Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /home/instructor/gamess/gamess.May222009.x /home/instructor/webmo/collier/42/input ****************************************************** * GAMESS VERSION = 12 JAN 2009 (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) * **************** 32 BIT LINUX VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY R. GOUR, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, HIROMI NAKAI EXECUTION OF GAMESS BEGUN Wed Feb 24 16:15:43 2010 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE INPUT CARD> ICHARG=0 MULT=1 COORD=CART $END INPUT CARD> $BASIS GBASIS=AM1 $END INPUT CARD> $DATA INPUT CARD>C8H10 INPUT CARD>C1 1 INPUT CARD>C 6 0.00000000 0.00000000 0.00000000 INPUT CARD>C 6 -1.43563021 0.39192242 0.03462725 INPUT CARD>C 6 -2.40057316 -0.62605381 0.07715316 INPUT CARD>C 6 -3.75686379 -0.31420019 0.10937726 INPUT CARD>C 6 -4.17028367 1.01903109 0.09384279 INPUT CARD>C 6 -3.21717086 2.03453171 0.05321078 INPUT CARD>C 6 -1.85709628 1.72474872 0.02622476 INPUT CARD>H 1 -1.11936685 2.54074658 -0.00124282 INPUT CARD>H 1 -3.53606782 3.08742825 0.04605911 INPUT CARD>H 1 -5.24122783 1.26530253 0.11095447 INPUT CARD>H 1 -4.50415639 -1.12020013 0.14700229 INPUT CARD>H 1 -2.07841534 -1.67805288 0.08712835 INPUT CARD>C 6 0.97554709 1.13759146 0.15734571 INPUT CARD>H 1 0.78734729 1.69591025 1.10590989 INPUT CARD>H 1 2.01896548 0.73892861 0.18862913 INPUT CARD>H 1 0.89856615 1.85280126 -0.69721657 INPUT CARD>H 1 0.19771455 -0.52105534 -0.97744082 INPUT CARD>H 1 0.18526096 -0.75485282 0.81406564 INPUT CARD> $END INPUT CARD> * * * WARNING * * * OLD KEYWORD COORD=CART SELECTED, AUTOMATICALLY CHANGED TO COORD=PRINAXIS. YOUR MOLECULE'S COORDINATES WILL BE CHANGED TO PRINCIPAL AXES BY A) TRANSLATION TO THE CENTER OF MASS, THEN B) ROTATION TO HAVE A DIAGONAL MOMENT OF INERTIA TENSOR. HOWEVER, NOTHING ELSE IN YOUR INPUT WILL BE ROTATED IN THE SAME WAY, SO IF YOU HAVE A $VEC, $VIB, $GRAD, $HESS, EFP PARTICLE COORDINATES, OR ANYTHING ELSE THAT DEPENDS ON THE INITIAL ORIENTATION, THAT DATA WILL NOT BE USED CORRECTLY IN THIS RUN. THE PURPOSE OF COORD=PRINAXIS IS TO BE USED ONCE, ONLY AT THE VERY BEGINNING OF A SERIES OF COMPUTATIONS, PERHAPS TO FIND THE SYMMETRY UNIQUE ATOMS FROM AN ARBITRARY INITIAL ORIENTATION. AFTER THE FIRST RUN, YOU SHOULD USE ONLY COORD=UNIQUE, TO ENSURE THAT THE COORDINATES WHICH YOU READ IN ARE THE COORDINATES THAT ARE USED. 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=AM1 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- C8H10 THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 105.968 IYY= 336.672 IZZ= 435.472 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -3.6135108296 -1.2744536981 0.1343402542 C 6.0 -0.9004770891 -0.5342242459 0.0679903378 C 6.0 0.9227817377 -2.4582321792 -0.0098352781 C 6.0 3.4858679955 -1.8692876072 -0.0714497665 C 6.0 4.2674063926 0.6501007526 -0.0453579528 C 6.0 2.4665028178 2.5694232476 0.0288952116 C 6.0 -0.1037334402 1.9843795343 0.0806059497 H 1.0 -1.4976641870 3.5266178087 0.1304800094 H 1.0 3.0693583933 4.5590560628 0.0398319036 H 1.0 6.2912512958 1.1152120064 -0.0782627600 H 1.0 4.8978730269 -3.3926596155 -0.1405428603 H 1.0 0.3137643217 -4.4461752607 -0.0261099645 C 6.0 -5.4567758056 0.8751048657 -0.1658309035 H 1.0 -5.1009762608 1.9278002539 -1.9597221363 H 1.0 -7.4286358750 0.1218908890 -0.2240038157 H 1.0 -5.3111774657 2.2287389481 1.4473002618 H 1.0 -3.9872835700 -2.2566583699 1.9827084180 H 1.0 -3.9637387111 -2.7028791434 -1.4021696954 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4885686 * 2.4820652 * 3.7715661 4.2940071 2 C 1.4885686 * 0.0000000 1.4032815 * 2.4274106 * 2.8062611 * 3 C 2.4820652 * 1.4032815 * 0.0000000 1.3920544 * 2.4162902 * 4 C 3.7715661 2.4274106 * 1.3920544 * 0.0000000 1.3959452 * 5 C 4.2940071 2.8062611 * 2.4162902 * 1.3959452 * 0.0000000 6 C 3.8068805 2.4233031 * 2.7831853 * 2.4105943 * 1.3933113 * 7 C 2.5346109 * 1.3979021 * 2.4133448 * 2.7880717 * 2.4193895 * 8 H 2.7763964 * 2.1722694 * 3.4170543 3.8883606 3.4106822 9 H 4.6944766 3.4172680 3.8833316 3.4093747 2.1639732 * 10 H 5.3929371 3.9052774 3.4128713 2.1675258 * 1.0990286 * 11 H 4.6436928 3.4227176 2.1619718 * 1.0997717 * 2.1657810 * 12 H 2.6726884 * 2.1681160 * 1.1002669 * 2.1628172 * 3.4132419 13 C 1.5068391 * 2.5268277 * 3.8098640 4.9503245 5.1475881 14 H 2.1723407 * 2.7909962 * 4.0758673 5.0678867 5.1049535 15 H 2.1581979 * 3.4753937 4.6268700 5.8715896 6.1963091 16 H 2.1740296 * 2.8492517 * 4.1986535 5.1980301 5.1975173 17 H 1.1251579 * 2.1273517 * 2.8061169 * 4.1064160 4.7538325 18 H 1.1255342 * 2.1330508 * 2.6918706 * 4.0287849 4.7577467 6 C 7 C 8 H 9 H 10 H 1 C 3.8068805 2.5346109 * 2.7763964 * 4.6944766 5.3929371 2 C 2.4233031 * 1.3979021 * 2.1722694 * 3.4172680 3.9052774 3 C 2.7831853 * 2.4133448 * 3.4170543 3.8833316 3.4128713 4 C 2.4105943 * 2.7880717 * 3.8883606 3.4093747 2.1675258 * 5 C 1.3933113 * 2.4193895 * 3.4106822 2.1639732 * 1.0990286 * 6 C 0.0000000 1.3951690 * 2.1587034 * 1.1001534 * 2.1660689 * 7 C 1.3951690 * 0.0000000 1.1003871 * 2.1624603 * 3.4162284 8 H 2.1587034 * 1.1003871 * 0.0000000 2.4782134 * 4.3161422 9 H 1.1001534 * 2.1624603 * 2.4782134 * 0.0000000 2.4963822 * 10 H 2.1660689 * 3.4162284 4.3161422 2.4963822 * 0.0000000 11 H 3.4084398 3.8878334 4.9881166 4.3187407 2.4970376 * 12 H 3.8834519 3.4105352 4.3273378 4.9835979 4.3205661 13 C 4.2888495 2.8958271 * 2.5263925 * 4.9161893 6.2182596 14 H 4.1543959 2.8565072 * 2.3611638 * 4.6638529 6.1252818 15 H 5.3957436 4.0027580 3.6237728 6.0327582 7.2796641 16 H 4.1875361 2.8519187 * 2.2426997 * 4.6629112 6.2205599 17 H 4.3880189 3.2051877 3.4730818 5.2924320 5.8273298 18 H 4.4649870 3.3076185 3.6369984 5.4038177 5.8328530 11 H 12 H 13 C 14 H 15 H 1 C 4.6436928 2.6726884 * 1.5068391 * 2.1723407 * 2.1581979 * 2 C 3.4227176 2.1681160 * 2.5268277 * 2.7909962 * 3.4753937 3 C 2.1619718 * 1.1002669 * 3.8098640 4.0758673 4.6268700 4 C 1.0997717 * 2.1628172 * 4.9503245 5.0678867 5.8715896 5 C 2.1657810 * 3.4132419 5.1475881 5.1049535 6.1963091 6 C 3.4084398 3.8834519 4.2888495 4.1543959 5.3957436 7 C 3.8878334 3.4105352 2.8958271 * 2.8565072 * 4.0027580 8 H 4.9881166 4.3273378 2.5263925 * 2.3611638 * 3.6237728 9 H 4.3187407 4.9835979 4.9161893 4.6638529 6.0327582 10 H 2.4970376 * 4.3205661 6.2182596 6.1252818 7.2796641 11 H 0.0000000 2.4897800 * 5.9266247 6.0704195 6.7830090 12 H 2.4897800 * 0.0000000 4.1544518 4.5424815 4.7582173 13 C 5.9266247 4.1544518 0.0000000 1.1166526 * 1.1174223 * 14 H 6.0704195 4.5424815 1.1166526 * 0.0000000 1.8094478 * 15 H 6.7830090 4.7582173 1.1174223 * 1.8094478 * 0.0000000 16 H 6.2242151 4.6845007 1.1170174 * 1.8133531 * 1.8112784 * 17 H 4.8714410 2.7663547 * 2.1549648 * 3.0988632 2.5028451 * 18 H 4.7506933 2.5504836 * 2.1534109 * 2.5404568 * 2.4464313 * 16 H 17 H 18 H 1 C 2.1740296 * 1.1251579 * 1.1255342 * 2 C 2.8492517 * 2.1273517 * 2.1330508 * 3 C 4.1986535 2.8061169 * 2.6918706 * 4 C 5.1980301 4.1064160 4.0287849 5 C 5.1975173 4.7538325 4.7577467 6 C 4.1875361 4.3880189 4.4649870 7 C 2.8519187 * 3.2051877 3.3076185 8 H 2.2426997 * 3.4730818 3.6369984 9 H 4.6629112 5.2924320 5.4038177 10 H 6.2205599 5.8273298 5.8328530 11 H 6.2242151 4.8714410 4.7506933 12 H 4.6845007 2.7663547 * 2.5504836 * 13 C 1.1170174 * 2.1549648 * 2.1534109 * 14 H 1.8133531 * 3.0988632 2.5404568 * 15 H 1.8112784 * 2.5028451 * 2.4464313 * 16 H 0.0000000 2.4909664 * 3.0971984 17 H 2.4909664 * 0.0000000 1.8067406 * 18 H 3.0971984 1.8067406 * 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 18 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 42 NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 18 THE NUCLEAR REPULSION ENERGY IS 340.3874140401 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) THERE ARE 8 HEAVY AND 10 LIGHT ATOMS, YIELDING A TOTAL OF 3645 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =PRINAXIS PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 525600.00 MINUTES, OR 365.00 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=PUNCH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 42 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 42 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.10 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9121877209 -0.6744119023 0.0710898062 C 6.0 -0.4765119890 -0.2826993169 0.0359789399 C 6.0 0.4883151016 -1.3008405426 -0.0052046054 C 6.0 1.8446420371 -0.9891844740 -0.0378095909 C 6.0 2.2582143762 0.3440185280 -0.0240023967 C 6.0 1.3052171763 1.3596803263 0.0152906886 C 6.0 -0.0548933765 1.0500885034 0.0426548347 H 1.0 -0.7925298148 1.8662059111 0.0690470525 H 1.0 1.6242346315 2.4125487464 0.0210781372 H 1.0 3.3291870550 0.5901448219 -0.0414148721 H 1.0 2.5918429755 -1.7953182829 -0.0743720842 H 1.0 0.1660369407 -2.3528147941 -0.0138167992 C 6.0 -2.8876016105 0.4630855857 -0.0877539413 H 1.0 -2.6993205861 1.0201480354 -1.0370403694 H 1.0 -3.9310650979 0.0645018854 -0.1185377230 H 1.0 -2.8105542815 1.1793979459 0.7658783713 H 1.0 -2.1099797515 -1.1941722686 1.0492041867 H 1.0 -2.0975203478 -1.4303021501 -0.7419963024 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 155.0830600214 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 16869 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.3908369963 -42.3908369963 0.256449880 0.000000000 2 1 0 -42.6792951528 -0.2884581565 0.059721144 0.000000000 3 2 0 -42.6992310719 -0.0199359191 0.014756656 0.000000000 4 3 0 -42.7010020107 -0.0017709389 0.004683758 0.000000000 5 0 0 -42.7012017385 -0.0001997278 0.004133837 0.000000000 6 1 0 -42.7012384755 -0.0000367370 0.000546243 0.000000000 7 2 0 -42.7012387888 -0.0000003132 0.000330488 0.000000000 8 3 0 -42.7012389002 -0.0000001114 0.000203256 0.000000000 9 4 0 -42.7012389432 -0.0000000430 0.000126153 0.000000000 10 5 0 -42.7012389602 -0.0000000170 0.000078723 0.000000000 11 6 0 -42.7012389669 -0.0000000067 0.000049294 0.000000000 12 7 0 -42.7012389696 -0.0000000027 0.000030936 0.000000000 13 8 0 -42.7012389707 -0.0000000011 0.000019445 0.000000000 14 9 0 -42.7012389711 -0.0000000004 0.000012235 0.000000000 15 10 0 -42.7012389713 -0.0000000002 0.000007704 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012389713 AFTER 15 ITERATIONS HEAT OF FORMATION IS 9.11499 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.4527 -1.2788 -1.1537 -1.0982 -0.9147 A A A A A 1 C 1 S 0.229547 0.506340 0.021038 0.195130 -0.350582 2 C 1 X 0.063334 0.001204 0.044134 -0.185636 -0.164980 3 C 1 Y 0.034173 0.078132 -0.048517 0.058768 0.136936 4 C 1 Z -0.003915 -0.009775 0.000772 -0.009995 -0.016580 5 C 2 S 0.432468 0.274784 0.071622 -0.352340 -0.172701 6 C 2 X 0.066608 -0.162164 0.047918 -0.118540 0.181169 7 C 2 Y 0.017040 -0.018677 -0.209999 -0.034393 0.168825 8 C 2 Z -0.001924 0.002330 -0.003768 -0.000329 -0.008557 9 C 3 S 0.370514 -0.023009 0.465971 -0.194303 0.120999 10 C 3 X 0.010789 -0.136924 0.076845 0.133648 0.199329 11 C 3 Y 0.110922 -0.002201 -0.003458 -0.063329 -0.024662 12 C 3 Z 0.001288 0.003296 -0.002132 -0.005101 -0.007340 13 C 4 S 0.336530 -0.272333 0.390062 0.239013 0.193035 14 C 4 X -0.079573 -0.012374 -0.107075 0.119690 -0.102901 15 C 4 Y 0.075735 -0.080907 -0.074482 0.102327 -0.132161 16 C 4 Z 0.003545 -0.001246 0.001804 -0.001406 0.000028 17 C 5 S 0.328538 -0.347144 -0.068692 0.400084 -0.286115 18 C 5 X -0.105619 0.059382 0.048877 0.015287 -0.041331 19 C 5 Y -0.023900 0.018505 -0.197214 -0.042977 -0.118341 20 C 5 Z 0.002117 -0.001095 -0.004416 -0.001202 -0.001323 21 C 6 S 0.338034 -0.247760 -0.458477 0.065094 -0.073400 22 C 6 X -0.038871 -0.056770 0.082339 0.182487 -0.221911 23 C 6 Y -0.102835 0.067838 -0.003355 -0.046746 0.046565 24 C 6 Z -0.000771 0.002416 -0.001830 -0.005451 0.005372 25 C 7 S 0.374264 0.023111 -0.399013 -0.310063 0.267294 26 C 7 X 0.056341 -0.130074 -0.101231 0.028568 -0.000763 27 C 7 Y -0.095084 -0.054935 -0.074210 0.089385 0.062667 28 C 7 Z -0.002775 0.001695 0.001527 -0.000846 -0.001729 29 H 8 S 0.103122 0.039274 -0.151250 -0.086720 0.147625 30 H 9 S 0.085752 -0.074146 -0.168427 0.029385 -0.040295 31 H 10 S 0.082753 -0.106963 -0.025057 0.158817 -0.150858 32 H 11 S 0.085208 -0.082610 0.143054 0.096433 0.091953 33 H 12 S 0.099511 0.012363 0.172404 -0.064156 0.027105 34 C 13 S 0.125117 0.409126 -0.083137 0.443336 0.392705 35 C 13 X 0.041541 0.078015 -0.008619 0.001486 -0.088014 36 C 13 Y -0.024947 -0.076028 -0.007526 -0.046092 0.112265 37 C 13 Z 0.004133 0.011063 -0.001069 0.005202 -0.013483 38 H 14 S 0.047364 0.141912 -0.037383 0.154524 0.189937 39 H 15 S 0.035507 0.135963 -0.026829 0.178551 0.180649 40 H 16 S 0.046864 0.141700 -0.038916 0.155472 0.192475 41 H 17 S 0.074816 0.169624 0.016640 0.072271 -0.162677 42 H 18 S 0.075399 0.169484 0.022448 0.072323 -0.164786 6 7 8 9 10 -0.8448 -0.7807 -0.6433 -0.5882 -0.5742 A A A A A 1 C 1 S -0.015713 0.335024 -0.096383 -0.009070 -0.056964 2 C 1 X -0.080091 -0.079195 0.197578 0.211429 0.160800 3 C 1 Y -0.070679 -0.131272 0.095937 0.249802 -0.115447 4 C 1 Z -0.007621 0.022213 -0.011752 0.004640 -0.251230 5 C 2 S -0.154637 -0.280664 0.042112 0.198310 0.131662 6 C 2 X 0.107482 -0.180916 -0.204591 -0.197458 0.023852 7 C 2 Y -0.295307 0.021688 -0.038519 0.131542 -0.292552 8 C 2 Z -0.009129 0.011858 0.000262 0.009076 -0.128905 9 C 3 S 0.378131 -0.050753 0.102213 -0.148895 -0.111839 10 C 3 X -0.077407 0.233433 -0.117633 0.214673 -0.279382 11 C 3 Y -0.102290 -0.169910 -0.296165 0.114004 0.182325 12 C 3 Z -0.000195 -0.007248 -0.003280 -0.003210 -0.055533 13 C 4 S -0.234413 0.269745 -0.027829 0.172848 0.102610 14 C 4 X -0.238754 0.016303 0.178585 -0.042487 0.321905 15 C 4 Y -0.127371 -0.194491 -0.211070 -0.234503 0.077866 16 C 4 Z 0.003960 -0.003456 -0.009069 -0.003547 -0.045395 17 C 5 S -0.142569 -0.235998 0.094810 -0.183960 -0.098887 18 C 5 X -0.109614 -0.040435 0.360622 -0.190114 0.044909 19 C 5 Y 0.290381 -0.102771 0.112036 0.148667 -0.275536 20 C 5 Z 0.007493 -0.000863 -0.006981 0.006256 -0.035217 21 C 6 S 0.379506 0.132587 -0.015103 0.195331 0.088167 22 C 6 X 0.078653 -0.210877 0.130905 0.247449 -0.223897 23 C 6 Y 0.098942 0.156091 0.273412 0.138498 0.211147 24 C 6 Z -0.000757 0.008000 -0.000180 -0.003963 -0.030347 25 C 7 S -0.236785 0.149259 0.065845 -0.216176 -0.079213 26 C 7 X 0.237216 0.088961 -0.267945 -0.040323 0.233121 27 C 7 Y 0.133108 0.255954 0.200846 -0.235383 0.104760 28 C 7 Z -0.004794 0.004301 0.006433 -0.001496 -0.072695 29 H 8 S -0.128208 0.126417 0.255635 -0.207970 -0.099750 30 H 9 S 0.221979 0.108286 0.189905 0.246828 0.146315 31 H 10 S -0.082306 -0.137408 0.293879 -0.204238 -0.065689 32 H 11 S -0.135251 0.204725 0.168465 0.192208 0.172839 33 H 12 S 0.224074 0.037621 0.254709 -0.206893 -0.124887 34 C 13 S 0.117580 -0.225277 0.007842 0.014341 0.043278 35 C 13 X -0.067780 0.099405 0.052297 0.150304 -0.134154 36 C 13 Y -0.005145 -0.162973 0.162015 0.092311 0.091271 37 C 13 Z -0.006047 0.025764 -0.013770 0.004992 -0.226927 38 H 14 S 0.038372 -0.144646 0.079703 0.048887 0.176696 39 H 15 S 0.085007 -0.116733 -0.067628 -0.119916 0.095916 40 H 16 S 0.035713 -0.138543 0.079112 0.051216 -0.076193 41 H 17 S 0.019140 0.193775 -0.102276 -0.114307 -0.170046 42 H 18 S 0.035924 0.188775 -0.098614 -0.158841 0.141271 11 12 13 14 15 -0.5671 -0.5348 -0.5157 -0.4871 -0.4829 A A A A A 1 C 1 S -0.035812 