----- GAMESS execution script ----- This job is running on host ehlnx8 at Wed Jun 4 16:41:38 CDT 2003 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1k-blocks Used Available Use% Mounted on sunserv2:/home2 204800000 64633128 139147464 32% /nmnt/home2 cp ret_analogue_hessian.inp .//ret_analogue_hessian.F05 unset echo setenv EXTBAS /dev/null setenv IRCDATA .//ret_analogue_hessian.irc setenv INPUT .//ret_analogue_hessian.F05 setenv PUNCH .//ret_analogue_hessian.dat setenv AOINTS .//ret_analogue_hessian.F08 setenv MOINTS .//ret_analogue_hessian.F09 setenv DICTNRY .//ret_analogue_hessian.F10 setenv DRTFILE .//ret_analogue_hessian.F11 setenv CIVECTR .//ret_analogue_hessian.F12 setenv CASINTS .//ret_analogue_hessian.F13 setenv CIINTS .//ret_analogue_hessian.F14 setenv WORK15 .//ret_analogue_hessian.F15 setenv WORK16 .//ret_analogue_hessian.F16 setenv CSFSAVE .//ret_analogue_hessian.F17 setenv FOCKDER .//ret_analogue_hessian.F18 setenv OVLPDER .//ret_analogue_hessian.F19 setenv DASORT .//ret_analogue_hessian.F20 setenv DFTINTS .//ret_analogue_hessian.F21 setenv DFTGRID .//ret_analogue_hessian.F22 setenv JKFILE .//ret_analogue_hessian.F23 setenv ORDINT .//ret_analogue_hessian.F24 setenv EFPIND .//ret_analogue_hessian.F25 setenv PCMDATA .//ret_analogue_hessian.F26 setenv PCMINTS .//ret_analogue_hessian.F27 setenv MLTPL .//ret_analogue_hessian.F28 setenv MLTPLT .//ret_analogue_hessian.F29 setenv DAFL30 .//ret_analogue_hessian.F30 setenv SOINTX .//ret_analogue_hessian.F31 setenv SOINTY .//ret_analogue_hessian.F32 setenv SOINTZ .//ret_analogue_hessian.F33 setenv SORESC .//ret_analogue_hessian.F34 setenv SIMEN .//ret_analogue_hessian.simen setenv SIMCOR .//ret_analogue_hessian.simcor setenv GCILIST .//ret_analogue_hessian.F37 setenv CIMOHSS .//ret_analogue_hessian.F38 setenv SOCCDAT .//ret_analogue_hessian.F40 setenv AABB41 .//ret_analogue_hessian.F41 setenv BBAA42 .//ret_analogue_hessian.F42 setenv BBBB43 .//ret_analogue_hessian.F43 setenv MCQD50 .//ret_analogue_hessian.F50 setenv MCQD51 .//ret_analogue_hessian.F51 setenv MCQD52 .//ret_analogue_hessian.F52 setenv MCQD53 .//ret_analogue_hessian.F53 setenv MCQD54 .//ret_analogue_hessian.F54 setenv MCQD55 .//ret_analogue_hessian.F55 setenv MCQD56 .//ret_analogue_hessian.F56 setenv MCQD57 .//ret_analogue_hessian.F57 setenv MCQD58 .//ret_analogue_hessian.F58 setenv MCQD59 .//ret_analogue_hessian.F59 setenv MCQD60 .//ret_analogue_hessian.F60 setenv MCQD61 .//ret_analogue_hessian.F61 setenv MCQD62 .//ret_analogue_hessian.F62 setenv MCQD63 .//ret_analogue_hessian.F63 setenv MCQD64 .//ret_analogue_hessian.F64 setenv GVVPT .//ret_analogue_hessian.F69 setenv CCREST .//ret_analogue_hessian.F70 setenv CCDIIS .//ret_analogue_hessian.F71 setenv CCINTS .//ret_analogue_hessian.F72 setenv CCT1AMP .//ret_analogue_hessian.F73 setenv CCT2AMP .//ret_analogue_hessian.F74 setenv CCT3AMP .//ret_analogue_hessian.F75 setenv CCVM .//ret_analogue_hessian.F76 setenv CCVE .//ret_analogue_hessian.F77 unset echo ddikick.x ret_analogue_hessian /usr/local/gamess/ gamess.01.x ./ 1 ehlnx8 Initiating 1 compute processes for job ret_analogue_hessian Executable gamess.01.x will be run from directory /usr/local/gamess/ Working scratch directory on each host will be ./ Running gamess.01.x on ehlnx8 as compute process 0 Running gamess.01.x on ehlnx8 as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 14 JAN 2003 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Wed Jun 4 16:41:40 2003 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! Minimization of retinal analogue INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN COORD=ZMT NZVAR=36 INPUT CARD> ICHARG=1 $END INPUT CARD> $SYSTEM MEMORY=90000000 $END INPUT CARD> $BASIS NGAUSS=6 GBASIS=N31 $END INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=30 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $ELPOT IEPOT=1 WHERE=PDC $END INPUT CARD> $PDC PTSEL=CONNOLLY CONSTR=CHARGE $END INPUT CARD> $DATA INPUT CARD> Minimization of retinal analogue INPUT CARD>C1 INPUT CARD> H INPUT CARD> N 1 0.9958422 INPUT CARD> H 2 0.9973393 1 116.1792654 INPUT CARD> C 2 1.3028603 3 121.9864846 1 -179.9852682 0 INPUT CARD> C 4 1.4062669 3 99.9119292 2 179.9933897 0 INPUT CARD> C 5 1.3604023 4 120.3450969 3 179.9219971 0 INPUT CARD> C 6 1.4380673 5 124.5863507 4 -179.9494208 0 INPUT CARD> C 7 1.3362896 6 121.7073186 5 -179.8926501 0 INPUT CARD> H 4 1.0745427 3 140.8571209 2 -0.0373077 0 INPUT CARD> H 5 1.0730250 4 119.0841299 9 179.9150994 0 INPUT CARD> H 6 1.0778070 5 118.8772889 10 -179.9255061 0 INPUT CARD> H 7 1.0729292 6 117.8142629 11 -179.8703808 0 INPUT CARD> H 8 1.0715692 7 121.3898105 12 -0.0229638 0 INPUT CARD> H 8 1.0741962 7 122.2666365 12 -179.9634883 0 INPUT CARD> $END INPUT CARD> $FORCE PURIFY=.TRUE. PRTIFC=.TRUE. DECOMP=.TRUE. $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,2,3, 1,2,4, 1,4,5, 1,5,6, 1,6,7, INPUT CARD> 1,7,8, 1,4,9, 1,5,10, 1,6,11, 1,7,12, 1,8,13, INPUT CARD> 1,8,14, INPUT CARD> 2,1,2,3, 2,3,2,4, 2,3,4,5, 2,4,5,6, 2,5,6,7, INPUT CARD> 2,6,7,8, 2,3,4,9, 2,4,5,10, 2,5,6,11, INPUT CARD> 2,6,7,12, 2,7,8,13, 2,7,8,14, INPUT CARD> 3,1,3,2,4, 3,2,3,4,5, 3,3,4,5,6, 3,4,5,6,7, INPUT CARD> 3,5,6,7,8, 3,2,3,4,9, 3,9,4,5,10, INPUT CARD> 3,10,5,6,11, 3,11,6,7,12, 3,12,7,8,13 INPUT CARD> 3,12,7,8,14 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 90000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Minimization of retinal analogue THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958422 H 2 0.9973393 1 116.1793 C 2 1.3028603 3 121.9865 1 -179.9853 0 C 4 1.4062669 3 99.9119 2 179.9934 0 C 5 1.3604023 4 120.3451 3 179.9220 0 C 6 1.4380673 5 124.5864 4 -179.9494 0 C 7 1.3362896 6 121.7073 5 -179.8927 0 H 4 1.0745427 3 140.8571 2 -0.0373 0 H 5 1.0730250 4 119.0841 9 179.9151 0 H 6 1.0778070 5 118.8773 10 -179.9255 0 H 7 1.0729292 6 117.8143 11 -179.8704 0 H 8 1.0715692 7 121.3898 12 -0.0230 0 H 8 1.0741962 7 122.2666 12 -179.9635 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 18.816 IYY= 381.941 IZZ= 400.757 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 7.0845052840 -0.9034333070 -0.0017545295 N 7.0 5.5541878871 0.1918098728 -0.0005126663 H 1.0 5.8623944504 2.0511364161 -0.0002951833 C 6.0 3.2807796803 -0.7533354655 0.0002170214 C 6.0 1.0449689470 0.6830618192 0.0016690737 C 6.0 -1.2469184151 -0.4814965406 -0.0005508565 C 6.0 -3.6356589999 0.8142707838 -0.0013104388 C 6.0 -5.8266266133 -0.4412767672 0.0005043803 H 1.0 3.1572467888 -2.7801652990 -0.0009390317 H 1.0 1.1735128057 2.7067030146 0.0054476920 H 1.0 -1.3159092738 -2.5170871058 -0.0020317050 H 1.0 -3.6121886037 2.8416754425 -0.0039241291 H 1.0 -7.6012076951 0.5341073056 0.0001007341 H 1.0 -5.9134538123 -2.4693520459 0.0042184591 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958422 * 1.6919642 * 2.0144119 * 2 N 0.9958422 * 0.0000000 0.9973393 * 1.3028603 * 3 H 1.6919642 * 0.9973393 * 0.0000000 2.0171163 * 4 C 2.0144119 * 1.3028603 * 2.0171163 * 0.0000000 5 C 3.3044133 2.4002951 * 2.6500751 * 1.4062669 * 6 C 4.4144502 3.6165844 3.9936779 2.4002693 * 7 C 5.7452282 4.8742006 5.0685915 3.7528524 8 C 6.8366531 6.0317790 6.3246165 4.8222605 9 H 2.3033185 * 2.0204569 * 2.9300989 * 1.0745427 * 10 H 3.6652150 2.6730019 * 2.5053853 * 2.1438189 * 11 H 4.5265799 3.9079072 4.5025712 2.6053785 * 12 H 5.9973576 5.0492566 5.0311564 4.1138939 13 H 7.8084885 6.9638922 7.1697163 5.7986614 14 H 6.9279605 6.2296685 6.6748833 4.9493962 C C C C 1 H 3.3044133 4.4144502 5.7452282 6.8366531 2 N 2.4002951 * 3.6165844 4.8742006 6.0317790 3 H 2.6500751 * 3.9936779 5.0685915 6.3246165 4 C 1.4062669 * 2.4002693 * 3.7528524 4.8222605 5 C 0.0000000 1.3604023 * 2.4778553 * 3.6846458 6 C 1.3604023 * 0.0000000 1.4380673 * 2.4235709 * 7 C 2.4778553 * 1.4380673 * 0.0000000 1.3362896 * 8 C 3.6846458 2.4235709 * 1.3362896 * 0.0000000 9 H 2.1466384 * 2.6289273 * 4.0668757 4.9125318 10 H 1.0730250 * 2.1182391 * 2.7348523 * 4.0616466 11 H 2.1044171 * 1.0778070 * 2.1481719 * 2.6275964 * 12 H 2.7163221 * 2.1584975 * 1.0729292 * 2.0955373 * 13 H 4.5760390 3.4052235 2.1037089 * 1.0715692 * 14 H 4.0424905 2.6841415 * 2.1147606 * 1.0741962 * H H H H 1 H 2.3033185 * 3.6652150 4.5265799 5.9973576 2 N 2.0204569 * 2.6730019 * 3.9079072 5.0492566 3 H 2.9300989 * 2.5053853 * 4.5025712 5.0311564 4 C 1.0745427 * 2.1438189 * 2.6053785 * 4.1138939 5 C 2.1466384 * 1.0730250 * 2.1044171 * 2.7163221 * 6 C 2.6289273 * 2.1182391 * 1.0778070 * 2.1584975 * 7 C 4.0668757 2.7348523 * 2.1481719 * 1.0729292 * 8 C 4.9125318 4.0616466 2.6275964 * 2.0955373 * 9 H 0.0000000 3.0874654 2.3711828 * 4.6564699 10 H 3.0874654 0.0000000 3.0621609 2.5334962 * 11 H 2.3711828 * 3.0621609 0.0000000 3.0851187 12 H 4.6564699 2.5334962 * 3.0851187 0.0000000 13 H 5.9571527 4.7835961 3.6972327 2.4386495 * 14 H 4.8028263 4.6440133 2.4330494 * 3.0629674 H H 1 H 7.8084885 6.9279605 2 N 6.9638922 6.2296685 3 H 7.1697163 6.6748833 4 C 5.7986614 4.9493962 5 C 4.5760390 4.0424905 6 C 3.4052235 2.6841415 * 7 C 2.1037089 * 2.1147606 * 8 C 1.0715692 * 1.0741962 * 9 H 5.9571527 4.8028263 10 H 4.7835961 4.6440133 11 H 3.6972327 2.4330494 * 12 H 2.4386495 * 3.0629674 13 H 0.0000000 1.8231134 * 14 H 1.8231134 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 N 3 S 5 4173.5114600 0.001834772160 3 S 6 627.4579110 0.013994627002 3 S 7 142.9020930 0.068586551812 3 S 8 40.2343293 0.232240873040 3 S 9 12.8202129 0.469069948082 3 S 10 4.3904370 0.360455199063 4 L 11 11.6263619 -0.114961181702 0.067579743878 4 L 12 2.7162798 -0.169117478561 0.323907295893 4 L 13 0.7722184 1.145851947027 0.740895139755 5 L 14 0.2120315 1.000000000000 1.000000000000 H 6 S 15 18.7311370 0.033494604338 6 S 16 2.8253944 0.234726953484 6 S 17 0.6401217 0.813757326146 7 S 18 0.1612778 1.000000000000 C 8 S 19 3047.5248800 0.001834737132 8 S 20 457.3695180 0.014037322813 8 S 21 103.9486850 0.068842622264 8 S 22 29.2101553 0.232184443216 8 S 23 9.2866630 0.467941348435 8 S 24 3.1639270 0.362311985337 9 L 25 7.8682723 -0.119332419775 0.068999066591 9 L 26 1.8812885 -0.160854151696 0.316423960957 9 L 27 0.5442493 1.143456437840 0.744308290898 10 L 28 0.1687145 1.000000000000 1.000000000000 C 11 S 29 3047.5248800 0.001834737132 11 S 30 457.3695180 0.014037322813 11 S 31 103.9486850 0.068842622264 11 S 32 29.2101553 0.232184443216 11 S 33 9.2866630 0.467941348435 11 S 34 3.1639270 0.362311985337 12 L 35 7.8682723 -0.119332419775 0.068999066591 12 L 36 1.8812885 -0.160854151696 0.316423960957 12 L 37 0.5442493 1.143456437840 0.744308290898 13 L 38 0.1687145 1.000000000000 1.000000000000 C 14 S 39 3047.5248800 0.001834737132 14 S 40 457.3695180 0.014037322813 14 S 41 103.9486850 0.068842622264 14 S 42 29.2101553 0.232184443216 14 S 43 9.2866630 0.467941348435 14 S 44 3.1639270 0.362311985337 15 L 45 7.8682723 -0.119332419775 0.068999066591 15 L 46 1.8812885 -0.160854151696 0.316423960957 15 L 47 0.5442493 1.143456437840 0.744308290898 16 L 48 0.1687145 1.000000000000 1.000000000000 C 17 S 49 3047.5248800 0.001834737132 17 S 50 457.3695180 0.014037322813 17 S 51 103.9486850 0.068842622264 17 S 52 29.2101553 0.232184443216 17 S 53 9.2866630 0.467941348435 17 S 54 3.1639270 0.362311985337 18 L 55 7.8682723 -0.119332419775 0.068999066591 18 L 56 1.8812885 -0.160854151696 0.316423960957 18 L 57 0.5442493 1.143456437840 0.744308290898 19 L 58 0.1687145 1.000000000000 1.000000000000 C 20 S 59 3047.5248800 0.001834737132 20 S 60 457.3695180 0.014037322813 20 S 61 103.9486850 0.068842622264 20 S 62 29.2101553 0.232184443216 20 S 63 9.2866630 0.467941348435 20 S 64 3.1639270 0.362311985337 21 L 65 7.8682723 -0.119332419775 0.068999066591 21 L 66 1.8812885 -0.160854151696 0.316423960957 21 L 67 0.5442493 1.143456437840 0.744308290898 22 L 68 0.1687145 1.000000000000 1.000000000000 H 23 S 69 18.7311370 0.033494604338 23 S 70 2.8253944 0.234726953484 23 S 71 0.6401217 0.813757326146 24 S 72 0.1612778 1.000000000000 H 25 S 73 18.7311370 0.033494604338 25 S 74 2.8253944 0.234726953484 25 S 75 0.6401217 0.813757326146 26 S 76 0.1612778 1.000000000000 H 27 S 77 18.7311370 0.033494604338 27 S 78 2.8253944 0.234726953484 27 S 79 0.6401217 0.813757326146 28 S 80 0.1612778 1.000000000000 H 29 S 81 18.7311370 0.033494604338 29 S 82 2.8253944 0.234726953484 29 S 83 0.6401217 0.813757326146 30 S 84 0.1612778 1.000000000000 H 31 S 85 18.7311370 0.033494604338 31 S 86 2.8253944 0.234726953484 31 S 87 0.6401217 0.813757326146 32 S 88 0.1612778 1.000000000000 H 33 S 89 18.7311370 0.033494604338 33 S 90 2.8253944 0.234726953484 33 S 91 0.6401217 0.813757326146 34 S 92 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 34 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 70 NUMBER OF ELECTRONS = 44 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 TOTAL NUMBER OF ATOMS = 14 THE NUCLEAR REPULSION ENERGY IS 205.1129158633 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 1 NZVAR = 36 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 90000000 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= 90000000 WORDS. TIMLIM= 36000.0 SECONDS. COREFL=F KDIAG= 0 INPUT FOR POTENTIAL-DERIVED CHARGES ----------------------------------- VDWSCL= 1.40 RMAX= 3.00 DELR= 0.80 VDWINC= 0.20 PTDENS= 0.28 LAYER = 4 NFREQ= 30 MAXPDC= 10000 CONSTR=CHARGE UNITS=ANGS PTSEL=CONNOLLY CENTER= 0.0000 0.0000 0.0000 DPOLE = 0.0000 0.0000 0.0000 QPOLE = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 1 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =PDC WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- 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 = 70 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 2.33% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= F PURIFY= T PRTIFC= T VIBANL= T DECOMP= T PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 1 2 4 4 1 4 5 5 1 5 6 6 1 6 7 7 1 7 8 8 1 4 9 9 1 5 10 10 1 6 11 11 1 7 12 12 1 8 13 13 1 8 14 14 2 1 2 3 15 2 3 2 4 16 2 3 4 5 17 2 4 5 6 18 2 5 6 7 19 2 6 7 8 20 2 3 4 9 21 2 4 5 10 22 2 5 6 11 23 2 6 7 12 24 2 7 8 13 25 2 7 8 14 26 3 1 3 2 4 27 3 2 3 4 5 28 3 3 4 5 6 29 3 4 5 6 7 30 3 5 6 7 8 31 3 2 3 4 9 32 3 9 4 5 10 33 3 10 5 6 11 34 3 11 6 7 12 35 3 12 7 8 13 36 3 12 7 8 14 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 1.8818689 0.9958422 2 STRETCH 2 3 1.8846980 0.9973393 3 STRETCH 2 4 2.4620490 1.3028603 4 STRETCH 4 5 2.6574591 1.4062669 5 STRETCH 5 6 2.5707876 1.3604023 6 STRETCH 6 7 2.7175531 1.4380673 7 STRETCH 7 8 2.5252212 1.3362896 8 STRETCH 4 9 2.0305913 1.0745427 9 STRETCH 5 10 2.0277232 1.0730250 10 STRETCH 6 11 2.0367599 1.0778070 11 STRETCH 7 12 2.0275422 1.0729292 12 STRETCH 8 13 2.0249722 1.0715692 13 STRETCH 8 14 2.0299365 1.0741962 14 BEND 1 2 3 2.0277107 116.1792654 15 BEND 3 2 4 2.1290658 121.9864846 16 BEND 3 4 5 1.7437921 99.9119292 17 BEND 4 5 6 2.1004182 120.3450969 18 BEND 5 6 7 2.1744420 124.5863507 19 BEND 6 7 8 2.1241934 121.7073186 20 BEND 3 4 9 2.4584205 140.8571209 21 BEND 4 5 10 2.0784102 119.0841299 22 BEND 5 6 11 2.0748001 118.8772889 23 BEND 6 7 12 2.0562468 117.8142629 24 BEND 7 8 13 2.1186519 121.3898105 25 BEND 7 8 14 2.1339554 122.2666365 26 TORSION 1 3 2 4 -3.1413355 -179.9852682 27 TORSION 2 3 4 5 3.1414773 179.9933897 28 TORSION 3 4 5 6 3.1402312 179.9219971 29 TORSION 4 5 6 7 -3.1407099 -179.9494208 30 TORSION 5 6 7 8 -3.1397190 -179.8926501 31 TORSION 2 3 4 9 -0.0006511 -0.0373077 32 TORSION 9 4 5 10 3.1401109 179.9150994 33 TORSION 10 5 6 11 -3.1402925 -179.9255061 34 TORSION 11 6 7 12 -3.1393304 -179.8703808 35 TORSION 12 7 8 13 -0.0004008 -0.0229638 36 TORSION 12 7 8 14 -3.1409554 -179.9634883 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 3.28% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 51352 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 22 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 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 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 3.03% -------------------- 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 = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 3.03% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 205.1129158633 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 1056 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 55350 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2323 INTEGRALS, T= 0.01 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -247.491089898 -247.491089898 0.247553051 0.000000000 2197654 55654 ---------------START SECOND ORDER SCF--------------- 2 1 0 -248.048706893 -0.557616995 0.240411319 0.075798577 2194241 57914 3 2 0 -248.092292087 -0.043585194 0.059903669 0.032985221 2184982 61503 4 3 0 -248.108832112 -0.016540025 0.008755644 0.003203978 2170329 65597 5 4 0 -248.109370966 -0.000538854 0.005289988 0.001801878 2151461 68955 6 5 0 -248.109446943 -0.000075977 0.001689012 0.000743196 2129255 72453 7 6 0 -248.109461331 -0.000014388 0.001156090 0.000452519 2107154 75962 8 7 0 -248.109464089 -0.000002758 0.000260652 0.000100692 2085338 78496 9 8 0 -248.109464217 -0.000000128 0.000045485 0.000016169 2015801 87135 10 9 0 -248.109464227 -0.000000010 0.000018676 0.000009178 1970167 91947 11 10 0 -248.109464228 -0.000000002 0.000006178 0.000002874 1903414 97585 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 18.1 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.4 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094642282 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.8140 -11.5400 -11.4701 -11.4203 -11.4155 A A A A A 1 H 1 S 0.000005 0.000044 0.000060 0.000012 0.000002 2 H 1 S 0.001554 0.000290 0.000183 0.000111 0.000035 3 N 2 S 0.995991 -0.000364 -0.000010 0.000011 -0.000002 4 N 2 S 0.024370 -0.000296 -0.000083 0.000021 -0.000030 5 N 2 X -0.000536 0.000120 0.000026 0.000028 0.000018 6 N 2 Y -0.000221 -0.000007 -0.000016 0.000015 0.000001 7 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 2 S -0.016241 0.002279 0.000422 -0.000447 0.000063 9 N 2 X 0.003172 -0.000762 -0.000507 0.000335 -0.000093 10 N 2 Y 0.000893 0.000694 0.000160 -0.000134 -0.000054 11 N 2 Z -0.000001 0.000000 0.000001 -0.000001 0.000000 