700 13 C X .02273049 .00650326 -.03404929 -.05771155 .00027861 Y -.04365212 .00542612 -.02767015 -.04615502 .00036742 Z -.00734510 .02298663 -.07120056 .04502937 .00011769 14 H X .07130027 .02783415 -.07223330 .07219881 -.00026153 Y .24518050 .09079485 -.24576019 .31796319 -.00100514 Z -.43685783 -.14841859 .38565990 -.55143586 .00196923 15 H X -.38800753 -.09096848 .43013329 .64421965 -.00376569 Y -.16803227 -.03773505 .17092887 .25737300 -.00179712 Z .00062872 .00815121 -.02274916 .00610715 .00008463 16 H X .06585666 -.01760781 .05194312 -.01773378 -.00055387 Y .41657457 -.11395473 .40773708 -.02391018 -.00276623 Z .51477800 -.13629385 .48365358 -.00053973 -.00336761 17 H X -.04112530 -.06970415 -.01715861 .01378019 -.00005138 Y -.12102922 -.20215714 -.05626801 .04857588 .00008288 Z .21517280 .31508487 .08713038 -.08092853 -.00011114 18 H X -.01911393 .13275813 .03540483 -.00197084 .00004712 Y -.07906779 .53663823 .15854514 -.00909908 .00019494 Z -.10018722 .61703590 .17973626 -.00846606 .00011582 TRANS. SAYVETZ X -.00292904 -.00214938 .00662829 .01064534 .00935862 Y -.00649861 .00404074 -.00104363 -.00118659 -.01085466 Z -.01471620 .00218033 -.00072466 -.00755443 .00022773 TOTAL .01635169 .00506964 .00674896 .01310727 .01433385 ROT. SAYVETZ X -.00718589 -.00281552 .00033388 -.01315434 .00246890 Y -.07335888 .00888465 -.00527906 -.04707413 .00024604 Z .03571615 -.01700240 .00186612 -.00133425 -.05420043 TOTAL .08190730 .01938932 .00560913 .04889571 .05425719 51 52 53 54 FREQUENCY: 3387.75 3397.28 3416.72 3423.85 REDUCED MASS: 1.09143 1.09411 1.09714 1.09705 IR INTENSITY: .16204 1.33821 1.42495 .14146 1 C X .00011446 -.00005790 -.00000988 .00009361 Y .00051845 -.00046203 -.00076802 -.00012447 Z .00020254 -.00027918 -.00018780 .00001264 2 C X .00107793 -.00243818 -.00119588 .00221513 Y -.00115619 .00104782 .00275508 .00264782 Z -.00001270 .00003575 .00002288 -.00001644 3 C X .00836146 -.01641775 -.01544665 .00593970 Y .03360814 -.05646339 -.04045981 .01651305 Z .00014346 -.00021116 -.00008980 .00004954 4 C X .03225112 -.00800726 .04145059 -.01736451 Y -.03451048 .01564809 -.04382626 .01906450 Z -.00066333 .00021073 -.00083624 .00035226 5 C X -.03639379 -.04982050 .02381139 -.01881582 Y -.00431356 -.01049544 .00818150 -.00392114 Z .00046697 .00061013 -.00027445 .00023565 6 C X -.01065355 -.00458528 -.00293939 -.00965349 Y -.04313683 -.02542086 -.00058277 -.02578746 Z -.00001820 -.00003609 .00003354 .00002476 7 C X -.00827711 -.00655829 .02335152 .04871505 Y .01218798 .00985556 -.02630774 -.05395288 Z .00013653 .00010173 -.00036245 -.00074001 8 H X .11780835 .09221307 -.27049758 -.55080415 Y -.13213799 -.10483003 .29705846 .60466410 Z -.00209353 -.00163168 .00473820 .00958537 9 H X .13993509 .07761210 .00695400 .08349039 Y .46694165 .26526681 .01329183 .26957544 Z .00067249 .00040660 -.00003492 .00032491 10 H X .39606485 .54021004 -.25508131 .19402085 Y .08739831 .12311099 -.06177941 .04401009 Z -.00428363 -.00589229 .00273137 -.00208851 11 H X -.37202219 .12722411 -.44617459 .18753156 Y .41055978 -.14763066 .49247157 -.20781720 Z .00679456 -.00236143 .00817935 -.00344951 12 H X -.11664430 .19494905 .14105571 -.05569638 Y -.39370031 .65408583 .46011511 -.18404844 Z -.00075543 .00123884 .00080806 -.00037262 13 C X .00035207 .00019418 -.00036965 -.00045271 Y .00055876 .00025048 -.00066815 -.00124509 Z .00011047 .00007151 -.00017177 -.00030057 14 H X -.00029686 -.00033959 .00044494 .00166114 Y -.00206924 -.00039451 .00268246 .00500348 Z .00375202 .00107071 -.00489135 -.00919291 15 H X -.00550388 -.00137611 .00677329 .00606996 Y -.00233486 -.00113222 .00290036 .00377572 Z .00007246 .00006177 -.00013940 -.00026967 16 H X -.00046688 -.00059502 .00090386 .00263009 Y -.00425698 -.00132628 .00589913 .01075339 Z -.00505398 -.00189793 .00687515 .01269782 17 H X -.00120905 .00202952 .00124744 -.00199424 Y -.00124686 .00093878 .00120408 -.00140463 Z .00289959 -.00279082 -.00334394 .00171944 18 H X -.00184497 .00291163 .00167007 -.00224351 Y -.00432329 .00467075 .00414153 -.00209848 Z -.00538754 .00599159 .00554283 -.00180237 TRANS. SAYVETZ X -.00096971 -.00935548 .00476118 -.00826978 Y -.00677007 .00648558 .00740176 -.01501025 Z .00097946 .00019097 -.00176762 .00262187 TOTAL .00690894 .01138526 .00897661 .01733699 ROT. SAYVETZ X .00326053 .00500955 .00763861 .00371266 Y -.00243520 -.00649563 .00684917 -.00592544 Z .00561140 -.00571452 .03436544 -.00590041 TOTAL .00693174 .00999723 .03586422 .00914929 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) 373.95760 1237.67484 1588.85731 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 4.82164 1.45684 1.13483 1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) .169514 HARTREE/MOLECULE 37203.910877 CM**-1/MOLECULE 106.371426 KCAL/MOL 445.058045 KJ/MOL Q LN Q ELEC. 1.00000E+00 .000000 TRANS. 4.29431E+07 17.575386 ROT. 3.06972E+05 12.634511 VIB. 5.19296E+00 1.647304 TOT. 6.84552E+13 31.857201 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 -31.320 12.472 12.472 117.520 VIB. 453.103 453.103 440.974 72.133 72.133 40.679 TOTAL 460.540 463.019 366.086 97.076 105.391 325.114 E(T)-E(0) = H(T)-H(0) = 8044.891 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 -7.486 2.981 2.981 28.088 VIB. 108.294 108.294 105.395 17.240 17.240 9.723 TOTAL 110.072 110.664 87.497 23.202 25.189 77.704 E(T)-E(0) = H(T)-H(0) = 1922.775 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = .06 TOTAL CPU TIME = 6639.0 ( 110.6 MIN) TOTAL WALL CLOCK TIME= 7614.0 SECONDS, CPU UTILIZATION IS 87.19% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Mar 16 12:11:45 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 6553.572643 + 85.406302 = 6638.978945 1: 0.002512 + 0.006866 = 0.009378 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Tue Mar 16 12:11:48 CDT 2010 Files used on the master node P-Chem-IMac-3.local were: -rw-r--r-- 1 student wheel 44476 Mar 16 10:04 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F05 -rw-r--r-- 1 student wheel 2224960 Mar 16 12:11 /Users/Shared/eB_AM1_AM1_AM1_DZV_maxx_Hessian.F10 0.104u 0.180s 2:06:56.55 0.0% 0+0k 26+11io 0pf+0w