0.022724 0.014352 0.027812 0.039619 2 C 1 X 0.073122 0.238454 -0.133763 -0.155194 -0.190791 3 C 1 Y -0.031412 0.116226 -0.041464 0.267350 0.356791 4 C 1 Z 0.480624 -0.005291 -0.014381 -0.001469 -0.041538 5 C 2 S 0.064867 -0.086661 0.009182 -0.010612 -0.020677 6 C 2 X 0.040020 -0.252902 0.159815 0.076216 0.099604 7 C 2 Y -0.163251 -0.208713 -0.054875 -0.013384 -0.015293 8 C 2 Z 0.251614 -0.004198 -0.019558 -0.280838 0.187169 9 C 3 S -0.042045 0.031518 0.051115 0.043893 0.062467 10 C 3 X -0.147409 0.013909 0.168262 -0.080252 -0.057408 11 C 3 Y 0.102855 -0.015196 0.406655 0.014275 0.010501 12 C 3 Z 0.144741 -0.005042 -0.008295 -0.285636 0.216761 13 C 4 S 0.044021 0.007090 0.031688 -0.029241 -0.040098 14 C 4 X 0.162032 -0.152862 -0.281065 0.040202 0.033995 15 C 4 Y 0.048383 0.333968 0.157808 0.039176 0.052377 16 C 4 Z 0.077345 0.006690 0.003111 -0.294247 0.230870 17 C 5 S -0.045515 0.049657 -0.012325 -0.003137 -0.001656 18 C 5 X 0.039311 -0.287834 0.176678 0.116863 0.189739 19 C 5 Y -0.145692 -0.186104 -0.067023 -0.071213 -0.110411 20 C 5 Z 0.058786 -0.000609 -0.012003 -0.297158 0.227999 21 C 6 S 0.040133 -0.008651 -0.057420 0.005271 0.003471 22 C 6 X -0.110182 -0.039962 0.144985 -0.139003 -0.182590 23 C 6 Y 0.120396 -0.083234 0.411471 0.063365 0.087830 24 C 6 Z 0.086751 -0.005977 -0.005558 -0.284072 0.231544 25 C 7 S -0.044367 -0.040040 -0.024654 -0.020268 -0.024330 26 C 7 X 0.117688 -0.053728 -0.263236 0.141232 0.206277 27 C 7 Y 0.061046 0.321197 0.153592 -0.027772 -0.041833 28 C 7 Z 0.141111 -0.002606 -0.002101 -0.281274 0.200934 29 H 8 S -0.040059 0.209345 0.209305 -0.106399 -0.147659 30 H 9 S 0.082916 -0.075031 0.313028 0.018867 0.029485 31 H 10 S -0.021340 -0.218985 0.117774 0.084716 0.132013 32 H 11 S 0.076545 -0.264241 -0.225604 -0.011410 -0.045009 33 H 12 S -0.065430 0.021556 -0.315936 0.030311 0.033926 34 C 13 S 0.025176 -0.004048 -0.018961 0.027059 0.043040 35 C 13 X -0.122903 0.259359 -0.013739 0.269507 0.402285 36 C 13 Y 0.116950 0.276820 -0.103509 -0.121362 -0.201841 37 C 13 Z 0.377867 -0.006219 0.002805 0.311026 -0.147418 38 H 14 S -0.202042 0.148483 -0.047401 -0.223650 0.091838 39 H 15 S 0.060012 -0.270922 0.030683 -0.173066 -0.237786 40 H 16 S 0.276507 0.154008 -0.052407 0.156717 -0.167972 41 H 17 S 0.293183 -0.067108 0.027263 -0.067543 -0.120386 42 H 18 S -0.269138 -0.077685 0.046857 -0.113013 -0.130565 16 17 18 19 20 -0.4604 -0.4390 -0.4317 -0.4273 -0.3531 A A A A A 1 C 1 S 0.038373 -0.003826 -0.031698 0.009869 0.000438 2 C 1 X 0.011403 -0.066780 -0.342245 0.058826 0.000906 3 C 1 Y -0.266490 -0.043976 -0.082056 0.242757 -0.000918 4 C 1 Z 0.040454 -0.410621 0.108439 0.043997 -0.002042 5 C 2 S -0.054234 -0.003040 -0.040631 0.027564 0.000738 6 C 2 X 0.137883 0.077059 0.361333 -0.059654 -0.001943 7 C 2 Y -0.050086 -0.055760 -0.028386 -0.343324 0.000728 8 C 2 Z -0.007111 -0.067776 0.015812 0.009897 -0.037704 9 C 3 S -0.010556 -0.007828 0.008941 0.006339 -0.000377 10 C 3 X 0.139781 -0.063828 -0.310800 -0.033863 0.013874 11 C 3 Y 0.204509 0.065846 0.063026 0.270753 -0.008258 12 C 3 Z -0.011429 0.071795 0.005086 0.000935 0.484664 13 C 4 S -0.018727 0.006198 0.003919 0.007600 -0.000052 14 C 4 X -0.112758 0.070460 0.298209 -0.004001 0.014369 15 C 4 Y -0.236634 -0.068931 -0.028908 -0.262768 -0.010404 16 C 4 Z -0.018176 0.188670 -0.044284 -0.027127 0.515345 17 C 5 S -0.011260 -0.006128 -0.018589 0.010133 -0.000314 18 C 5 X 0.241370 -0.056775 -0.253920 -0.021212 0.000598 19 C 5 Y 0.203061 0.063009 0.036556 0.278097 -0.000077 20 C 5 Z -0.021905 0.252970 -0.044909 -0.024407 0.028257 21 C 6 S -0.025465 -0.000488 0.001193 -0.008944 -0.000083 22 C 6 X -0.127669 0.077123 0.283391 -0.009584 -0.011404 23 C 6 Y -0.113054 -0.062018 -0.023526 -0.282576 0.006504 24 C 6 Z -0.018397 0.210770 -0.049856 -0.027712 -0.481752 25 C 7 S 0.022711 0.001805 0.000488 0.002344 0.000293 26 C 7 X 0.179010 -0.058472 -0.261824 0.011666 -0.011654 27 C 7 Y -0.016140 0.042226 0.004053 0.348636 0.005865 28 C 7 Z -0.020961 0.102949 -0.010276 -0.003626 -0.513554 29 H 8 S -0.066396 0.078540 0.187403 0.224115 -0.000396 30 H 9 S -0.147765 -0.034252 0.057594 -0.272545 0.000162 31 H 10 S 0.243760 -0.047244 -0.243158 0.048479 -0.000170 32 H 11 S 0.074236 0.091387 0.219457 0.191921 0.000428 33 H 12 S -0.208301 -0.043776 0.040514 -0.249569 -0.000285 34 C 13 S -0.014338 0.002474 0.003827 0.022392 -0.001384 35 C 13 X 0.197217 0.048234 0.244311 -0.024726 -0.003843 36 C 13 Y 0.423346 0.028845 0.015582 -0.252274 -0.000528 37 C 13 Z -0.054618 0.422433 -0.106210 -0.040156 0.017730 38 H 14 S 0.251071 -0.315808 0.147297 -0.073623 -0.011357 39 H 15 S -0.310356 -0.061664 -0.220598 0.125340 0.003123 40 H 16 S 0.207944 0.335039 -0.036986 -0.167314 0.008264 41 H 17 S 0.161253 -0.308885 0.164344 -0.079896 0.002012 42 H 18 S 0.149464 0.313774 0.012692 -0.200268 -0.002257 21 22 23 24 25 -0.3418 0.0197 0.0229 0.1083 0.1394 A A A A A 1 C 1 S -0.000317 -0.002040 -0.000359 0.003505 0.144137 2 C 1 X -0.001200 0.001728 -0.000830 -0.001757 0.305633 3 C 1 Y -0.005370 -0.000823 0.001707 -0.001000 0.378108 4 C 1 Z -0.173161 0.026317 0.001215 -0.122646 0.002408 5 C 2 S 0.000878 0.001415 0.000122 -0.003709 -0.259728 6 C 2 X 0.012539 0.013763 -0.001440 -0.006878 0.247840 7 C 2 Y -0.006757 -0.008249 0.000879 0.005644 0.225970 8 C 2 Z 0.543459 0.572632 -0.072205 -0.355756 -0.004681 9 C 3 S -0.000882 -0.001572 0.000249 0.001634 0.125211 10 C 3 X 0.012224 -0.009559 -0.012949 0.009389 0.048238 11 C 3 Y -0.004530 0.005715 0.007695 -0.006444 0.228683 12 C 3 Z 0.334901 -0.347202 -0.463858 0.383605 0.003933 13 C 4 S 0.000324 0.000471 -0.000266 -0.001740 -0.142605 14 C 4 X -0.008510 -0.006834 0.014979 -0.011618 0.088290 15 C 4 Y 0.003451 0.003669 -0.010423 0.008392 0.152743 16 C 4 Z -0.217151 -0.208953 0.532637 -0.411082 -0.000620 17 C 5 S 0.000227 -0.000547 0.000555 0.000079 0.032947 18 C 5 X -0.010454 0.011953 -0.001737 0.007551 0.062466 19 C 5 Y 0.010239 -0.010013 0.001322 -0.007359 0.075683 20 C 5 Z -0.538552 0.558565 -0.067169 0.421765 0.001087 21 C 6 S -0.000589 -0.000412 -0.000262 -0.002210 -0.062842 22 C 6 X -0.007696 -0.008422 -0.010973 -0.010346 0.076635 23 C 6 Y 0.004207 0.004722 0.006317 0.005588 0.069388 24 C 6 Z -0.276474 -0.338745 -0.458773 -0.413794 -0.001863 25 C 7 S 0.000315 -0.000520 -0.000103 0.001396 0.019084 26 C 7 X 0.007933 -0.005266 0.012374 0.008555 0.091451 27 C 7 Y -0.005282 0.003074 -0.005991 -0.006048 0.076927 28 C 7 Z 0.289718 -0.232405 0.528641 0.388737 -0.000010 29 H 8 S -0.001188 0.000332 -0.000275 -0.000712 -0.014330 30 H 9 S -0.000283 0.000983 -0.000156 0.002585 -0.035166 31 H 10 S 0.001529 0.001229 -0.000749 0.001707 -0.114539 32 H 11 S -0.001207 0.000335 -0.000149 0.002702 0.185275 33 H 12 S -0.001257 0.000636 -0.000468 -0.000441 0.131331 34 C 13 S 0.008038 0.008645 -0.000272 -0.008660 -0.088531 35 C 13 X 0.017307 0.010319 -0.001385 -0.009316 0.119192 36 C 13 Y -0.008814 -0.011869 0.002052 0.010596 0.337936 37 C 13 Z 0.031476 -0.000467 -0.008572 -0.034818 -0.013461 38 H 14 S -0.041866 0.001918 0.000750 -0.033194 -0.139472 39 H 15 S -0.010735 -0.003793 -0.001016 0.001553 0.318658 40 H 16 S 0.040579 -0.003465 0.000075 0.033981 -0.153820 41 H 17 S -0.183572 -0.120786 0.017176 0.145526 0.119750 42 H 18 S 0.159428 0.103250 -0.013230 -0.127555 0.198836 26 27 28 29 30 0.1457 0.1492 0.1501 0.1542 0.1594 A A A A A 1 C 1 S 0.098738 0.047016 0.066610 -0.014688 0.131735 2 C 1 X 0.300869 0.075091 -0.059781 0.038051 0.236971 3 C 1 Y -0.128240 -0.022871 -0.006584 0.012180 -0.314514 4 C 1 Z -0.178742 0.405400 -0.125081 0.009581 0.050622 5 C 2 S -0.155545 -0.111294 -0.217853 -0.021849 -0.086542 6 C 2 X 0.237934 0.007966 -0.200952 0.038540 0.114714 7 C 2 Y -0.216266 -0.108650 -0.002300 -0.006278 -0.030053 8 C 2 Z 0.053789 -0.145665 0.052177 -0.003891 -0.022109 9 C 3 S 0.012279 0.086134 0.242035 -0.206302 -0.200146 10 C 3 X 0.117158 -0.012241 -0.177291 -0.086495 0.079420 11 C 3 Y -0.183169 -0.109423 -0.005854 0.099952 0.223991 12 C 3 Z -0.042621 0.077917 -0.021973 0.004696 0.009403 13 C 4 S -0.024670 -0.071673 -0.249385 0.005237 0.007839 14 C 4 X 0.112754 -0.003253 -0.188457 -0.215023 -0.102843 15 C 4 Y -0.168900 -0.094596 0.040892 0.080707 0.226107 16 C 4 Z 0.015452 -0.048969 0.022644 0.008686 0.003192 17 C 5 S 0.041942 0.070512 0.177821 -0.272792 0.023884 18 C 5 X 0.102992 -0.009619 -0.192385 -0.314867 0.007486 19 C 5 Y -0.140739 -0.090920 -0.021887 -0.094454 0.242753 20 C 5 Z -0.021780 0.035467 -0.009458 0.003344 0.007202 21 C 6 S -0.131857 -0.112513 -0.224723 0.006107 -0.192566 22 C 6 X 0.129107 -0.003996 -0.167811 -0.157079 0.090128 23 C 6 Y -0.213515 -0.131636 -0.051940 -0.218656 0.147127 24 C 6 Z 0.016037 -0.050442 0.020824 0.001073 -0.004948 25 C 7 S 0.088603 0.096552 0.223787 -0.217045 0.182870 26 C 7 X 0.158461 0.006645 -0.181670 -0.029100 0.105997 27 C 7 Y -0.273918 -0.126823 -0.002277 -0.164633 0.051136 28 C 7 Z -0.043565 0.081897 -0.023771 -0.000093 0.008398 29 H 8 S 0.234164 0.013659 -0.314608 0.280492 -0.120809 30 H 9 S 0.285301 0.224134 0.291364 0.237773 -0.001300 31 H 10 S -0.108765 -0.031854 0.035114 0.545501 -0.078157 32 H 11 S -0.180542 -0.005741 0.371937 0.191077 0.214675 33 H 12 S -0.153884 -0.184597 -0.262780 0.239073 0.382164 34 C 13 S 0.030945 0.014817 -0.018779 -0.015512 0.038734 35 C 13 X 0.213513 0.054639 -0.085128 0.098549 0.062406 36 C 13 Y -0.098356 0.014859 0.031187 0.037522 -0.312473 37 C 13 Z -0.155453 0.404645 -0.124299 -0.004782 0.072614 38 H 14 S -0.153675 0.313620 -0.081325 -0.036457 0.170074 39 H 15 S 0.140101 0.054951 -0.053916 0.110462 -0.070468 40 H 16 S 0.132896 -0.329980 0.108569 -0.029642 0.110205 41 H 17 S 0.072225 -0.368887 0.045818 0.013134 -0.231253 42 H 18 S -0.237172 0.247697 -0.143994 0.026233 -0.223748 31 32 33 34 35 0.1650 0.1684 0.1732 0.1803 0.1807 A A A A A 1 C 1 S -0.286955 -0.322537 0.054360 0.210606 0.062644 2 C 1 X 0.164325 0.026322 -0.071933 -0.402238 -0.087984 3 C 1 Y -0.212814 0.028143 0.245387 -0.081775 -0.083380 4 C 1 Z 0.005649 -0.003856 -0.061211 0.093476 -0.488403 5 C 2 S -0.018923 0.324336 -0.043968 0.187425 0.042923 6 C 2 X -0.045356 0.068490 0.036971 -0.039293 0.001176 7 C 2 Y -0.093370 -0.003914 -0.175976 -0.039845 -0.009758 8 C 2 Z -0.002884 -0.003396 0.013097 -0.017505 0.123428 9 C 3 S -0.067144 -0.188528 -0.230216 -0.157754 -0.016188 10 C 3 X -0.166451 0.206995 -0.138071 -0.016702 0.029226 11 C 3 Y -0.094524 -0.081254 0.062856 -0.003405 -0.014929 12 C 3 Z 0.003733 -0.005456 -0.001932 0.007997 -0.053952 13 C 4 S 0.196090 -0.202837 0.316847 0.059932 -0.034052 14 C 4 X -0.067774 -0.159327 -0.009904 -0.088349 -0.023995 15 C 4 Y -0.015751 -0.134768 -0.104806 -0.146667 0.004319 16 C 4 Z 0.001376 0.001250 0.001803 -0.003552 0.023642 17 C 5 S -0.057014 0.356478 -0.058931 0.179220 0.031150 18 C 5 X -0.108165 -0.056837 -0.039840 -0.013690 0.002116 19 C 5 Y 0.098572 -0.006270 0.179916 0.068708 -0.010094 20 C 5 Z 0.004399 0.001497 0.001505 0.003545 -0.012555 21 C 6 S 0.031488 -0.242849 -0.279796 -0.116670 0.018411 22 C 6 X -0.002890 -0.185282 0.126383 -0.119528 -0.024987 23 C 6 Y 0.126422 0.026659 -0.125274 0.035986 0.033359 24 C 6 Z 0.001098 0.005302 -0.000565 0.000523 0.020885 25 C 7 S 0.184460 -0.146578 0.274476 -0.036841 -0.034096 26 C 7 X -0.195766 0.156495 0.086037 0.035220 -0.001059 27 C 7 Y 0.079075 0.174769 0.069152 0.084072 -0.010128 28 C 7 Z 0.007065 -0.001155 -0.009003 0.007281 -0.045642 29 H 8 S -0.326488 0.092470 -0.185642 -0.022718 0.034013 30 H 9 S -0.132703 0.209973 0.278919 0.082976 -0.033787 31 H 10 S 0.121247 -0.222408 0.042616 -0.129543 -0.022163 32 H 11 S -0.120758 0.163197 -0.295217 -0.082726 0.040680 33 H 12 S -0.082716 0.119400 0.191258 0.114213 0.010791 34 C 13 S 0.195830 0.166192 0.108864 -0.294085 -0.030905 35 C 13 X 0.513103 0.080831 -0.276235 0.213408 0.013148 36 C 13 Y -0.015071 -0.092365 0.211412 0.313842 0.166259 37 C 13 Z 0.031609 0.019047 0.006231 -0.131604 0.501073 38 H 14 S -0.177825 -0.075482 -0.112877 -0.050403 0.293073 39 H 15 S 0.278982 -0.080354 -0.223202 0.433209 0.087480 40 H 16 S -0.169420 -0.084555 -0.165676 0.102402 -0.373385 41 H 17 S 0.134273 0.232769 0.088370 -0.284295 0.245989 42 H 18 S 0.100233 0.233247 0.049693 -0.179739 -0.366245 36 37 38 39 40 0.1846 0.1908 0.1930 0.2081 0.2095 A A A A A 1 C 1 S -0.094486 -0.141986 0.239337 -0.062182 0.028090 2 C 1 X 0.106528 -0.050935 0.168952 -0.168990 0.089034 3 C 1 Y 0.235835 -0.124919 -0.079645 -0.075529 -0.130500 4 C 1 Z -0.082519 -0.013076 0.017586 0.008801 -0.003429 5 C 2 S -0.003639 -0.055169 0.058557 0.258749 -0.037962 6 C 2 X 0.109935 -0.272573 0.355476 -0.066022 -0.044687 7 C 2 Y 0.068882 0.063294 0.111057 0.015044 0.339790 8 C 2 Z 0.018540 0.011323 -0.013226 0.000943 0.005870 9 C 3 S -0.013831 0.108984 0.002224 0.168453 0.213764 10 C 3 X -0.065215 0.143193 0.224858 0.357054 -0.147920 11 C 3 Y -0.019601 0.431305 0.006285 -0.150027 0.001566 12 C 3 Z -0.006165 0.001515 -0.004198 -0.012059 0.003483 13 C 4 S 0.082326 -0.064057 -0.161230 -0.111162 0.215208 14 C 4 X 0.057829 0.246736 0.209585 0.314465 0.258026 15 C 4 Y -0.141035 -0.048041 -0.301523 0.308489 0.106916 16 C 4 Z -0.000836 -0.007389 -0.012044 -0.003109 -0.004665 17 C 5 S 0.011925 -0.061602 0.095362 -0.266513 0.046988 18 C 5 X -0.134813 0.270952 -0.312391 -0.116627 -0.126324 19 C 5 Y 0.013006 -0.081233 -0.200051 0.060797 0.491716 20 C 5 Z 0.001406 -0.007638 0.003764 0.003627 0.011439 21 C 6 S -0.085923 0.125683 0.060915 -0.170315 -0.193979 22 C 6 X -0.029943 -0.123612 -0.146981 0.299176 -0.375777 23 C 6 Y -0.031445 -0.426048 0.056357 -0.130323 0.058474 24 C 6 Z 0.003442 -0.002953 0.003955 -0.008928 0.010197 25 C 7 S 0.024656 -0.046806 -0.077255 0.108046 -0.254940 26 C 7 X -0.034723 -0.259533 -0.255263 0.262264 0.078075 27 C 7 Y 0.165365 0.054665 0.268869 0.287292 -0.004619 28 C 7 Z -0.003795 0.005632 0.010910 -0.001954 -0.002139 29 H 8 S -0.157484 -0.140384 -0.228846 -0.096479 0.199856 30 H 9 S 0.091257 0.262861 -0.049115 0.131222 0.154608 31 H 10 S 0.096216 -0.151682 0.207256 0.235169 -0.019356 32 H 11 S -0.172572 -0.115704 -0.174259 0.076761 -0.198724 33 H 12 S -0.021671 0.279442 0.056011 -0.131287 -0.161096 34 C 13 S -0.425536 0.037436 0.125587 -0.014337 0.084458 35 C 13 X 0.012906 0.114078 -0.093517 0.077522 0.014449 36 C 13 Y -0.305732 -0.056328 0.044968 0.046942 -0.043920 37 C 13 Z 0.095463 0.023000 -0.015895 -0.006249 0.015304 38 H 14 S 0.459491 -0.000022 -0.087924 -0.015202 -0.030790 39 H 15 S 0.195499 0.040212 -0.126157 0.066187 -0.048089 40 H 16 S 0.372806 -0.011841 -0.076976 -0.005711 -0.044496 41 H 17 S 0.206671 0.044284 -0.157374 -0.014420 -0.040313 42 H 18 S 0.144120 0.009176 -0.149945 -0.011557 -0.061531 41 42 0.2136 0.2274 A A 1 C 1 S 0.011783 0.118022 2 C 1 X 0.057623 0.094094 3 C 1 Y -0.167262 0.010433 4 C 1 Z -0.002902 0.000132 5 C 2 S 0.005315 0.143865 6 C 2 X -0.105303 0.339291 7 C 2 Y 0.485077 0.106818 8 C 2 Z 0.009180 -0.008015 9 C 3 S 0.059949 -0.134519 10 C 3 X -0.385405 -0.108464 11 C 3 Y 0.124956 -0.327581 12 C 3 Z 0.012400 -0.002042 13 C 4 S 0.025877 0.148032 14 C 4 X -0.210649 -0.233570 15 C 4 Y -0.251655 0.257868 16 C 4 Z 0.001347 0.011045 17 C 5 S 0.000900 -0.152906 18 C 5 X 0.036658 0.345746 19 C 5 Y -0.300184 0.075301 20 C 5 Z -0.006401 -0.006721 21 C 6 S -0.053963 0.144049 22 C 6 X 0.333278 -0.089034 23 C 6 Y -0.096695 -0.343548 