12 H 3 S 0.000093 -0.000261 -0.000093 0.000044 -0.000007 13 H 3 S 0.001799 -0.000145 0.000121 -0.000042 0.000057 14 C 4 S 0.000068 0.996178 -0.000112 -0.004675 0.000002 15 C 4 S -0.000656 0.024330 -0.000117 -0.001027 -0.000034 16 C 4 X -0.000355 0.000691 0.000039 0.000225 0.000009 17 C 4 Y -0.000219 0.000366 0.000005 -0.000180 -0.000008 18 C 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4 S 0.008449 -0.015490 -0.000216 0.007328 0.000222 20 C 4 X 0.004172 0.001995 -0.000151 -0.002844 -0.000216 21 C 4 Y 0.003362 -0.001908 -0.000360 0.001353 0.000287 22 C 4 Z 0.000000 -0.000001 -0.000001 0.000002 0.000001 23 C 5 S 0.000022 0.004293 0.013842 0.996016 0.000228 24 C 5 S 0.000107 -0.000727 -0.000577 0.025562 -0.000084 25 C 5 X -0.000075 -0.000183 0.000209 0.000176 -0.000010 26 C 5 Y 0.000001 0.000126 0.000116 -0.000762 -0.000008 27 C 5 Z 0.000000 0.000000 0.000000 -0.000001 0.000000 28 C 5 S -0.002183 0.006605 0.007311 -0.020215 0.001257 29 C 5 X -0.001318 0.002831 -0.003192 0.000226 -0.001128 30 C 5 Y 0.000300 -0.001745 -0.000769 0.004048 -0.000170 31 C 5 Z 0.000001 -0.000002 -0.000002 0.000005 -0.000001 32 C 6 S -0.000012 0.000033 0.996118 -0.014350 -0.000397 33 C 6 S -0.000098 -0.000071 0.024941 -0.001326 -0.000144 34 C 6 X -0.000164 -0.000127 0.000224 -0.000284 0.000165 35 C 6 Y 0.000060 0.000060 0.000205 -0.000133 0.000057 36 C 6 Z 0.000000 0.000000 0.000000 0.000000 0.000000 37 C 6 S -0.000756 -0.000870 -0.019168 0.008086 -0.000574 38 C 6 X 0.002109 0.000450 -0.000651 0.003598 -0.001309 39 C 6 Y -0.000936 -0.000586 -0.003046 0.000816 -0.000900 40 C 6 Z 0.000000 0.000000 -0.000002 0.000003 -0.000001 41 C 7 S -0.000018 -0.000011 0.006289 -0.000710 0.052424 42 C 7 S -0.000129 -0.000093 -0.000594 -0.000008 0.000501 43 C 7 X 0.000059 -0.000034 -0.000142 -0.000025 0.000289 44 C 7 Y 0.000023 -0.000018 0.000085 -0.000020 0.000106 45 C 7 Z 0.000000 0.000000 0.000000 0.000000 0.000000 46 C 7 S 0.001921 0.000484 0.005423 -0.000225 0.004820 47 C 7 X 0.000585 0.001199 0.003141 -0.000277 -0.002285 48 C 7 Y -0.000961 0.000071 -0.000586 0.000185 -0.000711 49 C 7 Z 0.000001 0.000001 0.000000 -0.000001 0.000002 50 C 8 S -0.000001 -0.000012 0.000029 -0.000221 0.994759 51 C 8 S -0.000027 -0.000036 -0.000118 -0.000057 0.024503 52 C 8 X -0.000054 0.000006 -0.000044 -0.000014 0.000322 53 C 8 Y -0.000013 -0.000002 -0.000024 0.000020 0.000062 54 C 8 Z 0.000000 0.000000 0.000000 0.000000 0.000001 55 C 8 S -0.000437 0.000688 0.000557 0.000138 -0.015223 56 C 8 X -0.000136 0.000213 0.000053 0.000511 -0.001391 57 C 8 Y 0.000168 0.000391 0.000390 -0.000292 -0.000680 58 C 8 Z 0.000000 -0.000001 0.000000 0.000000 -0.000001 59 H 9 S -0.000018 -0.000160 -0.000038 -0.000226 -0.000001 60 H 9 S 0.000509 0.002164 -0.000247 -0.000258 0.000189 61 H 10 S 0.000085 -0.000188 -0.000251 -0.000249 -0.000056 62 H 10 S -0.000028 0.000140 -0.000359 0.001613 0.000081 63 H 11 S -0.000158 -0.000059 -0.000213 -0.000231 -0.000115 64 H 11 S -0.000068 -0.000202 0.001994 -0.000504 -0.000422 65 H 12 S 0.000018 -0.000074 -0.000233 0.000004 -0.000196 66 H 12 S 0.000259 0.000030 -0.000322 -0.000165 -0.000102 67 H 13 S -0.000010 -0.000037 -0.000022 0.000051 -0.000163 68 H 13 S 0.000022 -0.000032 0.000050 0.000291 0.002572 69 H 14 S 0.000020 0.000003 0.000019 -0.000083 -0.000166 70 H 14 S 0.000175 0.000162 0.000014 0.000004 0.002670 6 7 8 9 10 -11.4001 -1.4820 -1.3004 -1.2196 -1.1067 A A A A A 1 H 1 S -0.000040 0.099660 -0.042370 0.058614 -0.100229 2 H 1 S 0.000007 -0.003360 -0.001717 0.003846 -0.011257 3 N 2 S -0.000005 -0.185921 0.046225 -0.049091 0.056166 4 N 2 S -0.000048 0.388258 -0.098614 0.105185 -0.121947 5 N 2 X -0.000003 -0.072744 -0.027839 0.069172 -0.200063 6 N 2 Y 0.000013 -0.029415 0.000759 0.010811 -0.085804 7 N 2 Z 0.000000 0.000007 0.000017 -0.000035 0.000082 8 N 2 S 0.000531 0.432923 -0.113000 0.129282 -0.166387 9 N 2 X -0.000159 -0.049344 -0.008704 0.025788 -0.089578 10 N 2 Y -0.000240 -0.013127 -0.003938 0.005746 -0.030049 11 N 2 Z 0.000000 0.000016 0.000008 -0.000017 0.000044 12 H 3 S 0.000013 0.098589 -0.034105 0.046906 -0.103799 13 H 3 S 0.000099 -0.007760 0.002331 0.001009 -0.015802 14 C 4 S -0.000020 -0.115023 -0.044238 0.072695 -0.117179 15 C 4 S -0.000082 0.245666 0.092998 -0.156045 0.259848 16 C 4 X -0.000010 0.119277 -0.105608 0.108575 -0.008833 17 C 4 Y 0.000005 0.061235 0.015380 -0.021456 -0.009949 18 C 4 Z 0.000000 -0.000038 0.000041 -0.000049 0.000004 19 C 4 S 0.000360 0.017589 0.070384 -0.128694 0.186425 20 C 4 X -0.000948 -0.038316 -0.017759 0.027469 -0.010023 21 C 4 Y -0.000093 -0.044916 0.004420 0.002393 -0.028449 22 C 4 Z -0.000001 -0.000009 0.000003 0.000001 -0.000014 23 C 5 S 0.000625 -0.034408 -0.122004 0.096886 0.010587 24 C 5 S 0.000033 0.066595 0.241404 -0.193910 -0.019605 25 C 5 X 0.000057 0.033528 -0.051075 -0.040298 0.176129 26 C 5 Y -0.000047 -0.018438 -0.060106 0.052293 -0.014939 27 C 5 Z 0.000000 -0.000024 -0.000086 0.000047 0.000030 28 C 5 S -0.000826 0.052270 0.156658 -0.109510 -0.014849 29 C 5 X 0.000111 0.029381 -0.008875 -0.008946 0.037187 30 C 5 Y 0.000608 -0.004136 0.002402 -0.022657 -0.005346 31 C 5 Z 0.000002 -0.000010 -0.000001 -0.000045 0.000008 32 C 6 S -0.006591 -0.010416 -0.139416 -0.003128 0.103849 33 C 6 S -0.000994 0.021469 0.287743 0.008011 -0.220331 34 C 6 X 0.000250 0.012774 0.029480 -0.141813 -0.025043 35 C 6 Y -0.000149 0.002540 0.046866 0.003309 -0.030900 36 C 6 Z 0.000000 0.000007 0.000048 -0.000070 -0.000028 37 C 6 S 0.007087 0.027353 0.168860 -0.006116 -0.166052 38 C 6 X -0.002919 -0.018014 0.004302 -0.049738 -0.008825 39 C 6 Y 0.000991 0.018411 -0.017462 0.000798 0.014341 40 C 6 Z -0.000001 0.000008 -0.000005 -0.000005 0.000009 41 C 7 S 0.994744 -0.002114 -0.097681 -0.124254 -0.015035 42 C 7 S 0.025354 0.005864 0.194222 0.248003 0.029734 43 C 7 X 0.000110 0.001577 0.029164 -0.069181 -0.151759 44 C 7 Y -0.000636 -0.001258 -0.046613 -0.059331 -0.010075 45 C 7 Z 0.000000 0.000001 0.000045 0.000067 0.000043 46 C 7 S -0.019349 -0.021935 0.123157 0.151815 0.015983 47 C 7 X -0.000283 -0.007662 0.017988 -0.001710 -0.033905 48 C 7 Y 0.003737 0.008372 -0.001992 0.014484 -0.002507 49 C 7 Z -0.000003 -0.000007 0.000008 -0.000017 -0.000001 50 C 8 S -0.052987 -0.000652 -0.055908 -0.120218 -0.096956 51 C 8 S -0.002174 0.001142 0.111713 0.241729 0.197723 52 C 8 X -0.000199 0.001080 0.052009 0.082987 0.015031 53 C 8 Y -0.000081 0.000416 0.020007 0.040924 0.023289 54 C 8 Z 0.000000 0.000000 -0.000023 -0.000044 -0.000004 55 C 8 S 0.007705 0.005187 0.076045 0.181191 0.153856 56 C 8 X 0.003162 0.002494 0.004393 0.012547 -0.003122 57 C 8 Y 0.000279 -0.001977 0.004995 -0.003131 -0.005051 58 C 8 Z -0.000001 0.000001 -0.000008 0.000009 0.000020 59 H 9 S -0.000071 0.042371 0.027641 -0.048054 0.101875 60 H 9 S 0.000052 -0.009966 0.005115 -0.003403 0.016434 61 H 10 S -0.000031 0.012858 0.054736 -0.046629 -0.009769 62 H 10 S -0.000306 0.002541 0.000554 0.006498 -0.004367 63 H 11 S -0.000198 0.006422 0.072234 0.003151 -0.067501 64 H 11 S -0.000409 0.004787 0.001601 0.002215 -0.006303 65 H 12 S -0.000240 0.001001 0.044054 0.059688 0.006585 66 H 12 S 0.001643 -0.001149 0.003999 -0.000532 0.002607 67 H 13 S -0.000051 0.000276 0.022074 0.061290 0.071714 68 H 13 S 0.000225 0.000338 -0.000438 0.009723 0.018568 69 H 14 S -0.000288 0.000062 0.027432 0.063815 0.063233 70 H 14 S -0.000767 -0.001999 0.004938 0.004583 0.010767 11 12 13 14 15 -1.0170 -0.9667 -0.9285 -0.8903 -0.8259 A A A A A 1 H 1 S -0.025926 0.162051 -0.155767 -0.014626 0.121615 2 H 1 S -0.000594 0.034689 -0.035392 -0.011398 0.041767 3 N 2 S -0.015865 -0.007675 -0.001610 -0.008575 0.007407 4 N 2 S 0.034550 0.014180 0.003652 0.022141 -0.016567 5 N 2 X 0.080692 0.277544 -0.195174 -0.213156 0.147192 6 N 2 Y 0.263589 -0.116748 0.218984 -0.231426 -0.147418 7 N 2 Z 0.000057 -0.000198 0.000144 0.000081 0.000059 8 N 2 S 0.048904 0.041304 0.010315 0.020910 -0.039153 9 N 2 X 0.032996 0.142594 -0.116080 -0.106168 0.099318 10 N 2 Y 0.141051 -0.081155 0.141699 -0.147134 -0.110541 11 N 2 Z 0.000033 -0.000109 0.000088 0.000038 0.000032 12 H 3 S 0.151714 -0.027898 0.099852 -0.141183 -0.082991 13 H 3 S 0.027358 0.000183 0.018938 -0.039643 -0.023728 14 C 4 S 0.048893 0.011191 -0.009054 0.037415 -0.004127 15 C 4 S -0.108564 -0.032312 0.022160 -0.074487 0.008634 16 C 4 X -0.168709 -0.121947 0.038202 0.300932 -0.128272 17 C 4 Y 0.195300 -0.177410 0.092539 0.131115 0.120378 18 C 4 Z 0.000198 -0.000049 -0.000011 -0.000028 0.000305 19 C 4 S -0.083444 0.012454 0.003396 -0.160230 0.033727 20 C 4 X -0.018667 -0.023227 -0.005980 0.054207 -0.034019 21 C 4 Y 0.067687 -0.051399 0.016688 0.059660 0.084900 22 C 4 Z 0.000055 -0.000027 0.000003 0.000020 0.000140 23 C 5 S -0.088653 -0.014643 0.057510 -0.027869 -0.024167 24 C 5 S 0.177913 0.029386 -0.115564 0.055192 0.048899 25 C 5 X 0.070474 -0.069568 0.038040 -0.158633 0.249466 26 C 5 Y 0.057270 -0.112760 -0.102287 0.154761 0.129024 27 C 5 Z 0.000119 -0.000110 -0.000163 0.000185 0.000390 28 C 5 S 0.161637 0.020810 -0.122386 0.084669 0.058764 29 C 5 X 0.025751 -0.010654 -0.007357 -0.047128 0.069358 30 C 5 Y 0.021875 -0.026005 -0.039459 0.048303 0.064808 31 C 5 Z 0.000045 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1.026408 4.899938 3.492351 9 N 2 X -0.090839 0.104952 -0.521025 -0.991945 -2.015999 10 N 2 Y -0.987040 -1.319431 1.097883 -1.567948 1.846614 11 N 2 Z -0.000151 -0.000247 0.000896 0.000067 0.002036 12 H 3 S 0.206256 0.309108 -0.392869 0.097133 -0.889957 13 H 3 S 0.056003 0.228010 -0.373441 0.034349 -0.559508 14 C 4 S -0.022365 0.013063 -0.005152 -0.003866 0.035511 15 C 4 S -0.247946 0.348853 0.075975 -0.088758 0.726526 16 C 4 X -0.045255 -0.062435 -0.042042 0.288587 0.034917 17 C 4 Y 0.024242 -0.000701 0.087501 0.016708 0.234648 18 C 4 Z -0.000182 0.000214 0.000140 -0.000006 0.000370 19 C 4 S 2.458474 -1.581479 0.029922 -3.153987 -5.386203 20 C 4 X -2.968360 -0.467480 -0.397464 -2.908688 0.878507 21 C 4 Y -0.340392 1.152912 -2.312320 -0.547112 -3.951236 22 C 4 Z 0.000421 0.000685 -0.002027 0.000555 -0.002460 23 C 5 S 0.023833 -0.025611 0.018303 0.011941 -0.065910 24 C 5 S 0.762149 -0.533004 0.785374 0.136074 -0.923980 25 C 5 X 0.093039 -0.266918 -0.029319 -0.085501 0.216056 26 C 5 Y -0.305206 0.145054 -0.189105 0.032466 0.207204 27 C 5 Z -0.000122 0.000000 -0.000622 -0.000010 0.000086 28 C 5 S -4.013875 3.417579 -1.631116 -2.019854 7.597099 29 C 5 X -0.422485 -1.455724 1.790983 1.739199 0.537382 30 C 5 Y 4.362454 -0.332126 1.604316 -0.657974 -1.923541 31 C 5 Z 0.005392 -0.001131 0.003197 -0.000391 -0.002635 32 C 6 S -0.009114 0.026612 -0.040604 -0.023914 0.043448 33 C 6 S -0.120133 0.801134 -0.567339 -0.649019 0.846363 34 C 6 X 0.334789 -0.038889 -0.082162 0.205149 0.243038 35 C 6 Y 0.003174 0.326757 -0.127947 -0.292065 0.159772 36 C 6 Z -0.000036 0.000171 0.000116 0.000098 0.000363 37 C 6 S 2.043394 -3.097160 5.937721 4.204461 -4.622660 38 C 6 X 1.453281 -1.349583 -0.645691 -1.871997 -1.870086 39 C 6 Y -0.751689 -3.364814 0.563817 3.137788 -0.907942 40 C 6 Z -0.000564 -0.001943 0.000301 0.001261 -0.001601 41 C 7 S -0.000681 -0.016788 0.037359 0.038127 -0.018817 42 C 7 S -0.175682 -0.170794 1.088794 0.663637 -0.417428 43 C 7 X 0.317023 0.076527 0.033089 -0.179924 -0.062689 44 C 7 Y 0.145278 -0.076107 -0.339303 -0.132821 0.102143 45 C 7 Z 0.000092 0.000182 0.000292 -0.000070 -0.000205 46 C 7 S 1.830568 1.636854 -4.369372 -4.781256 1.283827 47 C 7 X -0.786160 1.136566 -1.012811 -1.304085 0.968408 48 C 7 Y -1.754697 2.228664 3.623852 1.229205 -0.390037 49 C 7 Z 0.001792 -0.001700 -0.003761 -0.001397 0.001263 50 C 8 S 0.007911 0.006486 -0.013438 -0.008171 0.009883 51 C 8 S 0.383340 0.394017 -0.322310 -0.328080 0.227582 52 C 8 X 0.081837 0.226958 0.068917 -0.026738 0.095669 53 C 8 Y 0.034420 0.025040 -0.023278 -0.042530 -0.003354 54 C 8 Z -0.000158 -0.000239 0.000086 0.000207 -0.000154 55 C 8 S -2.141488 0.508931 2.516327 1.412196 -0.303583 56 C 8 X -1.169111 0.234445 1.702405 0.702129 -0.714469 57 C 8 Y 0.410662 -0.507729 -1.409134 -0.300884 0.659596 58 C 8 Z -0.000246 0.000695 0.001560 0.000178 -0.000762 59 H 9 S -0.368866 0.475156 -0.624191 0.096246 -0.379534 60 H 9 S -0.351659 0.610830 -0.819835 0.188814 -1.038886 61 H 10 S -0.928092 -0.241404 -0.265908 0.307202 -0.229633 62 H 10 S -1.037747 -0.143759 -0.423749 0.405154 0.108805 63 H 11 S -0.355751 -0.549345 -0.368146 0.498789 0.160546 64 H 11 S -0.477142 -1.003855 -0.369392 0.515062 0.096079 65 H 12 S 0.426266 -0.824511 -0.511625 0.151804 -0.062950 66 H 12 S 0.327280 -0.917492 -0.913817 -0.044934 0.051370 67 H 13 S -0.170818 0.192548 0.429170 0.065957 -0.171344 68 H 13 S -0.226025 0.086706 0.368151 0.021695 -0.314182 69 H 14 S 0.344363 -0.175766 -0.628256 -0.212359 0.239743 70 H 14 S 0.321219 -0.192849 -0.671816 -0.247363 0.184776 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 18.17 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 25.8 SECONDS, CPU UTILIZATION IS 70.66% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -731.2652364043 TWO ELECTRON ENERGY = 278.0428563129 NUCLEAR REPULSION ENERGY = 205.1129158633 ------------------ TOTAL ENERGY = -248.1094642282 ELECTRON-ELECTRON POTENTIAL ENERGY = 278.0428563129 NUCLEUS-ELECTRON POTENTIAL ENERGY = -979.6265179054 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 205.1129158633 ------------------ TOTAL POTENTIAL ENERGY = -496.4707457293 TOTAL KINETIC ENERGY = 248.3612815011 VIRIAL RATIO (V/T) = 1.9989860848 --------------------------------------- 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 0.000272 0.000012 0.000000 0.000000 0.000000 2 1.997370 0.000425 0.000000 -0.000013 0.000000 3 0.000321 -0.000006 0.000000 0.000000 0.000000 4 0.002096 1.997420 0.000003 0.001717 0.000000 5 -0.000077 0.001710 0.002246 1.995665 0.000005 6 0.000002 0.000012 1.995891 0.002361 0.000061 7 0.000000 0.000001 0.001489 -0.000012 0.006977 8 0.000000 0.000000 0.000011 0.000000 1.991926 9 0.000016 0.000424 -0.000002 -0.000008 0.000000 10 0.000000 0.000004 -0.000013 0.000306 0.000000 11 0.000000 -0.000002 0.000385 -0.000015 -0.000004 12 0.000000 0.000000 -0.000010 -0.000001 -0.000005 13 0.000000 0.000000 0.000000 0.000000 0.000511 14 0.000000 0.000000 0.000000 0.000000 0.000529 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.065128 0.011097 0.020540 0.057624 2 0.000000 1.442585 0.076256 0.110535 0.380096 3 0.000000 0.059636 0.006556 0.012614 0.062728 4 0.000000 0.337499 0.151294 0.263510 0.392602 5 -0.000012 0.082995 0.523203 0.279944 0.182919 6 0.001631 0.004602 0.655042 0.165450 0.317819 7 1.990830 -0.001504 0.354113 0.500024 0.148228 8 0.007265 0.000125 0.132763 0.538540 0.291912 9 0.000000 0.006008 0.006722 0.015309 0.066410 10 -0.000002 0.002192 0.020370 0.010663 0.001061 11 -0.000012 0.000772 0.036289 0.000179 0.027981 12 0.000310 -0.000023 0.016003 0.022619 0.000350 13 0.000005 0.000002 0.003183 0.030655 0.041501 14 -0.000016 -0.000015 0.007108 0.029420 0.028769 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.003687 0.147400 0.132005 0.002326 0.077290 2 0.444097 0.476985 0.455571 0.430061 0.194871 3 0.132479 0.003933 0.052183 0.109328 0.032919 4 0.404763 0.218658 0.040586 0.486649 0.136695 5 0.276182 0.096610 0.167378 0.273717 0.369422 6 0.182309 0.217569 0.417084 0.060276 0.266792 7 0.094661 0.257792 0.219001 0.119469 0.253417 8 0.150471 0.263662 0.069270 0.190492 0.323490 9 0.121583 0.051402 0.008793 0.105972 0.020787 10 0.085465 0.018870 0.079814 0.072400 0.074247 11 0.041548 0.031470 0.211608 0.001163 0.010364 12 0.001127 0.071240 0.111266 0.043724 0.083921 13 0.039204 0.063672 -0.000015 0.034074 0.143768 14 0.022424 0.080737 0.035456 0.070350 0.012017 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.017621 0.022175 0.000000 0.002302 0.001115 2 0.137662 0.042961 1.155099 0.020870 0.002155 3 0.061024 0.011301 0.000003 0.014086 0.000465 4 0.289247 0.184910 0.568178 0.137867 0.024021 5 0.080508 0.214318 0.198893 0.536638 0.034370 6 0.342088 0.171444 0.065033 0.275638 0.282616 7 0.231345 0.503305 0.010194 0.004433 0.444182 8 0.345385 0.517139 0.002429 0.259616 0.414486 9 0.181400 0.028928 0.000018 0.092026 0.002713 10 0.023196 0.020360 0.000060 0.301589 0.033157 11 0.102365 0.010625 0.000043 0.172414 0.104013 12 0.017431 0.103078 0.000002 0.000824 0.283611 13 0.006403 0.128725 0.000035 0.107793 0.159730 14 0.164325 0.040729 0.000014 0.073904 0.213367 21 22 2.000000 2.000000 1 0.000000 0.000000 2 0.273566 0.210136 3 0.000000 0.000000 4 0.000611 0.066990 5 0.360569 0.607708 6 0.576995 0.059448 7 0.541564 0.520718 8 0.246694 0.535000 9 0.000000 0.000000 10 0.000000 0.000000 11 0.000000 0.000000 12 0.000000 0.000000 13 0.000000 0.000000 14 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.49733 0.47585 2 H 1 S 0.06326 0.23408 3 N 2 S 1.99767 1.99188 4 N 2 S 0.76452 0.67806 5 N 2 X 0.82414 0.76940 6 N 2 Y 0.83212 0.77366 7 N 2 Z 0.90445 0.87625 8 N 2 S 0.89278 0.50329 9 N 2 X 0.39121 0.45935 10 N 2 Y 0.50978 0.50796 11 N 2 Z 0.73462 0.73445 12 H 3 S 0.49643 0.47535 13 H 3 S 0.06314 0.23849 14 C 4 S 1.99772 1.98880 15 C 4 S 0.75073 0.57578 16 C 4 X 0.77331 0.71402 17 C 4 Y 0.80336 0.73029 18 C 4 Z 0.36657 0.32480 19 C 4 S 0.37334 0.38349 20 C 4 X 0.06074 0.32424 21 C 4 Y 0.31024 0.41772 22 C 4 Z 0.26932 0.34298 23 C 5 S 1.99762 1.98897 24 C 5 S 0.68450 0.54337 25 C 5 X 0.73006 0.68100 26 C 5 Y 0.73880 0.67840 27 C 5 Z 0.61972 0.58283 28 C 5 S 0.49269 0.39464 29 C 5 X 0.15262 0.34852 30 C 5 Y 0.32153 0.44182 31 C 5 Z 0.54738 0.57179 32 C 6 S 1.99788 1.98972 33 C 6 S 0.73645 0.57809 34 C 6 X 0.80622 0.74365 35 C 6 Y 0.77072 0.70190 36 C 6 Z 0.36885 0.33185 37 C 6 S 0.49996 0.39707 38 C 6 X 0.19711 0.36134 39 C 6 Y 0.35041 0.43749 40 C 6 Z 0.33257 0.37923 41 C 7 S 1.99767 1.98934 42 C 7 S 0.69215 0.54808 43 C 7 X 0.73938 0.68640 44 C 7 Y 0.74876 0.68550 45 C 7 Z 0.56664 0.52594 46 C 7 S 0.49585 0.39897 47 C 7 X 0.13338 0.36032 48 C 7 Y 0.32056 0.44088 49 C 7 Z 0.50584 0.53184 50 C 8 S 1.99776 1.99058 51 C 8 S 0.71544 0.58160 52 C 8 X 0.79234 0.72522 53 C 8 Y 0.76566 0.69294 54 C 8 Z 0.40888 0.37947 55 C 8 S 0.60893 0.43720 56 C 8 X 0.26415 0.40780 57 C 8 Y 0.35235 0.45023 58 C 8 Z 0.37517 0.41857 