24 C 6 Z -0.009137 -0.003074 25 C 7 S -0.046577 -0.148521 26 C 7 X 0.339870 -0.222676 27 C 7 Y 0.294910 0.275952 28 C 7 Z -0.004095 0.008922 29 H 8 S 0.037588 -0.141697 30 H 9 S 0.029139 0.144705 31 H 10 S 0.021070 -0.139860 32 H 11 S -0.043475 0.138299 33 H 12 S -0.033353 -0.143199 34 C 13 S 0.077744 0.004928 35 C 13 X 0.051085 -0.035936 36 C 13 Y -0.041713 0.010697 37 C 13 Z 0.014947 -0.002663 38 H 14 S -0.025113 -0.002005 39 H 15 S -0.020209 -0.019707 40 H 16 S -0.033433 -0.001093 41 H 17 S -0.047589 -0.046958 42 H 18 S -0.073821 -0.045737 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.1241 4.1241 2 C -0.0659 4.0659 3 C -0.1350 4.1350 4 C -0.1264 4.1264 5 C -0.1353 4.1353 6 C -0.1275 4.1275 7 C -0.1290 4.1290 8 H 0.1328 0.8672 9 H 0.1292 0.8708 10 H 0.1301 0.8699 11 H 0.1294 0.8706 12 H 0.1292 0.8708 13 C -0.2104 4.2104 14 H 0.0771 0.9229 15 H 0.0739 0.9261 16 H 0.0751 0.9249 17 H 0.0891 0.9109 18 H 0.0878 0.9122 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.311098 -0.066776 0.008136 0.318288 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -42.7012390 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000809 -0.0000616 -0.0003049 2 C 6.0 0.0004170 0.0001734 0.0008816 3 C 6.0 -0.0003348 -0.0002567 0.0001336 4 C 6.0 -0.0002401 0.0000047 -0.0002885 5 C 6.0 0.0007433 0.0003788 -0.0002025 6 C 6.0 -0.0003783 -0.0004960 0.0002639 7 C 6.0 0.0000366 0.0000437 -0.0002336 8 H 1.0 -0.0001209 0.0001381 -0.0000905 9 H 1.0 0.0000313 0.0001164 -0.0001380 10 H 1.0 -0.0001183 -0.0000045 0.0002433 11 H 1.0 -0.0000205 0.0000399 -0.0001004 12 H 1.0 -0.0000222 -0.0001049 -0.0000020 13 C 6.0 0.0000360 0.0000578 0.0002640 14 H 1.0 -0.0001874 -0.0001661 0.0000387 15 H 1.0 -0.0000032 0.0000060 -0.0002821 16 H 1.0 0.0001028 0.0001328 0.0000999 17 H 1.0 0.0001414 0.0001662 -0.0001590 18 H 1.0 -0.0001636 -0.0001681 -0.0001234 MAXIMUM GRADIENT = 0.0008816 RMS GRADIENT = 0.0002452 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 181.306715 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00184634 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9124058011 -0.6743891880 0.0651795308 C 6.0 -0.4776120475 -0.2829637170 -0.0076565165 C 6.0 0.4882968108 -1.3002701926 -0.0411572355 C 6.0 1.8477874275 -0.9912646968 0.0385282776 C 6.0 2.2584197039 0.3427531816 0.0292572429 C 6.0 1.3036023767 1.3613595616 -0.0560457922 C 6.0 -0.0543664911 1.0491122490 0.0592399798 H 1.0 -0.7923452004 1.8649235504 0.0790520463 H 1.0 1.6250386225 2.4125138674 0.0604336865 H 1.0 3.3271693829 0.5913923923 -0.1104305441 H 1.0 2.5936899365 -1.7963765583 -0.0456551036 H 1.0 0.1661246198 -2.3524355273 -0.0266862310 C 6.0 -2.8887155404 0.4632714517 -0.0872259119 H 1.0 -2.7027307096 1.0269160467 -1.0329332541 H 1.0 -3.9323649924 0.0647094727 -0.1086750085 H 1.0 -2.8091350640 1.1751463442 0.7701507521 H 1.0 -2.0971123625 -1.1919110945 1.0467778685 H 1.0 -2.1078149544 -1.4324105850 -0.7438804547 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4890104 * 2.4832252 * 3.7736154 4.2932103 2 C 1.4890104 * 0.0000000 1.4032158 * 2.4313178 * 2.8069118 * 3 C 2.4832252 * 1.4032158 * 0.0000000 1.3964415 * 2.4161579 * 4 C 3.7736154 2.4313178 * 1.3964415 * 0.0000000 1.3958182 * 5 C 4.2932103 2.8069118 * 2.4161579 * 1.3958182 * 0.0000000 6 C 3.8081068 2.4246372 * 2.7837417 * 2.4165932 * 1.3987536 * 7 C 2.5343249 * 1.3992992 * 2.4133298 * 2.7895800 * 2.4184338 * 8 H 2.7753986 * 2.1725550 * 3.4165693 3.8896984 3.4097872 9 H 4.6949447 3.4192653 3.8842333 3.4111296 2.1647293 * 10 H 5.3931614 3.9053070 3.4120937 2.1715347 * 1.1061465 * 11 H 4.6450015 3.4241434 2.1630585 * 1.1007554 * 2.1665396 * 12 H 2.6729324 * 2.1673654 * 1.1004800 * 2.1644927 * 3.4124581 13 C 1.5068775 * 2.5251967 * 3.8100412 4.9564049 5.1498635 14 H 2.1736846 * 2.7781523 * 4.0721090 5.0919838 5.1195059 15 H 2.1579452 * 3.4736723 4.6270918 5.8776621 6.1985602 16 H 2.1729909 * 2.8578084 * 4.2022571 5.1880184 5.1886330 17 H 1.1249359 * 2.1356026 * 2.8070777 * 4.0766482 4.7287633 18 H 1.1257705 * 2.1262209 * 2.6927824 * 4.0562992 4.7762908 6 C 7 C 8 H 9 H 10 H 1 C 3.8081068 2.5343249 * 2.7753986 * 4.6949447 5.3931614 2 C 2.4246372 * 1.3992992 * 2.1725550 * 3.4192653 3.9053070 3 C 2.7837417 * 2.4133298 * 3.4165693 3.8842333 3.4120937 4 C 2.4165932 * 2.7895800 * 3.8896984 3.4111296 2.1715347 * 5 C 1.3987536 * 2.4184338 * 3.4097872 2.1647293 * 1.1061465 * 6 C 0.0000000 1.3981662 * 2.1598204 * 1.1053570 * 2.1657864 * 7 C 1.3981662 * 0.0000000 1.1002514 * 2.1631613 * 3.4165890 8 H 2.1598204 * 1.1002514 * 0.0000000 2.4786985 * 4.3160382 9 H 1.1053570 * 2.1631613 * 2.4786985 * 0.0000000 2.4985850 * 10 H 2.1657864 * 3.4165890 4.3160382 2.4985850 * 0.0000000 11 H 3.4111188 3.8884460 4.9885774 4.3202198 2.4987254 * 12 H 3.8841977 3.4097693 4.3261949 4.9840508 4.3203403 13 C 4.2875475 2.8979642 * 2.5272605 * 4.9188745 6.2172485 14 H 4.1372535 2.8648155 * 2.3639671 * 4.6738549 6.1155856 15 H 5.3943883 4.0045120 3.6243257 6.0353557 7.2786151 16 H 4.1990339 2.8478112 * 2.2407256 * 4.6579688 6.2265901 17 H 4.3932075 3.1890794 3.4616685 5.2743874 5.8259879 18 H 4.4627387 3.3195796 3.6441859 5.4189077 5.8340459 11 H 12 H 13 C 14 H 15 H 1 C 4.6450015 2.6729324 * 1.5068775 * 2.1736846 * 2.1579452 * 2 C 3.4241434 2.1673654 * 2.5251967 * 2.7781523 * 3.4736723 3 C 2.1630585 * 1.1004800 * 3.8100412 4.0721090 4.6270918 4 C 1.1007554 * 2.1644927 * 4.9564049 5.0919838 5.8776621 5 C 2.1665396 * 3.4124581 5.1498635 5.1195059 6.1985602 6 C 3.4111188 3.8841977 4.2875475 4.1372535 5.3943883 7 C 3.8884460 3.4097693 2.8979642 * 2.8648155 * 4.0045120 8 H 4.9885774 4.3261949 2.5272605 * 2.3639671 * 3.6243257 9 H 4.3202198 4.9840508 4.9188745 4.6738549 6.0353557 10 H 2.4987254 * 4.3203403 6.2172485 6.1155856 7.2786151 11 H 0.0000000 2.4905089 * 5.9299669 6.0825793 6.7865312 12 H 2.4905089 * 0.0000000 4.1549873 4.5456442 4.7588790 13 C 5.9299669 4.1549873 0.0000000 1.1165339 * 1.1173701 * 14 H 6.0825793 4.5456442 1.1165339 * 0.0000000 1.8144132 * 15 H 6.7865312 4.7588790 1.1173701 * 1.8144132 * 0.0000000 16 H 6.2198075 4.6830496 1.1172259 * 1.8122930 * 1.8074983 * 17 H 4.8541132 2.7606854 * 2.1569027 * 3.1008331 2.5064554 * 18 H 4.7669842 2.5557024 * 2.1528147 * 2.5467163 * 2.4441435 * 16 H 17 H 18 H 1 C 2.1729909 * 1.1249359 * 1.1257705 * 2 C 2.8578084 * 2.1356026 * 2.1262209 * 3 C 4.2022571 2.8070777 * 2.6927824 * 4 C 5.1880184 4.0766482 4.0562992 5 C 5.1886330 4.7287633 4.7762908 6 C 4.1990339 4.3932075 4.4627387 7 C 2.8478112 * 3.1890794 3.3195796 8 H 2.2407256 * 3.4616685 3.6441859 9 H 4.6579688 5.2743874 5.4189077 10 H 6.2265901 5.8259879 5.8340459 11 H 6.2198075 4.8541132 4.7669842 12 H 4.6830496 2.7606854 * 2.5557024 * 13 C 1.1172259 * 2.1569027 * 2.1528147 * 14 H 1.8122930 * 3.1008331 2.5467163 * 15 H 1.8074983 * 2.5064554 * 2.4441435 * 16 H 0.0000000 2.4872595 * 3.0957218 17 H 2.4872595 * 0.0000000 1.8067683 * 18 H 3.0957218 1.8067683 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6814957351 -42.6814957351 0.044946056 0.000000000 2 1 0 -42.6926094201 -0.0111136851 0.019356602 0.000000000 3 2 0 -42.6947777406 -0.0021683204 0.009281756 0.000000000 4 3 0 -42.6952766596 -0.0004989190 0.004515029 0.000000000 5 0 0 -42.6953977993 -0.0001211398 0.004529942 0.000000000 6 1 0 -42.6954382920 -0.0000404927 0.000072579 0.000000000 7 2 0 -42.6954383105 -0.0000000184 0.000034494 0.000000000 8 3 0 -42.6954383145 -0.0000000040 0.000016659 0.000000000 9 4 0 -42.6954383155 -0.0000000011 0.000008164 0.000000000 10 5 0 -42.6954383158 -0.0000000003 0.000005773 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.6954383158 AFTER 10 ITERATIONS HEAT OF FORMATION IS 12.75506 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -42.6954383 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002749 0.0000190 0.0041411 2 C 6.0 -0.0007181 -0.0002342 -0.0090679 3 C 6.0 -0.0031844 -0.0005570 -0.0121031 4 C 6.0 0.0035888 -0.0006069 0.0146643 5 C 6.0 -0.0005444 -0.0031078 0.0209334 6 C 6.0 -0.0014909 0.0016690 -0.0324073 7 C 6.0 -0.0014634 -0.0003280 0.0183400 8 H 1.0 -0.0000580 0.0001065 -0.0021154 9 H 1.0 0.0008391 0.0023061 0.0088081 10 H 1.0 0.0031169 0.0011631 -0.0078587 11 H 1.0 0.0001849 -0.0001923 -0.0057946 12 H 1.0 -0.0001174 -0.0001735 0.0032754 13 C 6.0 0.0001569 -0.0000636 -0.0010424 14 H 1.0 0.0001556 0.0002460 0.0001273 15 H 1.0 -0.0000125 -0.0000261 0.0004146 16 H 1.0 -0.0001032 -0.0000705 0.0000787 17 H 1.0 -0.0006177 -0.0003948 -0.0001153 18 H 1.0 0.0005425 0.0002450 -0.0002782 MAXIMUM GRADIENT = 0.0324073 RMS GRADIENT = 0.0068516 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0058006554 PREDICTED ENERGY CHANGE WAS -0.0001994552 RATIO=-29.083 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 70.313958 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12203066 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9121621231 -0.6743438622 0.0629839143 C 6.0 -0.4771112749 -0.2829250597 0.0043583263 C 6.0 0.4892589000 -1.3002539176 -0.0220029839 C 6.0 1.8465861612 -0.9903053665 0.0151202035 C 6.0 2.2576818768 0.3438313772 -0.0045935201 C 6.0 1.3050718487 1.3602509038 -0.0035926277 C 6.0 -0.0544470782 1.0495381582 0.0302092795 H 1.0 -0.7921307504 1.8646532437 0.0824712808 H 1.0 1.6244879566 2.4116124933 0.0463688750 H 1.0 3.3263509232 0.5905007338 -0.0982581924 H 1.0 2.5935490134 -1.7960965576 -0.0358671462 H 1.0 0.1662731940 -2.3520522659 -0.0320541352 C 6.0 -2.8887889692 0.4632992920 -0.0868225095 H 1.0 -2.7031764841 1.0265853042 -1.0330257004 H 1.0 -3.9323814968 0.0647053817 -0.1090147247 H 1.0 -2.8087801768 1.1752967603 0.7701586294 H 1.0 -2.0973245530 -1.1911799914 1.0460650648 H 1.0 -2.1074312500 -1.4330400694 -0.7442307010 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4886291 * 2.4831047 * 3.7723085 4.2928832 2 C 1.4886291 * 0.0000000 1.4033974 * 2.4290065 * 2.8057080 * 3 C 2.4831047 * 1.4033974 * 0.0000000 1.3927611 * 2.4146717 * 4 C 3.7723085 2.4290065 * 1.3927611 * 0.0000000 1.3961766 * 5 C 4.2928832 2.8057080 * 2.4146717 * 1.3961766 * 0.0000000 6 C 3.8071778 2.4241013 * 2.7828359 * 2.4121987 * 1.3930454 * 7 C 2.5345510 * 1.3981314 * 2.4124397 * 2.7883896 * 2.4176794 * 8 H 2.7751318 * 2.1719649 * 3.4160667 3.8882068 3.4090815 9 H 4.6937508 3.4174577 3.8821865 3.4093033 2.1631575 * 10 H 5.3914608 3.9038094 3.4102579 2.1682957 * 1.1007599 * 11 H 4.6443012 3.4234866 2.1619642 * 1.0999330 * 2.1663509 * 12 H 2.6727572 * 2.1671541 * 1.1003184 * 2.1633381 * 3.4121156 13 C 1.5068092 * 2.5261342 * 3.8112372 4.9545067 5.1485140 14 H 2.1725793 * 2.7832264 * 4.0777434 5.0859412 5.1121367 15 H 2.1580231 * 3.4745637 4.6283462 5.8757914 6.1972332 16 H 2.1737503 * 2.8547401 * 4.1991586 5.1896388 5.1923611 17 H 1.1259899 * 2.1295941 * 2.8005500 * 4.0813759 4.7356335 18 H 1.1248757 * 2.1309841 * 2.6985264 * 4.0505409 4.7705920 6 C 7 C 8 H 9 H 10 H 1 C 3.8071778 2.5345510 * 2.7751318 * 4.6937508 5.3914608 2 C 2.4241013 * 1.3981314 * 2.1719649 * 3.4174577 3.9038094 3 C 2.7828359 * 2.4124397 * 3.4160667 3.8821865 3.4102579 4 C 2.4121987 * 2.7883896 * 3.8882068 3.4093033 2.1682957 * 5 C 1.3930454 * 2.4176794 * 3.4090815 2.1631575 * 1.1007599 * 6 C 0.0000000 1.3949827 * 2.1587236 * 1.0999473 * 2.1649587 * 7 C 1.3949827 * 0.0000000 1.1006003 * 2.1620200 * 3.4142370 8 H 2.1587236 * 1.1006003 * 0.0000000 2.4780060 * 4.3148603 9 H 1.0999473 * 2.1620200 * 2.4780060 * 0.0000000 2.4967384 * 10 H 2.1649587 * 3.4142370 4.3148603 2.4967384 * 0.0000000 11 H 3.4093613 3.8876582 4.9877771 4.3186407 2.4973462 * 12 H 3.8831517 3.4093125 4.3257669 4.9824735 4.3184595 13 C 4.2895126 2.8966992 * 2.5275342 * 4.9176552 6.2164520 14 H 4.1517611 2.8542535 * 2.3661756 * 4.6703397 6.1171203 15 H 5.3963385 4.0034553 3.6245902 6.0341458 7.2777588 16 H 4.1900689 2.8547664 * 2.2394198 * 4.6589929 6.2238226 17 H 4.3803975 3.1978319 3.4597920 5.2755468 5.8223807 18 H 4.4717107 3.3132606 3.6453028 5.4160523 5.8342083 11 H 12 H 13 C 14 H 15 H 1 C 4.6443012 2.6727572 * 1.5068092 * 2.1725793 * 2.1580231 * 2 C 3.4234866 2.1671541 * 2.5261342 * 2.7832264 * 3.4745637 3 C 2.1619642 * 1.1003184 * 3.8112372 4.0777434 4.6283462 4 C 1.0999330 * 2.1633381 * 4.9545067 5.0859412 5.8757914 5 C 2.1663509 * 3.4121156 5.1485140 5.1121367 6.1972332 6 C 3.4093613 3.8831517 4.2895126 4.1517611 5.3963385 7 C 3.8876582 3.4093125 2.8966992 * 2.8542535 * 4.0034553 8 H 4.9877771 4.3257669 2.5275342 * 2.3661756 * 3.6245902 9 H 4.3186407 4.9824735 4.9176552 4.6703397 6.0341458 10 H 2.4973462 * 4.3184595 6.2164520 6.1171203 7.2777588 11 H 0.0000000 2.4901344 * 5.9298816 6.0841728 6.7864353 12 H 2.4901344 * 0.0000000 4.1548296 4.5443236 4.7587405 13 C 5.9298816 4.1548296 0.0000000 1.1167111 * 1.1173428 * 14 H 6.0841728 4.5443236 1.1167111 * 0.0000000 1.8138231 * 15 H 6.7864353 4.7587405 1.1173428 * 1.8138231 * 0.0000000 16 H 6.2180396 4.6836609 1.1170311 * 1.8123854 * 1.8079931 * 17 H 4.8518858 2.7629405 * 2.1557254 * 3.0997029 2.5057716 * 18 H 4.7678931 2.5537249 * 2.1537893 * 2.5471694 * 2.4448280 * 16 H 17 H 18 H 1 C 2.1737503 * 1.1259899 * 1.1248757 * 2 C 2.8547401 * 2.1295941 * 2.1309841 * 3 C 4.1991586 2.8005500 * 2.6985264 * 4 C 5.1896388 4.0813759 4.0505409 5 C 5.1923611 4.7356335 4.7705920 6 C 4.1900689 4.3803975 4.4717107 7 C 2.8547664 * 3.1978319 3.3132606 8 H 2.2394198 * 3.4597920 3.6453028 9 H 4.6589929 5.2755468 5.4160523 10 H 6.2238226 5.8223807 5.8342083 11 H 6.2180396 4.8518858 4.7678931 12 H 4.6836609 2.7629405 * 2.5537249 * 13 C 1.1170311 * 2.1557254 * 2.1537893 * 14 H 1.8123854 * 3.0997029 2.5471694 * 15 H 1.8079931 * 2.5057716 * 2.4448280 * 16 H 0.0000000 2.4864645 * 3.0965604 17 H 2.4864645 * 0.0000000 1.8065872 * 18 H 3.0965604 1.8065872 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6944545770 -42.6944545770 0.031532789 0.000000000 2 1 0 -42.6990748034 -0.0046202264 0.012508215 0.000000000 3 2 0 -42.6999596287 -0.0008848252 0.005456127 0.000000000 4 3 0 -42.7001636281 -0.0002039994 0.002911040 0.000000000 5 0 0 -42.7002134515 -0.0000498234 0.003075587 0.000000000 6 1 0 -42.7002302583 -0.0000168069 0.000053552 0.000000000 7 2 0 -42.7002302712 -0.0000000128 0.000038135 0.000000000 8 3 0 -42.7002302754 -0.0000000042 0.000027218 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7002302754 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.74797 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 2 ENERGY= -42.7002303 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001162 -0.0000250 0.0012756 2 C 6.0 -0.0003139 -0.0000787 -0.0028055 3 C 6.0 -0.0003900 0.0002166 -0.0057036 4 C 6.0 0.0008055 -0.0005568 0.0100702 5 C 6.0 -0.0008969 0.0005073 0.0057769 6 C 6.0 -0.0001342 -0.0000703 -0.0076936 7 C 6.0 0.0008407 -0.0001580 0.0009805 8 H 1.0 -0.0001700 0.0001508 0.0009255 9 H 1.0 0.0000039 -0.0001792 0.0029678 10 H 1.0 0.0004963 0.0002718 -0.0040585 11 H 1.0 -0.0000420 -0.0000181 -0.0029445 12 H 1.0 -0.0001147 -0.0000585 0.0007084 13 C 6.0 0.0000081 -0.0000404 -0.0002868 14 H 1.0 0.0001866 0.0001427 0.0000566 15 H 1.0 -0.0000071 -0.0000065 0.0002996 16 H 1.0 -0.0001233 -0.0000268 -0.0000023 17 H 1.0 -0.0002273 -0.0002358 0.0002777 18 H 1.0 0.0001946 0.0001649 0.0001561 MAXIMUM GRADIENT = 0.0100702 RMS GRADIENT = 0.0022620 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0047919595 PREDICTED ENERGY CHANGE WAS -0.0051121971 RATIO= 0.937 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =1180.055369 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03681440 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9119888194 -0.6745288185 0.0601090678 C 6.0 -0.4766599948 -0.2829928656 0.0164820642 C 6.0 0.4904696187 -1.3012728207 0.0301435461 C 6.0 1.8424389868 -0.9878461358 -0.1096423589 C 6.0 2.2574699252 0.3435858727 -0.0232180322 C 6.0 1.3049607917 1.3603017455 0.0030440977 C 6.0 -0.0543142811 1.0492561866 0.0826853788 H 1.0 -0.7923506304 1.8656823107 0.0598751889 H 1.0 1.6242609613 2.4122269076 0.0282226865 H 1.0 3.3266313789 0.5893759263 -0.0559609568 H 1.0 2.5941099722 -1.7965353242 -0.0056074641 H 1.0 0.1668123497 -2.3523181727 -0.0314135069 C 6.0 -2.8883965269 0.4634959432 -0.0871091211 H 1.0 -2.7016603330 1.0258594041 -1.0337007741 H 1.0 -3.9319651801 0.0649097069 -0.1120075605 H 1.0 -2.8092237051 1.1754508183 0.7697912322 H 1.0 -2.1002741927 -1.1916062000 1.0434055793 H 1.0 -2.1047946037 -1.4329679266 -0.7468257344 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4884128 * 2.4830450 * 3.7713010 4.2927715 2 C 1.4884128 * 0.0000000 1.4044288 * 2.4271270 * 2.8052885 * 3 C 2.4830450 * 1.4044288 * 0.0000000 1.3948468 * 2.4146838 * 4 C 3.7713010 2.4271270 * 1.3948468 * 0.0000000 1.3972942 * 5 C 4.2927715 2.8052885 * 2.4146838 * 1.3972942 * 0.0000000 6 C 3.8069091 2.4237926 * 2.7835426 * 2.4115098 * 1.3934398 * 7 C 2.5343439 * 1.3991591 * 2.4134077 * 2.7900625 * 2.4194074 * 8 H 2.7760155 * 2.1721760 * 3.4170333 3.8876056 3.4095583 9 H 4.6940537 3.4173405 3.8827267 3.4098541 2.1639953 * 10 H 5.3901827 3.9027299 3.4096598 2.1664114 * 1.0975386 * 11 H 4.6441515 3.4235839 2.1614499 * 1.1089683 * 2.1665076 * 12 H 2.6729698 * 2.1675926 * 1.1014716 * 2.1623201 * 3.4115707 13 C 1.5067002 * 2.5267469 * 3.8137768 4.9485055 5.1476599 14 H 2.1705578 * 2.7868629 * 4.0910882 5.0554656 5.1068136 15 H 2.1579384 * 3.4751518 4.6308305 5.8695864 6.1963417 16 H 2.1751101 * 2.8522598 * 4.1915647 5.2049230 5.1954064 17 H 1.1268063 * 2.1251525 * 2.7840043 * 4.1129095 4.7417755 18 H 1.1240764 * 2.1344563 * 2.7122723 * 4.0230323 4.7654069 6 C 7 C 8 H 9 H 10 H 1 C 3.8069091 2.5343439 * 2.7760155 * 4.6940537 5.3901827 2 C 2.4237926 * 1.3991591 * 2.1721760 * 3.4173405 3.9027299 3 C 2.7835426 * 2.4134077 * 3.4170333 3.8827267 3.4096598 4 C 2.4115098 * 2.7900625 * 3.8876056 3.4098541 2.1664114 * 5 C 1.3934398 * 2.4194074 * 3.4095583 2.1639953 * 1.0975386 * 6 C 0.0000000 1.3966821 * 2.1580905 * 1.0996059 * 2.1644769 * 7 C 1.3966821 * 0.0000000 1.1008041 * 2.1629309 * 3.4148948 8 H 2.1580905 * 1.1008041 * 0.0000000 2.4778467 * 4.3137442 9 H 1.0996059 * 2.1629309 * 2.4778467 * 0.0000000 2.4955836 * 10 H 2.1644769 * 3.4148948 4.3137442 2.4955836 * 0.0000000 11 H 3.4099268 3.8885056 4.9884107 4.3191933 2.4963364 * 12 H 3.8833125 3.4106632 4.3266448 4.9828308 4.3172472 13 C 4.2891297 2.8989597 * 2.5260917 * 4.9168009 6.2163806 14 H 4.1520723 2.8732049 * 2.3551379 * 4.6651143 6.1226460 15 H 5.3959866 4.0053739 3.6234659 6.0333417 7.2777352 16 H 4.1891031 2.8421058 * 2.2468149 * 4.6621160 6.2188478 17 H 4.3806634 3.1828289 3.4677095 5.2811335 5.8165117 18 H 4.4711399 3.3247548 3.6406550 5.4122157 5.8367420 11 H 12 H 13 C 14 H 15 H 1 C 4.6441515 2.6729698 * 1.5067002 * 2.1705578 * 2.1579384 * 2 C 3.4235839 2.1675926 * 2.5267469 * 2.7868629 * 3.4751518 3 C 2.1614499 * 1.1014716 * 3.8137768 4.0910882 4.6308305 4 C 1.1089683 * 2.1623201 * 4.9485055 5.0554656 5.8695864 5 C 2.1665076 * 3.4115707 5.1476599 5.1068136 6.1963417 6 C 3.4099268 3.8833125 4.2891297 4.1520723 5.3959866 7 C 3.8885056 3.4106632 2.8989597 * 2.8732049 * 4.0053739 8 H 4.9884107 4.3266448 2.5260917 * 2.3551379 * 3.6234659 9 H 4.3191933 4.9828308 4.9168009 4.6651143 6.0333417 10 H 2.4963364 * 4.3172472 6.2163806 6.1226460 7.2777352 11 H 0.0000000 2.4902478 * 5.9306207 6.0883554 6.7871905 12 H 2.4902478 * 0.0000000 4.1552632 4.5436548 4.7591452 13 C 5.9306207 4.1552632 0.0000000 1.1167627 * 1.1173748 * 14 H 6.0883554 4.5436548 1.1167627 * 0.0000000 1.8128962 * 15 H 6.7871905 4.7591452 1.1173748 * 1.8128962 * 0.0000000 16 H 6.2153004 4.6844289 1.1168824 * 1.8128792 * 1.8087065 * 17 H 4.8480522 2.7644475 * 2.1537324 * 3.0972875 2.5037779 * 18 H 4.7708794 2.5528842 * 2.1554195 * 2.5464442 * 2.4464635 * 16 H 17 H 18 H 1 C 2.1751101 * 1.1268063 * 1.1240764 * 2 C 2.8522598 * 2.1251525 * 2.1344563 * 3 C 4.1915647 2.7840043 * 2.7122723 * 4 C 5.2049230 4.1129095 4.0230323 5 C 5.1954064 4.7417755 4.7654069 6 C 4.1891031 4.3806634 4.4711399 7 C 2.8421058 * 3.1828289 3.3247548 8 H 2.2468149 * 3.4677095 3.6406550 9 H 4.6621160 5.2811335 5.4122157 10 H 6.2188478 5.8165117 5.8367420 11 H 6.2153004 4.8480522 4.7708794 12 H 4.6844289 2.7644475 * 2.5528842 * 13 C 1.1168824 * 2.1537324 * 2.1554195 * 14 H 1.8128792 * 3.0972875 2.5464442 * 15 H 1.8087065 * 2.5037779 * 2.4464635 * 16 H 0.0000000 2.4860477 * 3.0984183 17 H 2.4860477 * 0.0000000 1.8064341 * 18 H 3.0984183 1.8064341 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6802731117 -42.6802731117 0.062228505 0.000000000 2 1 0 -42.6932194349 -0.0129463232 0.026169496 0.000000000 3 2 0 -42.6957110025 -0.0024915676 0.012272946 0.000000000 4 3 0 -42.6962776830 -0.0005666805 0.005870052 0.000000000 5 0 0 -42.6964143134 -0.0001366303 0.005640978 0.000000000 6 1 0 -42.6964599586 -0.0000456453 0.000082048 0.000000000 7 2 0 -42.6964599890 -0.0000000304 0.000041402 0.000000000 8 3 0 -42.6964599971 -0.0000000081 0.000029505 0.000000000 9 4 0 -42.6964599999 -0.0000000028 0.000021172 0.000000000 10 5 0 -42.6964600010 -0.0000000011 0.000015182 0.000000000 11 6 0 -42.6964600015 -0.0000000005 0.000010884 0.000000000 12 7 0 -42.6964600017 -0.0000000002 0.000007803 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.6964600017 AFTER 12 ITERATIONS HEAT OF FORMATION IS 12.11392 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.11 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -42.6964600 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000362 -0.0000411 -0.0017579 2 C 6.0 -0.0005838 -0.0002024 -0.0142032 3 C 6.0 -0.0000430 -0.0006171 0.0248863 4 C 6.0 -0.0029128 0.0036653 -0.0324286 5 C 6.0 0.0018173 0.0004695 0.0141742 6 C 6.0 0.0005663 0.0005019 -0.0104546 7 C 6.0 -0.0003217 0.0001697 0.0168351 8 H 1.0 -0.0001697 0.0002336 -0.0037526 9 H 1.0 -0.0000490 -0.0002336 0.0006567 10 H 1.0 -0.0012311 -0.0002537 -0.0007029 11 H 1.0 0.0031260 -0.0033527 0.0092598 12 H 1.0 -0.0002718 -0.0004184 -0.0044054 13 C 6.0 -0.0000763 0.0000666 0.0006488 14 H 1.0 0.0002668 -0.0001129 0.0000405 15 H 1.0 -0.0000149 -0.0000130 0.0001599 16 H 1.0 -0.0002000 0.0000912 -0.0000330 17 H 1.0 0.0002290 0.0001028 0.0005278 18 H 1.0 -0.0001675 -0.0000555 0.0005490 MAXIMUM GRADIENT = 0.0324286 RMS GRADIENT = 0.0069930 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0037702736 PREDICTED ENERGY CHANGE WAS -0.0035838897 RATIO= -1.052 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH =1182.787200 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14619110 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9116141776 -0.6744641220 0.0591427201 C 6.0 -0.4754355460 -0.2831196095 0.0442389234 C 6.0 0.4892051807 -1.3011732124 -0.0046132047 C 6.0 1.8433830301 -0.9891328531 -0.0680423529 C 6.0 2.2578536403 0.3427409484 -0.0547720834 C 6.0 1.3053577230 1.3596871150 0.0283814449 C 6.0 -0.0558800362 1.0498496673 0.0575321700 H 1.0 -0.7923011468 1.8656582347 0.0627029115 H 1.0 1.6245791145 2.4132216200 0.0233512161 H 1.0 3.3276261760 0.5894722131 -0.0484294250 H 1.0 2.5926360287 -1.7949064180 -0.0179923281 H 1.0 0.1672118717 -2.3525767223 -0.0241701230 C 6.0 -2.8882620154 0.4634793699 -0.0866388462 H 1.0 -2.7034703702 1.0252789964 -1.0338342542 H 1.0 -3.9318892470 0.0648969107 -0.1132049998 H 1.0 -2.8081912408 1.1755080834 0.7701391298 H 1.0 -2.1002647020 -1.1917238676 1.0423348842 H 1.0 -2.1050185657 -1.4326197963 -0.7478524502 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4886174 * 2.4820884 * 3.7703046 4.2932674 2 C 1.4886174 * 0.0000000 1.4033358 * 2.4265163 * 2.8057752 * 3 C 2.4820884 * 1.4033358 * 0.0000000 1.3911111 * 2.4151785 * 4 C 3.7703046 2.4265163 * 1.3911111 * 0.0000000 1.3949372 * 5 C 4.2932674 2.8057752 * 2.4151785 * 1.3949372 * 0.0000000 6 C 3.8062614 2.4228681 * 2.7834100 * 2.4115812 * 1.3958304 * 7 C 2.5331818 * 1.3975016 * 2.4141849 * 2.7893402 * 2.4219782 * 8 H 2.7758055 * 2.1720937 * 3.4169594 3.8876416 3.4112346 9 H 4.6946509 3.4177118 3.8841453 3.4106076 2.1665710 * 10 H 5.3906165 3.9029838 3.4107321 2.1668771 * 1.0978751 * 11 H 4.6421558 3.4208822 2.1606418 * 1.1014337 * 2.1640167 * 12 H 2.6729236 * 2.1680240 * 1.0997779 * 2.1611233 * 3.4112251 13 C 1.5066548 * 2.5290849 * 3.8115629 4.9496356 5.1476305 14 H 2.1704289 * 2.7996942 * 4.0822608 5.0660127 5.1028577 15 H 2.1582099 * 3.4774957 4.6286084 5.8708422 6.1962512 16 H 2.1752617 * 2.8453954 * 4.1960713 5.1985923 5.1998837 17 H 1.1268600 * 2.1123037 * 2.7952520 * 4.1019920 4.7488337 18 H 1.1240314 * 2.1457633 * 2.7017919 * 4.0309673 4.7609789 6 C 7 C 8 H 9 H 10 H 1 C 3.8062614 2.5331818 * 2.7758055 * 4.6946509 5.3906165 2 C 2.4228681 * 1.3975016 * 2.1720937 * 3.4177118 3.9029838 3 C 2.7834100 * 2.4141849 * 3.4169594 3.8841453 3.4107321 4 C 2.4115812 * 2.7893402 * 3.8876416 3.4106076 2.1668771 * 5 C 1.3958304 * 2.4219782 * 3.4112346 2.1665710 * 1.0978751 * 6 C 0.0000000 1.3963586 * 2.1580912 * 1.1008463 * 2.1653408 * 7 C 1.3963586 * 0.0000000 1.0990389 * 2.1642307 * 3.4163269 8 H 2.1580912 * 1.0990389 * 0.0000000 2.4784440 * 4.3144875 9 H 1.1008463 * 2.1642307 * 2.4784440 * 0.0000000 2.4963140 * 10 H 2.1653408 * 3.4163269 4.3144875 2.4963140 * 0.0000000 11 H 3.4074472 3.8875414 4.9863860 4.3182387 2.4952752 * 12 H 3.8831740 3.4107112 4.3268601 4.9838751 4.3179230 13 C 4.2898560 2.8960323 * 2.5261553 * 4.9172480 6.2172824 14 H 4.1606290 2.8638120 * 2.3582194 * 4.6664803 6.1265876 15 H 5.3967846 4.0028403 3.6236306 6.0338725 7.2787320 16 H 4.1839469 2.8458418 * 2.2451250 * 4.6625186 6.2178572 17 H 4.3744787 3.1896704 3.4667034 5.2828421 5.8158770 18 H 4.4755093 3.3181723 3.6412724 5.4124994 5.8388079 11 H 12 H 13 C 14 H 15 H 1 C 4.6421558 2.6729236 * 1.5066548 * 2.1704289 * 2.1582099 * 2 C 3.4208822 2.1680240 * 2.5290849 * 2.7996942 * 3.4774957 3 C 2.1606418 * 1.0997779 * 3.8115629 4.0822608 4.6286084 4 C 1.1014337 * 2.1611233 * 4.9496356 5.0660127 5.8708422 5 C 2.1640167 * 3.4112251 5.1476305 5.1028577 6.1962512 6 C 3.4074472 3.8831740 4.2898560 4.1606290 5.3967846 7 C 3.8875414 3.4107112 2.8960323 * 2.8638120 * 4.0028403 8 H 4.9863860 4.3268601 2.5261553 * 2.3582194 * 3.6236306 9 H 4.3182387 4.9838751 4.9172480 4.6664803 6.0338725 10 H 2.4952752 * 4.3179230 6.2172824 6.1265876 7.2787320 11 H 0.0000000 2.4887179 * 5.9283440 6.0855668 6.7850839 12 H 2.4887179 * 0.0000000 4.1557183 4.5464434 4.7596991 13 C 5.9283440 4.1557183 0.0000000 1.1166673 * 1.1174666 * 14 H 6.0855668 4.5464434 1.1166673 * 0.0000000 1.8107747 * 15 H 6.7850839 4.7596991 1.1174666 * 1.8107747 * 0.0000000 16 H 6.2139721 4.6830901 1.1168996 * 1.8132444 * 1.8100970 * 17 H 4.8488597 2.7616050 * 2.1529559 * 3.0966816 2.5038404 * 18 H 4.7677989 2.5559867 * 2.1554271 * 2.5458194 * 2.4459743 * 16 H 17 H 18 H 1 C 2.1752617 * 1.1268600 * 1.1240314 * 2 C 2.8453954 * 2.1123037 * 2.1457633 * 3 C 4.1960713 2.7952520 * 2.7017919 * 4 C 5.1985923 4.1019920 4.0309673 5 C 5.1998837 4.7488337 4.7609789 6 C 4.1839469 4.3744787 4.4755093 7 C 2.8458418 * 3.1896704 3.3181723 8 H 2.2451250 * 3.4667034 3.6412724 9 H 4.6625186 5.2828421 5.4124994 10 H 6.2178572 5.8158770 5.8388079 11 H 6.2139721 4.8488597 4.7677989 12 H 4.6830901 2.7616050 * 2.5559867 * 13 C 1.1168996 * 2.1529559 * 2.1554271 * 14 H 1.8132444 * 3.0966816 2.5458194 * 15 H 1.8100970 * 2.5038404 * 2.4459743 * 16 H 0.0000000 2.4857670 * 3.0985612 17 H 2.4857670 * 0.0000000 1.8063289 * 18 H 3.0985612 1.8063289 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6928927826 -42.6928927826 0.027881818 0.000000000 2 1 0 -42.6988377601 -0.0059449775 0.011102169 0.000000000 3 2 0 -42.6999570232 -0.0011192631 0.005092095 0.000000000 4 3 0 -42.7002171689 -0.0002601457 0.002735345 0.000000000 5 0 0 -42.7002817452 -0.0000645762 0.002936732 0.000000000 6 1 0 -42.7003041079 -0.0000223627 0.000048052 0.000000000 7 2 0 -42.7003041201 -0.0000000123 0.000022384 0.000000000 8 3 0 -42.7003041226 -0.0000000025 0.000010553 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7003041226 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.70163 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 4 ENERGY= -42.7003041 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000872 0.0000341 -0.0056021 2 C 6.0 0.0011225 0.0004222 0.0045898 3 C 6.0 0.0009260 -0.0004477 0.0039513 4 C 6.0 -0.0020351 0.0011756 -0.0094366 5 C 6.0 0.0029301 -0.0026082 -0.0055738 6 C 6.0 -0.0007460 0.0010464 0.0059611 7 C 6.0 -0.0025545 0.0001450 0.0011794 8 H 1.0 0.0005129 -0.0004128 -0.0017061 9 H 1.0 0.0001239 0.0007340 -0.0014616 10 H 1.0 -0.0008921 -0.0001135 0.0022405 11 H 1.0 0.0005105 -0.0003428 0.0048984 12 H 1.0 0.0001586 0.0002486 -0.0010571 13 C 6.0 -0.0002018 0.0000754 0.0010732 14 H 1.0 0.0000561 -0.0002718 0.0000704 15 H 1.0 -0.0000660 0.0000319 -0.0001064 16 H 1.0 -0.0000974 0.0001662 0.0000227 17 H 1.0 0.0014028 0.0007170 0.0003585 18 H 1.0 -0.0012378 -0.0005996 0.0005985 MAXIMUM GRADIENT = 0.0094366 RMS GRADIENT = 0.0023584 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0038441209 PREDICTED ENERGY CHANGE WAS -0.0053564489 RATIO= 0.718 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 351.968443 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08401280 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9126771013 -0.6744910416 0.0742798858 C 6.0 -0.4777065075 -0.2832057695 0.0185478392 C 6.0 0.4895913823 -1.2992601179 -0.0192115370 C 6.0 1.8468805380 -0.9906952680 -0.0231416716 C 6.0 2.2548614070 0.3446033787 -0.0240930361 C 6.0 1.3051108709 1.3605656857 0.0018106413 C 6.0 -0.0532395938 1.0488493358 0.0435792526 H 1.0 -0.7918834992 1.8643849179 0.0769027269 H 1.0 1.6241933942 2.4118561529 0.0292183665 H 1.0 3.3268500369 0.5887834407 -0.0599502923 H 1.0 2.5917422357 -1.7945385516 -0.0438590366 H 1.0 0.1669790724 -2.3513185045 -0.0197851613 C 6.0 -2.8875925928 0.4629143570 -0.0901426395 H 1.0 -2.7002371982 1.0269928498 -1.0347827419 H 1.0 -3.9314674015 0.0648132364 -0.1119209875 H 1.0 -2.8096257149 1.1745028401 0.7682531940 H 1.0 -2.1071549315 -1.1980092033 1.0477806999 H 1.0 -2.0990986791 -1.4266711808 -0.7452121699 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4884055 * 2.4839426 * 3.7740893 4.2914575 2 C 1.4884055 * 0.0000000 1.4033736 * 2.4302231 * 2.8040845 * 3 C 2.4839426 * 1.4033736 * 0.0000000 1.3919273 * 2.4121545 * 4 C 3.7740893 2.4302231 * 1.3919273 * 0.0000000 1.3962349 * 5 C 4.2914575 2.8040845 * 2.4121545 * 1.3962349 * 0.0000000 6 C 3.8080004 2.4250160 * 2.7821192 * 2.4129992 * 1.3909984 * 7 C 2.5354196 * 1.3982738 * 2.4108559 * 2.7883060 * 2.4140986 * 8 H 2.7752615 * 2.1712343 * 3.4146838 3.8890317 3.4062576 9 H 4.6943607 3.4178145 3.8809858 3.4102327 2.1619709 * 10 H 5.3913379 3.9039951 3.4082847 2.1648135 * 1.1000315 * 11 H 4.6430870 3.4219201 2.1598487 * 1.0960895 * 2.1655964 * 12 H 2.6731196 * 2.1666055 * 1.1004117 * 2.1617992 * 3.4098777 