59 H 9 S 0.53627 0.51284 60 H 9 S 0.17223 0.31925 61 H 10 S 0.52865 0.50423 62 H 10 S 0.21509 0.34160 63 H 11 S 0.53936 0.51439 64 H 11 S 0.21183 0.33668 65 H 12 S 0.53364 0.51034 66 H 12 S 0.22183 0.34100 67 H 13 S 0.53431 0.50435 68 H 13 S 0.22494 0.33638 69 H 14 S 0.53720 0.50831 70 H 14 S 0.24192 0.34788 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2664139 2 0.3242324 7.0076914 3 -0.0097076 0.3252628 0.2697071 4 -0.0205110 0.2811061 -0.0313992 4.7153678 5 0.0015467 -0.0512340 0.0021137 0.4384407 5.1063986 6 -0.0000789 0.0003052 0.0002510 -0.0326733 0.5216246 7 0.0000010 -0.0001032 0.0000006 0.0022717 -0.0476826 8 0.0000000 0.0000015 0.0000000 -0.0002242 0.0020853 9 -0.0013026 -0.0360466 0.0017012 0.3878447 -0.0311625 10 -0.0000009 -0.0000815 0.0016299 -0.0370445 0.3903520 11 0.0000007 0.0001553 0.0000097 0.0019208 -0.0484183 12 0.0000000 -0.0000019 0.0000007 0.0002137 0.0007075 13 0.0000000 0.0000000 0.0000000 0.0000014 -0.0001069 14 0.0000000 0.0000000 0.0000000 0.0000038 0.0002433 6 7 8 9 10 6 4.8850347 7 0.3943858 5.0363723 8 -0.0467665 0.5366916 5.0237622 9 0.0041696 0.0001534 0.0000013 0.3797235 10 -0.0188256 -0.0008405 0.0002440 0.0012200 0.4040822 11 0.3907848 -0.0297909 0.0020079 0.0021902 0.0016996 12 -0.0407972 0.3953422 -0.0215349 0.0000056 0.0013017 13 0.0023162 -0.0314562 0.3859884 0.0000001 -0.0000017 14 0.0004323 -0.0551195 0.3984199 0.0000011 0.0000049 11 12 13 14 11 0.4270936 12 0.0016065 0.4182332 13 0.0000825 -0.0014148 0.4197796 14 0.0018450 0.0018054 -0.0159427 0.4474238 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.560594 0.439406 0.709926 0.290074 2 N 7.851288 -0.851288 7.294307 -0.294307 3 H 0.559570 0.440430 0.713844 0.286156 4 C 5.705318 0.294682 5.802121 0.197879 5 C 6.284908 -0.284908 6.231327 -0.231327 6 C 6.060163 -0.060163 5.920341 0.079659 7 C 6.200226 -0.200226 6.167267 -0.167267 8 C 6.280677 -0.280677 6.083618 -0.083618 9 H 0.708499 0.291501 0.832090 0.167910 10 H 0.743740 0.256260 0.845828 0.154172 11 H 0.751187 0.248813 0.851069 0.148931 12 H 0.755468 0.244532 0.851334 0.148666 13 H 0.759246 0.240754 0.840731 0.159269 14 H 0.779117 0.220883 0.856196 0.143804 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.996 0.794 2 3 0.997 0.792 2 4 1.303 1.237 2 6 3.617 0.054 4 5 1.406 1.249 4 6 2.400 0.069 4 9 1.075 0.910 5 6 1.360 1.557 5 8 3.685 0.061 5 10 1.073 0.926 6 7 1.438 1.129 6 11 1.078 0.930 7 8 1.336 1.745 7 12 1.073 0.934 8 13 1.072 0.937 8 14 1.074 0.950 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.790 0.790 0.000 2 N 2.898 2.898 0.000 3 H 0.787 0.787 0.000 4 C 3.466 3.466 0.000 5 C 3.769 3.769 0.000 6 C 3.755 3.755 0.000 7 C 3.754 3.754 0.000 8 C 3.757 3.757 0.000 9 H 0.892 0.892 0.000 10 H 0.912 0.912 0.000 11 H 0.910 0.910 0.000 12 H 0.917 0.917 0.000 13 H 0.922 0.922 0.000 14 H 0.925 0.925 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.715629 -1.099337 -0.000384 3.874848 ----------------------- ELECTROSTATIC POTENTIAL ----------------------- MERZ-KOLLMAN RADII USED FOR CHARGE FITTING NUMBER OF POINTS SELECTED FOR FITTING = 697 NET CHARGES: ------------------------------------- ATOM CHARGE E.S.D. ------------------------------------- H 0.4603 0.0036 N -0.8387 0.0114 H 0.4721 0.0035 C 0.5255 0.0127 C -0.5240 0.0131 C 0.1869 0.0127 C -0.2286 0.0121 C -0.1778 0.0104 H 0.1428 0.0038 H 0.2610 0.0038 H 0.1463 0.0038 H 0.1912 0.0037 H 0.1984 0.0031 H 0.1844 0.0032 ------------------------------------- RMS DEVIATION IS 0.607 KCAL/MOLE RELATIVE RMS DEVIATION IS 0.731 % MULTIPOLE MOMENTS: --------------------------------------------------------- STATUS ACTUAL VALUE QUANTITY FITTED VALUE --------------------------------------------------------- FIXED 1.0000 TOTAL CHARGE 1.0000 3.8748 D DIPOLE MOMENT 3.8558 D FREE 3.7156 D DX 3.7016 D FREE -1.0993 D DY -1.0796 D FREE -0.0004 D DZ -0.0003 D FREE 0.0000 BU QXX 37.3381 BU FREE 0.0000 BU QYY -9.6800 BU FREE 0.0000 BU QZZ -27.6581 BU FREE 0.0000 BU QXY 0.9704 BU FREE 0.0000 BU QXZ -0.0112 BU FREE 0.0000 BU QYZ 0.0022 BU --------------------------------------------------------- ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 1.80 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 28.0 SECONDS, CPU UTILIZATION IS 71.43% ------------------------------- PARTIAL INTEGRAL TRANSFORMATION ------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 22 TOTAL NUMBER OF MOLECULAR ORBITALS = 70 TOTAL NUMBER OF ATOMIC ORBITALS = 70 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE CALCULATED IN DIRECT MODE... # OF WORDS AVAILABLE = 90000000 # OF WORDS NEEDED = 3924938 FOR IN MEMORY TRANSFORMATION CHOOSING IN MEMORY PARTIAL TRANSFORMATION... DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1147269 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 5.56 TOTAL CPU TIME = 25.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 40.4 SECONDS, CPU UTILIZATION IS 63.37% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 1.02 TOTAL CPU TIME = 26.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 43.6 SECONDS, CPU UTILIZATION IS 60.99% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 186373 WORDS REQUIRED, 90000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 57743/ 7250 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 112143 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 91.43 TOTAL CPU TIME = 118.0 ( 2.0 MIN) TOTAL WALL CLOCK TIME= 230.0 SECONDS, CPU UTILIZATION IS 51.32% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- THE CPHF HAS 1056 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 42 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 77308 WORDS, -TA- WILL USE 204155 WORDS, -FCK- WILL USE 206638 WORDS, -WXY- AND -YA- WILL USE 1384152 WORDS, THERE ARE 90000000 WORDS AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.080 TIME FOR -FCK- = 0.400 TIME FOR -WXY- = 0.150 ITER 1 IMPROVED 42 RESPONSES, MAX RESIDUE= 4.7093554E-03 ITER 2 IMPROVED 42 RESPONSES, MAX RESIDUE= 2.9204354E-03 ITER 3 IMPROVED 42 RESPONSES, MAX RESIDUE= 1.0532763E-03 ITER 4 IMPROVED 42 RESPONSES, MAX RESIDUE= 6.5012070E-04 ITER 5 IMPROVED 42 RESPONSES, MAX RESIDUE= 1.4450140E-04 ITER 6 IMPROVED 42 RESPONSES, MAX RESIDUE= 5.4270355E-05 ITER 7 IMPROVED 42 RESPONSES, MAX RESIDUE= 2.7656643E-05 ITER 8 IMPROVED 42 RESPONSES, MAX RESIDUE= 9.8330781E-06 ITER 9 IMPROVED 40 RESPONSES, MAX RESIDUE= 4.3053006E-06 ITER 10 IMPROVED 36 RESPONSES, MAX RESIDUE= 7.5409476E-07 ITER 11 IMPROVED 28 RESPONSES, MAX RESIDUE= 1.5000069E-07 ITER 12 IMPROVED 27 RESPONSES, MAX RESIDUE= 2.8062053E-08 ITER 13 IMPROVED 19 RESPONSES, MAX RESIDUE= 4.0597202E-09 TIME FOR -YA- = 5.040 SOLVING FOR ALL 42 UNIQUE RESPONSES TOOK 486 CG UPDATES. ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 5.69 TOTAL CPU TIME = 123.7 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 237.5 SECONDS, CPU UTILIZATION IS 52.10% -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 0.9958422 -0.0000129 2 STRETCH 2 3 0.9973393 -0.0000350 3 STRETCH 2 4 1.3028603 0.0000197 4 STRETCH 4 5 1.4062669 -0.0000401 5 STRETCH 5 6 1.3604023 0.0000530 6 STRETCH 6 7 1.4380673 -0.0000042 7 STRETCH 7 8 1.3362896 0.0000054 8 STRETCH 4 9 1.0745427 0.0000061 9 STRETCH 5 10 1.0730250 0.0000032 10 STRETCH 6 11 1.0778070 0.0000108 11 STRETCH 7 12 1.0729292 0.0000089 12 STRETCH 8 13 1.0715692 0.0000066 13 STRETCH 8 14 1.0741962 -0.0000056 14 BEND 1 2 3 116.1792654 0.0000142 15 BEND 3 2 4 121.9864846 0.0000402 16 BEND 3 4 5 99.9119292 -0.0000011 17 BEND 4 5 6 120.3450969 -0.0000284 18 BEND 5 6 7 124.5863507 0.0000082 19 BEND 6 7 8 121.7073186 0.0000266 20 BEND 3 4 9 140.8571209 0.0000644 21 BEND 4 5 10 119.0841299 0.0000319 22 BEND 5 6 11 118.8772889 0.0000351 23 BEND 6 7 12 117.8142629 0.0000229 24 BEND 7 8 13 121.3898105 -0.0000511 25 BEND 7 8 14 122.2666365 0.0000368 26 TORSION 1 3 2 4 -179.9852682 0.0000062 27 TORSION 2 3 4 5 179.9933897 0.0000292 28 TORSION 3 4 5 6 179.9219971 -0.0000533 29 TORSION 4 5 6 7 -179.9494208 0.0000007 30 TORSION 5 6 7 8 -179.8926501 -0.0000042 31 TORSION 2 3 4 9 -0.0373077 -0.0000093 32 TORSION 9 4 5 10 179.9150994 -0.0000172 33 TORSION 10 5 6 11 -179.9255061 0.0000969 34 TORSION 11 6 7 12 -179.8703808 0.0000935 35 TORSION 12 7 8 13 -0.0229638 -0.0000273 36 TORSION 12 7 8 14 -179.9634883 0.0000873 HESSIAN MATRIX IN INTERNAL COORDINATES UNITS ARE HARTREE/BOHR**2, HARTREE/RADIAN**2, OR HARTREE/BOHR*RADIAN TO CONVERT UNITS, USE THE FOLLOWING CONVERSION FACTORS MILLIDYNE/ANGSTROM = 15.569140 * HARTREE/BOHR**2 MILLIDYNE-ANGSTROM/RADIAN**2 = 4.359804 * HARTREE/RADIAN**2 MILLIDYNE/RADIAN = 8.238835 * HARTREE/BOHR*RADIAN 1 2 3 4 5 1 0.5306196 -0.0005594 0.0055422 -0.0058649 0.0031980 2 -0.0005594 0.5324515 0.0028228 0.0035410 0.0030207 3 0.0055422 0.0028228 0.6945796 0.0540578 -0.0308462 4 -0.0058649 0.0035410 0.0540578 0.4673442 0.0507024 5 0.0031980 0.0030207 -0.0308462 0.0507024 0.5961608 6 -0.0015596 -0.0009388 0.0136412 -0.0161363 0.0361185 7 0.0010589 0.0008200 -0.0090997 0.0107109 -0.0158416 8 0.0005719 -0.0041230 0.0063886 0.0018526 0.0008648 9 -0.0001075 -0.0002136 0.0030347 0.0034463 0.0046707 10 0.0000651 0.0001548 -0.0006448 0.0004216 0.0029208 11 -0.0000431 -0.0000272 0.0004151 -0.0008531 0.0017165 12 0.0000112 0.0000156 -0.0001174 0.0002823 -0.0001497 13 0.0000232 0.0000217 -0.0001229 0.0003117 -0.0005473 14 0.0039361 0.0140181 -0.0449663 -0.0028547 -0.0007065 15 -0.0148406 -0.0144076 0.0188210 -0.0234196 -0.0024310 16 0.0023329 0.0318050 0.0271463 0.0194430 0.0029119 17 0.0000685 0.0035176 0.0108365 0.0594302 0.0203326 18 0.0000212 0.0007696 0.0026821 0.0083742 0.0446686 19 -0.0006484 -0.0002300 0.0056024 -0.0054450 0.0159548 20 -0.0034081 -0.0253783 0.0751363 -0.0315573 0.0020791 21 -0.0003484 0.0001670 -0.0018517 0.0436145 -0.0399326 22 0.0000273 0.0000301 -0.0010692 -0.0032912 0.0404595 23 -0.0000493 -0.0000942 0.0007419 -0.0013556 -0.0017778 24 -0.0000428 0.0000169 0.0004327 0.0002785 0.0013720 25 0.0000940 0.0000822 -0.0006090 0.0006952 -0.0010896 26 -0.0000036 -0.0000023 -0.0000035 -0.0000140 0.0000110 27 -0.0000033 -0.0000062 0.0000156 -0.0000601 0.0000111 28 0.0000048 0.0000056 -0.0000170 0.0000567 -0.0000748 29 0.0000023 0.0000040 -0.0000287 0.0000525 -0.0000613 30 -0.0000016 0.0000005 0.0000037 -0.0000032 -0.0000036 31 -0.0000004 0.0000076 0.0000006 0.0000056 0.0000310 32 0.0000010 0.0000015 -0.0000138 0.0000332 0.0000184 33 -0.0000014 0.0000005 0.0000008 0.0000034 -0.0000260 34 -0.0000052 -0.0000046 0.0000185 -0.0000302 0.0000285 35 -0.0000002 -0.0000005 0.0000042 -0.0000071 0.0000051 36 -0.0000021 -0.0000018 -0.0000001 -0.0000045 -0.0000028 6 7 8 9 10 1 -0.0015596 0.0010589 0.0005719 -0.0001075 0.0000651 2 -0.0009388 0.0008200 -0.0041230 -0.0002136 0.0001548 3 0.0136412 -0.0090997 0.0063886 0.0030347 -0.0006448 4 -0.0161363 0.0107109 0.0018526 0.0034463 0.0004216 5 0.0361185 -0.0158416 0.0008648 0.0046707 0.0029208 6 0.4130696 0.0411358 -0.0004852 -0.0000527 0.0029935 7 0.0411358 0.6860309 0.0002416 -0.0002080 0.0007841 8 -0.0004852 0.0002416 0.4011259 -0.0005290 0.0008613 9 -0.0000527 -0.0002080 -0.0005290 0.4019959 -0.0003492 10 0.0029935 0.0007841 0.0008613 -0.0003492 0.3912457 11 0.0034380 0.0050290 0.0000137 0.0005648 -0.0004413 12 0.0005909 0.0013270 -0.0000002 0.0000463 -0.0002101 13 0.0006248 0.0031789 -0.0000037 0.0000080 0.0007435 14 -0.0005877 0.0000890 0.0016208 -0.0004159 -0.0000630 15 -0.0024974 0.0007814 0.0111580 0.0032972 -0.0006186 16 0.0054692 -0.0020751 -0.0131959 -0.0052775 -0.0015124 17 0.0082117 0.0005291 -0.0068690 -0.0197784 -0.0107193 18 0.0095058 0.0085154 0.0001102 -0.0052383 -0.0183665 19 0.0538865 0.0163348 0.0000527 0.0000048 -0.0068562 20 0.0006671 -0.0004547 0.0037245 -0.0027816 -0.0016474 21 0.0017600 0.0009563 0.0035469 0.0017172 -0.0041990 22 -0.0353325 0.0031884 0.0010418 0.0035855 0.0003374 23 0.0444306 -0.0419369 -0.0003545 0.0015040 0.0040962 24 0.0080526 0.0374001 -0.0000276 0.0000383 0.0003629 25 -0.0036090 0.0373094 0.0000263 -0.0003562 0.0012116 26 -0.0000043 0.0000025 0.0000022 0.0000002 -0.0000002 27 0.0000150 0.0000325 -0.0000039 -0.0000338 -0.0000103 28 0.0000491 0.0000206 0.0000058 -0.0000252 -0.0000104 29 0.0000314 0.0000210 -0.0000013 -0.0000157 -0.0000156 30 -0.0000196 0.0000529 -0.0000020 -0.0000177 -0.0000129 31 -0.0000289 -0.0000211 0.0000038 0.0000297 0.0000099 32 -0.0000288 -0.0000326 0.0000038 0.0000456 0.0000150 33 -0.0000293 -0.0000379 -0.0000024 -0.0000171 0.0000074 34 -0.0001116 -0.0000126 0.0000001 -0.0000127 0.0000107 35 -0.0000269 0.0000105 0.0000005 -0.0000003 0.0000063 36 -0.0000197 -0.0000349 -0.0000007 -0.0000054 0.0000078 11 12 13 14 15 1 -0.0000431 0.0000112 0.0000232 0.0039361 -0.0148406 2 -0.0000272 0.0000156 0.0000217 0.0140181 -0.0144076 3 0.0004151 -0.0001174 -0.0001229 -0.0449663 0.0188210 4 -0.0008531 0.0002823 0.0003117 -0.0028547 -0.0234196 5 0.0017165 -0.0001497 -0.0005473 -0.0007065 -0.0024310 6 0.0034380 0.0005909 0.0006248 -0.0005877 -0.0024974 7 0.0050290 0.0013270 0.0031789 0.0000890 0.0007814 8 0.0000137 -0.0000002 -0.0000037 0.0016208 0.0111580 9 0.0005648 0.0000463 0.0000080 -0.0004159 0.0032972 10 -0.0004413 -0.0002101 0.0007435 -0.0000630 -0.0006186 11 0.4021092 0.0006223 -0.0005690 -0.0000132 -0.0000994 12 0.0006223 0.4094949 0.0008616 -0.0000119 -0.0000489 13 -0.0005690 0.0008616 0.4018622 -0.0000029 0.0000354 14 -0.0000132 -0.0000119 -0.0000029 0.3067635 0.1826498 15 -0.0000994 -0.0000489 0.0000354 0.1826498 0.4601790 16 0.0007292 0.0001118 -0.0001065 -0.0202095 -0.1340683 17 -0.0012038 0.0000733 0.0006797 -0.0064546 -0.0173753 18 -0.0072412 0.0016850 -0.0019450 -0.0014344 -0.0050492 19 -0.0199826 0.0062699 -0.0107598 -0.0006542 -0.0027772 20 0.0004430 0.0000424 -0.0000387 0.0001063 0.0981299 21 -0.0016189 -0.0001230 0.0004348 0.0000516 0.0072326 22 -0.0034180 0.0007641 -0.0021111 0.0000064 -0.0014351 23 -0.0002792 0.0018650 -0.0047019 0.0000694 0.0003241 24 -0.0022916 -0.0008006 -0.0193037 -0.0001216 -0.0004347 25 0.0038692 -0.0174033 -0.0013482 0.0000032 0.0001500 26 -0.0000012 -0.0000002 -0.0000018 0.0000248 0.0000303 27 0.0000133 -0.0000047 0.0000192 -0.0000141 0.0000035 28 0.0000131 -0.0000101 0.0000171 -0.0000001 0.0000044 29 0.0000167 -0.0000029 0.0000101 -0.0000013 -0.0000086 30 0.0000045 -0.0000136 0.0000083 -0.0000016 0.0000001 31 -0.0000135 0.0000060 -0.0000194 -0.0000024 -0.0000282 32 -0.0000201 0.0000091 -0.0000303 0.0000016 0.0000028 33 -0.0000157 0.0000096 -0.0000339 -0.0000015 0.0000041 34 -0.0000187 0.0000096 -0.0000396 -0.0000007 0.0000043 35 0.0000002 0.0000250 0.0000179 0.0000003 0.0000029 36 -0.0000003 -0.0000146 -0.0000563 -0.0000002 0.0000016 16 17 18 19 20 1 0.0023329 0.0000685 0.0000212 -0.0006484 -0.0034081 2 0.0318050 0.0035176 0.0007696 -0.0002300 -0.0253783 3 0.0271463 0.0108365 0.0026821 0.0056024 0.0751363 4 0.0194430 0.0594302 0.0083742 -0.0054450 -0.0315573 5 0.0029119 0.0203326 0.0446686 0.0159548 0.0020791 6 0.0054692 0.0082117 0.0095058 0.0538865 0.0006671 7 -0.0020751 0.0005291 0.0085154 0.0163348 -0.0004547 8 -0.0131959 -0.0068690 0.0001102 0.0000527 0.0037245 9 -0.0052775 -0.0197784 -0.0052383 0.0000048 -0.0027816 10 -0.0015124 -0.0107193 -0.0183665 -0.0068562 -0.0016474 11 0.0007292 -0.0012038 -0.0072412 -0.0199826 0.0004430 12 0.0001118 0.0000733 0.0016850 0.0062699 0.0000424 13 -0.0001065 0.0006797 -0.0019450 -0.0107598 -0.0000387 14 -0.0202095 -0.0064546 -0.0014344 -0.0006542 0.0001063 15 -0.1340683 -0.0173753 -0.0050492 -0.0027772 0.0981299 16 0.4070275 0.0344055 0.0060012 0.0041654 0.1428625 17 0.0344055 0.3995024 0.0284600 0.0056693 -0.0016879 18 0.0060012 0.0284600 0.3777979 0.0327124 -0.0024713 19 0.0041654 0.0056693 0.0327124 0.3975221 -0.0001614 20 0.1428625 -0.0016879 -0.0024713 -0.0001614 0.3344071 21 -0.0274700 0.1537480 0.0033004 -0.0023614 -0.0198459 22 -0.0032381 -0.0126477 0.1554523 0.0032791 -0.0042814 23 0.0009978 -0.0010686 -0.0258571 0.1547556 0.0008113 24 0.0006910 0.0019119 0.0049373 0.0259111 0.0000251 25 -0.0005841 0.0006402 -0.0022518 -0.0163858 -0.0002952 26 -0.0000238 0.0000075 0.0000017 -0.0000001 0.0000085 27 -0.0000052 0.0000242 0.0000082 0.0000458 -0.0000818 28 -0.0000547 -0.0000742 0.0000260 0.0000442 -0.0001609 29 -0.0000451 -0.0000187 -0.0000187 0.0000593 -0.0001277 30 -0.0000233 0.0000064 0.0000046 0.0000146 -0.0000649 31 -0.0000251 0.0000113 -0.0000082 -0.0000411 0.0000552 32 -0.0000012 -0.0000049 -0.0000131 -0.0000543 0.0001439 33 0.0000236 0.0000905 -0.0000016 -0.0000564 0.0001188 34 0.0000106 0.0000322 0.0000007 -0.0000944 0.0000727 35 0.0000046 0.0000063 -0.0000133 -0.0000735 0.0000305 36 0.0000012 0.0000143 -0.0000160 -0.0000697 0.0000205 21 22 23 24 25 1 -0.0003484 0.0000273 -0.0000493 -0.0000428 0.0000940 2 0.0001670 0.0000301 -0.0000942 0.0000169 0.0000822 3 -0.0018517 -0.0010692 0.0007419 0.0004327 -0.0006090 4 0.0436145 -0.0032912 -0.0013556 0.0002785 0.0006952 5 -0.0399326 0.0404595 -0.0017778 0.0013720 -0.0010896 6 0.0017600 -0.0353325 0.0444306 0.0080526 -0.0036090 7 0.0009563 0.0031884 -0.0419369 0.0374001 0.0373094 8 0.0035469 0.0010418 -0.0003545 -0.0000276 0.0000263 9 0.0017172 0.0035855 0.0015040 0.0000383 -0.0003562 10 -0.0041990 0.0003374 0.0040962 0.0003629 0.0012116 11 -0.0016189 -0.0034180 -0.0002792 -0.0022916 0.0038692 12 -0.0001230 0.0007641 0.0018650 -0.0008006 -0.0174033 13 0.0004348 -0.0021111 -0.0047019 -0.0193037 -0.0013482 14 0.0000516 0.0000064 0.0000694 -0.0001216 0.0000032 15 0.0072326 -0.0014351 0.0003241 -0.0004347 0.0001500 16 -0.0274700 -0.0032381 0.0009978 0.0006910 -0.0005841 17 0.1537480 -0.0126477 -0.0010686 0.0019119 0.0006402 18 0.0033004 0.1554523 -0.0258571 0.0049373 -0.0022518 19 -0.0023614 0.0032791 0.1547556 0.0259111 -0.0163858 20 -0.0198459 -0.0042814 0.0008113 0.0000251 -0.0002952 21 0.3075021 -0.0197757 -0.0023742 0.0002154 0.0005980 22 -0.0197757 0.3167282 -0.0211472 -0.0009805 -0.0030356 23 -0.0023742 -0.0211472 0.3089944 0.0034636 -0.0182096 24 0.0002154 -0.0009805 0.0034636 0.2695461 0.1191502 25 0.0005980 -0.0030356 -0.0182096 0.1191502 0.2739077 26 -0.0000018 -0.0000017 -0.0000020 0.0000005 0.0000007 27 -0.0000411 -0.0000210 -0.0000203 -0.0000049 -0.0000138 