13 C 1.5070455 * 2.5250861 * 3.8099425 4.9530502 5.1442388 14 H 2.1783751 * 2.7867128 * 4.0764990 5.0764912 5.1029551 15 H 2.1579518 * 3.4737017 4.6276400 5.8746306 6.1932754 16 H 2.1690768 * 2.8504069 * 4.1981469 5.1959060 5.1928389 17 H 1.1223176 * 2.1333747 * 2.8092375 * 4.1017375 4.7492898 18 H 1.1278720 * 2.1259716 * 2.6915844 * 4.0351224 4.7554595 6 C 7 C 8 H 9 H 10 H 1 C 3.8080004 2.5354196 * 2.7752615 * 4.6943607 5.3913379 2 C 2.4250160 * 1.3982738 * 2.1712343 * 3.4178145 3.9039951 3 C 2.7821192 * 2.4108559 * 3.4146838 3.8809858 3.4082847 4 C 2.4129992 * 2.7883060 * 3.8890317 3.4102327 2.1648135 * 5 C 1.3909984 * 2.4140986 * 3.4062576 2.1619709 * 1.1000315 * 6 C 0.0000000 1.3942839 * 2.1579754 * 1.0989888 * 2.1649230 * 7 C 1.3942839 * 0.0000000 1.1008195 * 2.1614290 * 3.4128265 8 H 2.1579754 * 1.1008195 * 0.0000000 2.4777865 * 4.3139140 9 H 1.0989888 * 2.1614290 * 2.4777865 * 0.0000000 2.4961139 * 10 H 2.1649230 * 3.4128265 4.3139140 2.4961139 * 0.0000000 11 H 3.4076662 3.8843827 4.9851005 4.3168562 2.4941664 * 12 H 3.8825114 3.4078810 4.3244562 4.9813359 4.3163176 13 C 4.2887056 2.8973709 * 2.5266619 * 4.9161808 6.2157905 14 H 4.1507361 2.8583104 * 2.3619661 * 4.6637586 6.1211197 15 H 5.3957077 4.0041426 3.6236859 6.0327355 7.2773909 16 H 4.1896433 2.8528241 * 2.2416928 * 4.6621849 6.2197526 17 H 4.3913457 3.2055206 3.4714263 5.2907048 5.8265003 18 H 4.4626646 3.3069522 3.6353452 5.4034192 5.8285985 11 H 12 H 13 C 14 H 15 H 1 C 4.6430870 2.6731196 * 1.5070455 * 2.1783751 * 2.1579518 * 2 C 3.4219201 2.1666055 * 2.5250861 * 2.7867128 * 3.4737017 3 C 2.1598487 * 1.1004117 * 3.8099425 4.0764990 4.6276400 4 C 1.0960895 * 2.1617992 * 4.9530502 5.0764912 5.8746306 5 C 2.1655964 * 3.4098777 5.1442388 5.1029551 6.1932754 6 C 3.4076662 3.8825114 4.2887056 4.1507361 5.3957077 7 C 3.8843827 3.4078810 2.8973709 * 2.8583104 * 4.0041426 8 H 4.9851005 4.3244562 2.5266619 * 2.3619661 * 3.6236859 9 H 4.3168562 4.9813359 4.9161808 4.6637586 6.0327355 10 H 2.4941664 * 4.3163176 6.2157905 6.1211197 7.2773909 11 H 0.0000000 2.4879831 * 5.9263265 6.0784879 6.7833683 12 H 2.4879831 * 0.0000000 4.1539457 4.5457823 4.7585129 13 C 5.9263265 4.1539457 0.0000000 1.1160786 * 1.1174227 * 14 H 6.0784879 4.5457823 1.1160786 * 0.0000000 1.8147703 * 15 H 6.7833683 4.7585129 1.1174227 * 1.8147703 * 0.0000000 16 H 6.2168729 4.6810893 1.1177121 * 1.8123641 * 1.8068332 * 17 H 4.8607776 2.7643272 * 2.1593100 * 3.1047466 2.5035464 * 18 H 4.7572273 2.5527094 * 2.1497377 * 2.5427713 * 2.4460496 * 16 H 17 H 18 H 1 C 2.1690768 * 1.1223176 * 1.1278720 * 2 C 2.8504069 * 2.1333747 * 2.1259716 * 3 C 4.1981469 2.8092375 * 2.6915844 * 4 C 5.1959060 4.1017375 4.0351224 5 C 5.1928389 4.7492898 4.7554595 6 C 4.1896433 4.3913457 4.4626646 7 C 2.8528241 * 3.2055206 3.3069522 8 H 2.2416928 * 3.4714263 3.6353452 9 H 4.6621849 5.2907048 5.4034192 10 H 6.2197526 5.8265003 5.8285985 11 H 6.2168729 4.8607776 4.7572273 12 H 4.6810893 2.7643272 * 2.5527094 * 13 C 1.1177121 * 2.1593100 * 2.1497377 * 14 H 1.8123641 * 3.1047466 2.5427713 * 15 H 1.8068332 * 2.5035464 * 2.4460496 * 16 H 0.0000000 2.4900631 * 3.0921728 17 H 2.4900631 * 0.0000000 1.8075327 * 18 H 3.0921728 1.8075327 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6980203830 -42.6980203830 0.022071355 0.000000000 2 1 0 -42.7004400506 -0.0024196676 0.010189079 0.000000000 3 2 0 -42.7008937223 -0.0004536717 0.004809531 0.000000000 4 3 0 -42.7009925155 -0.0000987933 0.002305658 0.000000000 5 0 0 -42.7010152909 -0.0000227753 0.002200077 0.000000000 6 1 0 -42.7010224980 -0.0000072071 0.000037355 0.000000000 7 2 0 -42.7010225042 -0.0000000062 0.000026624 0.000000000 8 3 0 -42.7010225062 -0.0000000021 0.000019015 0.000000000 9 4 0 -42.7010225071 -0.0000000009 0.000013597 0.000000000 10 5 0 -42.7010225075 -0.0000000004 0.000009729 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7010225075 AFTER 10 ITERATIONS HEAT OF FORMATION IS 9.25082 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 5 ENERGY= -42.7010225 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002797 0.0000888 0.0061784 2 C 6.0 -0.0012516 -0.0006082 -0.0031735 3 C 6.0 0.0005567 0.0013379 -0.0025568 4 C 6.0 0.0026730 -0.0027361 0.0026768 5 C 6.0 -0.0034246 0.0019090 0.0015507 6 C 6.0 0.0005379 -0.0004964 -0.0039469 7 C 6.0 0.0027471 -0.0004147 0.0030309 8 H 1.0 -0.0002635 0.0001839 -0.0003810 9 H 1.0 -0.0001626 -0.0006939 0.0012950 10 H 1.0 0.0002392 -0.0001776 -0.0008419 11 H 1.0 -0.0016968 0.0016069 -0.0002918 12 H 1.0 -0.0000077 0.0000013 0.0007111 13 C 6.0 0.0002716 -0.0002220 -0.0029644 14 H 1.0 -0.0001843 0.0005942 0.0002633 15 H 1.0 -0.0000501 0.0000119 0.0006384 16 H 1.0 0.0001208 -0.0003518 0.0003310 17 H 1.0 -0.0000040 0.0000448 -0.0012924 18 H 1.0 0.0001788 -0.0000781 -0.0012268 MAXIMUM GRADIENT = 0.0061784 RMS GRADIENT = 0.0016888 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007183848 PREDICTED ENERGY CHANGE WAS -0.0021520750 RATIO= 0.334 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 191.714781 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02051070 TRIM/QA STEP HAS LENGTH = 0.150000 RADIUS OF STEP TAKEN= 0.15000 CURRENT TRUST RADIUS= 0.15000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9114684337 -0.6742015816 0.0620719896 C 6.0 -0.4755241243 -0.2826434426 0.0360358210 C 6.0 0.4887918094 -1.3022000694 0.0130229596 C 6.0 1.8439619304 -0.9890113827 -0.0268097322 C 6.0 2.2604503433 0.3424406314 0.0082967342 C 6.0 1.3053887566 1.3590537239 0.0151168850 C 6.0 -0.0566371610 1.0508625684 -0.0034372377 H 1.0 -0.7922463483 1.8652227437 0.0911763006 H 1.0 1.6245073863 2.4124526065 0.0179995832 H 1.0 3.3292495349 0.5906121732 -0.0636538228 H 1.0 2.5912390891 -1.7936504991 -0.0692074629 H 1.0 0.1663865666 -2.3532372833 -0.0274541850 C 6.0 -2.8885543584 0.4636397570 -0.0832112332 H 1.0 -2.7035625853 1.0225358074 -1.0331780294 H 1.0 -3.9316074209 0.0643357408 -0.1169966967 H 1.0 -2.8085453849 1.1782613295 0.7702577627 H 1.0 -2.1055076118 -1.1920673945 1.0440830635 H 1.0 -2.1007962707 -1.4323288706 -0.7458393669 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4886006 * 2.4815393 * 3.7696502 4.2943404 2 C 1.4886006 * 0.0000000 1.4035421 * 2.4254733 * 2.8066093 * 3 C 2.4815393 * 1.4035421 * 0.0000000 1.3914596 * 2.4173621 * 4 C 3.7696502 2.4254733 * 1.3914596 * 0.0000000 1.3955141 * 5 C 4.2943404 2.8066093 * 2.4173621 * 1.3955141 * 0.0000000 6 C 3.8058510 2.4222423 * 2.7837217 * 2.4094042 * 1.3948804 * 7 C 2.5338778 * 1.3983071 * 2.4155056 * 2.7881730 * 2.4229927 * 8 H 2.7752804 * 2.1717925 * 3.4175626 3.8871799 3.4124319 9 H 4.6938791 3.4167236 3.8843943 3.4088305 2.1655178 * 10 H 5.3926511 3.9049732 3.4142082 2.1685588 * 1.0995898 * 11 H 4.6416350 3.4204174 2.1606874 * 1.0989380 * 2.1629409 * 12 H 2.6729492 * 2.1687414 * 1.1001194 * 2.1622608 * 3.4136580 13 C 1.5068135 * 2.5286110 * 3.8123377 4.9507663 5.1512438 14 H 2.1693095 * 2.7947928 * 4.0853470 5.0733695 5.1174821 15 H 2.1583476 * 3.4768269 4.6286342 5.8715309 6.1995661 16 H 2.1766702 * 2.8489143 * 4.1950597 5.1940554 5.1936402 17 H 1.1270235 * 2.1213339 * 2.7938510 * 4.0971152 4.7422734 18 H 1.1239763 * 2.1388349 * 2.7016239 * 4.0341853 4.7685428 6 C 7 C 8 H 9 H 10 H 1 C 3.8058510 2.5338778 * 2.7752804 * 4.6938791 5.3926511 2 C 2.4222423 * 1.3983071 * 2.1717925 * 3.4167236 3.9049732 3 C 2.7837217 * 2.4155056 * 3.4175626 3.8843943 3.4142082 4 C 2.4094042 * 2.7881730 * 3.8871799 3.4088305 2.1685588 * 5 C 1.3948804 * 2.4229927 * 3.4124319 2.1655178 * 1.0995898 * 6 C 0.0000000 1.3965818 * 2.1591816 * 1.1006790 * 2.1662686 * 7 C 1.3965818 * 0.0000000 1.1014786 * 2.1634773 * 3.4175554 8 H 2.1591816 * 1.1014786 * 0.0000000 2.4790147 * 4.3168661 9 H 1.1006790 * 2.1634773 * 2.4790147 * 0.0000000 2.4963805 * 10 H 2.1662686 * 3.4175554 4.3168661 2.4963805 * 0.0000000 11 H 3.4058869 3.8867504 4.9860856 4.3166513 2.4958763 * 12 H 3.8833288 3.4114824 4.3276385 4.9839726 4.3210256 13 C 4.2895913 2.8932593 * 2.5277170 * 4.9168935 6.2191309 14 H 4.1573859 2.8403138 * 2.3722191 * 4.6657296 6.1254679 15 H 5.3962837 4.0001907 3.6252059 6.0334309 7.2801000 16 H 4.1865711 2.8614390 * 2.2357391 * 4.6627328 6.2219986 17 H 4.3819179 3.2133944 3.4611717 5.2875726 5.8259431 18 H 4.4691126 3.3009070 3.6450987 5.4077428 5.8346435 11 H 12 H 13 C 14 H 15 H 1 C 4.6416350 2.6729492 * 1.5068135 * 2.1693095 * 2.1583476 * 2 C 3.4204174 2.1687414 * 2.5286110 * 2.7947928 * 3.4768269 3 C 2.1606874 * 1.1001194 * 3.8123377 4.0853470 4.6286342 4 C 1.0989380 * 2.1622608 * 4.9507663 5.0733695 5.8715309 5 C 2.1629409 * 3.4136580 5.1512438 5.1174821 6.1995661 6 C 3.4058869 3.8833288 4.2895913 4.1573859 5.3962837 7 C 3.8867504 3.4114824 2.8932593 * 2.8403138 * 4.0001907 8 H 4.9860856 4.3276385 2.5277170 * 2.3722191 * 3.6252059 9 H 4.3166513 4.9839726 4.9168935 4.6657296 6.0334309 10 H 2.4958763 * 4.3210256 6.2191309 6.1254679 7.2801000 11 H 0.0000000 2.4889336 * 5.9265244 6.0741312 6.7824718 12 H 2.4889336 * 0.0000000 4.1557874 4.5435595 4.7588057 13 C 5.9265244 4.1557874 0.0000000 1.1175973 * 1.1173830 * 14 H 6.0741312 4.5435595 1.1175973 * 0.0000000 1.8071053 * 15 H 6.7824718 4.7588057 1.1173830 * 1.8071053 * 0.0000000 16 H 6.2205011 4.6859414 1.1160174 * 1.8131885 * 1.8136480 * 17 H 4.8642315 2.7673111 * 2.1506559 * 3.0946972 2.5022581 * 18 H 4.7543222 2.5503466 * 2.1573910 * 2.5440620 * 2.4468996 * 16 H 17 H 18 H 1 C 2.1766702 * 1.1270235 * 1.1239763 * 2 C 2.8489143 * 2.1213339 * 2.1388349 * 3 C 4.1950597 2.7938510 * 2.7016239 * 4 C 5.1940554 4.0971152 4.0341853 5 C 5.1936402 4.7422734 4.7685428 6 C 4.1865711 4.3819179 4.4691126 7 C 2.8614390 * 3.2133944 3.3009070 8 H 2.2357391 * 3.4611717 3.6450987 9 H 4.6627328 5.2875726 5.4077428 10 H 6.2219986 5.8259431 5.8346435 11 H 6.2205011 4.8642315 4.7543222 12 H 4.6859414 2.7673111 * 2.5503466 * 13 C 1.1160174 * 2.1506559 * 2.1573910 * 14 H 1.8131885 * 3.0946972 2.5440620 * 15 H 1.8136480 * 2.5022581 * 2.4468996 * 16 H 0.0000000 2.4875089 * 3.1007484 17 H 2.4875089 * 0.0000000 1.8059817 * 18 H 3.1007484 1.8059817 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6960657926 -42.6960657926 0.024517968 0.000000000 2 1 0 -42.6992122065 -0.0031464138 0.011184487 0.000000000 3 2 0 -42.6998198636 -0.0006076571 0.005442657 0.000000000 4 3 0 -42.6999598517 -0.0001399881 0.002707568 0.000000000 5 0 0 -42.6999940518 -0.0000342001 0.002772775 0.000000000 6 1 0 -42.7000056336 -0.0000115818 0.000030325 0.000000000 7 2 0 -42.7000056407 -0.0000000071 0.000017780 0.000000000 8 3 0 -42.7000056425 -0.0000000018 0.000010958 0.000000000 9 4 0 -42.7000056431 -0.0000000006 0.000006873 0.000000000 10 5 0 -42.7000056433 -0.0000000002 0.000004750 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7000056433 AFTER 10 ITERATIONS HEAT OF FORMATION IS 9.88894 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 6 ENERGY= -42.7000056 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003312 -0.0001421 -0.0047311 2 C 6.0 0.0012406 0.0002596 0.0062863 3 C 6.0 0.0002793 -0.0011774 0.0046708 4 C 6.0 -0.0012477 0.0004512 -0.0044777 5 C 6.0 0.0026522 -0.0017242 0.0089376 6 C 6.0 -0.0003629 -0.0000404 0.0022350 7 C 6.0 -0.0019339 0.0003872 -0.0148853 8 H 1.0 -0.0003009 0.0003402 0.0052063 9 H 1.0 0.0001147 0.0005136 -0.0002491 10 H 1.0 0.0000337 0.0002585 -0.0035338 11 H 1.0 -0.0004241 0.0006949 -0.0001105 12 H 1.0 0.0000322 0.0000116 -0.0020591 13 C 6.0 -0.0003328 0.0002614 0.0030284 14 H 1.0 -0.0001027 -0.0003781 -0.0003467 15 H 1.0 0.0000245 -0.0000045 -0.0008026 16 H 1.0 0.0000967 0.0002281 -0.0003718 17 H 1.0 0.0003205 0.0004531 0.0005235 18 H 1.0 -0.0004206 -0.0003927 0.0006797 MAXIMUM GRADIENT = 0.0148853 RMS GRADIENT = 0.0030005 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0010168641 PREDICTED ENERGY CHANGE WAS -0.0006593875 RATIO= -1.542 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 476.847324 TRIM/QA LAMBDA FOR NON-TS MODES = -0.13056867 TRIM/QA STEP HAS LENGTH = 0.075000 RADIUS OF STEP TAKEN= 0.07500 CURRENT TRUST RADIUS= 0.07500 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9117241288 -0.6742080899 0.0629436521 C 6.0 -0.4761291254 -0.2825230658 0.0271173077 C 6.0 0.4885351592 -1.3018785001 0.0086620423 C 6.0 1.8441203757 -0.9887419731 -0.0230061516 C 6.0 2.2594912040 0.3432805227 -0.0136587160 C 6.0 1.3054184140 1.3594060090 0.0170636152 C 6.0 -0.0558900865 1.0503978548 0.0240398473 H 1.0 -0.7920574531 1.8651804345 0.0805898396 H 1.0 1.6244754216 2.4124912474 0.0161760845 H 1.0 3.3291276131 0.5904107572 -0.0543574260 H 1.0 2.5921118175 -1.7947468471 -0.0680315365 H 1.0 0.1663824342 -2.3531680259 -0.0244149054 C 6.0 -2.8885108155 0.4636386862 -0.0838863969 H 1.0 -2.7028408802 1.0226581192 -1.0333510756 H 1.0 -3.9315985595 0.0643438668 -0.1163276856 H 1.0 -2.8089556188 1.1781215059 0.7700584615 H 1.0 -2.1059082752 -1.1927747901 1.0443978535 H 1.0 -2.1005217792 -1.4318111537 -0.7457414777 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4885005 * 2.4815643 * 3.7699717 4.2942040 2 C 1.4885005 * 0.0000000 1.4035681 * 2.4258638 * 2.8065836 * 3 C 2.4815643 * 1.4035681 * 0.0000000 1.3916424 * 2.4172984 * 4 C 3.7699717 2.4258638 * 1.3916424 * 0.0000000 1.3953151 * 5 C 4.2942040 2.8065836 * 2.4172984 * 1.3953151 * 0.0000000 6 C 3.8062708 2.4227967 * 2.7838470 * 2.4094822 * 1.3941699 * 7 C 2.5337520 * 1.3976010 * 2.4145060 * 2.7875337 * 2.4212448 * 8 H 2.7753304 * 2.1714742 * 3.4169216 3.8865201 3.4113064 9 H 4.6941035 3.4169813 3.8841935 3.4085432 2.1646635 * 10 H 5.3925455 3.9049495 3.4137510 2.1679374 * 1.0985681 * 11 H 4.6429839 3.4219843 2.1619056 * 1.1005282 * 2.1644292 * 12 H 2.6730254 * 2.1686510 * 1.1000391 * 2.1625136 * 3.4135106 13 C 1.5067736 * 2.5275808 * 3.8118310 4.9508498 5.1498877 14 H 2.1695812 * 2.7904008 * 4.0833984 5.0735967 5.1113664 15 H 2.1581219 * 3.4757966 4.6281495 5.8716802 6.1982206 16 H 2.1762722 * 2.8508812 * 4.1956608 5.1937814 5.1961837 17 H 1.1268856 * 2.1259346 * 2.7956733 * 4.0967923 4.7471741 18 H 1.1240901 * 2.1346722 * 2.6998561 * 4.0347067 4.7640958 6 C 7 C 8 H 9 H 10 H 1 C 3.8062708 2.5337520 * 2.7753304 * 4.6941035 5.3925455 2 C 2.4227967 * 1.3976010 * 2.1714742 * 3.4169813 3.9049495 3 C 2.7838470 * 2.4145060 * 3.4169216 3.8841935 3.4137510 4 C 2.4094822 * 2.7875337 * 3.8865201 3.4085432 2.1679374 * 5 C 1.3941699 * 2.4212448 * 3.4113064 2.1646635 * 1.0985681 * 6 C 0.0000000 1.3959569 * 2.1585292 * 1.1003575 * 2.1660687 * 7 C 1.3959569 * 0.0000000 1.0995503 * 2.1630970 * 3.4170278 8 H 2.1585292 * 1.0995503 * 0.0000000 2.4785741 * 4.3159489 9 H 1.1003575 * 2.1630970 * 2.4785741 * 0.0000000 2.4961553 * 10 H 2.1660687 * 3.4170278 4.3159489 2.4961553 * 0.0000000 11 H 3.4075653 3.8878322 4.9869588 4.3179004 2.4964687 * 12 H 3.8835975 3.4111602 4.3271349 4.9838932 4.3207071 13 C 4.2897124 2.8947668 * 2.5271503 * 4.9168164 6.2190008 14 H 4.1572723 2.8504725 * 2.3668125 * 4.6646339 6.1261660 15 H 5.3964179 4.0016399 3.6247079 6.0333499 7.2800227 16 H 4.1866381 2.8552105 * 2.2394855 * 4.6634020 6.2210233 17 H 4.3824870 3.2055465 3.4649993 5.2887565 5.8246570 18 H 4.4691379 3.3067270 3.6421224 5.4069200 5.8351080 11 H 12 H 13 C 14 H 15 H 1 C 4.6429839 2.6730254 * 1.5067736 * 2.1695812 * 2.1581219 * 2 C 3.4219843 2.1686510 * 2.5275808 * 2.7904008 * 3.4757966 3 C 2.1619056 * 1.1000391 * 3.8118310 4.0833984 4.6281495 4 C 1.1005282 * 2.1625136 * 4.9508498 5.0735967 5.8716802 5 C 2.1644292 * 3.4135106 5.1498877 5.1113664 6.1982206 6 C 3.4075653 3.8835975 4.2897124 4.1572723 5.3964179 7 C 3.8878322 3.4111602 2.8947668 * 2.8504725 * 4.0016399 8 H 4.9869588 4.3271349 2.5271503 * 2.3668125 * 3.6247079 9 H 4.3179004 4.9838932 4.9168164 4.6646339 6.0333499 10 H 2.4964687 * 4.3207071 6.2190008 6.1261660 7.2800227 11 H 0.0000000 2.4895581 * 5.9277130 6.0750421 6.7836088 12 H 2.4895581 * 0.0000000 4.1557562 4.5438526 4.7588087 13 C 5.9277130 4.1557562 0.0000000 1.1173447 * 1.1173723 * 14 H 6.0750421 4.5438526 1.1173447 * 0.0000000 1.8080773 * 15 H 6.7836088 4.7588087 1.1173723 * 1.8080773 * 0.0000000 16 H 6.2218864 4.6854915 1.1162601 * 1.8132058 * 1.8128729 * 17 H 4.8653121 2.7662571 * 2.1515570 * 3.0954018 2.5021543 * 18 H 4.7551891 2.5510910 * 2.1567821 * 2.5436051 * 2.4469335 * 16 H 17 H 18 H 1 C 2.1762722 * 1.1268856 * 1.1240901 * 2 C 2.8508812 * 2.1259346 * 2.1346722 * 3 C 4.1956608 2.7956733 * 2.6998561 * 4 C 5.1937814 4.0967923 4.0347067 5 C 5.1961837 4.7471741 4.7640958 6 C 4.1866381 4.3824870 4.4691379 7 C 2.8552105 * 3.2055465 3.3067270 8 H 2.2394855 * 3.4649993 3.6421224 9 H 4.6634020 5.2887565 5.4069200 10 H 6.2210233 5.8246570 5.8351080 11 H 6.2218864 4.8653121 4.7551891 12 H 4.6854915 2.7662571 * 2.5510910 * 13 C 1.1162601 * 2.1515570 * 2.1567821 * 14 H 1.8132058 * 3.0954018 2.5436051 * 15 H 1.8128729 * 2.5021543 * 2.4469335 * 16 H 0.0000000 2.4881091 * 3.1002059 17 H 2.4881091 * 0.0000000 1.8060361 * 18 H 3.1002059 1.8060361 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6998751780 -42.6998751780 0.013318706 0.000000000 2 1 0 -42.7007735426 -0.0008983646 0.005547323 0.000000000 3 2 0 -42.7009453026 -0.0001717600 0.002661668 0.000000000 4 3 0 -42.7009843965 -0.0000390939 0.001305049 0.000000000 5 0 0 -42.7009938123 -0.0000094158 0.001301437 0.000000000 6 1 0 -42.7009969296 -0.0000031173 0.000017832 0.000000000 7 2 0 -42.7009969310 -0.0000000014 0.000008700 0.000000000 8 3 0 -42.7009969313 -0.0000000003 0.000004286 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7009969313 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.26687 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 7 ENERGY= -42.7009969 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003268 -0.0000884 -0.0027771 2 C 6.0 0.0008863 0.0007298 0.0001058 3 C 6.0 0.0000179 -0.0010875 0.0040081 4 C 6.0 -0.0013867 0.0012516 -0.0001151 5 C 6.0 0.0021890 -0.0009597 0.0015194 6 C 6.0 -0.0003249 -0.0002118 0.0022206 7 C 6.0 -0.0017245 0.0003711 -0.0055469 8 H 1.0 0.0003096 -0.0003327 0.0021174 9 H 1.0 0.0000821 0.0002772 -0.0004975 10 H 1.0 -0.0004175 0.0000591 -0.0010306 11 H 1.0 0.0002749 -0.0001309 -0.0007816 12 H 1.0 0.0000276 0.0000290 -0.0015998 13 C 6.0 -0.0001870 0.0002327 0.0023791 14 H 1.0 -0.0000472 -0.0003531 -0.0002349 15 H 1.0 0.0000391 -0.0000285 -0.0006325 16 H 1.0 0.0000583 0.0002222 -0.0002615 17 H 1.0 -0.0000980 0.0001703 0.0005293 18 H 1.0 -0.0000256 -0.0001504 0.0005978 MAXIMUM GRADIENT = 0.0055469 RMS GRADIENT = 0.0013163 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009912880 PREDICTED ENERGY CHANGE WAS -0.0011266833 RATIO= 0.880 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 279.696645 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06210325 TRIM/QA STEP HAS LENGTH = 0.106066 RADIUS OF STEP TAKEN= 0.10607 CURRENT TRUST RADIUS= 0.10607 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9133265800 -0.6744601532 0.0749868676 C 6.0 -0.4780704342 -0.2833855232 0.0389604899 C 6.0 0.4891528242 -1.2981471282 -0.0262842359 C 6.0 1.8474079492 -0.9908081568 -0.0306466903 C 6.0 2.2544850974 0.3450559134 -0.0080302653 C 6.0 1.3053941703 1.3612006480 -0.0015344413 C 6.0 -0.0521407610 1.0486727033 0.0464832823 H 1.0 -0.7917788903 1.8644785290 0.0699349720 H 1.0 1.6243284376 2.4120199940 0.0211303105 H 1.0 3.3273625022 0.5888070478 -0.0521260060 H 1.0 2.5925117548 -1.7960301162 -0.0606658110 H 1.0 0.1669255080 -2.3511266928 -0.0118442404 C 6.0 -2.8875214998 0.4627947686 -0.0928303057 H 1.0 -2.7007490336 1.0270315698 -1.0355400224 H 1.0 -3.9316159488 0.0647621559 -0.1123823335 H 1.0 -2.8099803898 1.1738429579 0.7681308890 H 1.0 -2.1098939918 -1.1985720244 1.0469579335 H 1.0 -2.0969649973 -1.4260599352 -0.7464270605 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4880180 * 2.4841797 * 3.7754945 4.2914985 2 C 1.4880180 * 0.0000000 1.4033955 * 2.4316952 * 2.8042836 * 3 C 2.4841797 * 1.4033955 * 0.0000000 1.3925995 * 2.4118141 * 4 C 3.7754945 2.4316952 * 1.3925995 * 0.0000000 1.3966947 * 5 C 4.2914985 2.8042836 * 2.4118141 * 1.3966947 * 0.0000000 6 C 3.8091907 2.4263243 * 2.7819046 * 2.4138293 * 1.3904553 * 7 C 2.5365354 * 1.3985177 * 2.4095346 * 2.7881385 * 2.4121715 * 8 H 2.7756268 * 2.1708736 * 3.4135385 3.8894840 3.4050621 9 H 4.6951319 3.4184221 3.8802335 3.4105256 2.1610850 * 10 H 5.3922930 3.9051679 3.4083277 2.1646965 * 1.1011017 * 11 H 4.6453095 3.4243969 2.1617558 * 1.0974804 * 2.1682440 * 12 H 2.6732376 * 2.1665997 * 1.1012742 * 2.1621381 * 3.4098857 13 C 1.5068401 * 2.5257886 * 3.8088416 4.9534216 5.1440534 14 H 2.1790774 * 2.7950035 * 4.0743744 5.0761422 5.1063894 15 H 2.1575562 * 3.4743471 4.6268922 5.8752044 6.1933271 16 H 2.1681008 * 2.8448213 * 4.1983461 5.1975981 5.1901951 17 H 1.1216326 * 2.1251996 * 2.8136823 * 4.1066575 4.7480093 18 H 1.1284264 * 2.1315154 * 2.6875589 * 4.0323521 4.7557543 6 C 7 C 8 H 9 H 10 H 1 C 3.8091907 2.5365354 * 2.7756268 * 4.6951319 5.3922930 2 C 2.4263243 * 1.3985177 * 2.1708736 * 3.4184221 3.9051679 3 C 2.7819046 * 2.4095346 * 3.4135385 3.8802335 3.4083277 4 C 2.4138293 * 2.7881385 * 3.8894840 3.4105256 2.1646965 * 5 C 1.3904553 * 2.4121715 * 3.4050621 2.1610850 * 1.1011017 * 6 C 0.0000000 1.3938725 * 2.1578998 * 1.0983870 * 2.1650652 * 7 C 1.3938725 * 0.0000000 1.1014326 * 2.1609969 * 3.4120731 8 H 2.1578998 * 1.1014326 * 0.0000000 2.4778535 * 4.3138802 9 H 1.0983870 * 2.1609969 * 2.4778535 * 0.0000000 2.4959561 * 10 H 2.1650652 * 3.4120731 4.3138802 2.4959561 * 0.0000000 11 H 3.4100256 3.8856148 4.9869633 4.3187678 2.4955013 * 12 H 3.8829874 3.4073491 4.3240177 4.9812325 4.3166185 13 C 4.2890570 2.8986282 * 2.5265286 * 4.9162237 6.2162946 14 H 4.1509059 2.8611831 * 2.3595676 * 4.6627288 6.1235017 15 H 5.3962316 4.0054520 3.6236439 6.0329067 7.2781194 16 H 4.1909182 2.8534404 * 2.2444581 * 4.6641384 6.2194908 17 H 4.3949932 3.2070870 3.4748065 5.2946307 5.8280758 18 H 4.4609118 3.3067075 3.6328503 5.4007432 5.8279561 11 H 12 H 13 C 14 H 15 H 1 C 4.6453095 2.6732376 * 1.5068401 * 2.1790774 * 2.1575562 * 2 C 3.4243969 2.1665997 * 2.5257886 * 2.7950035 * 3.4743471 3 C 2.1617558 * 1.1012742 * 3.8088416 4.0743744 4.6268922 4 C 1.0974804 * 2.1621381 * 4.9534216 5.0761422 5.8752044 5 C 2.1682440 * 3.4098857 5.1440534 5.1063894 6.1933271 6 C 3.4100256 3.8829874 4.2890570 4.1509059 5.3962316 7 C 3.8856148 3.4073491 2.8986282 * 2.8611831 * 4.0054520 8 H 4.9869633 4.3240177 2.5265286 * 2.3595676 * 3.6236439 9 H 4.3187678 4.9812325 4.9162237 4.6627288 6.0329067 10 H 2.4955013 * 4.3166185 6.2162946 6.1235017 7.2781194 11 H 0.0000000 2.4887717 * 5.9274015 6.0777189 6.7845018 12 H 2.4887717 * 0.0000000 4.1538367 4.5479076 4.7586415 13 C 5.9274015 4.1538367 0.0000000 1.1144275 * 1.1175623 * 14 H 6.0777189 4.5479076 1.1144275 * 0.0000000 1.8147220 * 15 H 6.7845018 4.7586415 1.1175623 * 1.8147220 * 0.0000000 16 H 6.2204478 4.6792885 1.1193106 * 1.8129296 * 1.8064966 * 17 H 4.8678955 2.7628520 * 2.1596207 * 3.1047091 2.5017502 * 18 H 4.7537710 2.5535388 * 2.1494047 * 2.5427936 * 2.4475513 * 16 H 17 H 18 H 1 C 2.1681008 * 1.1216326 * 1.1284264 * 2 C 2.8448213 * 2.1251996 * 2.1315154 * 3 C 4.1983461 2.8136823 * 2.6875589 * 4 C 5.1975981 4.1066575 4.0323521 5 C 5.1901951 4.7480093 4.7557543 6 C 4.1909182 4.3949932 4.4609118 7 C 2.8534404 * 3.2070870 3.3067075 8 H 2.2444581 * 3.4748065 3.6328503 9 H 4.6641384 5.2946307 5.4007432 10 H 6.2194908 5.8280758 5.8279561 11 H 6.2204478 4.8678955 4.7537710 12 H 4.6792885 2.7628520 * 2.5535388 * 13 C 1.1193106 * 2.1596207 * 2.1494047 * 14 H 1.8129296 * 3.1047091 2.5427936 * 15 H 1.8064966 * 2.5017502 * 2.4475513 * 16 H 0.0000000 2.4892204 * 3.0922115 17 H 2.4892204 * 0.0000000 1.8078019 * 18 H 3.0922115 1.8078019 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.6987939558 -42.6987939558 0.016236478 0.000000000 2 1 0 -42.7003785054 -0.0015845496 0.006426237 0.000000000 3 2 0 -42.7006799212 -0.0003014159 0.002939514 0.000000000 4 3 0 -42.7007485648 -0.0000686436 0.001472218 0.000000000 5 0 0 -42.7007651820 -0.0000166172 0.001508601 0.000000000 6 1 0 -42.7007707486 -0.0000055666 0.000024217 0.000000000 7 2 0 -42.7007707520 -0.0000000033 0.000013531 0.000000000 8 3 0 -42.7007707528 -0.0000000008 0.000008478 0.000000000 9 4 0 -42.7007707530 -0.0000000002 0.000005320 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7007707530 AFTER 9 ITERATIONS HEAT OF FORMATION IS 9.40881 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 8 ENERGY= -42.7007708 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004841 0.0002132 0.0045811 2 C 6.0 -0.0021121 -0.0010672 0.0035356 3 C 6.0 -0.0000211 0.0022944 -0.0068734 4 C 6.0 0.0030768 -0.0027689 0.0009186 5 C 6.0 -0.0048900 0.0028742 0.0064639 6 C 6.0 0.0007421 -0.0001806 -0.0067247 7 C 6.0 0.0041159 -0.0007678 0.0023171 8 H 1.0 -0.0005175 0.0003835 -0.0005925 9 H 1.0 -0.0002411 -0.0010966 0.0015299 10 H 1.0 0.0008139 -0.0000953 -0.0018804 11 H 1.0 -0.0010021 0.0007534 -0.0002009 12 H 1.0 -0.0001130 -0.0004771 0.0020781 13 C 6.0 0.0005121 -0.0003537 -0.0049624 14 H 1.0 -0.0004082 0.0002575 0.0010210 15 H 1.0 -0.0001036 0.0000137 0.0008515 16 H 1.0 0.0001658 -0.0000036 0.0011102 17 H 1.0 0.0009446 0.0005414 -0.0017079 18 H 1.0 -0.0004783 -0.0005207 -0.0014647 MAXIMUM GRADIENT = 0.0068734 RMS GRADIENT = 0.0023660 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0002261783 PREDICTED ENERGY CHANGE WAS -0.0007662367 RATIO= -0.295 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 144.442595 TRIM/QA LAMBDA FOR NON-TS MODES = -0.09909956 TRIM/QA STEP HAS LENGTH = 0.053033 RADIUS OF STEP TAKEN= 0.05303 CURRENT TRUST RADIUS= 0.05303 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9125966547 -0.6743396128 0.0696106064 C 6.0 -0.4769861423 -0.2831921069 0.0326067875 C 6.0 0.4886796659 -1.3000539588 -0.0142274873 C 6.0 1.8454799202 -0.9897864876 -0.0347052441 C 6.0 2.2570645531 0.3438500278 -0.0244823856 C 6.0 1.3055096909 1.3605411477 0.0111988227 C 6.0 -0.0543287687 1.0495912437 0.0472605322 H 1.0 -0.7923397182 1.8656237886 0.0695838532 H 1.0 1.6244080148 2.4128633792 0.0184099711 H 1.0 3.3286561772 0.5897338597 -0.0462552876 H 1.0 2.5930992707 -1.7962669866 -0.0583321788 H 1.0 0.1665864209 -2.3520572957 -0.0143310998 C 6.0 -2.8881001514 0.4630168171 -0.0885880776 H 1.0 -2.7007464152 1.0249077561 -1.0348107696 H 1.0 -3.9317076564 0.0645984253 -0.1135588689 H 1.0 -2.8101142392 1.1758652507 0.7683759640 H 1.0 -2.1087823561 -1.1969519715 1.0463154475 H 1.0 -2.0982558942 -1.4278667181 -0.7457972530 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4884029 * 2.4828764 * 3.7727348 4.2932084 2 C 1.4884029 * 0.0000000 1.4031080 * 2.4285088 * 2.8056148 * 3 C 2.4828764 * 1.4031080 * 0.0000000 1.3919742 * 2.4144794 * 4 C 3.7727348 2.4285088 * 1.3919742 * 0.0000000 1.3957409 * 5 C 4.2932084 2.8056148 * 2.4144794 * 1.3957409 * 0.0000000 6 C 3.8079338 2.4247904 * 2.7832758 * 2.4119940 * 1.3929791 * 7 C 2.5348761 * 1.3982723 * 2.4123581 * 2.7883782 * 2.4178000 * 8 H 2.7760385 * 2.1721475 * 3.4160724 3.8887448 3.4093269 9 H 4.6950874 3.4182999 3.8828726 3.4102375 2.1640033 * 10 H 5.3927765 3.9052698 3.4114206 2.1667556 * 1.0996552 * 11 H 4.6450389 3.4238998 2.1625805 * 1.0999562 * 2.1666024 * 12 H 2.6729731 * 2.1671622 * 1.1002068 * 2.1621471 * 3.4114686 13 C 1.5067228 * 2.5268531 * 3.8100643 4.9517998 5.1469438 14 H 2.1744811 * 2.7920629 * 4.0766991 5.0722163 5.1053396 15 H 2.1578669 * 3.4752588 4.6273067 5.8731458 6.1957096 16 H 2.1718814 * 2.8484542 * 4.1981764 5.1970707 5.1958805 17 H 1.1249733 * 2.1272802 * 2.8075239 * 4.1045966 4.7519783 18 H 1.1256831 * 2.1318322 * 2.6914245 * 4.0312056 4.7568994 6 C 7 C 8 H 9 H 10 H 1 C 3.8079338 2.5348761 * 2.7760385 * 4.6950874 5.3927765 2 C 2.4247904 * 1.3982723 * 2.1721475 * 3.4182999 3.9052698 3 C 2.7832758 * 2.4123581 * 3.4160724 3.8828726 3.4114206 4 C 2.4119940 * 2.7883782 * 3.8887448 3.4102375 2.1667556 * 5 C 1.3929791 * 2.4178000 * 3.4093269 2.1640033 * 1.0996552 * 6 C 0.0000000 1.3954035 * 2.1585851 * 1.0996046 * 2.1657716 * 7 C 1.3954035 * 0.0000000 1.1004852 * 2.1627530 * 3.4153772 8 H 2.1585851 * 1.1004852 * 0.0000000 2.4784591 * 4.3155441 9 H 1.0996046 * 2.1627530 * 2.4784591 * 0.0000000 2.4964865 * 10 H 2.1657716 * 3.4153772 4.3155441 2.4964865 * 0.0000000 11 H 3.4100087 3.8883074 4.9886876 4.3198415 2.4968360 * 12 H 3.8834502 3.4093709 4.3261316 4.9830498 4.3190091 13 C 4.2897402 2.8970303 * 2.5267640 * 4.9169177 6.2181917 14 H 4.1541394 2.8591981 * 2.3597684 * 4.6629021 6.1253828 15 H 5.3966172 4.0037658 3.6239295 6.0334224 7.2796415 16 H 4.1887686 2.8513692 * 2.2439900 * 4.6645044 6.2202634 17 H 4.3897184 3.2040360 3.4736718 5.2937762 5.8268083 18 H 4.4647376 3.3082286 3.6355664 5.4030961 5.8319333 11 H 12 H 13 C 14 H 15 H 1 C 4.6450389 2.6729731 * 1.5067228 * 2.1744811 * 2.1578669 * 2 C 3.4238998 2.1671622 * 2.5268531 * 2.7920629 * 3.4752588 3 C 2.1625805 * 1.1002068 * 3.8100643 4.0766991 4.6273067 4 C 1.0999562 * 2.1621471 * 4.9517998 5.0722163 5.8731458 5 C 2.1666024 * 3.4114686 5.1469438 5.1053396 6.1957096 6 C 3.4100087 3.8834502 4.2897402 4.1541394 5.3966172 7 C 3.8883074 3.4093709 2.8970303 * 2.8591981 * 4.0037658 8 H 4.9886876 4.3261316 2.5267640 * 2.3597684 * 3.6239295 9 H 4.3198415 4.9830498 4.9169177 4.6629021 6.0334224 10 H 2.4968360 * 4.3190091 6.2181917 6.1253828 7.2796415 11 H 0.0000000 2.4897397 * 5.9286445 6.0776097 6.7852027 12 H 2.4897397 * 0.0000000 4.1546680 4.5460829 4.7587903 13 C 5.9286445 4.1546680 0.0000000 1.1163155 * 1.1173528 * 14 H 6.0776097 4.5460829 1.1163155 * 0.0000000 1.8127782 * 15 H 6.7852027 4.7587903 1.1173528 * 1.8127782 * 0.0000000 16 H 6.2218753 4.6818388 1.1174176 * 1.8127967 * 1.8085062 * 17 H 4.8669411 2.7634295 * 2.1565803 * 3.1013172 2.5019741 * 18 H 4.7557481 2.5531709 * 2.1520266 * 2.5421696 * 2.4471867 * 16 H 17 H 18 H 1 C 2.1718814 * 1.1249733 * 1.1256831 * 2 C 2.8484542 * 2.1272802 * 2.1318322 * 3 C 4.1981764 2.8075239 * 2.6914245 * 4 C 5.1970707 4.1045966 4.0312056 5 C 5.1958805 4.7519783 4.7568994 6 C 4.1887686 4.3897184 4.4647376 7 C 2.8513692 * 3.2040360 3.3082286 8 H 2.2439900 * 3.4736718 3.6355664 9 H 4.6645044 5.2937762 5.4030961 10 H 6.2202634 5.8268083 5.8319333 11 H 6.2218753 4.8669411 4.7557481 12 H 4.6818388 2.7634295 * 2.5531709 * 13 C 1.1174176 * 2.1565803 * 2.1520266 * 14 H 1.8127967 * 3.1013172 2.5421696 * 15 H 1.8085062 * 2.5019741 * 2.4471867 * 16 H 0.0000000 2.4898551 * 3.0949771 17 H 2.4898551 * 0.0000000 1.8069589 * 18 H 3.0949771 1.8069589 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 87.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 87.