28 -0.0000659 -0.0000249 -0.0000046 -0.0000222 -0.0000414 29 -0.0001254 -0.0000102 -0.0000155 -0.0000213 0.0000003 30 -0.0000358 0.0000041 -0.0000188 -0.0000177 -0.0000707 31 0.0000359 0.0000189 0.0000123 0.0000091 0.0000203 32 0.0000390 0.0000222 0.0000192 0.0000104 0.0000295 33 0.0000958 0.0000115 0.0000302 0.0000068 0.0000271 34 0.0000503 0.0000258 0.0000329 0.0000086 0.0000318 35 0.0000232 0.0000065 -0.0000165 -0.0000589 -0.0000461 36 0.0000205 -0.0000016 -0.0000194 0.0000758 0.0000577 26 27 28 29 30 1 -0.0000036 -0.0000033 0.0000048 0.0000023 -0.0000016 2 -0.0000023 -0.0000062 0.0000056 0.0000040 0.0000005 3 -0.0000035 0.0000156 -0.0000170 -0.0000287 0.0000037 4 -0.0000140 -0.0000601 0.0000567 0.0000525 -0.0000032 5 0.0000110 0.0000111 -0.0000748 -0.0000613 -0.0000036 6 -0.0000043 0.0000150 0.0000491 0.0000314 -0.0000196 7 0.0000025 0.0000325 0.0000206 0.0000210 0.0000529 8 0.0000022 -0.0000039 0.0000058 -0.0000013 -0.0000020 9 0.0000002 -0.0000338 -0.0000252 -0.0000157 -0.0000177 10 -0.0000002 -0.0000103 -0.0000104 -0.0000156 -0.0000129 11 -0.0000012 0.0000133 0.0000131 0.0000167 0.0000045 12 -0.0000002 -0.0000047 -0.0000101 -0.0000029 -0.0000136 13 -0.0000018 0.0000192 0.0000171 0.0000101 0.0000083 14 0.0000248 -0.0000141 -0.0000001 -0.0000013 -0.0000016 15 0.0000303 0.0000035 0.0000044 -0.0000086 0.0000001 16 -0.0000238 -0.0000052 -0.0000547 -0.0000451 -0.0000233 17 0.0000075 0.0000242 -0.0000742 -0.0000187 0.0000064 18 0.0000017 0.0000082 0.0000260 -0.0000187 0.0000046 19 -0.0000001 0.0000458 0.0000442 0.0000593 0.0000146 20 0.0000085 -0.0000818 -0.0001609 -0.0001277 -0.0000649 21 -0.0000018 -0.0000411 -0.0000659 -0.0001254 -0.0000358 22 -0.0000017 -0.0000210 -0.0000249 -0.0000102 0.0000041 23 -0.0000020 -0.0000203 -0.0000046 -0.0000155 -0.0000188 24 0.0000005 -0.0000049 -0.0000222 -0.0000213 -0.0000177 25 0.0000007 -0.0000138 -0.0000414 0.0000003 -0.0000707 26 0.0677072 0.0389347 -0.0036477 -0.0048055 -0.0009279 27 0.0389347 0.2867171 0.1512576 0.1157935 0.0660075 28 -0.0036477 0.1512576 0.2520767 0.1927953 0.0967746 29 -0.0048055 0.1157935 0.1927953 0.2177513 0.0991300 30 -0.0009279 0.0660075 0.0967746 0.0991300 0.0935239 31 0.0144237 -0.1697922 -0.1660502 -0.1301336 -0.0683233 32 0.0002535 -0.1707684 -0.2174701 -0.1775605 -0.0939638 33 0.0006988 -0.1267002 -0.1731538 -0.1535914 -0.0898049 34 0.0015018 -0.0729943 -0.1093000 -0.1093407 -0.0848608 35 0.0008258 -0.0298342 -0.0464251 -0.0473438 -0.0345925 36 0.0001993 -0.0208934 -0.0310441 -0.0311637 -0.0251332 31 32 33 34 35 1 -0.0000004 0.0000010 -0.0000014 -0.0000052 -0.0000002 2 0.0000076 0.0000015 0.0000005 -0.0000046 -0.0000005 3 0.0000006 -0.0000138 0.0000008 0.0000185 0.0000042 4 0.0000056 0.0000332 0.0000034 -0.0000302 -0.0000071 5 0.0000310 0.0000184 -0.0000260 0.0000285 0.0000051 6 -0.0000289 -0.0000288 -0.0000293 -0.0001116 -0.0000269 7 -0.0000211 -0.0000326 -0.0000379 -0.0000126 0.0000105 8 0.0000038 0.0000038 -0.0000024 0.0000001 0.0000005 9 0.0000297 0.0000456 -0.0000171 -0.0000127 -0.0000003 10 0.0000099 0.0000150 0.0000074 0.0000107 0.0000063 11 -0.0000135 -0.0000201 -0.0000157 -0.0000187 0.0000002 12 0.0000060 0.0000091 0.0000096 0.0000096 0.0000250 13 -0.0000194 -0.0000303 -0.0000339 -0.0000396 0.0000179 14 -0.0000024 0.0000016 -0.0000015 -0.0000007 0.0000003 15 -0.0000282 0.0000028 0.0000041 0.0000043 0.0000029 16 -0.0000251 -0.0000012 0.0000236 0.0000106 0.0000046 17 0.0000113 -0.0000049 0.0000905 0.0000322 0.0000063 18 -0.0000082 -0.0000131 -0.0000016 0.0000007 -0.0000133 19 -0.0000411 -0.0000543 -0.0000564 -0.0000944 -0.0000735 20 0.0000552 0.0001439 0.0001188 0.0000727 0.0000305 21 0.0000359 0.0000390 0.0000958 0.0000503 0.0000232 22 0.0000189 0.0000222 0.0000115 0.0000258 0.0000065 23 0.0000123 0.0000192 0.0000302 0.0000329 -0.0000165 24 0.0000091 0.0000104 0.0000068 0.0000086 -0.0000589 25 0.0000203 0.0000295 0.0000271 0.0000318 -0.0000461 26 0.0144237 0.0002535 0.0006988 0.0015018 0.0008258 27 -0.1697922 -0.1707684 -0.1267002 -0.0729943 -0.0298342 28 -0.1660502 -0.2174701 -0.1731538 -0.1093000 -0.0464251 29 -0.1301336 -0.1775605 -0.1535914 -0.1093407 -0.0473438 30 -0.0683233 -0.0939638 -0.0898049 -0.0848608 -0.0345925 31 0.1733203 0.1641914 0.1273733 0.0767854 0.0321255 32 0.1641914 0.2432141 0.1746381 0.1055232 0.0438961 33 0.1273733 0.1746381 0.1993693 0.1019134 0.0423292 34 0.0767854 0.1055232 0.1019134 0.1168839 0.0439402 35 0.0321255 0.0438961 0.0423292 0.0439402 0.0955650 36 0.0217961 0.0294725 0.0298619 0.0291557 -0.0277123 36 1 -0.0000021 2 -0.0000018 3 -0.0000001 4 -0.0000045 5 -0.0000028 6 -0.0000197 7 -0.0000349 8 -0.0000007 9 -0.0000054 10 0.0000078 11 -0.0000003 12 -0.0000146 13 -0.0000563 14 -0.0000002 15 0.0000016 16 0.0000012 17 0.0000143 18 -0.0000160 19 -0.0000697 20 0.0000205 21 0.0000205 22 -0.0000016 23 -0.0000194 24 0.0000758 25 0.0000577 26 0.0001993 27 -0.0208934 28 -0.0310441 29 -0.0311637 30 -0.0251332 31 0.0217961 32 0.0294725 33 0.0298619 34 0.0291557 35 -0.0277123 36 0.0929340 THE HESSIAN MATRIX HAS BEEN PURIFIED --------------- ENERGY GRADIENT --------------- ATOM E'X E'Y E'Z 1 H -0.000014905 0.000001376 -0.000003687 2 N 0.000018941 0.000058035 -0.000008863 3 H -0.000004773 -0.000025120 -0.000010930 4 C -0.000013457 -0.000027863 0.000023583 5 C 0.000099211 0.000036813 -0.000047167 6 C -0.000021586 -0.000027188 -0.000024103 7 C 0.000005466 0.000008888 0.000034653 8 C 0.000018962 -0.000055550 -0.000082997 9 H -0.000032028 -0.000004173 0.000002455 10 H -0.000015481 0.000004111 0.000065187 11 H -0.000017581 -0.000010164 0.000002999 12 H -0.000011224 0.000009050 -0.000017767 13 H 0.000006353 0.000025315 0.000015763 14 H -0.000017899 0.000006470 0.000050874 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 H N X Y Z X Y Z 1 H X 0.378248-0.210808-0.000272-0.361872 0.198896 0.000254 Y-0.210808 0.238993 0.000191 0.203875-0.247877-0.000187 Z-0.000272 0.000191 0.023739 0.000258-0.000190-0.036081 2 N X-0.361872 0.203875 0.000258 1.044959 0.016083-0.000480 Y 0.198896-0.247877-0.000190 0.016083 0.986206 0.000237 Z 0.000254-0.000187-0.036081-0.000480 0.000237 0.128381 3 H X 0.013430 0.033906 0.000004-0.105840-0.055495 0.000025 Y-0.008677-0.012223 0.000001-0.057877-0.497262-0.000066 Z-0.000009-0.000025 0.004679 0.000035-0.000050-0.040885 4 C X-0.032321-0.020151 0.000020-0.492309-0.129596 0.000189 Y 0.026061 0.020654-0.000009-0.162852-0.264297 0.000006 Z 0.000029 0.000020 0.004526 0.000132-0.000010-0.083440 5 C X 0.003937-0.006651-0.000015-0.106907 0.004923 0.000011 Y-0.005044-0.002759 0.000001-0.020682 0.027418 0.000019 Z 0.000002-0.000006 0.009043-0.000007-0.000018 0.019709 6 C X-0.003861 0.002027 0.000011 0.038906 0.017128 0.000012 Y 0.000241 0.001722-0.000002 0.016916-0.000662-0.000012 Z 0.000001 0.000001 0.001833 0.000026 0.000000 0.005338 7 C X 0.001535-0.001656-0.000004-0.021931-0.005466 0.000000 Y 0.000000-0.000486 0.000000-0.004609 0.000747 0.000007 Z-0.000003 0.000002-0.001441 0.000024 0.000013-0.002423 8 C X-0.000595 0.000401 0.000001 0.006572 0.002553-0.000001 Y-0.000538 0.000621 0.000002 0.007976 0.001783-0.000004 Z 0.000001-0.000001-0.000188-0.000007 0.000000-0.000240 9 H X 0.001381-0.000890-0.000004-0.004772-0.048569-0.000013 Y-0.000048 0.001089 0.000006 0.000413-0.009629-0.000012 Z-0.000005 0.000005-0.006578 0.000033 0.000020 0.012217 10 H X 0.000150-0.000073-0.000001 0.003134-0.000951 0.000000 Y 0.000032 0.000247 0.000000 0.000140 0.002758 0.000011 Z-0.000001 0.000002-0.000152 0.000007 0.000008-0.003540 11 H X-0.000012 0.000010-0.000001 0.000027 0.000555 0.000000 Y-0.000072 0.000010 0.000000 0.000305 0.000651-0.000001 Z 0.000002-0.000001 0.000256-0.000011-0.000005 0.000930 12 H X 0.000030 0.000001 0.000000-0.000280-0.000256-0.000002 Y-0.000031 0.000031 0.000001 0.000483 0.000114-0.000002 Z 0.000001-0.000001 0.000149-0.000009-0.000003-0.000140 13 H X-0.000012-0.000017 0.000000-0.000064 0.000099 0.000002 Y 0.000005-0.000034 0.000000-0.000317 0.000012 0.000001 Z 0.000000 0.000000 0.000283-0.000001-0.000002 0.000489 14 H X-0.000038 0.000028 0.000000 0.000377 0.000095 0.000003 Y-0.000018 0.000011-0.000001 0.000146 0.000036 0.000002 Z-0.000001 0.000001-0.000069 0.000000 0.000001-0.000316 3 4 H C X Y Z X Y Z 3 H X 0.097194 0.070236-0.000025-0.000792-0.048951-0.000009 Y 0.070236 0.513909 0.000069-0.008482-0.006993-0.000002 Z-0.000025 0.000069 0.024494-0.000014 0.000014 0.007674 4 C X-0.000792-0.008482-0.000014 0.908576 0.057483-0.000290 Y-0.048951-0.006993 0.000014 0.057483 0.873321 0.000348 Z-0.000009-0.000002 0.007674-0.000290 0.000348 0.219868 5 C X 0.002303 0.007609 0.000010-0.216140 0.110647 0.000140 Y-0.001337 0.002912 0.000007 0.128830-0.242339-0.000163 Z-0.000012 0.000007-0.007793 0.000176-0.000160-0.088549 6 C X-0.000755-0.003856-0.000008-0.115994-0.003908-0.000021 Y 0.000574-0.001590-0.000003 0.005456 0.017254 0.000021 Z 0.000000-0.000002-0.000627-0.000008-0.000004 0.000130 7 C X 0.000464 0.002240 0.000004 0.034368-0.011040-0.000021 Y 0.000301 0.000517 0.000001 0.000805-0.005423-0.000020 Z 0.000001-0.000005 0.000459-0.000057-0.000003 0.012874 8 C X-0.000078-0.000654-0.000002-0.012116 0.001453-0.000008 Y-0.000225-0.000869-0.000004-0.011522 0.004502 0.000019 Z 0.000001 0.000002 0.000095 0.000005-0.000006 0.000635 9 H X-0.005072-0.000127 0.000005-0.076896-0.004596-0.000010 Y-0.000745 0.001900-0.000008-0.017451-0.382580-0.000173 Z 0.000008-0.000003 0.010647-0.000043-0.000185-0.068932 10 H X-0.001049-0.000447 0.000004 0.002291 0.038593 0.000053 Y 0.001496-0.000061-0.000001-0.005909-0.016108-0.000036 Z 0.000006-0.000004 0.001004-0.000027-0.000002 0.004402 11 H X 0.000277 0.000009 0.000000 0.001749-0.002561 0.000004 Y 0.000230-0.000177-0.000001 0.001505 0.001446 0.000006 Z 0.000001 0.000002 0.000265 0.000029 0.000005-0.007846 12 H X-0.000076 0.000072 0.000000 0.000468-0.000342 0.000002 Y 0.000007-0.000071-0.000001-0.000726 0.000757 0.000002 Z 0.000000 0.000001 0.000021 0.000015-0.000006-0.000201 13 H X 0.000011 0.000012 0.000000-0.000390-0.000182-0.000002 Y 0.000012 0.000035 0.000000 0.000138-0.000290-0.000005 Z 0.000000 0.000000-0.000099 0.000006 0.000003-0.001737 14 H X-0.000017-0.000060 0.000000-0.000496 0.000194 0.000002 Y-0.000010-0.000028 0.000002-0.000382 0.000097-0.000006 Z 0.000000-0.000001 0.000064-0.000001-0.000001 0.000598 5 6 C C X Y Z X Y Z 5 C X 0.819249 0.066319 0.000245-0.372468-0.157117-0.000345 Y 0.066319 0.840000 0.001057-0.169605-0.237342-0.000214 Z 0.000245 0.001057 0.153826-0.000363-0.000243-0.078714 6 C X-0.372468-0.169605-0.000363 0.822168 0.071764 0.000422 Y-0.157117-0.237342-0.000243 0.071764 0.791425 0.000418 Z-0.000345-0.000214-0.078714 0.000422 0.000418 0.205641 7 C X-0.079257 0.020485 0.000006-0.225477 0.092389-0.000020 Y-0.024969 0.020488 0.000000 0.101475-0.194580 0.000055 Z 0.000045 0.000003 0.017472-0.000143 0.000054-0.089705 8 C X 0.013289 0.003871-0.000003-0.070140-0.017921 0.000005 Y 0.019433-0.005134-0.000011 0.001081 0.017132-0.000012 Z-0.000014 0.000009 0.003287-0.000006-0.000003 0.005377 9 H X 0.006572 0.030602 0.000032 0.001941 0.002033 0.000002 Y-0.004828-0.013878-0.000021-0.000928 0.001734 0.000001 Z 0.000033-0.000030 0.011624-0.000019 0.000003-0.003833 10 H X-0.073785-0.019200-0.000041 0.001700-0.038219-0.000052 Y-0.018328-0.378410-0.000582 0.001290-0.012199-0.000031 Z-0.000043-0.000641-0.047912 0.000011-0.000025 0.006616 11 H X 0.001369-0.036160-0.000044-0.074311-0.008293 0.000006 Y 0.003302-0.013560-0.000021-0.010975-0.368509-0.000226 Z-0.000048-0.000045 0.011859 0.000049-0.000219-0.061803 12 H X 0.001579 0.000847 0.000007 0.000042 0.037422-0.000038 Y 0.000279 0.001175-0.000010-0.004043-0.013694 0.000019 Z-0.000018 0.000001-0.002327 0.000049 0.000001 0.004647 13 H X-0.000190 0.001003 0.000000-0.003773-0.003428 0.000008 Y-0.001015 0.000995-0.000002-0.002891-0.002337 0.000021 Z-0.000001-0.000005-0.002459 0.000024 0.000019 0.015143 14 H X 0.000450 0.000070 0.000001 0.002022-0.001819-0.000006 Y 0.000397 0.000436 0.000009 0.001442 0.001646-0.000026 Z 0.000000 0.000002 0.000935-0.000018-0.000012-0.010041 7 8 C C X Y Z X Y Z 7 C X 0.844521 0.121884-0.000239-0.474160-0.195287 0.000369 Y 0.121884 0.840672-0.000779-0.208210-0.269256 0.000287 Z-0.000239-0.000779 0.162696 0.000332 0.000234-0.074770 8 C X-0.474160-0.208210 0.000332 0.921249 0.087028-0.000348 Y-0.195287-0.269256 0.000234 0.087028 0.793791-0.000934 Z 0.000369 0.000287-0.074770-0.000348-0.000934 0.174782 9 H X-0.000047-0.000328-0.000001-0.000115-0.000109 0.000000 Y-0.000368 0.000310-0.000002 0.000211 0.000144 0.000000 Z 0.000006-0.000003 0.000401-0.000002 0.000002-0.000045 10 H X 0.001590-0.001302 0.000005 0.000015 0.000431-0.000003 Y 0.001765 0.001426 0.000025-0.000024 0.000224-0.000005 Z 0.000007 0.000000-0.006541 0.000003-0.000002-0.000099 11 H X 0.003347 0.034715 0.000007 0.002390 0.001341-0.000005 Y-0.003817-0.015551-0.000011-0.001449 0.002017 0.000004 Z-0.000062-0.000003 0.009340 0.000007 0.000016-0.002607 12 H X-0.070711-0.002667-0.000015 0.002525-0.038503 0.000052 Y-0.003053-0.380237 0.000411 0.002635-0.012980 0.000029 Z-0.000041 0.000437-0.052904 0.000010 0.000028 0.008577 13 H X-0.017926 0.018982-0.000007-0.314751 0.133133-0.000061 Y-0.022276 0.014771 0.000010 0.142532-0.150502 0.000061 Z 0.000011-0.000022 0.013511-0.000048 0.000065-0.058522 14 H X 0.003683-0.036078 0.000052-0.074084-0.004240 0.000015 Y 0.004199-0.013398 0.000047-0.012427-0.381474 0.000557 Z-0.000017 0.000039 0.011029 0.000053 0.000600-0.056282 9 10 H H X Y Z X Y Z 9 H X 0.082509 0.021254-0.000010-0.004606 0.001695 0.000000 Y 0.021254 0.399719 0.000205 0.002063 0.000315 0.000002 Z-0.000010 0.000205 0.038369-0.000001-0.000014 0.005637 10 H X-0.004606 0.002063-0.000001 0.075996 0.019861 0.000047 Y 0.001695 0.000315-0.000014 0.019861 0.400787 0.000656 Z 0.000000 0.000002 0.005637 0.000047 0.000656 0.029966 11 H X-0.001027 0.000604 0.000000-0.004957-0.001436-0.000008 Y-0.000723 0.000889 0.000002-0.001878 0.000529-0.000003 Z 0.000000 0.000002 0.000263-0.000006-0.000021 0.009416 12 H X 0.000183-0.000187 0.000000-0.000614-0.000698-0.000005 Y-0.000221 0.000002 0.000001 0.000840 0.000521 0.000005 Z 0.000000 0.000000 0.000182-0.000004 0.000002 0.000624 13 H X 0.000021-0.000008 0.000000-0.000031-0.000048 0.000000 Y-0.000005-0.000012-0.000001 0.000075 0.000001 0.000001 Z 0.000000 0.000000-0.000168-0.000001 0.000000 0.000304 14 H X-0.000071 0.000017 0.000000 0.000165 0.000165 0.000001 Y-0.000016-0.000003-0.000002 0.000207-0.000029 0.000003 Z 0.000000 0.000000 0.000217-0.000002-0.000004 0.000275 11 12 H H X Y Z X Y Z 11 H X 0.076722 0.010826 0.000036-0.005030 0.001750 0.000002 Y 0.010826 0.390873 0.000260 0.002197 0.000359-0.000006 Z 0.000036 0.000260 0.035161 0.000001 0.000008 0.004112 12 H X-0.005030 0.002197 0.000001 0.075211 0.003922-0.000007 Y 0.001750 0.000359 0.000008 0.003922 0.402062-0.000465 Z 0.000002-0.000006 0.004112-0.000007-0.000465 0.033276 13 H X 0.000211-0.000105 0.000000 0.001212-0.000014-0.000005 Y-0.000380 0.000271 0.000001 0.000311 0.001288-0.000011 Z 0.000001 0.000003 0.000220-0.000002-0.000012-0.008289 14 H X-0.000756 0.000654 0.000001-0.004541-0.001828 0.000007 Y-0.000979 0.000751-0.000002-0.002120 0.000675 0.000022 Z 0.000003-0.000006 0.000433 0.000007 0.000014 0.012274 13 14 H H X Y Z X Y Z 13 H X 0.329404-0.145319 0.000055 0.006279-0.004109 0.000009 Y-0.145319 0.145825-0.000087 0.029130-0.010024 0.000011 Z 0.000055-0.000087 0.031982-0.000044 0.000039 0.009340 14 H X 0.006279 0.029130-0.000044 0.067029 0.013671-0.000032 Y-0.004109-0.010024 0.000039 0.013671 0.401304-0.000644 Z 0.000009 0.000011 0.009340-0.000032-0.000644 0.031544 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z H D/DX 2.166131362 -0.119427919 0.000290726 D/DY -0.834336837 1.049762534 -0.000123454 D/DZ -0.001034695 -0.000261025 2.067604935 N D/DX -12.539870989 -0.824160196 0.000001267 D/DY -3.402154795 -2.917852180 0.001605189 D/DZ -0.001193235 0.000684012 -5.058226497 H D/DX 1.400151676 0.303705192 0.000692971 D/DY 1.119852195 1.326977632 -0.000479140 D/DZ 0.001803460 -0.000452144 2.204862171 C D/DX 16.736057238 0.693228425 -0.001716830 D/DY -2.182200050 0.721629347 -0.001580395 D/DZ -0.004207912 -0.000428748 1.061346670 C D/DX -15.568967186 -0.579604668 0.000133170 D/DY 1.472369017 -0.657225357 0.002394869 D/DZ -0.000010652 0.003501215 -2.710872963 C D/DX 13.046778599 0.706076537 0.001710317 D/DY 0.983797771 0.104195383 0.001376969 D/DZ 0.003915180 0.000271263 0.253067756 C D/DX -9.608382552 -0.387048322 -0.000181625 D/DY -0.676509296 -0.178850085 -0.002155895 D/DZ 0.008678940 -0.001154641 -1.613208029 C D/DX 2.927180633 0.084411724 -0.000518766 D/DY 2.822376594 0.465488579 -0.001633833 D/DZ -0.004090615 -0.002797888 -1.023433058 H D/DX 0.326630740 -0.081354412 0.000032160 D/DY -0.007933293 0.207036466 -0.000260164 D/DZ 0.002755511 -0.000480176 0.542793973 H D/DX 0.163690135 -0.033279593 -0.000499066 D/DY 0.067779819 -0.043801708 -0.001637139 D/DZ -0.000147698 -0.001486613 1.181156461 H D/DX 0.139443015 0.029197948 -0.000029260 D/DY 0.214761353 -0.155093315 -0.000324137 D/DZ -0.004561562 -0.000478762 0.547459933 H D/DX 0.089377231 -0.153133904 0.000143986 D/DY 0.157824755 -0.103445885 0.001234851 D/DZ -0.003114809 0.000650993 1.040603712 H D/DX 0.258804632 0.133954111 -0.000079421 D/DY 0.154563465 0.300901059 0.000774131 D/DZ 0.000095835 0.000622491 0.800624510 H D/DX 0.462975466 0.227435078 0.000020370 D/DY 0.109809301 -0.119722469 0.000808146 D/DZ 0.001112252 0.001810023 0.706220428 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 H 1.00782 2 N 14.00307 3 H 1.00782 4 C 12.00000 5 C 12.00000 6 C 12.00000 7 C 12.00000 8 C 12.00000 9 H 1.00782 10 H 1.00782 11 H 1.00782 12 H 1.00782 13 H 1.00782 14 H 1.00782 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ------------------------------------------------------------------------------- INTRINSIC VIBRATIONAL FREQUENCIES AND FORCE CONSTANTS FREQUENCIES AND FORCE CONSTANTS IN PARENTHESES SCALED BY 1.000 AND 1.000, RESP. ------------------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FREQUENCIES (CM**-1) -------------------------------------------------- STR. 