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7005934136 -42.7005934136 0.009425881 0.000000000 2 1 0 -42.7010906829 -0.0004972694 0.003693149 0.000000000 3 2 0 -42.7011848161 -0.0000941332 0.001640103 0.000000000 4 3 0 -42.7012063190 -0.0000215029 0.000802483 0.000000000 5 0 0 -42.7012115374 -0.0000052184 0.000789630 0.000000000 6 1 0 -42.7012132851 -0.0000017477 0.000017309 0.000000000 7 2 0 -42.7012132864 -0.0000000013 0.000012352 0.000000000 8 3 0 -42.7012132869 -0.0000000005 0.000008829 0.000000000 9 4 0 -42.7012132871 -0.0000000002 0.000006316 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012132871 AFTER 9 ITERATIONS HEAT OF FORMATION IS 9.13111 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 91.00% NSERCH= 9 ENERGY= -42.7012133 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001199 0.0001791 0.0006885 2 C 6.0 -0.0002735 -0.0006476 0.0006820 3 C 6.0 -0.0000900 0.0005253 -0.0021340 4 C 6.0 0.0001857 -0.0002715 0.0003199 5 C 6.0 -0.0007526 0.0002171 0.0003084 6 C 6.0 0.0003870 0.0003136 -0.0010539 7 C 6.0 0.0004199 -0.0001669 0.0017574 8 H 1.0 -0.0001458 0.0001618 -0.0006331 9 H 1.0 -0.0000515 -0.0001601 0.0001104 10 H 1.0 0.0001744 0.0000160 -0.0000331 11 H 1.0 0.0001101 -0.0001389 0.0002104 12 H 1.0 0.0000268 0.0000288 0.0007017 13 C 6.0 0.0000424 -0.0001921 -0.0012022 14 H 1.0 -0.0000750 0.0001629 0.0001954 15 H 1.0 0.0000013 0.0000271 0.0002780 16 H 1.0 0.0000375 -0.0000751 0.0002239 17 H 1.0 0.0002586 0.0000332 -0.0002089 18 H 1.0 -0.0001352 -0.0000127 -0.0002110 MAXIMUM GRADIENT = 0.0021340 RMS GRADIENT = 0.0005243 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004425340 PREDICTED ENERGY CHANGE WAS -0.0005209768 RATIO= 0.849 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 36.707022 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00920573 TRIM/QA STEP HAS LENGTH = 0.075000 RADIUS OF STEP TAKEN= 0.07500 CURRENT TRUST RADIUS= 0.07500 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9113558158 -0.6745297065 0.0753549934 C 6.0 -0.4756209133 -0.2816771908 0.0373186108 C 6.0 0.4879513846 -1.3016781590 -0.0000609065 C 6.0 1.8427893527 -0.9873651805 -0.0329564806 C 6.0 2.2602615738 0.3433939239 -0.0177748817 C 6.0 1.3045926641 1.3593145697 0.0073035741 C 6.0 -0.0567998923 1.0511302886 0.0229558957 H 1.0 -0.7919796852 1.8656010637 0.0699573189 H 1.0 1.6248615784 2.4123760106 0.0269976184 H 1.0 3.3287995340 0.5893127242 -0.0477418388 H 1.0 2.5911940919 -1.7946039806 -0.0688378422 H 1.0 0.1660647175 -2.3522291204 -0.0225320041 C 6.0 -2.8872470115 0.4631233022 -0.0819654165 H 1.0 -2.6979957191 1.0193542773 -1.0347819994 H 1.0 -3.9302868613 0.0642937391 -0.1191735136 H 1.0 -2.8107560702 1.1797417808 0.7678811330 H 1.0 -2.1186050135 -1.2023555231 1.0498905424 H 1.0 -2.0903421976 -1.4231262613 -0.7435614710 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4889978 * 2.4810638 * 3.7687138 4.2950243 2 C 1.4889978 * 0.0000000 1.4036633 * 2.4244505 * 2.8069204 * 3 C 2.4810638 * 1.4036633 * 0.0000000 1.3912084 * 2.4181934 * 4 C 3.7687138 2.4244505 * 1.3912084 * 0.0000000 1.3947879 * 5 C 4.2950243 2.8069204 * 2.4181934 * 1.3947879 * 0.0000000 6 C 3.8057165 2.4213458 * 2.7834941 * 2.4079415 * 1.3950006 * 7 C 2.5337770 * 1.3971375 * 2.4151587 * 2.7869391 * 2.4230814 * 8 H 2.7758416 * 2.1707031 * 3.4168383 3.8848443 3.4118892 9 H 4.6942687 3.4161463 3.8842625 3.4072463 2.1648151 * 10 H 5.3918159 3.9037768 3.4129955 2.1666467 * 1.0968808 * 11 H 4.6420161 3.4213405 2.1613274 * 1.1013771 * 2.1640607 * 12 H 2.6720654 * 2.1685313 * 1.0989874 * 2.1620286 * 3.4135124 13 C 1.5071057 * 2.5268354 * 3.8096190 4.9476826 5.1493009 14 H 2.1726595 * 2.7894502 * 4.0753035 5.0645144 5.1064216 15 H 2.1586533 * 3.4754715 4.6261103 5.8687161 6.1976664 16 H 2.1741288 * 2.8499690 * 4.1986487 5.1954960 5.1992262 17 H 1.1275069 * 2.1383048 * 2.8118320 * 4.1123502 4.7648424 18 H 1.1238581 * 2.1260302 * 2.6861014 * 4.0204939 4.7513275 6 C 7 C 8 H 9 H 10 H 1 C 3.8057165 2.5337770 * 2.7758416 * 4.6942687 5.3918159 2 C 2.4213458 * 1.3971375 * 2.1707031 * 3.4161463 3.9037768 3 C 2.7834941 * 2.4151587 * 3.4168383 3.8842625 3.4129955 4 C 2.4079415 * 2.7869391 * 3.8848443 3.4072463 2.1666467 * 5 C 1.3950006 * 2.4230814 * 3.4118892 2.1648151 * 1.0968808 * 6 C 0.0000000 1.3959270 * 2.1577458 * 1.1008626 * 2.1664132 * 7 C 1.3959270 * 0.0000000 1.0982081 * 2.1635599 * 3.4176830 8 H 2.1577458 * 1.0982081 * 0.0000000 2.4782918 * 4.3155053 9 H 1.1008626 * 2.1635599 * 2.4782918 * 0.0000000 2.4965076 * 10 H 2.1664132 * 3.4176830 4.3155053 2.4965076 * 0.0000000 11 H 3.4071018 3.8882518 4.9862040 4.3175993 2.4955091 * 12 H 3.8823566 3.4109519 4.3262564 4.9831720 4.3192818 13 C 4.2874990 2.8927827 * 2.5258998 * 4.9163587 6.2174215 14 H 4.1499674 2.8453004 * 2.3599745 * 4.6642235 6.1222092 15 H 5.3941671 3.9997435 3.6234584 6.0327880 7.2783984 16 H 4.1888924 2.8558237 * 2.2434257 * 4.6629389 6.2215746 17 H 4.4008435 3.2223956 3.4831827 5.3034080 5.8385862 18 H 4.4532413 3.2931427 3.6281242 5.3951439 5.8224714 11 H 12 H 13 C 14 H 15 H 1 C 4.6420161 2.6720654 * 1.5071057 * 2.1726595 * 2.1586533 * 2 C 3.4213405 2.1685313 * 2.5268354 * 2.7894502 * 3.4754715 3 C 2.1613274 * 1.0989874 * 3.8096190 4.0753035 4.6261103 4 C 1.1013771 * 2.1620286 * 4.9476826 5.0645144 5.8687161 5 C 2.1640607 * 3.4135124 5.1493009 5.1064216 6.1976664 6 C 3.4071018 3.8823566 4.2874990 4.1499674 5.3941671 7 C 3.8882518 3.4109519 2.8927827 * 2.8453004 * 3.9997435 8 H 4.9862040 4.3262564 2.5258998 * 2.3599745 * 3.6234584 9 H 4.3175993 4.9831720 4.9163587 4.6642235 6.0327880 10 H 2.4955091 * 4.3192818 6.2174215 6.1222092 7.2783984 11 H 0.0000000 2.4888436 * 5.9254385 6.0685203 6.7814267 12 H 2.4888436 * 0.0000000 4.1536074 4.5381788 4.7569968 13 C 5.9254385 4.1536074 0.0000000 1.1194054 * 1.1173100 * 14 H 6.0685203 4.5381788 1.1194054 * 0.0000000 1.8080434 * 15 H 6.7814267 4.7569968 1.1173100 * 1.8080434 * 0.0000000 16 H 6.2231742 4.6862601 1.1142855 * 1.8132935 * 1.8123023 * 17 H 4.8769375 2.7734482 * 2.1553951 * 3.1012171 2.5006604 * 18 H 4.7444736 2.5445015 * 2.1519071 * 2.5337252 * 2.4469726 * 16 H 17 H 18 H 1 C 2.1741288 * 1.1275069 * 1.1238581 * 2 C 2.8499690 * 2.1383048 * 2.1260302 * 3 C 4.1986487 2.8118320 * 2.6861014 * 4 C 5.1954960 4.1123502 4.0204939 5 C 5.1992262 4.7648424 4.7513275 6 C 4.1888924 4.4008435 4.4532413 7 C 2.8558237 * 3.2223956 3.2931427 8 H 2.2434257 * 3.4831827 3.6281242 9 H 4.6629389 5.3034080 5.3951439 10 H 6.2215746 5.8385862 5.8224714 11 H 6.2231742 4.8769375 4.7444736 12 H 4.6862601 2.7734482 * 2.5445015 * 13 C 1.1142855 * 2.1553951 * 2.1519071 * 14 H 1.8132935 * 3.1012171 2.5337252 * 15 H 1.8123023 * 2.5006604 * 2.4469726 * 16 H 0.0000000 2.4965957 * 3.0948953 17 H 2.4965957 * 0.0000000 1.8072102 * 18 H 3.0948953 1.8072102 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 95.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 95.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7004260425 -42.7004260425 0.011279032 0.000000000 2 1 0 -42.7009230411 -0.0004969986 0.005208470 0.000000000 3 2 0 -42.7010192374 -0.0000961963 0.002482380 0.000000000 4 3 0 -42.7010410247 -0.0000217873 0.001207094 0.000000000 5 0 0 -42.7010462391 -0.0000052143 0.001186817 0.000000000 6 1 0 -42.7010479559 -0.0000017169 0.000013980 0.000000000 7 2 0 -42.7010479569 -0.0000000009 0.000008805 0.000000000 8 3 0 -42.7010479571 -0.0000000002 0.000005560 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7010479571 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.23485 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 99.00% NSERCH= 10 ENERGY= -42.7010480 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005182 -0.0003205 -0.0012331 2 C 6.0 0.0019268 0.0015639 0.0016706 3 C 6.0 0.0001017 -0.0021312 0.0013249 4 C 6.0 -0.0025146 0.0026167 -0.0007775 5 C 6.0 0.0043005 -0.0016520 0.0022115 6 C 6.0 -0.0013322 -0.0004886 -0.0005511 7 C 6.0 -0.0028508 0.0007993 -0.0048412 8 H 1.0 0.0008710 -0.0009410 0.0014770 9 H 1.0 0.0002549 0.0005341 0.0007284 10 H 1.0 -0.0013976 -0.0002672 -0.0007416 11 H 1.0 0.0005750 -0.0004752 -0.0001756 12 H 1.0 0.0002134 0.0006179 -0.0009116 13 C 6.0 -0.0002762 0.0003205 0.0033224 14 H 1.0 -0.0000688 0.0003855 -0.0012970 15 H 1.0 0.0000702 0.0000295 -0.0007368 16 H 1.0 0.0001303 -0.0006458 -0.0011424 17 H 1.0 -0.0010881 -0.0008123 0.0011300 18 H 1.0 0.0005662 0.0008664 0.0005431 MAXIMUM GRADIENT = 0.0048412 RMS GRADIENT = 0.0014939 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0001653299 PREDICTED ENERGY CHANGE WAS -0.0001117058 RATIO= -1.480 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 19.771097 TRIM/QA LAMBDA FOR NON-TS MODES = -0.03076819 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9129370497 -0.6745740336 0.0736930761 C 6.0 -0.4777550521 -0.2827308287 0.0282180848 C 6.0 0.4894285182 -1.2993807178 0.0043195255 C 6.0 1.8466212771 -0.9906584509 -0.0254809360 C 6.0 2.2557784793 0.3439607560 -0.0249154409 C 6.0 1.3054991799 1.3611255865 0.0108633232 C 6.0 -0.0539364962 1.0496414320 0.0363528089 H 1.0 -0.7921459196 1.8654065962 0.0683648818 H 1.0 1.6247686694 2.4132362638 0.0242996668 H 1.0 3.3281949537 0.5889071775 -0.0462105433 H 1.0 2.5917882644 -1.7957900840 -0.0726088249 H 1.0 0.1664024855 -2.3512866088 -0.0214503664 C 6.0 -2.8877211230 0.4630798101 -0.0882222514 H 1.0 -2.6992421635 1.0224716958 -1.0354705101 H 1.0 -3.9312451803 0.0643492645 -0.1147571593 H 1.0 -2.8106588857 1.1775369026 0.7676098470 H 1.0 -2.1116972455 -1.1981919833 1.0481044181 H 1.0 -2.0956169945 -1.4270262200 -0.7444362676 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4884073 * 2.4832552 * 3.7741255 4.2924732 2 C 1.4884073 * 0.0000000 1.4034216 * 2.4303848 * 2.8049547 * 3 C 2.4832552 * 1.4034216 * 0.0000000 1.3921816 * 2.4127615 * 4 C 3.7741255 2.4303848 * 1.3921816 * 0.0000000 1.3959292 * 5 C 4.2924732 2.8049547 * 2.4127615 * 1.3959292 * 0.0000000 6 C 3.8087206 2.4253991 * 2.7828597 * 2.4135083 * 1.3924565 * 7 C 2.5357832 * 1.3981789 * 2.4112604 * 2.7890441 * 2.4158895 * 8 H 2.7762750 * 2.1713931 * 3.4150276 3.8896024 3.4078354 9 H 4.6959955 3.4188975 3.8823860 3.4114800 2.1639077 * 10 H 5.3926085 3.9051950 3.4098063 2.1657603 * 1.1002406 * 11 H 4.6444677 3.4236838 2.1615404 * 1.0980582 * 2.1664974 * 12 H 2.6728394 * 2.1671015 * 1.1006888 * 2.1620500 * 3.4102584 13 C 1.5068765 * 2.5254165 * 3.8105079 4.9529072 5.1452682 14 H 2.1745077 * 2.7874705 * 4.0791890 5.0732284 5.1023356 15 H 2.1575655 * 3.4738308 4.6277743 5.8740746 6.1939903 16 H 2.1720359 * 2.8498285 * 4.1962257 5.1981076 5.1953569 17 H 1.1239034 * 2.1326051 * 2.8045644 * 4.1065729 4.7544138 18 H 1.1264510 * 2.1269424 * 2.6943253 * 4.0309498 4.7527621 6 C 7 C 8 H 9 H 10 H 1 C 3.8087206 2.5357832 * 2.7762750 * 4.6959955 5.3926085 2 C 2.4253991 * 1.3981789 * 2.1713931 * 3.4188975 3.9051950 3 C 2.7828597 * 2.4112604 * 3.4150276 3.8823860 3.4098063 4 C 2.4135083 * 2.7890441 * 3.8896024 3.4114800 2.1657603 * 5 C 1.3924565 * 2.4158895 * 3.4078354 2.1639077 * 1.1002406 * 6 C 0.0000000 1.3948969 * 2.1581753 * 1.0995683 * 2.1658432 * 7 C 1.3948969 * 0.0000000 1.1006592 * 2.1627730 * 3.4143676 8 H 2.1581753 * 1.1006592 * 0.0000000 2.4786156 * 4.3150651 9 H 1.0995683 * 2.1627730 * 2.4786156 * 0.0000000 2.4969600 * 10 H 2.1658432 * 3.4143676 4.3150651 2.4969600 * 0.0000000 11 H 3.4099302 3.8869284 4.9875089 4.3197709 2.4959513 * 12 H 3.8833735 3.4085484 4.3252033 4.9829312 4.3176712 13 C 4.2894523 2.8965339 * 2.5263561 * 4.9171471 6.2173314 14 H 4.1530054 2.8543275 * 2.3592388 * 4.6641622 6.1234477 15 H 5.3963785 4.0033932 3.6237115 6.0337299 7.2786902 16 H 4.1891679 2.8549277 * 2.2442154 * 4.6639555 6.2204755 17 H 4.3935415 3.2110397 3.4765991 5.2963919 5.8295519 18 H 4.4622706 3.3033276 3.6331524 5.4018368 5.8283139 11 H 12 H 13 C 14 H 15 H 1 C 4.6444677 2.6728394 * 1.5068765 * 2.1745077 * 2.1575655 * 2 C 3.4236838 2.1671015 * 2.5254165 * 2.7874705 * 3.4738308 3 C 2.1615404 * 1.1006888 * 3.8105079 4.0791890 4.6277743 4 C 1.0980582 * 2.1620500 * 4.9529072 5.0732284 5.8740746 5 C 2.1664974 * 3.4102584 5.1452682 5.1023356 6.1939903 6 C 3.4099302 3.8833735 4.2894523 4.1530054 5.3963785 7 C 3.8869284 3.4085484 2.8965339 * 2.8543275 * 4.0033932 8 H 4.9875089 4.3252033 2.5263561 * 2.3592388 * 3.6237115 9 H 4.3197709 4.9829312 4.9171471 4.6641622 6.0337299 10 H 2.4959513 * 4.3176712 6.2173314 6.1234477 7.2786902 11 H 0.0000000 2.4887125 * 5.9268676 6.0716312 6.7832043 12 H 2.4887125 * 0.0000000 4.1536475 4.5411894 4.7575959 13 C 5.9268676 4.1536475 0.0000000 1.1161196 * 1.1174223 * 14 H 6.0716312 4.5411894 1.1161196 * 0.0000000 1.8120549 * 15 H 6.7832043 4.7575959 1.1174223 * 1.8120549 * 0.0000000 16 H 6.2235903 4.6838132 1.1175134 * 1.8131623 * 1.8092739 * 17 H 4.8719501 2.7682690 * 2.1571452 * 3.1012644 2.5014020 * 18 H 4.7496428 2.5482735 * 2.1518705 * 2.5395087 * 2.4474941 * 16 H 17 H 18 H 1 C 2.1720359 * 1.1239034 * 1.1264510 * 2 C 2.8498285 * 2.1326051 * 2.1269424 * 3 C 4.1962257 2.8045644 * 2.6943253 * 4 C 5.1981076 4.1065729 4.0309498 5 C 5.1953569 4.7544138 4.7527621 6 C 4.1891679 4.3935415 4.4622706 7 C 2.8549277 * 3.2110397 3.3033276 8 H 2.2442154 * 3.4765991 3.6331524 9 H 4.6639555 5.2963919 5.4018368 10 H 6.2204755 5.8295519 5.8283139 11 H 6.2235903 4.8719501 4.7496428 12 H 4.6838132 2.7682690 * 2.5482735 * 13 C 1.1175134 * 2.1571452 * 2.1518705 * 14 H 1.8131623 * 3.1012644 2.5395087 * 15 H 1.8092739 * 2.5014020 * 2.4474941 * 16 H 0.0000000 2.4922505 * 3.0953703 17 H 2.4922505 * 0.0000000 1.8071596 * 18 H 3.0953703 1.8071596 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 102.