1 2 3857.8 (3857.8 ) STR. 2 3 3839.8 (3839.8 ) STR. 2 4 1598.0 (1598.0 ) STR. 4 5 1326.0 (1326.0 ) STR. 5 6 1534.0 (1534.0 ) STR. 6 7 1247.8 (1247.8 ) STR. 7 8 1675.9 (1675.9 ) STR. 4 9 3370.5 (3370.5 ) STR. 5 10 3372.8 (3372.8 ) STR. 6 11 3327.2 (3327.2 ) STR. 7 12 3373.5 (3373.5 ) STR. 8 13 3406.2 (3406.2 ) STR. 8 14 3373.0 (3373.0 ) BEND 1 2 3 1867.4 (1867.4 ) BEND 3 2 4 1412.7 (1412.7 ) BEND 3 4 5 624.2 ( 624.2 ) BEND 4 5 6 698.5 ( 698.5 ) BEND 5 6 7 692.1 ( 692.1 ) BEND 6 7 8 708.0 ( 708.0 ) BEND 3 4 9 1525.2 (1525.2 ) BEND 4 5 10 1496.0 (1496.0 ) BEND 5 6 11 1512.0 (1512.0 ) BEND 6 7 12 1494.5 (1494.5 ) BEND 7 8 13 1421.8 (1421.8 ) BEND 7 8 14 1430.5 (1430.5 ) TORS 1 3 2 4 971.8 ( 971.8 ) TORS 2 3 4 5 862.8 ( 862.8 ) TORS 3 4 5 6 582.9 ( 582.9 ) TORS 4 5 6 7 555.3 ( 555.3 ) TORS 5 6 7 8 222.5 ( 222.5 ) TORS 2 3 4 9 1135.7 (1135.7 ) TORS 9 4 5 10 899.4 ( 899.4 ) TORS 10 5 6 11 1100.2 (1100.2 ) TORS 11 6 7 12 701.7 ( 701.7 ) TORS 12 7 8 13 1158.5 (1158.5 ) TORS 12 7 8 14 1116.9 (1116.9 ) -------------------------------------------------------------------- INTERNAL COORDINATE INTRINSIC FORCE CONSTANTS (HARTREES/BOHR**2) (MDYN/ANG) -------------------------------------------------------------------- STR. 1 2 0.5295 ( 0.5295) 8.244 ( 8.244) STR. 2 3 0.5246 ( 0.5246) 8.167 ( 8.167) STR. 2 4 0.6245 ( 0.6245) 9.722 ( 9.722) STR. 4 5 0.3992 ( 0.3992) 6.216 ( 6.216) STR. 5 6 0.5343 ( 0.5343) 8.319 ( 8.319) STR. 6 7 0.3536 ( 0.3536) 5.504 ( 5.504) STR. 7 8 0.6377 ( 0.6377) 9.929 ( 9.929) STR. 4 9 0.3997 ( 0.3997) 6.223 ( 6.223) STR. 5 10 0.4003 ( 0.4003) 6.232 ( 6.232) STR. 6 11 0.3895 ( 0.3895) 6.064 ( 6.064) STR. 7 12 0.4004 ( 0.4004) 6.234 ( 6.234) STR. 8 13 0.4082 ( 0.4082) 6.356 ( 6.356) STR. 8 14 0.4003 ( 0.4003) 6.232 ( 6.232) ------------------------------------ TOTAL ENERGY DISTRIBUTION MATRIX M (VIBR. CONTRIBUTIONS SUM TO 100 %) ------------------------------------ PULAY AND TOROK, ACTA CHIM. ACAD. SCI. HUNG. 47, 273-297 (1966) 1 2 3 4 0.30853E-04 0.25269E-04 0.14012E-04 0.74423E-05 I I I STR. 1 2 0.00000000 0.00000000 0.00000000 0.00000000 STR. 2 3 0.00000000 0.00000000 0.00000000 0.00000000 STR. 2 4 0.00000000 0.00000000 0.00000000 0.00000000 STR. 4 5 0.00000000 0.00000000 0.00000000 0.00000000 STR. 5 6 0.00000000 0.00000000 0.00000000 0.00000000 STR. 6 7 0.00000000 0.00000000 0.00000000 0.00000000 STR. 7 8 0.00000000 0.00000000 0.00000000 0.00000000 STR. 4 9 0.00000000 0.00000000 0.00000000 0.00000000 STR. 5 10 0.00000000 0.00000000 0.00000000 0.00000000 STR. 6 11 0.00000000 0.00000000 0.00000000 0.00000000 STR. 7 12 0.00000000 0.00000000 0.00000000 0.00000000 STR. 8 13 0.00000000 0.00000000 0.00000000 0.00000000 STR. 8 14 0.00000000 0.00000000 0.00000000 0.00000000 BEND 1 2 3 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 BEND 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 BEND 5 6 7 0.00000000 0.00000000 0.00000000 0.00000000 BEND 6 7 8 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 4 9 0.00000000 0.00000000 0.00000000 0.00000000 BEND 4 5 10 0.00000000 0.00000000 0.00000000 0.00000000 BEND 5 6 11 0.00000000 0.00000000 0.00000000 0.00000000 BEND 6 7 12 0.00000000 0.00000000 0.00000000 0.00000000 BEND 7 8 13 0.00000000 0.00000000 0.00000000 0.00000000 BEND 7 8 14 0.00000000 0.00000000 0.00000000 0.00000000 TORS 1 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 TORS 3 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 TORS 4 5 6 7 0.00000000 0.00000000 0.00000000 0.00000000 TORS 5 6 7 8 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 9 0.00000000 0.00000000 0.00000000 0.00000000 TORS 9 4 5 10 0.00000000 0.00000000 0.00000000 0.00000000 TORS 10 5 6 11 0.00000000 0.00000000 0.00000000 0.00000000 TORS 11 6 7 12 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 13 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 14 0.00000000 0.00000000 0.00000000 0.00000000 5 6 7 8 0.17453E-04 0.22027E-04 113.11 169.10 STR. 1 2 0.00000000 0.00000000 0.00000000 0.00000789 STR. 2 3 0.00000000 0.00000000 0.00000000 -0.00013033 STR. 2 4 0.00000000 0.00000000 0.00000000 0.00112984 STR. 4 5 0.00000000 0.00000000 0.00000000 0.00085469 STR. 5 6 0.00000000 0.00000000 0.00000000 -0.00020995 STR. 6 7 0.00000000 0.00000000 0.00000001 0.00212716 STR. 7 8 0.00000000 0.00000000 0.00000000 0.00061442 STR. 4 9 0.00000000 0.00000000 0.00000000 0.00000252 STR. 5 10 0.00000000 0.00000000 0.00000000 -0.00009562 STR. 6 11 0.00000000 0.00000000 0.00000000 -0.00002446 STR. 7 12 0.00000000 0.00000000 0.00000000 -0.00001164 STR. 8 13 0.00000000 0.00000000 0.00000000 0.00002184 STR. 8 14 0.00000000 0.00000000 0.00000000 0.00002470 BEND 1 2 3 0.00000000 0.00000000 0.00000000 -0.00004987 BEND 3 2 4 0.00000000 0.00000000 0.00000000 -0.00542800 BEND 3 4 5 0.00000000 0.00000000 0.00000001 0.12612848 BEND 4 5 6 0.00000000 0.00000000 0.00000058 0.36646819 BEND 5 6 7 0.00000000 0.00000000 0.00000022 0.37221161 BEND 6 7 8 0.00000000 0.00000000 -0.00000003 0.13056940 BEND 3 4 9 0.00000000 0.00000000 0.00000000 -0.00265889 BEND 4 5 10 0.00000000 0.00000000 0.00000000 -0.00174724 BEND 5 6 11 0.00000000 0.00000000 0.00000000 0.00176038 BEND 6 7 12 0.00000000 0.00000000 0.00000000 0.00466180 BEND 7 8 13 0.00000000 0.00000000 0.00000000 0.00224376 BEND 7 8 14 0.00000000 0.00000000 -0.00000001 0.00152360 TORS 1 3 2 4 0.00000000 0.00000000 0.00016337 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 0.01150287 0.00000002 TORS 3 4 5 6 0.00000000 0.00000000 0.36332115 0.00000106 TORS 4 5 6 7 0.00000000 0.00000000 0.18073601 0.00000359 TORS 5 6 7 8 0.00000000 0.00000000 0.44857239 0.00000069 TORS 2 3 4 9 0.00000000 0.00000000 -0.00243732 -0.00000002 TORS 9 4 5 10 0.00000000 0.00000000 -0.00357203 0.00000000 TORS 10 5 6 11 0.00000000 0.00000000 -0.00137669 0.00000004 TORS 11 6 7 12 0.00000000 0.00000000 0.00186519 0.00000030 TORS 12 7 8 13 0.00000000 0.00000000 -0.00056703 0.00000000 TORS 12 7 8 14 0.00000000 0.00000000 0.00179135 0.00000003 9 10 11 12 238.24 309.31 403.38 483.60 STR. 1 2 0.00000000 0.00000000 0.00011040 0.00012667 STR. 2 3 0.00000000 -0.00000001 -0.00007800 0.00018262 STR. 2 4 0.00000003 0.00000003 0.00157255 0.02757124 STR. 4 5 -0.00000003 -0.00000010 0.00803850 0.11966594 STR. 5 6 0.00000002 0.00000023 0.02939851 0.09481555 STR. 6 7 -0.00000010 -0.00000001 0.00913044 0.14781306 STR. 7 8 0.00000002 0.00000003 0.00317964 0.02560630 STR. 4 9 0.00000000 0.00000000 -0.00000247 0.00006868 STR. 5 10 0.00000000 0.00000000 -0.00006019 -0.00017114 STR. 6 11 0.00000000 0.00000000 0.00004497 -0.00021288 STR. 7 12 0.00000000 0.00000000 -0.00018648 0.00004441 STR. 8 13 0.00000000 0.00000000 0.00018867 0.00014161 STR. 8 14 0.00000000 0.00000000 0.00000355 0.00002392 BEND 1 2 3 0.00000000 0.00000000 -0.00031165 0.00043857 BEND 3 2 4 -0.00000002 -0.00000009 -0.02187329 -0.00104392 BEND 3 4 5 0.00000039 0.00000148 0.41873285 0.00203333 BEND 4 5 6 0.00000332 0.00000027 0.05191771 0.26803245 BEND 5 6 7 0.00000116 0.00000004 0.03300765 0.29643431 BEND 6 7 8 0.00000019 0.00000135 0.43217966 0.00313887 BEND 3 4 9 -0.00000002 -0.00000007 -0.00620668 0.00503020 BEND 4 5 10 0.00000003 0.00000010 0.00795314 0.01262402 BEND 5 6 11 0.00000004 0.00000001 -0.00155718 -0.00707738 BEND 6 7 12 0.00000000 0.00000006 0.00465697 0.00412950 BEND 7 8 13 0.00000000 0.00000001 0.01196210 -0.00023355 BEND 7 8 14 0.00000000 -0.00000001 0.01819550 0.00081653 TORS 1 3 2 4 0.00044549 -0.00152762 0.00000000 0.00000000 TORS 2 3 4 5 0.02622762 -0.04388768 -0.00000009 0.00000017 TORS 3 4 5 6 0.14487777 0.22165108 -0.00000010 0.00000071 TORS 4 5 6 7 0.25831669 0.19671158 0.00000050 -0.00000008 TORS 5 6 7 8 0.39411969 0.10729026 0.00000023 -0.00000018 TORS 2 3 4 9 0.00030360 0.05883186 0.00000023 -0.00000016 TORS 9 4 5 10 -0.00225510 0.31620953 0.00000191 -0.00000030 TORS 10 5 6 11 0.02405370 0.10153054 0.00000062 -0.00000008 TORS 11 6 7 12 0.14715824 0.03854218 -0.00000007 0.00000094 TORS 12 7 8 13 -0.00021630 0.00335053 -0.00000005 0.00000003 TORS 12 7 8 14 0.00696357 0.00129440 -0.00000004 0.00000005 13 14 15 16 628.59 679.65 764.02 977.08 STR. 1 2 0.00014636 0.00000000 0.00000000 0.00000000 STR. 2 3 0.00003755 0.00000001 0.00000000 0.00000000 STR. 2 4 0.01478190 0.00000003 0.00000002 0.00000000 STR. 4 5 0.00627291 0.00000000 -0.00000002 0.00000000 STR. 5 6 0.00163751 0.00000018 0.00000017 0.00000003 STR. 6 7 0.00366304 0.00000010 -0.00000004 0.00000000 STR. 7 8 0.00846540 0.00000027 0.00000002 0.00000000 STR. 4 9 -0.00012012 0.00000000 0.00000000 0.00000000 STR. 5 10 0.00003415 0.00000000 0.00000000 0.00000000 STR. 6 11 -0.00005771 0.00000000 0.00000000 0.00000000 STR. 7 12 -0.00018429 0.00000000 0.00000000 0.00000000 STR. 8 13 0.00015954 0.00000001 0.00000000 0.00000000 STR. 8 14 0.00000096 0.00000000 0.00000000 0.00000000 BEND 1 2 3 -0.00037078 0.00000002 0.00000000 0.00000001 BEND 3 2 4 -0.01970289 -0.00000014 0.00000000 0.00000004 BEND 3 4 5 0.40538414 0.00000431 0.00000002 0.00000002 BEND 4 5 6 0.11928527 0.00000054 0.00000010 0.00000000 BEND 5 6 7 0.10875929 0.00000199 0.00000025 0.00000000 BEND 6 7 8 0.27646926 0.00000312 0.00000008 0.00000000 BEND 3 4 9 0.00438972 -0.00000017 0.00000000 0.00000004 BEND 4 5 10 0.00135287 0.00000006 0.00000002 0.00000004 BEND 5 6 11 0.02685856 0.00000035 0.00000006 0.00000000 BEND 6 7 12 -0.00527721 -0.00000004 0.00000002 0.00000001 BEND 7 8 13 0.01835085 0.00000028 0.00000002 0.00000002 BEND 7 8 14 0.02965260 0.00000060 0.00000004 0.00000002 TORS 1 3 2 4 0.00000010 0.02808858 0.09371265 0.72937901 TORS 2 3 4 5 0.00000420 0.49586429 0.20399976 -0.24939075 TORS 3 4 5 6 0.00000079 0.10439781 -0.09739321 -0.07003923 TORS 4 5 6 7 0.00000186 0.02580003 0.24787283 0.00068589 TORS 5 6 7 8 0.00000007 0.04064871 0.03817735 -0.00586914 TORS 2 3 4 9 -0.00000157 -0.14775941 0.21877481 0.46556842 TORS 9 4 5 10 -0.00000221 -0.17347808 0.05419620 0.14081382 TORS 10 5 6 11 0.00000005 0.04554711 -0.08999529 -0.02302638 TORS 11 6 7 12 0.00000619 0.49207489 0.23823482 -0.00166457 TORS 12 7 8 13 0.00000080 0.05051219 0.05341300 0.00679942 TORS 12 7 8 14 0.00000083 0.03829241 0.03900632 0.00674329 17 18 19 20 1044.5 1067.7 1111.7 1145.9 STR. 1 2 0.00000000 0.00000053 0.00000000 0.00000000 STR. 2 3 0.00000000 -0.00000742 0.00000000 0.00000000 STR. 2 4 0.00000001 0.00302949 0.00000000 0.00000008 STR. 4 5 0.00000044 -0.00030640 0.00000004 0.00000004 STR. 5 6 0.00000013 0.00882215 0.00000001 0.00000037 STR. 6 7 0.00000130 0.22965581 0.00000022 0.00000002 STR. 7 8 0.00000004 0.02073611 0.00000007 0.00000019 STR. 4 9 0.00000000 -0.00001046 0.00000000 0.00000000 STR. 5 10 0.00000002 0.00004259 0.00000000 0.00000001 STR. 6 11 0.00000000 0.00046403 0.00000000 0.00000000 STR. 7 12 0.00000000 0.00017587 0.00000000 0.00000000 STR. 8 13 0.00000000 0.00011996 0.00000000 0.00000000 STR. 8 14 0.00000000 -0.00028550 0.00000000 0.00000000 BEND 1 2 3 -0.00000005 -0.00013961 0.00000000 -0.00000002 BEND 3 2 4 0.00000044 0.00977137 0.00000000 0.00000046 BEND 3 4 5 0.00000043 0.00944333 0.00000000 0.00000002 BEND 4 5 6 0.00000028 0.04528496 -0.00000002 0.00000004 BEND 5 6 7 0.00000058 0.04513586 0.00000005 0.00000010 BEND 6 7 8 0.00000002 0.00002652 0.00000006 0.00000000 BEND 3 4 9 -0.00000021 0.00595485 -0.00000001 0.00000011 BEND 4 5 10 0.00000000 0.00050439 0.00000017 0.00000007 BEND 5 6 11 0.00000001 0.01283382 0.00000000 -0.00000001 BEND 6 7 12 0.00000055 0.04724927 -0.00000002 0.00000001 BEND 7 8 13 0.00000244 0.32555665 0.00000001 0.00000068 BEND 7 8 14 0.00000189 0.23593197 0.00000009 0.00000050 TORS 1 3 2 4 0.09687885 0.00000066 0.00262152 0.01764152 TORS 2 3 4 5 0.46837338 0.00000305 0.01071058 0.00751623 TORS 3 4 5 6 0.21247899 0.00000053 0.11257872 0.01091597 TORS 4 5 6 7 -0.02610789 -0.00000009 0.10433153 0.01446940 TORS 5 6 7 8 -0.01413805 0.00000002 -0.01573886 -0.00138969 TORS 2 3 4 9 -0.36452582 -0.00000144 -0.14390027 0.03516565 TORS 9 4 5 10 0.64821521 0.00000336 0.15518603 0.02063627 TORS 10 5 6 11 -0.07580782 0.00000378 0.48484539 0.34053409 TORS 11 6 7 12 -0.02129384 -0.00000012 -0.00704970 0.10933774 TORS 12 7 8 13 0.03227623 0.00000001 -0.02100099 0.15529819 TORS 12 7 8 14 0.04364243 0.00000012 0.31741536 0.28987195 21 22 23 24 1166.6 1215.0 1223.0 1308.9 STR. 1 2 0.00057577 0.00000000 0.00000000 0.00001788 STR. 2 3 -0.00020262 0.00000000 0.00000000 0.00007311 STR. 2 4 0.04663166 0.00000000 0.00000001 0.02646195 STR. 4 5 0.33373802 0.00000003 0.00000001 0.06894564 STR. 5 6 0.00273090 0.00000001 0.00000000 -0.00001550 STR. 6 7 0.02271113 0.00000000 0.00000002 0.36883189 STR. 7 8 0.01142076 0.00000001 0.00000007 0.00707998 STR. 4 9 0.00041602 0.00000000 0.00000000 0.00050788 STR. 5 10 0.00076285 0.00000000 0.00000000 0.00010949 STR. 6 11 -0.00002295 0.00000000 0.00000000 0.00078129 STR. 7 12 0.00002699 0.00000000 0.00000000 0.00134981 STR. 8 13 0.00007689 0.00000000 0.00000000 -0.00010765 STR. 8 14 0.00000772 0.00000000 0.00000000 -0.00003498 BEND 1 2 3 0.01199370 0.00000000 0.00000000 -0.00274302 BEND 3 2 4 0.44678312 0.00000000 0.00000001 0.03482128 BEND 3 4 5 -0.02145786 0.00000000 0.00000000 -0.00431881 BEND 4 5 6 0.00298722 0.00000001 0.00000002 -0.00220142 BEND 5 6 7 0.01617522 -0.00000001 0.00000004 0.02138503 BEND 6 7 8 0.00220093 0.00000001 0.00000000 0.01222595 BEND 3 4 9 0.05271579 0.00000001 0.00000012 0.07160134 BEND 4 5 10 0.06062291 0.00000001 0.00000001 0.07577737 BEND 5 6 11 0.00228223 0.00000004 0.00000000 0.01108573 BEND 6 7 12 -0.00013637 0.00000002 0.00000002 0.16921863 BEND 7 8 13 0.00638960 0.00000006 0.00000000 0.04471036 BEND 7 8 14 0.00056945 0.00000015 0.00000023 0.09443628 TORS 1 3 2 4 -0.00000002 0.01554261 0.01705329 0.00000000 TORS 2 3 4 5 0.00000039 0.02437115 0.04470477 -0.00000001 TORS 3 4 5 6 0.00000005 -0.00267771 -0.00011447 0.00000009 TORS 4 5 6 7 0.00000000 -0.00117348 -0.00164852 0.00000007 TORS 5 6 7 8 -0.00000001 0.00498893 0.00333750 0.00000003 TORS 2 3 4 9 -0.00000019 0.33636785 0.54361363 -0.00000002 TORS 9 4 5 10 0.00000033 -0.00232514 -0.15363035 0.00000024 TORS 10 5 6 11 0.00000012 0.03079310 0.16289758 0.00000001 TORS 11 6 7 12 0.00000018 0.01257733 -0.00979023 -0.00000001 TORS 12 7 8 13 -0.00000001 0.49034541 0.22978840 0.00000000 TORS 12 7 8 14 0.00000008 0.09118960 0.16378782 0.00000009 25 26 27 28 1372.4 1437.7 1473.8 1478.4 STR. 1 2 -0.00006319 0.00001523 0.00004877 0.00010121 STR. 2 3 -0.00002548 0.00000380 0.00000614 0.00006568 STR. 2 4 0.01491551 0.04351755 0.02900290 0.01192765 STR. 4 5 0.21316960 0.00054929 0.01200378 0.03864051 STR. 5 6 0.07104416 0.14854249 0.01024264 0.12781273 STR. 6 7 0.06526071 0.01746635 -0.00080658 -0.00013355 STR. 7 8 0.03542214 0.00852806 0.23374839 0.00093540 STR. 4 9 0.00100319 0.00008790 0.00001738 0.00023718 STR. 5 10 0.00008912 0.00077727 0.00003082 0.00183353 STR. 6 11 -0.00004914 0.00111780 0.00032607 0.00051514 STR. 7 12 0.00014524 0.00028343 0.00100624 0.00009848 STR. 8 13 0.00013249 -0.00008140 0.00023363 -0.00000548 STR. 8 14 0.00009900 0.00003522 0.00150155 -0.00005347 BEND 1 2 3 -0.00438281 0.00211754 0.00243969 -0.00070461 BEND 3 2 4 0.06973873 0.00445684 0.00203628 0.05533660 BEND 3 4 5 -0.00365237 0.00303203 0.00330388 0.03717030 BEND 4 5 6 0.00651291 0.08770959 0.00071166 0.05421343 BEND 5 6 7 0.03688618 0.07380725 -0.00138073 -0.02991608 BEND 6 7 8 0.00136762 0.10752664 0.03562640 0.00169265 BEND 3 4 9 0.26859813 -0.00057988 0.03170889 0.06156403 BEND 4 5 10 0.01533075 0.33658362 0.14449311 0.00100258 BEND 5 6 11 0.14472628 0.00553518 0.02048912 0.56226612 BEND 6 7 12 0.03944043 0.03958805 0.32163245 0.05958784 BEND 7 8 13 0.02475450 0.04019149 -0.00386264 0.01167008 BEND 7 8 14 -0.00046400 0.07918846 0.15544002 0.00414193 TORS 1 3 2 4 -0.00000001 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 0.00000004 -0.00000001 -0.00000001 0.00000006 TORS 3 4 5 6 0.00000001 -0.00000004 -0.00000001 -0.00000001 TORS 4 5 6 7 0.00000000 0.00000001 0.00000005 0.00000002 TORS 5 6 7 8 0.00000000 0.00000003 0.00000001 0.00000000 TORS 2 3 4 9 -0.00000002 0.00000003 0.00000000 0.00000003 TORS 9 4 5 10 0.00000008 0.00000008 0.00000000 0.00000000 TORS 10 5 6 11 0.00000006 0.00000000 0.00000005 0.00000000 TORS 11 6 7 12 0.00000007 0.00000009 0.00000003 0.00000004 TORS 12 7 8 13 -0.00000001 0.00000000 -0.00000001 0.00000000 TORS 12 7 8 14 0.00000008 0.00000001 0.00000003 0.00000000 29 30 31 32 1537.7 1601.3 1724.3 1761.7 STR. 1 2 -0.00002013 0.00012322 0.00060390 -0.00005839 STR. 2 3 -0.00034139 0.00009932 0.00050336 -0.00008842 STR. 2 4 0.37094314 0.02402861 0.19996286 0.04325974 STR. 4 5 0.00869779 0.00003213 0.04263850 0.11429551 STR. 5 6 0.00538764 0.04681879 0.12700792 0.31063245 STR. 6 7 0.00124636 0.01438005 0.02486455 0.03161458 STR. 7 8 0.00415961 0.07729959 0.06447423 -0.00049155 STR. 4 9 0.00354840 -0.00001155 0.00005100 -0.00000448 STR. 5 10 -0.00004801 0.00015746 0.00069648 0.00017282 STR. 6 11 0.00000293 0.00013145 0.00019309 0.00041187 STR. 7 12 0.00004637 0.00011007 0.00035337 0.00001303 STR. 8 13 0.00001771 0.00042861 0.00031690 -0.00000013 STR. 8 14 0.00001148 -0.00013835 0.00021986 0.00000367 BEND 1 2 3 -0.01401585 0.00873392 0.11060055 0.01026776 BEND 3 2 4 0.37706167 0.01443527 0.00006018 0.00499782 BEND 3 4 5 0.00008702 0.00142364 -0.00673122 0.01520609 BEND 4 5 6 0.00029923 -0.00083772 0.00477113 -0.00616063 BEND 5 6 7 0.00078092 0.00643378 0.00000750 -0.00074083 BEND 6 7 8 -0.00008536 0.00209330 0.00048299 -0.00045138 BEND 3 4 9 0.14694495 0.02388857 0.18821962 0.13403477 BEND 4 5 10 0.08801166 0.05332248 0.00266508 0.19864935 BEND 5 6 11 -0.00006391 0.00156792 0.06881276 0.12504928 BEND 6 7 12 0.00199507 0.18246334 0.00056957 0.01836658 BEND 7 8 13 0.00248254 0.36126735 0.08489681 0.00096821 BEND 7 8 14 0.00285005 0.18174849 0.08375891 0.00005202 TORS 1 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 -0.00000001 0.00000000 0.00000000 0.00000000 TORS 3 4 5 6 0.00000002 0.00000000 0.00000001 -0.00000001 TORS 4 5 6 7 0.00000001 0.00000000 -0.00000001 0.00000000 TORS 5 6 7 8 0.00000000 0.00000001 0.00000001 0.00000001 TORS 2 3 4 9 0.00000000 0.00000000 0.00000000 0.00000011 TORS 9 4 5 10 0.00000008 0.00000001 0.00000001 0.00000003 TORS 10 5 6 11 0.00000000 0.00000000 -0.00000001 0.00000002 TORS 11 6 7 12 0.00000000 0.00000007 0.00000001 0.00000015 TORS 12 7 8 13 0.00000000 0.00000013 0.00000004 -0.00000001 TORS 12 7 8 14 0.00000000 0.00000005 0.00000005 0.00000000 33 34 35 36 1822.0 1897.4 3330.9 3343.4 STR. 1 2 0.00008180 -0.00004666 0.00000410 0.00000101 STR. 2 3 0.00008053 -0.00004730 -0.00000011 0.00000046 STR. 2 4 0.01897136 0.11689335 0.00001703 0.00000170 STR. 4 5 0.02336664 0.00583987 0.00000854 0.00000022 STR. 5 6 0.00482448 0.00516286 0.00278301 0.00003159 STR. 6 7 0.05395540 0.00594810 0.00134357 -0.00000266 STR. 7 8 0.47526461 0.01152431 0.00008999 0.00729968 STR. 4 9 0.00000465 0.00019163 0.00200859 0.00005497 STR. 5 10 0.00013698 0.00000447 0.00337251 0.00004800 STR. 6 11 -0.00001963 0.00000606 0.96115157 0.01861706 STR. 7 12 0.00131603 0.00002219 0.01346103 0.00753255 STR. 8 13 0.00249290 0.00005957 0.00506400 0.32621944 STR. 8 14 0.00190988 0.00005297 0.01083707 0.64103570 BEND 1 2 3 0.07700369 0.79974026 -0.00000015 -0.00000001 BEND 3 2 4 -0.01085105 0.03800640 -0.00000341 -0.00000005 BEND 3 4 5 -0.00191084 0.01460039 0.00000102 -0.00000001 BEND 4 5 6 -0.00013182 0.00160311 0.00006349 0.00001077 BEND 5 6 7 0.02025226 0.00065246 -0.00022389 -0.00001133 BEND 6 7 8 -0.00487472 -0.00003468 -0.00007672 -0.00005278 BEND 3 4 9 0.02547493 -0.00928787 0.00000445 0.00000018 BEND 4 5 10 0.00273311 -0.00001192 -0.00001231 0.00000069 BEND 5 6 11 0.02140840 0.00388064 -0.00004233 0.00002269 BEND 6 7 12 0.10829676 0.00333517 0.00017014 0.00001397 BEND 7 8 13 0.06887594 0.00059156 0.00000441 -0.00059016 BEND 7 8 14 0.11133749 0.00131305 -0.00002559 -0.00023366 TORS 1 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 TORS 3 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 TORS 4 5 6 7 0.00000001 0.00000000 0.00000000 0.00000000 TORS 5 6 7 8 -0.00000001 0.00000000 0.00000000 0.00000000 TORS 2 3 4 9 0.00000001 0.00000001 0.00000000 0.00000000 TORS 9 4 5 10 0.00000000 0.00000000 0.00000000 0.00000000 TORS 10 5 6 11 0.00000001 0.00000000 0.00000000 0.00000000 TORS 11 6 7 12 0.00000007 0.00000000 0.00000000 0.00000000 TORS 12 7 8 13 0.00000003 0.00000000 0.00000000 0.00000000 TORS 12 7 8 14 0.00000010 0.00000000 0.00000000 0.00000000 37 38 39 40 3374.1 3379.3 3383.3 3445.7 STR. 1 2 0.00004900 0.00001700 0.00008140 0.00000001 STR. 2 3 0.00008774 0.00003591 0.00001976 0.00000000 STR. 2 4 0.00075168 0.00039618 0.00133444 0.00000001 STR. 4 5 0.00309782 0.00040963 0.00000909 0.00000000 STR. 5 6 0.00125880 0.00011413 0.00108405 0.00000275 STR. 6 7 0.00014618 0.00071731 0.00000660 0.00004694 STR. 7 8 0.00037594 0.00330665 0.00029647 0.00065676 STR. 4 9 0.43392063 0.17247180 0.38526556 0.00000004 STR. 5 10 0.46588604 0.00001603 0.52619579 0.00000398 STR. 6 11 0.00040999 0.00558983 0.01030130 0.00032166 STR. 7 12 0.09030820 0.79101503 0.07248939 0.02058272 STR. 8 13 0.00037841 0.00331062 0.00039086 0.66044095 STR. 8 14 0.00231808 0.02204303 0.00216376 0.31821959 BEND 1 2 3 0.00004092 0.00000511 -0.00000147 0.00000000 BEND 3 2 4 0.00042831 0.00017290 0.00032805 0.00000000 BEND 3 4 5 0.00097771 0.00013089 -0.00002153 0.00000000 BEND 4 5 6 -0.00042469 -0.00001034 -0.00010844 0.00000043 BEND 5 6 7 -0.00001124 0.00026909 0.00006322 0.00001785 BEND 6 7 8 -0.00009480 -0.00031690 -0.00000110 0.00038161 BEND 3 4 9 -0.00004585 -0.00000940 0.00001743 0.00000004 BEND 4 5 10 0.00005244 0.00009697 -0.00001103 0.00000048 BEND 5 6 11 0.00006212 0.00000550 0.00008583 0.00000685 BEND 6 7 12 0.00001792 0.00000111 -0.00002153 0.00003999 BEND 7 8 13 0.00000064 0.00007178 0.00000897 -0.00031483 BEND 7 8 14 0.00000799 0.00014013 0.00002314 -0.00040782 TORS 1 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 TORS 3 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 TORS 4 5 6 7 0.00000000 0.00000000 0.00000000 0.00000000 TORS 5 6 7 8 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 9 0.00000000 0.00000000 0.00000000 0.00000000 TORS 9 4 5 10 0.00000001 0.00000000 0.00000000 0.00000000 TORS 10 5 6 11 0.00000000 0.00000000 0.00000000 0.00000000 TORS 11 6 7 12 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 13 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 14 0.00000000 0.00000000 0.00000000 0.00000000 41 42 3788.8 3911.0 STR. 1 2 0.41323027 0.58484597 STR. 2 3 0.58409979 0.41562530 STR. 2 4 0.00285308 0.00004436 STR. 4 5 0.00002340 0.00000797 STR. 5 6 0.00006752 0.00000165 STR. 6 7 0.00001190 0.00000016 STR. 7 8 0.00000634 0.00000007 STR. 4 9 0.00001024 0.00028080 STR. 5 10 0.00000454 0.00000001 STR. 6 11 0.00000024 0.00000041 STR. 7 12 0.00000197 0.00000000 STR. 8 13 0.00000006 0.00000000 STR. 8 14 0.00000058 0.00000001 BEND 1 2 3 -0.00065273 -0.00000909 BEND 3 2 4 0.00009734 0.00036976 BEND 3 4 5 0.00106031 -0.00062943 BEND 4 5 6 -0.00000145 -0.00000017 BEND 5 6 7 0.00000022 0.00000000 BEND 6 7 8 0.00000183 0.00000002 BEND 3 4 9 -0.00082090 -0.00053823 BEND 4 5 10 0.00000457 0.00000041 BEND 5 6 11 0.00000092 0.00000000 BEND 6 7 12 -0.00000010 0.00000002 BEND 7 8 13 0.00000007 0.00000000 BEND 7 8 14 -0.00000003 0.00000000 TORS 1 3 2 4 0.00000000 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 TORS 3 4 5 6 0.00000000 0.00000000 TORS 4 5 6 7 0.00000000 0.00000000 TORS 5 6 7 8 0.00000000 0.00000000 TORS 2 3 4 9 0.00000000 0.00000000 TORS 9 4 5 10 0.00000000 0.00000000 TORS 10 5 6 11 0.00000000 0.00000000 TORS 11 6 7 12 0.00000000 0.00000000 TORS 12 7 8 13 0.00000000 0.00000000 TORS 12 7 8 14 0.00000000 0.00000000 ------------------------------------ NORMAL MODES IN INTERNAL COORDINATES ------------------------------------ 1 2 3 4 0.30853E-04 0.25269E-04 0.14012E-04 0.74423E-05 I I I STR. 1 2 0.00000000 0.00000000 0.00000000 0.00000000 STR. 2 3 0.00000000 0.00000000 0.00000000 0.00000000 STR. 2 4 0.00000000 0.00000000 0.00000000 0.00000000 STR. 4 5 0.00000000 0.00000000 0.00000000 0.00000000 STR. 5 6 0.00000000 0.00000000 0.00000000 0.00000000 STR. 6 7 0.00000000 0.00000000 0.00000000 0.00000000 STR. 7 8 0.00000000 0.00000000 0.00000000 0.00000000 STR. 4 9 0.00000000 0.00000000 0.00000000 0.00000000 STR. 5 10 0.00000000 0.00000000 0.00000000 0.00000000 STR. 6 11 0.00000000 0.00000000 0.00000000 0.00000000 STR. 7 12 0.00000000 0.00000000 0.00000000 0.00000000 STR. 8 13 0.00000000 0.00000000 0.00000000 0.00000000 STR. 8 14 0.00000000 0.00000000 0.00000000 0.00000000 BEND 1 2 3 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 BEND 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 BEND 5 6 7 0.00000000 0.00000000 0.00000000 0.00000000 BEND 6 7 8 0.00000000 0.00000000 0.00000000 0.00000000 BEND 3 4 9 0.00000000 0.00000000 0.00000000 0.00000000 BEND 4 5 10 0.00000000 0.00000000 0.00000000 0.00000000 BEND 5 6 11 0.00000000 0.00000000 0.00000000 0.00000000 BEND 6 7 12 0.00000000 0.00000000 0.00000000 0.00000000 BEND 7 8 13 0.00000000 0.00000000 0.00000000 0.00000000 BEND 7 8 14 0.00000000 0.00000000 0.00000000 0.00000000 TORS 1 3 2 4 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 5 0.00000000 0.00000000 0.00000000 0.00000000 TORS 3 4 5 6 0.00000000 0.00000000 0.00000000 0.00000000 TORS 4 5 6 7 0.00000000 0.00000000 0.00000000 0.00000000 TORS 5 6 7 8 0.00000000 0.00000000 0.00000000 0.00000000 TORS 2 3 4 9 0.00000000 0.00000000 0.00000000 0.00000000 TORS 9 4 5 10 0.00000000 0.00000000 0.00000000 0.00000000 TORS 10 5 6 11 0.00000000 0.00000000 0.00000000 0.00000000 TORS 11 6 7 12 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 13 0.00000000 0.00000000 0.00000000 0.00000000 TORS 12 7 8 14 0.00000000 0.00000000 0.00000000 0.00000000 5 6 7 8 0.17453E-04 0.22027E-04 113.11 169.10 STR. 1 2 0.00000000 0.00000000 0.00000031 -0.00010378 STR. 2 3 0.00000000 0.00000000 -0.00000023 0.00020315 STR. 2 4 0.00000000 0.00000000 -0.00000268 0.00107708 STR. 4 5 0.00000000 0.00000000 -0.00000058 -0.00173109 STR. 5 6 0.00000000 0.00000000 -0.00000249 -0.00115527 STR. 6 7 0.00000000 0.00000000 0.00001701 0.00292170 STR. 7 8 0.00000000 0.00000000 -0.00000755 -0.00181342 STR. 4 9 0.00000000 0.00000000 -0.00000026 0.00010054 STR. 5 10 0.00000000 0.00000000 0.00000553 0.00082401 STR. 6 11 0.00000000 0.00000000 -0.00000009 -0.00020811 STR. 7 12 0.00000000 0.00000000 0.00000312 0.00056131 STR. 8 13 0.00000000 0.00000000 0.00000383 0.00023715 STR. 8 14 0.00000000 0.00000000 0.00000442 -0.00021179 BEND 1 2 3 0.00000000 0.00000000 0.00000116 0.00013020 BEND 3 2 4 0.00000000 0.00000000 -0.00000214 -0.00365811 BEND 3 4 5 0.00000000 0.00000000 -0.00000354 -0.02283466 BEND 4 5 6 0.00000000 0.00000000 0.00003719 0.03823608 BEND 5 6 7 0.00000000 0.00000000 -0.00002717 -0.03990939 BEND 6 7 8 0.00000000 0.00000000 0.00002046 0.02379215 BEND 3 4 9 0.00000000 0.00000000 0.00000579 0.00854195 BEND 4 5 10 0.00000000 0.00000000 -0.00002939 -0.01836622 BEND 5 6 11 0.00000000 0.00000000 0.00001087 0.01936958 BEND 6 7 12 0.00000000 0.00000000 -0.00001604 -0.01533797 BEND 7 8 13 0.00000000 0.00000000 -0.00001059 -0.00496735 BEND 7 8 14 0.00000000 0.00000000 0.00003063 0.00412072 TORS 1 3 2 4 0.00000000 0.00000000 -0.00058833 0.00000099 TORS 2 3 4 5 0.00000000 0.00000000 -0.00583330 0.00000900 TORS 3 4 5 6 0.00000000 0.00000000 0.07160050 -0.00017959 TORS 4 5 6 7 0.00000000 0.00000000 -0.05894578 0.00024435 TORS 5 6 7 8 0.00000000 0.00000000 0.09308410 0.00015152 TORS 2 3 4 9 0.00000000 0.00000000 0.00839090 -0.00002520 TORS 9 4 5 10 0.00000000 0.00000000 0.02351449 -0.00000240 TORS 10 5 6 11 0.00000000 0.00000000 0.00568352 0.00002553 TORS 11 6 7 12 0.00000000 0.00000000 0.04234100 0.00018913 TORS 12 7 8 13 0.00000000 0.00000000 0.00137136 0.00001828 TORS 12 7 8 14 0.00000000 0.00000000 0.00556594 0.00002775 9 10 11 12 238.24 309.31 403.38 483.60 STR. 1 2 0.00000354 -0.00000149 -0.00115209 -0.00152970 STR. 2 3 0.00000047 -0.00000628 0.00013421 -0.00105158 STR. 2 4 -0.00001155 0.00002310 -0.00398202 -0.01714858 STR. 4 5 0.00001969 -0.00004198 -0.00840620 -0.04208298 STR. 5 6 -0.00000910 0.00006051 -0.01837436 -0.03048000 STR. 6 7 0.00004287 -0.00000419 -0.00868339 -0.05112922 STR. 7 8 -0.00001772 0.00001543 -0.00344419 -0.01656579 STR. 4 9 0.00000118 -0.00000337 -0.00002291 -0.00226402 STR. 5 10 0.00001109 -0.00000603 0.00078724 -0.00348903 STR. 6 11 0.00000352 0.00000101 -0.00077486 -0.00339518 STR. 7 12 0.00000406 0.00000736 -0.00169131 -0.00138148 STR. 8 13 0.00000014 -0.00000404 -0.00171706 -0.00159092 STR. 8 14 0.00001644 0.00001460 0.00009516 -0.00079104 BEND 1 2 3 -0.00000321 -0.00000302 0.00098829 0.00208922 BEND 3 2 4 0.00001544 0.00004002 -0.02255904 -0.00221404 BEND 3 4 5 0.00006746 0.00015948 -0.09414768 -0.00329458 BEND 4 5 6 -0.00018965 -0.00006607 0.04088411 -0.07892720 BEND 5 6 7 0.00011244 0.00001569 0.03165374 -0.08450895 BEND 6 7 8 -0.00002568 0.00013231 -0.09425660 -0.00300750 BEND 3 4 9 -0.00002624 -0.00005693 0.04262726 0.01407231 BEND 4 5 10 0.00010240 0.00009807 -0.03263932 0.05225619 BEND 5 6 11 -0.00006997 -0.00002251 -0.00566667 0.03292552 BEND 6 7 12 0.00000868 -0.00008776 0.05002561 -0.01023753 BEND 7 8 13 0.00001049 -0.00000990 0.03049965 0.00096912 BEND 7 8 14 0.00000119 -0.00000593 -0.02929758 -0.00517458 TORS 1 3 2 4 0.00131852 -0.00971902 -0.00002171 -0.00001557 TORS 2 3 4 5 0.02022495 0.03355460 0.00002127 0.00009194 TORS 3 4 5 6 -0.10217030 0.17879691 0.00027651 0.00023949 TORS 4 5 6 7 0.10672287 0.12345476 0.00032664 -0.00003888 TORS 5 6 7 8 0.18256506 -0.08428721 -0.00020989 -0.00009415 TORS 2 3 4 9 -0.00648222 0.06590403 0.00007371 0.00010022 TORS 9 4 5 10 -0.01490894 0.16720897 0.00038384 0.00020370 TORS 10 5 6 11 0.03336784 0.05850104 0.00014492 0.00003979 TORS 11 6 7 12 0.15080535 0.03150194 -0.00002764 -0.00034834 TORS 12 7 8 13 0.00365793 0.00727874 -0.00005179 -0.00003556 TORS 12 7 8 14 0.01535988 0.00388387 -0.00008274 -0.00006145 13 14 15 16 628.59 679.65 764.02 977.08 STR. 1 2 0.00196897 0.00000782 -0.00000644 -0.00000136 STR. 2 3 0.00009015 0.00000692 -0.00000143 -0.00000786 STR. 2 4 0.01868278 0.00002388 0.00004295 -0.00002665 STR. 4 5 0.00738561 -0.00000163 -0.00004700 -0.00001068 STR. 5 6 0.00784948 -0.00006747 0.00010583 -0.00006074 STR. 6 7 -0.00676717 -0.00002610 -0.00004715 0.00002096 STR. 7 8 -0.01052951 -0.00007070 0.00002861 -0.00000195 STR. 4 9 0.00125870 0.00000587 0.00000358 -0.00000620 STR. 5 10 -0.00050448 0.00002202 0.00000628 -0.00004311 STR. 6 11 -0.00069148 -0.00000948 0.00001034 -0.00000612 STR. 7 12 -0.00218862 0.00000116 -0.00001029 0.00000459 STR. 8 13 -0.00269393 -0.00002439 0.00001332 -0.00000127 STR. 8 14 -0.00019764 0.00002562 -0.00002321 0.00000385 BEND 1 2 3 -0.00137264 0.00001440 0.00001988 0.00004829 BEND 3 2 4 0.04625052 0.00014364 -0.00003124 0.00010864 BEND 3 4 5 0.14304963 0.00048180 -0.00004218 0.00007050 BEND 4 5 6 0.06459513 0.00013651 -0.00007033 0.00001749 BEND 5 6 7 -0.07786231 -0.00034643 0.00014880 0.00003471 BEND 6 7 8 -0.11152603 -0.00033696 0.00003371 0.00002814 BEND 3 4 9 -0.08015828 -0.00028015 -0.00000211 0.00006673 BEND 4 5 10 0.00274955 0.00002426 -0.00001021 0.00008455 BEND 5 6 11 0.06364519 0.00024808 -0.00011658 -0.00001035 BEND 6 7 12 0.04346389 0.00003354 0.00004473 0.00003690 BEND 7 8 13 0.05555267 0.00023761 -0.00005860 -0.00007241 BEND 7 8 14 -0.05566651 -0.00027977 0.00008994 0.00006630 TORS 1 3 2 4 0.00004617 -0.03481993 -0.09903729 -0.83493336 TORS 2 3 4 5 0.00065645 -0.23676337 -0.25898444 0.39456738 TORS 3 4 5 6 0.00021972 -0.09626576 -0.06716045 0.10133160 TORS 4 5 6 7 0.00033029 -0.02006604 0.13579709 -0.00152844 TORS 5 6 7 8 0.00001312 -0.03140508 0.03425048 0.04197800 TORS 2 3 4 9 0.00069410 -0.23933125 -0.23507042 0.69996813 TORS 9 4 5 10 0.00079418 -0.22838888 -0.04526315 0.19023703 TORS 10 5 6 11 -0.00001137 0.03581440 0.08690760 -0.25283954 TORS 11 6 7 12 -0.00096023 0.27817805 -0.16958929 -0.00938527 TORS 12 7 8 13 -0.00028620 0.06353976 -0.07668075 0.05281682 TORS 12 7 8 14 -0.00034596 0.06283092 -0.07590261 0.05678966 17 18 19 20 1044.5 1067.7 1111.7 1145.9 STR. 1 2 0.00000423 0.00027897 -0.00000344 -0.00000339 STR. 2 3 0.00000322 -0.00012866 -0.00000305 -0.00000257 STR. 2 4 -0.00006079 0.01575070 -0.00001263 0.00008591 STR. 4 5 0.00025579 -0.01183500 -0.00006686 0.00004811 STR. 5 6 0.00009736 -0.02553590 0.00003770 0.00021673 STR. 6 7 0.00037812 -0.15497493 0.00015151 0.00001700 STR. 7 8 0.00002923 -0.02903563 0.00006023 0.00013050 STR. 4 9 0.00000527 0.00108269 -0.00000112 0.00000739 STR. 5 10 0.00008699 -0.00082299 -0.00000042 0.00003241 STR. 6 11 0.00001922 -0.00509938 0.00001149 0.00000614 STR. 7 12 0.00000591 -0.00482560 0.00002147 -0.00001494 STR. 8 13 0.00000046 -0.00108842 0.00000552 -0.00000048 STR. 8 14 0.00000117 -0.00551827 -0.00002733 0.00003480 BEND 1 2 3 0.00004350 -0.00097350 0.00001462 0.00001933 BEND 3 2 4 -0.00026765 0.04700464 -0.00001756 -0.00029543 BEND 3 4 5 -0.00032090 0.04745531 -0.00000480 -0.00020176 BEND 4 5 6 -0.00023207 0.07830540 -0.00008378 -0.00016280 BEND 5 6 7 -0.00029158 0.07351678 -0.00010947 -0.00011647 BEND 6 7 8 -0.00005107 -0.00073162 0.00005547 0.00003732 BEND 3 4 9 0.00030554 -0.05375706 -0.00000776 0.00017100 BEND 4 5 10 0.00002111 -0.04050325 0.00014459 0.00011291 BEND 5 6 11 -0.00000824 0.02620335 0.00002350 0.00002796 BEND 6 7 12 -0.00035539 0.10722795 -0.00010729 -0.00002010 BEND 7 8 13 0.00081308 -0.29327616 0.00003335 0.00042527 BEND 7 8 14 -0.00075729 0.27331605 0.00012047 -0.00040279 TORS 1 3 2 4 -0.42412750 -0.00112882 -0.02582001 -0.10237026 TORS 2 3 4 5 0.34477584 0.00097089 -0.01438548 0.05695716 TORS 3 4 5 6 0.19451880 0.00039281 -0.09015172 -0.03252910 TORS 4 5 6 7 -0.04265343 -0.00014847 -0.09731575 -0.04306088 TORS 5 6 7 8 -0.08635987 -0.00015598 0.04195272 0.04432647 TORS 2 3 4 9 0.42228018 0.00088402 -0.21206933 -0.27634575 TORS 9 4 5 10 -0.47231476 -0.00141034 0.12068265 0.05897632 TORS 10 5 6 11 0.42083919 0.00202038 0.36411838 0.45888623 TORS 11 6 7 12 0.12244984 -0.00053043 -0.01823242 -0.66089419 TORS 12 7 8 13 -0.15491480 -0.00002384 -0.34779305 0.48623100 TORS 12 7 8 14 -0.17447303 0.00027779 -0.54904734 0.53850724 21 22 23 24 1166.6 1215.0 1223.0 1308.9 STR. 1 2 -0.00574992 -0.00000152 0.00000314 -0.00265253 STR. 2 3 -0.00444745 -0.00000006 0.00000191 -0.00125561 STR. 2 4 -0.04924749 0.00003293 -0.00003466 -0.05262400 STR. 4 5 -0.18998570 -0.00007537 0.00005452 -0.09332305 STR. 5 6 -0.01496205 0.00002300 0.00001544 0.00299268 STR. 6 7 0.04652068 0.00001888 0.00003525 0.24146008 STR. 7 8 0.02804101 0.00005663 0.00009873 0.02587831 STR. 4 9 -0.00610340 0.00000018 -0.00000141 -0.00877753 STR. 5 10 -0.00752220 -0.00001308 0.00001811 -0.00496769 STR. 6 11 0.00218430 -0.00000228 0.00000251 0.00788762 STR. 7 12 0.00207239 0.00000947 0.00000496 0.01038598 STR. 8 13 0.00253315 0.00002643 0.00002482 0.00459554 STR. 8 14 0.00223120 0.00005200 0.00005481 -0.00081768 BEND 1 2 3 0.01212242 0.00001337 -0.00001003 0.02102855 BEND 3 2 4 0.26157796 -0.00002105 -0.00003654 -0.09868919 BEND 3 4 5 0.12907413 -0.00002115 -0.00000548 -0.01438282 BEND 4 5 6 0.07172734 0.00006046 -0.00011677 -0.02239008 BEND 5 6 7 0.05427469 -0.00003108 -0.00008069 -0.07212043 BEND 6 7 8 0.01077100 -0.00003822 0.00002330 -0.10950117 BEND 3 4 9 -0.18852897 -0.00008925 0.00017336 0.14352694 BEND 4 5 10 -0.11182665 0.00003490 0.00004213 0.14904219 BEND 5 6 11 -0.03662402 0.00008738 0.00000561 0.10792086 BEND 6 7 12 -0.00427158 -0.00006606 -0.00008464 0.20864350 BEND 7 8 13 0.03645343 -0.00015397 -0.00000609 -0.15519900 BEND 7 8 14 -0.02289476 -0.00023795 -0.00030081 0.19178087 TORS 1 3 2 4 -0.00026955 -0.07917613 0.08378817 0.00002374 TORS 2 3 4 5 0.00030438 0.04105380 -0.04878230 -0.00002491 TORS 3 4 5 6 0.00010208 -0.01652721 0.00021403 0.00012820 TORS 4 5 6 7 -0.00001612 -0.05669207 0.00476049 0.00015190 TORS 5 6 7 8 -0.00006289 -0.09312114 -0.02431840 -0.00014230 TORS 2 3 4 9 0.00027458 -0.52072834 0.56612285 0.00004696 TORS 9 4 5 10 -0.00032247 0.38192105 -0.42300564 -0.00030571 TORS 10 5 6 11 0.00065491 -0.14843300 0.26728496 -0.00001985 TORS 11 6 7 12 -0.00043436 0.21887302 -0.16323074 0.00004502 TORS 12 7 8 13 0.00024105 -0.56048360 -0.36403111 0.00019377 TORS 12 7 8 14 0.00032007 0.14656804 0.24662076 0.00032942 25 26 27 28 1372.4 1437.7 1473.8 1478.4 STR. 1 2 0.00239618 0.00123730 -0.00229717 0.00272524 STR. 2 3 -0.00047900 0.00155128 -0.00325616 0.00304320 STR. 2 4 -0.03848466 0.07369511 -0.05476127 0.03171790 STR. 4 5 0.18687664 0.01945992 0.03884078 -0.08375184 STR. 5 6 -0.09436367 0.13901116 -0.03422687 -0.12342548 STR. 6 7 0.11128599 0.06606820 0.00578931 -0.00180797 STR. 7 8 -0.06213465 0.03051258 0.15378950 0.00792239 STR. 4 9 0.01230713 0.00330668 0.00120661 -0.00423586 STR. 5 10 0.00206255 0.00921580 0.00222030 -0.01318664 STR. 6 11 -0.00276779 0.00940460 -0.00716266 -0.00685303 STR. 7 12 0.00353488 0.00318898 0.01211799 0.00316677 STR. 8 13 -0.00379165 0.00197472 0.01325372 0.00047264 STR. 8 14 -0.00728369 0.00058021 0.01498510 -0.00242320 BEND 1 2 3 -0.01329851 -0.03005904 0.01683012 0.00272258 BEND 3 2 4 0.14237088 0.03239149 0.02294795 -0.10559915 BEND 3 4 5 0.00496101 -0.02194708 -0.01053587 0.05226448 BEND 4 5 6 -0.05669160 -0.08945122 0.00200619 0.11681749 BEND 5 6 7 -0.05151755 -0.11862866 -0.00811195 0.07488839 BEND 6 7 8 -0.03203408 -0.12674716 -0.04712119 -0.00573302 BEND 3 4 9 -0.24830950 -0.02797046 -0.07593030 0.11674894 BEND 4 5 10 0.04316161 -0.26718083 0.18862530 -0.07859116 BEND 5 6 11 -0.15455885 -0.02664094 0.07467141 -0.39803653 BEND 6 7 12 0.08649862 -0.07568492 -0.26315151 -0.13397702 BEND 7 8 13 -0.08709021 -0.14779624 -0.01364882 -0.07184444 BEND 7 8 14 0.04530088 0.17659850 0.19937167 0.04491952 TORS 1 3 2 4 0.00008276 -0.00006390 0.00005764 -0.00004315 TORS 2 3 4 5 -0.00008864 0.00003402 -0.00006801 0.00010990 TORS 3 4 5 6 0.00001914 0.00006662 -0.00002026 -0.00005963 TORS 4 5 6 7 -0.00004303 -0.00004629 0.00011156 0.00006033 TORS 5 6 7 8 -0.00002030 -0.00007336 0.00002292 -0.00001127 TORS 2 3 4 9 -0.00028159 0.00006276 0.00000196 -0.00006933 TORS 9 4 5 10 0.00024820 0.00012236 -0.00000676 -0.00001028 TORS 10 5 6 11 0.00018021 0.00000998 -0.00013425 0.00009527 TORS 11 6 7 12 -0.00026091 0.00019349 -0.00011406 -0.00013430 TORS 12 7 8 13 0.00009648 -0.00002168 0.00009689 0.00001649 TORS 12 7 8 14 0.00029243 0.00004965 0.00015732 0.00007825 29 30 31 32 1537.7 1601.3 1724.3 1761.7 STR. 1 2 -0.00681124 -0.00381917 -0.00994798 -0.00362306 STR. 2 3 -0.00927579 -0.00224088 -0.00628701 -0.00471517 STR. 2 4 -0.20398587 -0.06099967 -0.18997957 0.11844366 STR. 4 5 -0.03778692 -0.00305987 0.11165616 -0.22167815 STR. 5 6 0.01934830 0.08512862 0.15229080 0.28598358 STR. 6 7 -0.01357748 0.07950823 -0.08664941 -0.13403266 STR. 7 8 -0.02306412 -0.10048137 -0.10853532 0.02163854 STR. 4 9 -0.02183010 -0.00211480 -0.00500704 -0.00102999 STR. 5 10 0.00486266 0.00608122 0.01553205 0.00509993 STR. 6 11 0.00063294 0.00905171 0.00777158 0.01091983 STR. 7 12 -0.00299710 -0.00464817 -0.01025228 -0.00373080 STR. 8 13 -0.00258630 -0.01452239 -0.00619881 0.00106621 STR. 8 14 -0.00222037 -0.01589075 -0.00469349 -0.00085560 BEND 1 2 3 0.06736863 0.03863273 0.18761959 -0.05089844 BEND 3 2 4 -0.26210683 0.03856741 0.00010860 -0.02207532 BEND 3 4 5 0.00058554 -0.02147791 -0.04375289 -0.03462334 BEND 4 5 6 0.06748619 -0.00425199 0.02608865 -0.02202646 BEND 5 6 7 0.01004302 0.02925177 -0.00003999 0.00315829 BEND 6 7 8 0.00261158 -0.00486015 -0.00897299 -0.02947634 BEND 3 4 9 -0.15140598 0.09349134 0.28926775 -0.22379860 BEND 4 5 10 -0.17604988 0.13770810 0.02849993 0.30136716 BEND 5 6 11 -0.00080018 0.01252923 -0.16583702 -0.23299954 BEND 6 7 12 -0.02561526 -0.25284101 0.01420383 0.09660585 BEND 7 8 13 -0.02250732 -0.31421066 0.16347304 0.02020191 BEND 7 8 14 -0.02547065 -0.19556606 0.15823846 0.00184234 TORS 1 3 2 4 -0.00004062 0.00002954 0.00002716 -0.00001268 TORS 2 3 4 5 0.00003259 -0.00005439 -0.00003470 -0.00003579 TORS 3 4 5 6 -0.00008947 -0.00002563 -0.00004570 0.00003758 TORS 4 5 6 7 0.00006586 -0.00004582 0.00003109 -0.00000061 TORS 5 6 7 8 0.00001648 0.00006272 -0.00002341 -0.00009795 TORS 2 3 4 9 0.00000573 -0.00003841 -0.00023299 0.00036562 TORS 9 4 5 10 0.00024068 -0.00006774 0.00002741 -0.00019034 TORS 10 5 6 11 0.00001808 0.00002121 -0.00009462 -0.00027632 TORS 11 6 7 12 -0.00005139 -0.00023876 0.00006656 0.00034379 TORS 12 7 8 13 0.00001004 0.00025312 -0.00013465 -0.00009699 TORS 12 7 8 14 -0.00001584 -0.00010174 0.00013274 -0.00008765 33 34 35 36 1822.0 1897.4 3330.9 3343.4 STR. 1 2 -0.00552873 0.00072502 -0.00187812 -0.00095811 STR. 2 3 -0.00411247 0.00066542 0.00012770 -0.00058022 STR. 2 4 -0.05626396 -0.18432209 -0.00260319 -0.00066135 STR. 4 5 0.07982917 0.05215892 -0.00190546 0.00029828 STR. 5 6 0.04187309 0.03082586 0.04840824 0.00597986 STR. 6 7 -0.15905414 -0.04822694 0.04231603 -0.00317641 STR. 7 8 0.31847686 0.05087023 -0.00608444 0.07125654 STR. 4 9 0.00094014 -0.00771783 0.04662457 0.00769299 STR. 5 10 0.00639887 0.00098282 -0.06129495 -0.00740280 STR. 6 11 -0.00197665 0.00145344 -1.01844974 -0.14160597 STR. 7 12 0.01776062 0.00229306 -0.12061034 0.08814812 STR. 8 13 0.02301945 0.00386781 0.07215354 -0.58022563 STR. 8 14 0.02021376 0.00369352 0.10689214 -0.82171748 BEND 1 2 3 0.19063569 -0.73048440 -0.00021468 -0.00010600 BEND 3 2 4 -0.05989350 0.38235744 -0.00103710 -0.00006956 BEND 3 4 5 -0.03787375 0.14602454 -0.00106162 0.00004596 BEND 4 5 6 0.00556099 0.02065010 -0.03059047 -0.00419608 BEND 5 6 7 -0.06163206 -0.00935955 -0.05897318 -0.00796114 BEND 6 7 8 -0.04181514 -0.00933530 -0.03314242 -0.00690135 BEND 3 4 9 0.12569636 -0.04464247 0.00090192 0.00021047 BEND 4 5 10 -0.03633514 -0.01513894 0.00256717 -0.00032935 BEND 5 6 11 -0.08353422 -0.04079497 0.02766051 0.00517162 BEND 6 7 12 0.24541786 0.04588037 0.02981676 0.00798097 BEND 7 8 13 -0.15323361 -0.01453190 -0.00066537 -0.03001395 BEND 7 8 14 -0.20920579 -0.02527131 0.00477407 -0.01769778 TORS 1 3 2 4 0.00000251 -0.00000657 -0.00000045 0.00000080 TORS 2 3 4 5 0.00001709 -0.00008188 -0.00000393 -0.00000053 TORS 3 4 5 6 0.00000845 -0.00003881 0.00002366 0.00000287 TORS 4 5 6 7 0.00012738 0.00004954 -0.00000875 -0.00000294 TORS 5 6 7 8 -0.00008129 -0.00001863 -0.00003094 0.00001763 TORS 2 3 4 9 -0.00007454 -0.00012073 0.00000232 0.00000117 TORS 9 4 5 10 0.00002640 0.00001745 -0.00001051 -0.00000208 TORS 10 5 6 11 -0.00012785 -0.00000965 0.00002977 0.00000189 TORS 11 6 7 12 0.00031834 0.00004362 0.00003894 0.00000989 TORS 12 7 8 13 0.00007273 0.00001070 -0.00000857 0.00002863 TORS 12 7 8 14 -0.00023260 -0.00002106 -0.00001079 0.00002067 37 38 39 40 3374.1 3379.3 3383.3 3445.7 STR. 1 2 -0.00720600 -0.00418784 0.00888534 0.00007805 STR. 2 3 0.00962610 0.00649888 -0.00623619 0.00001103 STR. 2 4 -0.02577027 -0.01750993 0.02867734 0.00004820 STR. 4 5 -0.05866028 -0.01973496 -0.00484833 0.00001738 STR. 5 6 -0.03355005 0.00653228 -0.03074834 -0.00126330 STR. 6 7 0.01299893 -0.03214681 -0.00459736 0.00461902 STR. 7 8 0.01670540 -0.05016523 -0.01508229 0.02074214 STR. 4 9 0.68538239 0.43196485 -0.64483542 0.00019695 STR. 5 10 0.70988570 0.00448671 0.75303130 -0.00199648 STR. 6 11 0.02151387 -0.07732053 -0.10451530 0.01851946 STR. 7 12 -0.31225633 0.92430282 0.27969370 -0.14962058 STR. 8 13 0.02048154 -0.06094680 -0.02098283 -0.85328138 STR. 8 14 -0.05071611 0.15650734 0.04908684 0.59868466 BEND 1 2 3 -0.00405011 -0.00117787 -0.00059751 0.00001528 BEND 3 2 4 -0.02226238 -0.01456277 0.02192809 -0.00002676 BEND 3 4 5 0.04614547 0.01629164 -0.00356448 -0.00000056 BEND 4 5 6 0.05765435 0.01105389 0.01918245 0.00028815 BEND 5 6 7 0.01308557 0.02209343 0.02256280 -0.00374373 BEND 6 7 8 -0.01713505 0.05325637 0.01496384 0.02836569 BEND 3 4 9 -0.00800093 -0.00390869 0.00501490 -0.00011339 BEND 4 5 10 -0.03757174 -0.01243541 -0.00162276 0.00033031 BEND 5 6 11 -0.01906787 0.00085752 -0.01701922 -0.00125523 BEND 6 7 12 0.00794788 -0.02430297 -0.00519090 0.00640534 BEND 7 8 13 -0.01262961 0.03849212 0.01181682 0.04927793 BEND 7 8 14 0.01024804 -0.03139209 -0.00992749 -0.06026777 TORS 1 3 2 4 -0.00001306 -0.00000882 0.00001167 0.00000032 TORS 2 3 4 5 0.00005291 0.00001224 0.00001793 -0.00000030 TORS 3 4 5 6 -0.00000948 -0.00000878 0.00002521 -0.00000052 TORS 4 5 6 7 0.00004772 -0.00005079 -0.00003772 0.00001184 TORS 5 6 7 8 -0.00003554 0.00001801 -0.00002607 -0.00001661 TORS 2 3 4 9 0.00001207 0.00000913 -0.00001455 -0.00000035 TORS 9 4 5 10 0.00007234 0.00000600 0.00004075 0.00000108 TORS 10 5 6 11 -0.00005983 0.00000610 -0.00004655 -0.00000097 TORS 11 6 7 12 0.00001540 -0.00004251 -0.00001344 0.00000827 TORS 12 7 8 13 0.00000067 -0.00000227 0.00000048 -0.00004348 TORS 12 7 8 14 0.00000226 -0.00001047 -0.00000235 -0.00007428 41 42 3788.8 3911.0 STR. 1 2 0.65209312 -0.79874808 STR. 2 3 0.77904298 0.67553781 STR. 2 4 -0.05743712 0.00588316 STR. 4 5 -0.00125238 0.00098485 STR. 5 6 0.00436419 -0.00085683 STR. 6 7 -0.00182998 0.00020670 STR. 7 8 0.00128753 -0.00014236 STR. 4 9 -0.00247405 -0.01740507 STR. 5 10 -0.00239943 -0.00014401 STR. 6 11 -0.00085704 0.00070109 STR. 7 12 -0.00153289 0.00000563 STR. 8 13 -0.00029940 0.00002807 STR. 8 14 -0.00096530 0.00012179 BEND 1 2 3 -0.04226350 0.00296518 BEND 3 2 4 0.01693626 -0.05749810 BEND 3 4 5 -0.10809709 -0.08777200 BEND 4 5 6 0.00070124 -0.00059915 BEND 5 6 7 -0.00020442 -0.00007873 BEND 6 7 8 -0.00067030 0.00008402 BEND 3 4 9 0.10743511 0.08560451 BEND 4 5 10 0.00176606 0.00033799 BEND 5 6 11 -0.00144603 0.00027283 BEND 6 7 12 0.00107328 -0.00017580 BEND 7 8 13 -0.00027458 0.00002217 BEND 7 8 14 -0.00007955 0.00002629 TORS 1 3 2 4 0.00000243 -0.00001237 TORS 2 3 4 5 -0.00000531 0.00001619 TORS 3 4 5 6 -0.00001141 -0.00000882 TORS 4 5 6 7 0.00000286 -0.00000072 TORS 5 6 7 8 -0.00000105 0.00000066 TORS 2 3 4 9 -0.00009541 -0.00005210 TORS 9 4 5 10 0.00000702 0.00000070 TORS 10 5 6 11 -0.00000067 -0.00000040 TORS 11 6 7 12 -0.00000548 0.00000008 TORS 12 7 8 13 0.00000356 -0.00000028 TORS 12 7 8 14 0.00000138 -0.00000002 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 0.00 0.00 0.00 0.00 0.00 REDUCED MASS: 3.22142 4.56081 5.73491 2.03711 4.60954 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 H X 0.06185518 0.03961687 0.00462229 -0.04384404 0.07318955 Y -0.05582117 -0.02104698 0.05114490 0.06538867 0.14199044 Z 0.04291840 0.16541674 0.10519751 0.06814908 -0.09985084 2 N X 0.07525323 0.03276506 0.00138031 -0.05280464 0.05180900 Y -0.03702711 -0.03055323 0.04660228 0.05298514 0.11208618 Z -0.02215059 0.10599592 0.11649401 -0.03465816 -0.07295116 3 H X 0.09799392 0.02116668 -0.00412016 -0.06802373 0.01549037 Y -0.04078296 -0.02862488 0.04751122 0.05552961 0.11810510 Z -0.13927931 0.05662447 0.14062666 -0.22031094 -0.06139090 4 C X 0.06369545 0.03864594 0.00417492 -0.04506515 0.07028059 Y -0.00917686 -0.04470840 0.03986800 0.03444806 0.06767013 Z 0.04224373 0.09357908 0.10061748 0.06781598 -0.05398600 5 C X 0.08126641 0.02966301 -0.00007659 -0.05681754 0.04223819 Y 0.01825879 -0.05860782 0.03323578 0.01629041 0.02398263 Z -0.04256862 0.01159421 0.11504254 -0.06613857 -0.01602204 6 C X 0.06701837 0.03696439 0.00337210 -0.04729329 0.06496131 Y 0.04615035 -0.07296521 0.02648430 -0.00269059 -0.02077033 Z 0.03560665 0.00532061 0.09634869 0.05817536 0.00136896 7 C X 0.08286431 0.02889761 -0.00045964 -0.05790298 0.03964011 Y 0.07531790 -0.08788350 0.01942777 -0.02231950 -0.06742719 Z -0.04004941 -0.07522721 0.10872747 -0.06124125 0.03997973 8 C X 0.06751269 0.03669489 0.00325132 -0.04761848 0.06418802 Y 0.10222782 -0.10149259 0.01292359 -0.04007409 -0.11024166 Z 0.04359170 -0.07702890 0.08905045 0.07171391 0.05544363 9 H X 0.03890398 0.05130549 0.01017249 -0.02847852 0.10986031 Y -0.00773840 -0.04551283 0.03951726 0.03332215 0.06526640 Z 0.16943714 0.15116324 0.07467300 0.26938076 -0.06908084 10 H X 0.10602490 0.01697687 -0.00606920 -0.07336803 0.00275154 Y 0.01692325 -0.05769480 0.03356805 0.01771753 0.02646284 Z -0.16957386 -0.04580711 0.14095507 -0.26740617 -0.00101203 11 H X 0.04211901 0.04968433 0.00939614 -0.03063619 0.10470836 Y 0.04690141 -0.07343910 0.02629901 -0.00340225 -0.02210595 Z 0.16322352 0.06412975 0.07038599 0.26040058 -0.01443749 12 H X 0.10765416 0.01630129 -0.00645248 -0.07450875 0.00000492 Y 0.07486719 -0.08781423 0.01953038 -0.02238670 -0.06694737 Z -0.16704932 -0.13460167 0.13450862 -0.26248007 0.05625358 13 H X 0.07944105 0.03061967 0.00036671 -0.05560424 0.04512955 Y 0.12390627 -0.11257056 0.00767930 -0.05464036 -0.14490408 Z -0.01341210 -0.13724388 0.09840866 -0.01826658 0.08423156 14 H X 0.04271716 0.04927589 0.00924427 -0.03100301 0.10384923 Y 0.10352230 -0.10192450 0.01261959 -0.04041634 -0.11196811 Z 0.17077890 -0.01875749 0.06315275 0.27326176 0.03990786 TRANS. SAYVETZ X 5.98328507 2.78630017 0.15976834 -4.20443545 4.55972776 Y 2.53866907 -5.34849372 2.47557921 0.62131823 0.29405906 Z 0.21320209 1.08483559 8.58310002 0.46211684 -0.76601947 TOTAL 6.50307589 6.12753800 8.93440677 4.27514512 4.63296598 ROT. SAYVETZ X -4.20724087 -1.98157117 0.85311153 -6.66647006 0.54847569 Y 3.12814547-24.17222981 -2.32566032 5.22050545 16.00684519 Z-17.50319721 8.92434407 4.23344656 11.71481876 27.95652075 TOTAL 18.27151013 25.84312743 4.90495310 14.45449683 32.21935708 6 7 8 9 10 FREQUENCY: 0.00 113.11 169.10 238.24 309.31 REDUCED MASS: 5.19124 3.51946 3.11503 2.47988 1.79751 IR INTENSITY: 0.00000 0.11453 0.03216 0.04085 0.01396 1 H X 0.00772939 0.00013461 0.05621253 -0.00026807 -0.00003714 Y 0.12901173 0.00007867 0.20813170 -0.00021162 -0.00029369 Z 0.07902429 0.16314727 -0.00024298 -0.19850971 -0.09234710 2 N X -0.00025842 0.00006652 -0.01368976 -0.00008234 0.00020886 Y 0.11787307 0.00002903 0.11028297 -0.00011859 -0.00011098 Z 0.05942075 0.12349624 -0.00010078 -0.04632213 0.04738994 3 H X -0.01378843 0.00005965 -0.13271080 0.00014309 0.00066909 Y 0.12011426 0.00001795 0.13021811 -0.00016759 -0.00022859 Z 0.07286953 0.22601190 -0.00005504 0.05712538 0.34622351 4 C X 0.00660574 0.00002184 0.04237676 -0.00012794 -0.00001887 Y 0.10133080 0.00000871 -0.02738244 0.00006557 0.00024037 Z 0.01854877 -0.05108474 0.00001980 0.01117248 -0.12909483 5 C X -0.00386733 -0.00004338 -0.01213153 -0.00004097 0.00005772 Y 0.08505874 -0.00004467 -0.11542964 0.00008005 0.00016638 Z -0.01084025 -0.09975204 0.00019208 0.16679907 -0.01480117 6 C X 0.00464047 -0.00001571 -0.01025642 0.00012293 -0.00001566 Y 0.06839551 -0.00005254 -0.11656935 0.00015973 -0.00011826 Z -0.05301160 -0.12130827 0.00003771 -0.03367004 0.14021747 7 C X -0.00477396 -0.00006201 0.03794852 -0.00001919 -0.00002495 Y 0.05102100 -0.00005389 -0.02157634 -0.00007397 -0.00023249 Z -0.08550199 -0.03885930 -0.00013112 -0.13878051 -0.01044517 8 C X 0.00433090 0.00000988 -0.03954744 0.00015186 -0.00023048 Y 0.03507352 0.00008650 0.11730388 -0.00005540 0.00007320 Z -0.12646625 0.13455983 0.00002514 0.05589876 -0.02562745 9 H X 0.02136942 0.00007815 0.15030863 -0.00035449 -0.00028083 Y 0.10043738 0.00005614 -0.03406144 0.00015356 0.00039593 Z 0.00730430 -0.13978894 -0.00005883 -0.12095132 -0.36790572 10 H X -0.01864999 -0.00013727 -0.05375734 -0.00006935 0.00003266 Y 0.08597663 -0.00012119 -0.11196003 -0.00020242 0.00026975 Z 0.00047023 -0.05260606 0.00028244 0.32499530 -0.07254358 11 H X 0.01947311 0.00000651 -0.04820072 0.00038289 0.00006431 Y 0.06790037 -0.00002597 -0.11507505 0.00021770 -0.00023773 Z -0.06341909 -0.15874769 -0.00002218 -0.13031300 0.29932564 12 H X -0.01948121 -0.00014161 0.14849278 -0.00020500 0.00014028 Y 0.05120369 -0.00009826 -0.02229506 -0.00029631 -0.00050535 Z -0.07586382 -0.07640988 -0.00039855 -0.31606271 -0.22632404 13 H X -0.00275848 0.00003483 0.02651557 0.00005799 -0.00014048 Y 0.02216537 0.00018239 0.23798897 -0.00023496 0.00012982 Z -0.15054485 0.23734126 -0.00015202 0.03394220 -0.26422702 14 H X 0.01902534 0.00010496 -0.17561559 0.00042473 -0.00058451 Y 0.03442490 0.00017230 0.12334187 0.00029405 0.00047349 Z -0.13712621 0.18604732 0.00033766 0.26207506 0.19265612 TRANS. SAYVETZ X 0.09263137 0.00000000 0.00000000 0.00000000 0.00000000 Y 6.35715698 0.00000000 0.00000000 0.00000000 0.00000000 Z -2.52455993 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 6.84071840 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.30692041 0.00000000 0.00000000 0.00000000 0.00000000 Y-21.93111520 0.00000000 0.00000000 0.00000000 0.00000000 Z 10.41139820 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 24.27890497 0.00000000 0.00000000 0.00000000 0.00000000 11 12 13 14 15 FREQUENCY: 403.38 483.60 628.59 679.65 764.02 REDUCED MASS: 2.66749 4.44518 2.63860 1.13551 1.38942 IR INTENSITY: 0.00412 0.07535 0.10430 0.00661 0.58680 1 H X 0.01944793 -0.13123183 -0.02291450 0.00004949 0.00035164 Y 0.19054614 -0.04218788 -0.15874261 -0.00074943 -0.00014790 Z -0.00000572 -0.00010388 -0.00128192 0.47394995 0.55594274 2 N X -0.07948202 -0.10957451 0.07972332 0.00016019 0.00002853 Y 0.05033759 -0.01455594 -0.01195122 -0.00005111 0.00001260 Z 0.00012653 0.00005212 -0.00006740 0.00633951 0.00646080 3 H X -0.25083516 -0.07897648 0.25924954 0.00061656 -0.00015265 Y 0.07887749 -0.02069391 -0.04161865 -0.00007782 0.00007596 Z 0.00059675 0.00032679 0.00084146 -0.35208932 -0.29086914 4 C X -0.01001218 -0.11147364 0.01493528 -0.00005454 -0.00005032 Y -0.10638924 0.03468310 0.09521954 0.00035514 0.00000938 Z -0.00022805 -0.00006345 0.00018071 -0.05588461 -0.09845728 5 C X 0.01824342 -0.04819277 -0.09409635 -0.00036180 0.00011476 Y -0.07796059 0.05532522 -0.06082847 -0.00018400 0.00002874 Z -0.00009190 -0.00008304 0.00005420 0.00134718 0.05054638 6 C X -0.03016199 0.04829625 -0.09295959 -0.00021737 -0.00003415 Y 0.05786376 -0.06728313 -0.08039366 -0.00028320 0.00005813 Z 0.00033279 0.00001959 0.00011254 -0.01759221 0.06631709 7 C X 0.00854062 0.12561752 0.00482932 0.00010971 -0.00003359 Y 0.11100027 -0.03197268 0.08568697 0.00032309 -0.00013178 Z -0.00015494 0.00005753 -0.00034370 0.08141870 -0.09071240 8 C X 0.09976706 0.11239316 0.06500152 0.00030029 -0.00007397 Y -0.04126521 0.02442209 0.00186275 -0.00000070 0.00002350 Z -0.00000281 -0.00001822 0.00003854 -0.01088609 0.00777868 9 H X 0.06452181 -0.17251365 0.03246974 0.00002143 -0.00004894 Y -0.11090887 0.04067172 0.09289001 0.00028276 -0.00002195 Z -0.00054330 -0.00021029 -0.00016464 0.05258422 -0.04996159 10 H X 0.11418753 -0.11489057 -0.24454500 -0.00095821 0.00040704 Y -0.08326554 0.05606635 -0.05177540 -0.00067697 -0.00004212 Z -0.00046061 -0.00033922 -0.00097214 0.29746249 0.08192417 11 H X -0.13184404 0.10254874 -0.20827329 -0.00044978 0.00004957 Y 0.06208484 -0.06572495 -0.07579424 -0.00009262 -0.00004418 Z 0.00096727 0.00030137 0.00107628 -0.25570015 0.18883398 12 H X -0.04428807 0.19701785 0.06038265 0.00035937 -0.00002682 Y 0.10991967 -0.03418029 0.08285614 -0.00001728 0.00009072 Z -0.00073443 0.00047184 0.00047594 -0.18126163 0.08991586 13 H X 0.00297423 0.13428152 -0.02647042 -0.00016017 0.00011922 Y -0.22093171 0.06094234 -0.17015033 -0.00107341 0.00056487 Z -0.00029532 0.00040316 0.00178035 -0.45631964 0.39983380 14 H X 0.30171107 0.07834367 0.26034520 0.00095921 -0.00017534 Y -0.05000539 0.02667066 -0.00630510 0.00061058 -0.00050721 Z 0.00044276 -0.00053101 -0.00132236 0.35230619 -0.29707023 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 16 17 18 19 20 FREQUENCY: 977.08 1044.51 1067.74 1111.69 1145.88 REDUCED MASS: 1.27370 1.44255 1.52856 1.38350 1.13960 IR INTENSITY: 5.46908 6.16393 0.95083 0.62234 2.17017 1 H X 0.00026945 0.00045301 -0.04247060 0.00000868 0.00043955 Y -0.00019422 0.00038550 -0.06259153 -0.00002510 0.00035978 Z 0.51325366 0.13420314 0.00035851 0.05965230 0.10124930 2 N X -0.00006938 -0.00002563 0.01034132 -0.00002346 0.00006398 Y 0.00003222 -0.00005424 0.01167934 0.00000022 -0.00003243 Z -0.10604641 -0.06138459 -0.00017793 -0.00749525 -0.02079441 3 H X 0.00039984 -0.00041986 0.10217224 -0.00006825 -0.00048678 Y -0.00013503 -0.00003539 -0.00367332 0.00001029 0.00005752 Z 0.59078763 0.36407442 0.00084154 -0.05663071 -0.03145687 4 C X 0.00000539 0.00011077 -0.00646679 -0.00000322 0.00001322 Y 0.00001135 -0.00013310 0.01107943 0.00000888 -0.00007540 Z 0.00995569 0.05628755 0.00022204 0.02416037 0.05525803 5 C X -0.00002993 0.00003439 -0.03078981 0.00006132 0.00007132 Y -0.00011900 0.00040682 -0.04867547 -0.00002194 0.00017966 Z 0.06495542 -0.12728834 -0.00041797 0.03166531 -0.01953066 6 C X 0.00005373 0.00009567 -0.07142289 0.00015504 0.00001501 Y 0.00004015 -0.00028471 0.08766184 -0.00000422 -0.00009917 Z -0.03456014 0.05947305 0.00005980 -0.11803553 -0.06610512 7 C X -0.00000152 -0.00011589 0.04008147 -0.00000733 0.00002002 Y 0.00001044 0.00007919 -0.03180228 0.00013817 -0.00004305 Z 0.01349885 -0.00726668 -0.00004448 0.09344758 -0.04694449 8 C X 0.00000842 -0.00020781 0.09014432 -0.00006957 -0.00014373 Y -0.00002258 0.00019212 -0.06076539 0.00001893 0.00004797 Z -0.00005742 0.00056181 0.00002285 0.01963172 -0.00007876 9 H X 0.00007224 -0.00005292 0.05461067 -0.00019911 -0.00044589 Y -0.00003809 -0.00015349 0.00627224 0.00014683 0.00014463 Z 0.10038827 0.10027367 0.00002689 -0.19478329 -0.29443359 10 H X 0.00000082 -0.00036332 0.00282528 -0.00021672 -0.00020162 Y 0.00063441 -0.00096218 -0.05164047 -0.00001418 -0.00022867 Z -0.36270910 0.66609604 0.00230548 0.03674101 0.22582535 11 H X 0.00002749 0.00060918 -0.23540716 -0.00022522 -0.00019923 Y 0.00005542 -0.00027406 0.09832138 -0.00047445 -0.00051202 Z -0.04591112 -0.00552351 0.00084718 0.53025541 0.50294074 12 H X -0.00015143 0.00077388 -0.21604554 -0.00018854 0.00031750 Y 0.00005402 -0.00012743 -0.03366297 -0.00061355 0.00074495 Z 0.04239410 -0.16412995 0.00008310 -0.50793211 0.57856507 13 H X 0.00004933 -0.00091336 0.35783418 -0.00013150 -0.00056137 Y 0.00001866 -0.00104132 0.42400078 -0.00010476 -0.00078870 Z -0.07389567 0.11959527 -0.00033157 -0.03466064 -0.18333321 14 H X -0.00013343 0.00125625 -0.42375296 -0.00027565 0.00053667 Y 0.00010545 -0.00013757 -0.03324041 -0.00059287 0.00055400 Z 0.06864097 -0.14459762 0.00021953 -0.33419424 0.31116843 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 21 22 23 24 25 FREQUENCY: 1166.63 1214.96 1223.04 1308.87 1372.41 REDUCED MASS: 1.68399 1.34988 1.36016 2.12497 1.46375 IR INTENSITY: 0.59584 0.07285 0.82670 0.20207 18.29966 1 H X -0.38440252 0.00008475 -0.00003479 0.03458823 -0.12241046 Y -0.36638466 -0.00001550 0.00007635 0.05982240 -0.12608067 Z 0.00011882 0.11533476 -0.11957932 0.00000020 0.00008996 2 N X -0.08118699 -0.00000348 0.00000503 -0.02272583 -0.02881306 Y 0.04740068 0.00001172 -0.00002217 -0.02481674 0.00881458 Z -0.00000392 -0.01969758 0.02114295 0.00001037 0.00002474 3 H X 0.40235879 -0.00008652 -0.00000002 -0.16299046 0.15803725 Y -0.03726120 0.00003539 -0.00003009 -0.00283888 -0.02264370 Z 0.00003659 -0.10490548 0.11255171 0.00007176 -0.00022652 4 C X -0.03465246 0.00001241 -0.00002159 0.00378639 0.04626322 Y 0.06375569 -0.00003221 0.00004412 0.04849443 -0.07152013 Z 0.00014524 0.08404919 -0.09286777 -0.00002855 -0.00005005 5 C X 0.08672799 0.00004989 -0.00001826 0.06982443 -0.09957347 Y -0.09880028 -0.00000954 0.00002949 -0.02137036 0.04721700 Z -0.00022658 -0.01861674 0.02650814 -0.00005871 0.00001296 6 C X 0.04771829 -0.00000896 0.00005981 0.10334733 0.04134001 Y 0.01100061 -0.00002035 -0.00000579 -0.09395126 -0.02179539 Z 0.00002307 0.02116168 -0.05346185 0.00013462 0.00004702 7 C X -0.00525452 0.00000863 0.00002493 -0.05571425 -0.05291129 Y 0.01091112 0.00006942 0.00006161 0.11922246 0.03784776 Z -0.00007461 0.05144700 0.04509895 -0.00014349 -0.00000445 8 C X -0.03140142 -0.00005725 -0.00009664 0.00778476 0.03776041 Y 0.00014082 -0.00016280 -0.00012575 -0.04363271 0.00459126 Z -0.00000174 -0.10994613 -0.09390590 0.00004199 -0.00004280 9 H X 0.14049388 -0.00035953 0.00026286 -0.23982579 0.52266972 Y 0.05919557 0.00032148 -0.00033275 0.07213595 -0.11288616 Z -0.00006342 -0.49661360 0.53993721 0.00028572 -0.00066880 10 H X 0.25836291 -0.00008389 -0.00000574 -0.24967817 -0.17074136 Y -0.11724163 0.00016487 -0.00017070 -0.00605325 0.05380439 Z 0.00059971 -0.11449411 0.14300857 0.00012080 0.00000086 11 H X 0.03069322 -0.00010908 -0.00009569 -0.05334228 0.45531322 Y 0.00939182 0.00010744 -0.00026482 -0.09653260 -0.03305689 Z 0.00036018 -0.14670653 0.30640413 -0.00020763 0.00056950 12 H X -0.01547237 0.00009227 0.00010948 -0.39538714 -0.22265305 Y 0.01310247 -0.00021438 -0.00001124 0.13354183 0.04334829 Z 0.00033969 -0.17528650 -0.01450662 0.00019518 0.00028918 13 H X -0.06776542 0.00022364 0.00001624 0.08836360 0.09747107 Y -0.06075956 0.00065645 0.00031994 0.11251034 0.10535506 Z 0.00010699 0.50217852 0.36233372 -0.00012643 -0.00008681 14 H X 0.01199962 0.00023050 0.00029388 -0.24228955 0.00557884 Y -0.00395024 0.00063282 0.00067771 -0.03210772 0.01325974 Z 0.00015882 0.35965560 0.38391298 0.00016099 0.00013319 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 26 27 28 29 30 FREQUENCY: 1437.72 1473.79 1478.41 1537.72 1601.33 REDUCED MASS: 1.66695 1.30106 1.46404 1.82306 1.34414 IR INTENSITY: 2.12205 0.16134 0.11655 1.62273 1.24558 1 H X 0.03154950 -0.06161284 0.10938389 0.06622704 -0.09540683 Y 0.02309633 -0.04989361 0.08951925 0.08749625 -0.07830176 Z -0.00001115 0.00002042 -0.00004088 0.00002015 0.00002347 2 N X 0.02733084 -0.02935400 0.03242199 -0.06309225 -0.02829885 Y 0.01932779 -0.00876731 -0.01333242 -0.10489698 0.00890201 Z -0.00001214 0.00001405 -0.00002518 -0.00000953 0.00001938 3 H X 0.07802047 -0.00958664 -0.09903371 -0.41880959 0.00815649 Y 0.01249779 -0.01534457 0.01154272 -0.05533477 0.00058763 Z 0.00004305 -0.00005725 0.00006427 0.00013115 -0.00000825 4 C X -0.03574105 0.03258166 -0.02959679 0.05758491 0.04576135 Y -0.02093352 -0.01509454 0.05322141 0.13620331 -0.01033835 Z 0.00003356 -0.00005132 0.00006606 0.00004633 -0.00004136 5 C X 0.00241921 0.00341011 -0.04282027 0.00533994 0.06597229 Y 0.07446696 0.01135749 -0.12230940 -0.01502712 0.01545968 Z 0.00008755 0.00001672 -0.00015238 0.00000646 0.00005007 6 C X -0.06155182 0.02874452 -0.00097692 -0.02236852 -0.01926802 Y -0.10650576 0.03705507 0.06780559 -0.00320770 -0.00470777 Z -0.00011909 0.00004165 0.00004935 -0.00003180 -0.00005330 7 C X -0.03262539 0.03992980 -0.02055071 -0.01180964 -0.11665937 Y 0.08538181 0.06981662 0.02792961 -0.01221786 -0.01749922 Z -0.00002975 -0.00013856 -0.00001930 0.00001159 0.00003249 8 C X 0.01573786 -0.05010924 0.00027974 0.00625569 0.00327347 Y -0.06038182 -0.08237149 -0.02435400 0.00264532 -0.02469229 Z 0.00006703 0.00012397 0.00002388 -0.00000550 0.00004855 9 H X -0.01171603 0.20281264 -0.25381447 0.48317983 -0.12495497 Y -0.02571061 -0.02667872 0.07113090 0.13213459 0.00218526 Z -0.00001662 -0.00012185 0.00014813 -0.00025736 0.00009228 10 H X 0.62050972 -0.37321957 -0.00251630 0.24351759 -0.18746744 Y 0.04443951 0.03750642 -0.13808295 -0.02528386 0.03765206 Z 0.00012775 -0.00010873 -0.00006691 -0.00004217 -0.00002107 11 H X 0.09716508 -0.13206632 0.69029862 -0.03904340 -0.06141749 Y -0.12129501 0.04967220 0.05123324 -0.00327591 -0.01233623 Z -0.00016982 -0.00011042 0.00059138 0.00003846 0.00007513 12 H X 0.25697989 0.59904835 0.21799949 0.03793558 0.35286566 Y 0.08521816 0.07546283 0.02833506 -0.01579105 -0.02758312 Z -0.00019482 -0.00008255 0.00002629 0.00000732 0.00009259 13 H X 0.10002758 -0.08212223 0.04841923 0.03198714 0.29703259 Y 0.09707159 -0.11309907 0.06421059 0.04409087 0.47961324 Z -0.00025152 0.00016962 -0.00004394 -0.00007126 -0.00083432 14 H X -0.22155904 -0.38499772 -0.04596660 0.05486398 0.45348029 Y -0.05080307 -0.08303278 -0.01994858 0.00278666 -0.02806180 Z 0.00017385 0.00018546 0.00005730 -0.00001644 -0.00012318 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 31 32 33 34 35 FREQUENCY: 1724.26 1761.72 1822.00 1897.44 3330.93 REDUCED MASS: 2.22116 2.92701 2.91083 1.34585 1.09177 IR INTENSITY: 1.04660 42.43453 2.84757 7.61462 0.01838 1 H X -0.22987657 0.07490853 -0.13588974 0.28402475 -0.00197627 Y -0.21769715 0.07718718 -0.16464720 0.50658208 0.00095827 Z 0.00006511 -0.00006227 0.00002854 -0.00000581 0.00000146 2 N X -0.05677436 0.02191677 -0.00591593 -0.10717761 -0.00041201 Y 0.00707537 -0.00308028 0.00745784 -0.03877575 -0.00008311 Z 0.00002967 -0.00001878 0.00000465 0.00004377 0.00000007 3 H X -0.12651692 0.02082004 -0.14802638 0.58802108 0.00007083 Y 0.01226327 -0.00767800 0.02684582 -0.15333905 -0.00003370 Z 0.00005942 0.00003136 0.00010148 -0.00040098 -0.00000075 4 C X 0.15368110 -0.10815064 0.06132575 0.07107238 0.00077669 Y -0.00425859 0.00123890 -0.00771779 0.01261845 0.00383880 Z -0.00007135 0.00003111 -0.00002837 -0.00002150 0.00000179 5 C X 0.04068697 0.16612008 -0.01829881 0.00311719 0.00469736 Y 0.02643487 0.01802864 0.01603416 0.00334192 0.00641621 Z 0.00006846 0.00006175 0.00002014 0.00000971 0.00001170 6 C X -0.11001585 -0.13434229 -0.05200206 -0.02889625 -0.00471368 Y -0.01316219 -0.02196662 -0.01007249 -0.00170332 -0.08192468 Z -0.00007186 -0.00007942 -0.00000148 -0.00001023 -0.00006037 7 C X -0.01718254 0.03001201 0.16363234 0.03066566 -0.00304164 Y -0.02375020 -0.00008074 0.05387147 0.00695463 0.00990519 Z 0.00004828 0.00003428 -0.00007347 -0.00001187 -0.00001219 8 C X 0.07210168 0.00315216 -0.13365969 -0.01838744 0.00618778 Y 0.03873779 0.00326992 -0.06788175 -0.00975900 0.00603690 Z -0.00007687 -0.00000215 0.00012486 0.00001677 -0.00001313 9 H X -0.31674506 0.29184833 -0.09914908 -0.09997537 -0.00500623 Y 0.02942955 -0.02210868 0.00112104 0.03077573 -0.04251982 Z 0.00012186 0.00005023 0.00002819 0.00002146 -0.00001908 10 H X -0.04284589 -0.31977002 0.03808002 -0.00009821 -0.00111833 Y 0.04730450 0.05400328 0.01886470 0.00453095 -0.05463277 Z -0.00001214 -0.00002306 0.00001334 0.00001798 -0.00009184 11 H X 0.20119370 0.26003997 0.12444653 0.04617500 0.03246404 Y -0.03148595 -0.04625920 -0.01407487 -0.00570195 0.93584952 Z 0.00007459 -0.00015241 -0.00011599 0.00001448 0.00068446 12 H X -0.02001870 -0.09307395 -0.21508501 -0.03546078 -0.00407424 Y -0.03397037 -0.00238709 0.07601741 0.01001336 -0.11070119 Z 0.00002931 -0.00012948 -0.00017758 -0.00001691 0.00013468 13 H X -0.07812022 -0.01120555 0.01192006 -0.00378349 -0.05946373 Y -0.24743990 -0.02063848 0.24477107 0.02484078 0.03638900 Z 0.00040477 -0.00001483 -0.00044056 -0.00004494 -0.00001918 14 H X -0.25650791 -0.01360816 0.25588776 0.02476540 -0.00168555 Y 0.05750450 0.00484390 -0.10479183 -0.01530341 -0.10061592 Z 0.00007537 0.00001883 0.00000162 0.00001033 0.00016902 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 36 37 38 39 40 FREQUENCY: 3343.40 3374.15 3379.26 3383.28 3445.73 REDUCED MASS: 1.06423 1.09731 1.09534 1.09031 1.11634 IR INTENSITY: 0.04645 0.01379 0.04089 0.03322 0.00902 1 H X -0.00088623 -0.00238635 -0.00194264 0.00663702 0.00007805 Y 0.00055061 0.00825885 0.00420578 -0.00634578 -0.00003802 Z -0.00000177 0.00000003 0.00000290 -0.00000609 0.00000111 2 N X -0.00012511 -0.00130240 -0.00100301 0.00199395 0.00001238 Y -0.00003216 -0.00260811 -0.00167696 0.00243371 0.00000432 Z 0.00000050 -0.00000001 -0.00000054 0.00000000 -0.00000002 3 H X -0.00005348 -0.00030552 -0.00193636 0.00646908 -0.00001798 Y -0.00063218 0.00698410 0.00506531 -0.00462939 0.00002053 Z 0.00000285 0.00000939 0.00000207 -0.00000494 -0.00000247 4 C X 0.00033518 0.00174564 0.00241608 -0.00655416 -0.00004107 Y 0.00058346 0.05719036 0.03571129 -0.05170791 0.00000733 Z -0.00000077 0.00003096 0.00002053 -0.00002799 0.00000093 5 C X 0.00022070 -0.00294003 0.00223312 -0.00575962 -0.00005186 Y 0.00095710 -0.05862955 -0.00108486 -0.05944093 0.00002270 Z 0.00000275 -0.00010013 -0.00000168 -0.00010468 -0.00000057 6 C X -0.00033447 0.00364006 -0.00285362 0.00197670 0.00073570 Y -0.01115095 0.00248290 -0.00549414 -0.00678883 0.00126150 Z -0.00000927 0.00000320 -0.00000491 -0.00000422 0.00000171 7 C X 0.00745935 0.00121680 -0.00404434 -0.00132536 0.00190343 Y -0.00344481 0.02527768 -0.07510919 -0.02251795 0.01310144 Z 0.00000500 -0.00003014 0.00009322 0.00002910 -0.00001773 8 C X -0.05054674 -0.00048690 0.00114864 0.00008795 -0.05677326 Y -0.04553710 -0.00534801 0.01672361 0.00534999 0.07377625 Z 0.00010513 0.00000736 -0.00002539 -0.00000881 -0.00008911 9 H X -0.00084514 -0.04101164 -0.02527422 0.03436984 0.00017249 Y -0.00705187 -0.62685775 -0.39536738 0.59182973 -0.00020300 Z -0.00000586 -0.00036285 -0.00021985 0.00032922 0.00000289 10 H X 0.00061016 0.04196251 0.00403282 0.04063396 -0.00084145 Y -0.00648536 0.64983352 0.00329656 0.69215989 -0.00192764 Z -0.00000621 0.00115352 0.00000862 0.00123870 -0.00000861 11 H X 0.00228293 0.00094581 -0.00069211 0.00576818 0.00207153 Y 0.13044758 -0.01895199 0.07179750 0.09765795 -0.01731387 Z 0.00008522 -0.00002368 0.00005883 0.00007175 -0.00000747 12 H X 0.00012498 -0.00442518 0.00985190 0.00094701 -0.00463507 Y 0.08479405 -0.28693401 0.84909395 0.25716797 -0.13645336 Z -0.00010812 0.00036925 -0.00107682 -0.00031807 0.00016724 13 H X 0.48424175 -0.01605354 0.04679328 0.01601825 0.67453630 Y -0.27715375 0.00885184 -0.02676226 -0.00922893 -0.36718116 Z 0.00015324 -0.00000334 0.00001492 0.00000714 0.00016843 14 H X 0.02666137 0.00155891 -0.00379758 -0.00073258 -0.02586347 Y 0.77362634 0.04532689 -0.13971511 -0.04374662 -0.52677930 Z -0.00135080 -0.00008545 0.00024328 0.00007066 0.00092658 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 41 42 FREQUENCY: 3788.77 3910.96 REDUCED MASS: 1.04987 1.10474 IR INTENSITY: 9.74912 3.35838 1 H X 0.50657690 -0.58985669 Y -0.37256923 0.42414654 Z -0.00041080 0.00047766 2 N X -0.04819217 0.03596256 Y -0.02727564 -0.07385832 Z 0.00002412 -0.00004031 3 H X 0.11620637 0.10066141 Y 0.73514666 0.60017289 Z 0.00009445 0.00007462 4 C X 0.00204284 -0.00054648 Y 0.00151176 -0.00136645 Z -0.00000075 -0.00000036 5 C X 0.00278358 -0.00076204 Y 0.00034773 0.00012008 Z 0.00000117 0.00000044 6 C X -0.00167008 0.00020257 Y -0.00052138 0.00011316 Z -0.00000088 0.00000008 7 C X 0.00082971 -0.00010046 Y 0.00024904 -0.00001197 Z -0.00000121 -0.00000008 8 C X -0.00030937 0.00003513 Y -0.00035277 0.00003774 Z 0.00000070 0.00000002 9 H X 0.00397661 0.00404046 Y 0.00387255 0.01579135 Z -0.00000689 0.00000801 10 H X -0.00138329 -0.00059147 Y -0.00179184 -0.00003505 Z -0.00001008 -0.00000117 11 H X 0.00031851 -0.00002567 Y 0.00026874 -0.00058059 Z 0.00000766 -0.00000012 12 H X 0.00003044 0.00006617 Y -0.00127469 -0.00000827 Z 0.00000582 -0.00000093 13 H X 0.00023790 -0.00002047 Y 0.00002134 -0.00000516 Z -0.00000019 -0.00000011 14 H X -0.00014225 -0.00000388 Y 0.00060625 -0.00008250 Z -0.00000353 0.00000101 TRANS. SAYVETZ X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 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) 67.19215 1363.93727 1431.12914 THE ROTATIONAL SYMMETRY NUMBER IS 1.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 26.83481 1.32197 1.25991 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.132390 HARTREE/MOLECULE 29056.346914 CM**-1/MOLECULE 83.076348 KCAL/MOL 347.591440 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 2.92211E+07 17.190400 ROT. 1.29639E+05 11.772513 VIB. 1.21928E+01 2.500844 TOT. 4.61887E+13 31.463757 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -42.614 12.472 20.786 163.714 ROT. 3.718 3.718 -29.183 12.472 12.472 110.353 VIB. 356.451 356.451 341.392 64.707 64.707 50.507 TOTAL 363.887 366.366 269.595 89.650 97.964 324.574 E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -10.185 2.981 4.968 39.129 ROT. 0.889 0.889 -6.975 2.981 2.981 26.375 VIB. 85.194 85.194 81.595 15.465 15.465 12.071 TOTAL 86.971 87.564 64.435 21.427 23.414 77.575 ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 123.8 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 237.7 SECONDS, CPU UTILIZATION IS 52.07% 3924938 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Jun 4 16:45:38 2003 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. unset echo ----- accounting info ----- Wed Jun 4 16:45:41 CDT 2003 Files used on the master node ehlnx8 were: -rw------- 1 markusd stdt 1626 Jun 4 16:41 .//ret_analogue_hessian.F05 -rw-r--r-- 1 markusd stdt 13880812 Jun 4 16:42 .//ret_analogue_hessian.F09 -rw-r--r-- 1 markusd stdt 1017000 Jun 4 2003 .//ret_analogue_hessian.F10 -rw-r--r-- 1 markusd stdt 835296 Jun 4 2003 .//ret_analogue_hessian.F18 -rw-r--r-- 1 markusd stdt 169435 Jun 4 2003 .//ret_analogue_hessian.dat -rw------- 1 markusd stdt 1626 Jun 4 16:41 .//ret_analogue_hessian.inp -rw-r--r-- 1 markusd stdt 269018 Jun 4 2003 .//ret_analogue_hessian.log 123.110u 0.730s 4:03.00 50.9% 0+0k 0+0io 3473pf+0w