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 102.50% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7007214421 -42.7007214421 0.007061388 0.000000000 2 1 0 -42.7010680797 -0.0003466376 0.002982661 0.000000000 3 2 0 -42.7011318281 -0.0000637485 0.001442510 0.000000000 4 3 0 -42.7011462890 -0.0000144609 0.000713983 0.000000000 5 0 0 -42.7011498150 -0.0000035259 0.000726272 0.000000000 6 1 0 -42.7011510133 -0.0000011983 0.000019546 0.000000000 7 2 0 -42.7011510143 -0.0000000009 0.000012368 0.000000000 8 3 0 -42.7011510145 -0.0000000003 0.000007802 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7011510145 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.17018 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 106.50% NSERCH= 11 ENERGY= -42.7011510 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002725 -0.0000590 0.0031464 2 C 6.0 -0.0012305 -0.0002932 -0.0027927 3 C 6.0 0.0003634 0.0011352 0.0028033 4 C 6.0 0.0019415 -0.0017525 0.0016939 5 C 6.0 -0.0023192 0.0006190 -0.0010126 6 C 6.0 0.0003116 0.0003920 -0.0002688 7 C 6.0 0.0015093 -0.0005164 -0.0003821 8 H 1.0 -0.0001794 0.0001337 0.0003152 9 H 1.0 -0.0000450 -0.0001668 0.0003610 10 H 1.0 0.0004771 -0.0000567 0.0001869 11 H 1.0 -0.0007935 0.0006865 -0.0009865 12 H 1.0 -0.0000799 -0.0001722 -0.0011718 13 C 6.0 0.0002463 0.0000306 -0.0014622 14 H 1.0 -0.0001578 0.0000553 0.0002563 15 H 1.0 0.0000124 -0.0000459 0.0001718 16 H 1.0 0.0000857 -0.0000175 0.0003135 17 H 1.0 -0.0001671 -0.0000301 -0.0006048 18 H 1.0 0.0002975 0.0000581 -0.0005667 MAXIMUM GRADIENT = 0.0031464 RMS GRADIENT = 0.0010135 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001030574 PREDICTED ENERGY CHANGE WAS -0.0002270632 RATIO= 0.454 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 80.322370 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06820977 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9125548801 -0.6744346193 0.0680130304 C 6.0 -0.4770360752 -0.2828459558 0.0356625814 C 6.0 0.4882687710 -1.3001569079 -0.0097462099 C 6.0 1.8450836225 -0.9895493451 -0.0361476667 C 6.0 2.2571947936 0.3441253689 -0.0242720122 C 6.0 1.3056491762 1.3603463715 0.0149887691 C 6.0 -0.0543389567 1.0500269791 0.0466456254 H 1.0 -0.7926322595 1.8664268173 0.0640797060 H 1.0 1.6244172355 2.4127711398 0.0205115246 H 1.0 3.3291788576 0.5898328360 -0.0453203673 H 1.0 2.5924543839 -1.7959648264 -0.0659728616 H 1.0 0.1661324476 -2.3524188424 -0.0142512449 C 6.0 -2.8880720181 0.4632547757 -0.0860846086 H 1.0 -2.6983659050 1.0208663616 -1.0343251302 H 1.0 -3.9313719749 0.0644376852 -0.1154343015 H 1.0 -2.8111073765 1.1792358884 0.7683209342 H 1.0 -2.1102370183 -1.1960960309 1.0461987152 H 1.0 -2.0971371063 -1.4297811378 -0.7445931510 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4883220 * 2.4822428 * 3.7722664 4.2933429 2 C 1.4883220 * 0.0000000 1.4031383 * 2.4283382 * 2.8058339 * 3 C 2.4822428 * 1.4031383 * 0.0000000 1.3921640 * 2.4151552 * 4 C 3.7722664 2.4283382 * 1.3921640 * 0.0000000 1.3959459 * 5 C 4.2933429 2.8058339 * 2.4151552 * 1.3959459 * 0.0000000 6 C 3.8078843 2.4245567 * 2.7833434 * 2.4115585 * 1.3927260 * 7 C 2.5351905 * 1.3983361 * 2.4126681 * 2.7882849 * 2.4179567 * 8 H 2.7767281 * 2.1725059 * 3.4166373 3.8889832 3.4097878 9 H 4.6950258 3.4179946 3.8829864 3.4099397 2.1637256 * 10 H 5.3932355 3.9058160 3.4123448 2.1672727 * 1.0999841 * 11 H 4.6444473 3.4236866 2.1625411 * 1.0998902 * 2.1665927 * 12 H 2.6727027 * 2.1677844 * 1.1004759 * 2.1625840 * 3.4123295 13 C 1.5065580 * 2.5267732 * 3.8098721 4.9513529 5.1470169 14 H 2.1694916 * 2.7890582 * 4.0732728 5.0676487 5.1025256 15 H 2.1575930 * 3.4750356 4.6267173 5.8723602 6.1955544 16 H 2.1757578 * 2.8499755 * 4.1998405 5.1991262 5.1974321 17 H 1.1260800 * 2.1266298 * 2.8067919 * 4.1059343 4.7531726 18 H 1.1246990 * 2.1328354 * 2.6909340 * 4.0294917 4.7566599 6 C 7 C 8 H 9 H 10 H 1 C 3.8078843 2.5351905 * 2.7767281 * 4.6950258 5.3932355 2 C 2.4245567 * 1.3983361 * 2.1725059 * 3.4179946 3.9058160 3 C 2.7833434 * 2.4126681 * 3.4166373 3.8829864 3.4123448 4 C 2.4115585 * 2.7882849 * 3.8889832 3.4099397 2.1672727 * 5 C 1.3927260 * 2.4179567 * 3.4097878 2.1637256 * 1.0999841 * 6 C 0.0000000 1.3953021 * 2.1590073 * 1.0996552 * 2.1661026 * 7 C 1.3953021 * 0.0000000 1.1008586 * 2.1624007 * 3.4159083 8 H 2.1590073 * 1.1008586 * 0.0000000 2.4784105 * 4.3163628 9 H 1.0996552 * 2.1624007 * 2.4784105 * 0.0000000 2.4967279 * 10 H 2.1661026 * 3.4159083 4.3163628 2.4967279 * 0.0000000 11 H 3.4095048 3.8881702 4.9888714 4.3194946 2.4970422 * 12 H 3.8838098 3.4101252 4.3271266 4.9834565 4.3200316 13 C 4.2897886 2.8968883 * 2.5263232 * 4.9167607 6.2186729 14 H 4.1531245 2.8566110 * 2.3565412 * 4.6622455 6.1233337 15 H 5.3965526 4.0036285 3.6236828 6.0332367 7.2798732 16 H 4.1890327 2.8525922 * 2.2455353 * 4.6641941 6.2219389 17 H 4.3894271 3.2048232 3.4755843 5.2937320 5.8282245 18 H 4.4655045 3.3088565 3.6360241 5.4037542 5.8320432 11 H 12 H 13 C 14 H 15 H 1 C 4.6444473 2.6727027 * 1.5065580 * 2.1694916 * 2.1575930 * 2 C 3.4236866 2.1677844 * 2.5267732 * 2.7890582 * 3.4750356 3 C 2.1625411 * 1.1004759 * 3.8098721 4.0732728 4.6267173 4 C 1.0998902 * 2.1625840 * 4.9513529 5.0676487 5.8723602 5 C 2.1665927 * 3.4123295 5.1470169 5.1025256 6.1955544 6 C 3.4095048 3.8838098 4.2897886 4.1531245 5.3965526 7 C 3.8881702 3.4101252 2.8968883 * 2.8566110 * 4.0036285 8 H 4.9888714 4.3271266 2.5263232 * 2.3565412 * 3.6236828 9 H 4.3194946 4.9834565 4.9167607 4.6622455 6.0332367 10 H 2.4970422 * 4.3200316 6.2186729 6.1233337 7.2798732 11 H 0.0000000 2.4898503 * 5.9279547 6.0716574 6.7840883 12 H 2.4898503 * 0.0000000 4.1546772 4.5414705 4.7582535 13 C 5.9279547 4.1546772 0.0000000 1.1162792 * 1.1173143 * 14 H 6.0716574 4.5414705 1.1162792 * 0.0000000 1.8109169 * 15 H 6.7840883 4.7582535 1.1173143 * 1.8109169 * 0.0000000 16 H 6.2246562 4.6849719 1.1173904 * 1.8130980 * 1.8107433 * 17 H 4.8695046 2.7646871 * 2.1541908 * 3.0966752 2.5009736 * 18 H 4.7525661 2.5508917 * 2.1547149 * 2.5399004 * 2.4480499 * 16 H 17 H 18 H 1 C 2.1757578 * 1.1260800 * 1.1246990 * 2 C 2.8499755 * 2.1266298 * 2.1328354 * 3 C 4.1998405 2.8067919 * 2.6909340 * 4 C 5.1991262 4.1059343 4.0294917 5 C 5.1974321 4.7531726 4.7566599 6 C 4.1890327 4.3894271 4.4655045 7 C 2.8525922 * 3.2048232 3.3088565 8 H 2.2455353 * 3.4755843 3.6360241 9 H 4.6641941 5.2937320 5.4037542 10 H 6.2219389 5.8282245 5.8320432 11 H 6.2246562 4.8695046 4.7525661 12 H 4.6849719 2.7646871 * 2.5508917 * 13 C 1.1173904 * 2.1541908 * 2.1547149 * 14 H 1.8130980 * 3.0966752 2.5399004 * 15 H 1.8107433 * 2.5009736 * 2.4480499 * 16 H 0.0000000 2.4921150 * 3.0992955 17 H 2.4921150 * 0.0000000 1.8060221 * 18 H 3.0992955 1.8060221 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 111.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 111.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7009428994 -42.7009428994 0.006595372 0.000000000 2 1 0 -42.7011693474 -0.0002264481 0.002971281 0.000000000 3 2 0 -42.7012112015 -0.0000418540 0.001402276 0.000000000 4 3 0 -42.7012201634 -0.0000089619 0.000669950 0.000000000 5 0 0 -42.7012221989 -0.0000020356 0.000632360 0.000000000 6 1 0 -42.7012228328 -0.0000006339 0.000009900 0.000000000 7 2 0 -42.7012228333 -0.0000000004 0.000004910 0.000000000 8 3 0 -42.7012228334 -0.0000000001 0.000002748 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012228334 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.12511 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 114.50% NSERCH= 12 ENERGY= -42.7012228 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000256 0.0001225 -0.0018198 2 C 6.0 -0.0002327 -0.0005513 0.0012599 3 C 6.0 -0.0003846 0.0004117 -0.0012684 4 C 6.0 0.0002435 -0.0002912 0.0000173 5 C 6.0 -0.0008721 0.0006298 -0.0000969 6 C 6.0 0.0004204 -0.0001041 -0.0002658 7 C 6.0 0.0006670 -0.0000795 0.0011984 8 H 1.0 -0.0003377 0.0003475 -0.0006911 9 H 1.0 -0.0000682 -0.0001609 -0.0000648 10 H 1.0 0.0004190 0.0000683 0.0000757 11 H 1.0 0.0000743 -0.0001037 0.0001090 12 H 1.0 -0.0000281 -0.0001862 0.0003849 13 C 6.0 -0.0000503 -0.0000232 0.0002664 14 H 1.0 0.0001013 -0.0004202 0.0002889 15 H 1.0 0.0000558 -0.0000437 -0.0001194 16 H 1.0 -0.0000474 0.0004042 0.0002229 17 H 1.0 0.0000747 0.0000530 0.0001872 18 H 1.0 -0.0000094 -0.0000732 0.0003156 MAXIMUM GRADIENT = 0.0018198 RMS GRADIENT = 0.0004817 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000718189 PREDICTED ENERGY CHANGE WAS -0.0002112260 RATIO= 0.340 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 21.412336 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01039430 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9120978005 -0.6743589007 0.0694289207 C 6.0 -0.4766980467 -0.2825221230 0.0207477257 C 6.0 0.4884345056 -1.3007752698 -0.0139426805 C 6.0 1.8445306372 -0.9890840798 -0.0372183521 C 6.0 2.2582189104 0.3433117412 -0.0177471121 C 6.0 1.3054228367 1.3599124944 0.0221733516 C 6.0 -0.0554317799 1.0501952627 0.0369874198 H 1.0 -0.7923068303 1.8653637477 0.0760888565 H 1.0 1.6244014472 2.4128289781 0.0172304346 H 1.0 3.3285751644 0.5899147017 -0.0484504507 H 1.0 2.5924409258 -1.7956687297 -0.0630692659 H 1.0 0.1662030315 -2.3523634900 -0.0095321072 C 6.0 -2.8879955400 0.4626917210 -0.0888701756 H 1.0 -2.6985302539 1.0239605477 -1.0356946572 H 1.0 -3.9316627977 0.0644696804 -0.1131647247 H 1.0 -2.8117001848 1.1766088333 0.7666177577 H 1.0 -2.1068803176 -1.1943257954 1.0490426119 H 1.0 -2.0993981902 -1.4300827618 -0.7423542200 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4887170 * 2.4823182 * 3.7712972 4.2935760 2 C 1.4887170 * 0.0000000 1.4033972 * 2.4270749 * 2.8058725 * 3 C 2.4823182 * 1.4033972 * 0.0000000 1.3916501 * 2.4156104 * 4 C 3.7712972 2.4270749 * 1.3916501 * 0.0000000 1.3952762 * 5 C 4.2935760 2.8058725 * 2.4156104 * 1.3952762 * 0.0000000 6 C 3.8069584 2.4235405 * 2.7835290 * 2.4107985 * 1.3938763 * 7 C 2.5342352 * 1.3978071 * 2.4135962 * 2.7881937 * 2.4198470 * 8 H 2.7756382 * 2.1716550 * 3.4165539 3.8876243 3.4104479 9 H 4.6947077 3.4175355 3.8835872 3.4094624 2.1646823 * 10 H 5.3923034 3.9046176 3.4120812 2.1669683 * 1.0988258 * 11 H 4.6438950 3.4229011 2.1619843 * 1.1002804 * 2.1654089 * 12 H 2.6723152 * 2.1675982 * 1.0998592 * 2.1624248 * 3.4122226 13 C 1.5067578 * 2.5262057 * 3.8099488 4.9504671 5.1480903 14 H 2.1734910 * 2.7855890 * 4.0749378 5.0684027 5.1057676 15 H 2.1582055 * 3.4749269 4.6272021 5.8719804 6.1968938 16 H 2.1728871 * 2.8526514 * 4.1997137 5.1977749 5.1974698 17 H 1.1260323 * 2.1321985 * 2.8065866 * 4.1031373 4.7493642 18 H 1.1248075 * 2.1289377 * 2.6915018 * 4.0306663 4.7601271 6 C 7 C 8 H 9 H 10 H 1 C 3.8069584 2.5342352 * 2.7756382 * 4.6947077 5.3923034 2 C 2.4235405 * 1.3978071 * 2.1716550 * 3.4175355 3.9046176 3 C 2.7835290 * 2.4135962 * 3.4165539 3.8835872 3.4120812 4 C 2.4107985 * 2.7881937 * 3.8876243 3.4094624 2.1669683 * 5 C 1.3938763 * 2.4198470 * 3.4104479 2.1646823 * 1.0988258 * 6 C 0.0000000 1.3957326 * 2.1584387 * 1.1001840 * 2.1658785 * 7 C 1.3957326 * 0.0000000 1.0995515 * 2.1630998 * 3.4162349 8 H 2.1584387 * 1.0995515 * 0.0000000 2.4786410 * 4.3155473 9 H 1.1001840 * 2.1630998 * 2.4786410 * 0.0000000 2.4963050 * 10 H 2.1658785 * 3.4162349 4.3155473 2.4963050 * 0.0000000 11 H 3.4090137 3.8884680 4.9878894 4.3191436 2.4966208 * 12 H 3.8832744 3.4100868 4.3261178 4.9833842 4.3196196 13 C 4.2897661 2.8955860 * 2.5271746 * 4.9169116 6.2180038 14 H 4.1549475 2.8525961 * 2.3617175 * 4.6610455 6.1228300 15 H 5.3966244 4.0024202 3.6241678 6.0333775 7.2795148 16 H 4.1878992 2.8540071 * 2.2425795 * 4.6657067 6.2218589 17 H 4.3843365 3.2047733 3.4693577 5.2913765 5.8251336 18 H 4.4678163 3.3071062 3.6384481 5.4047778 5.8330770 11 H 12 H 13 C 14 H 15 H 1 C 4.6438950 2.6723152 * 1.5067578 * 2.1734910 * 2.1582055 * 2 C 3.4229011 2.1675982 * 2.5262057 * 2.7855890 * 3.4749269 3 C 2.1619843 * 1.0998592 * 3.8099488 4.0749378 4.6272021 4 C 1.1002804 * 2.1624248 * 4.9504671 5.0684027 5.8719804 5 C 2.1654089 * 3.4122226 5.1480903 5.1057676 6.1968938 6 C 3.4090137 3.8832744 4.2897661 4.1549475 5.3966244 7 C 3.8884680 3.4100868 2.8955860 * 2.8525961 * 4.0024202 8 H 4.9878894 4.3261178 2.5271746 * 2.3617175 * 3.6241678 9 H 4.3191436 4.9833842 4.9169116 4.6610455 6.0333775 10 H 2.4966208 * 4.3196196 6.2180038 6.1228300 7.2795148 11 H 0.0000000 2.4898606 * 5.9275662 6.0737703 6.7842873 12 H 2.4898606 * 0.0000000 4.1543904 4.5452470 4.7586055 13 C 5.9275662 4.1543904 0.0000000 1.1168690 * 1.1173238 * 14 H 6.0737703 4.5452470 1.1168690 * 0.0000000 1.8144696 * 15 H 6.7842873 4.7586055 1.1173238 * 1.8144696 * 0.0000000 16 H 6.2231468 4.6823030 1.1168519 * 1.8123021 * 1.8069828 * 17 H 4.8664182 2.7619811 * 2.1565467 * 3.1011245 2.5030228 * 18 H 4.7548329 2.5535424 * 2.1520972 * 2.5430958 * 2.4467856 * 16 H 17 H 18 H 1 C 2.1728871 * 1.1260323 * 1.1248075 * 2 C 2.8526514 * 2.1321985 * 2.1289377 * 3 C 4.1997137 2.8065866 * 2.6915018 * 4 C 5.1977749 4.1031373 4.0306663 5 C 5.1974698 4.7493642 4.7601271 6 C 4.1878992 4.3843365 4.4678163 7 C 2.8540071 * 3.2047733 3.3071062 8 H 2.2425795 * 3.4693577 3.6384481 9 H 4.6657067 5.2913765 5.4047778 10 H 6.2218589 5.8251336 5.8330770 11 H 6.2231468 4.8664182 4.7548329 12 H 4.6823030 2.7619811 * 2.5535424 * 13 C 1.1168519 * 2.1565467 * 2.1520972 * 14 H 1.8123021 * 3.1011245 2.5430958 * 15 H 1.8069828 * 2.5030228 * 2.4467856 * 16 H 0.0000000 2.4895513 * 3.0950302 17 H 2.4895513 * 0.0000000 1.8068591 * 18 H 3.0950302 1.8068591 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 118.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 118.50% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7009362499 -42.7009362499 0.005554215 0.000000000 2 1 0 -42.7011290533 -0.0001928034 0.002545160 0.000000000 3 2 0 -42.7011654792 -0.0000364260 0.001175637 0.000000000 4 3 0 -42.7011733764 -0.0000078972 0.000547038 0.000000000 5 0 0 -42.7011751914 -0.0000018150 0.000492910 0.000000000 6 1 0 -42.7011757685 -0.0000005770 0.000006450 0.000000000 7 2 0 -42.7011757688 -0.0000000003 0.000003056 0.000000000 8 3 0 -42.7011757689 -0.0000000001 0.000001602 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7011757689 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.15465 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 122.00% NSERCH= 13 ENERGY= -42.7011758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000140 0.0000033 0.0008438 2 C 6.0 0.0004403 0.0003141 -0.0016739 3 C 6.0 0.0001767 -0.0004775 -0.0006297 4 C 6.0 -0.0007280 0.0007635 -0.0008279 5 C 6.0 0.0010363 -0.0008288 0.0012213 6 C 6.0 -0.0000962 0.0000981 0.0024440 7 C 6.0 -0.0010342 0.0002178 -0.0013586 8 H 1.0 0.0002618 -0.0002812 0.0005349 9 H 1.0 0.0000289 0.0002051 -0.0010327 10 H 1.0 -0.0003087 -0.0000067 -0.0006742 11 H 1.0 0.0001964 -0.0001626 0.0002351 12 H 1.0 0.0000521 0.0001773 0.0007154 13 C 6.0 0.0000403 -0.0001894 -0.0006215 14 H 1.0 0.0001914 0.0003061 -0.0000291 15 H 1.0 -0.0000161 0.0000546 0.0004403 16 H 1.0 -0.0001520 -0.0002132 -0.0000978 17 H 1.0 -0.0003550 -0.0003933 0.0003602 18 H 1.0 0.0002801 0.0004126 0.0001502 MAXIMUM GRADIENT = 0.0024440 RMS GRADIENT = 0.0006489 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000470645 PREDICTED ENERGY CHANGE WAS -0.0000533552 RATIO= -0.882 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 108.450516 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02933728 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9117339415 -0.6744826843 0.0700673078 C 6.0 -0.4760030386 -0.2824061318 0.0296111693 C 6.0 0.4885998962 -1.3014721886 -0.0035331141 C 6.0 1.8440481923 -0.9886022307 -0.0334747013 C 6.0 2.2589902131 0.3434591763 -0.0264134644 C 6.0 1.3047373970 1.3595071232 0.0064526521 C 6.0 -0.0559179533 1.0504402781 0.0334512789 H 1.0 -0.7922235097 1.8653322539 0.0780290313 H 1.0 1.6246195925 2.4122757284 0.0257506293 H 1.0 3.3286660183 0.5900698658 -0.0435898768 H 1.0 2.5921994843 -1.7952731285 -0.0641757230 H 1.0 0.1659599995 -2.3524026216 -0.0167335710 C 6.0 -2.8877302324 0.4625750425 -0.0889614480 H 1.0 -2.6993959322 1.0245414220 -1.0362305936 H 1.0 -3.9315704602 0.0647049018 -0.1146098073 H 1.0 -2.8111623960 1.1757546484 0.7664302110 H 1.0 -2.1077254083 -1.1947622335 1.0491510598 H 1.0 -2.0988322037 -1.4291826633 -0.7429477073 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4888532 * 2.4819620 * 3.7703172 4.2942350 2 C 1.4888532 * 0.0000000 1.4035858 * 2.4259700 * 2.8062491 * 3 C 2.4819620 * 1.4035858 * 0.0000000 1.3914109 * 2.4167343 * 4 C 3.7703172 2.4259700 * 1.3914109 * 0.0000000 1.3952112 * 5 C 4.2942350 2.8062491 * 2.4167343 * 1.3952112 * 0.0000000 6 C 3.8061594 2.4222824 * 2.7833417 * 2.4095784 * 1.3942855 * 7 C 2.5339205 * 1.3974855 * 2.4144067 * 2.7878387 * 2.4211993 * 8 H 2.7756129 * 2.1714327 * 3.4169886 3.8868115 3.4112917 9 H 4.6942345 3.4167149 3.8837253 3.4084641 2.1645205 * 10 H 5.3920129 3.9041106 3.4125520 2.1671174 * 1.0978698 * 11 H 4.6432326 3.4221966 2.1616309 * 1.1006320 * 2.1648626 * 12 H 2.6720333 * 2.1677523 * 1.0994205 * 2.1624550 * 3.4129958 13 C 1.5069038 * 2.5269516 * 3.8103498 4.9496183 5.1484786 14 H 2.1750838 * 2.7906283 * 4.0792304 5.0696303 5.1058003 15 H 2.1587597 * 3.4759505 4.6278163 5.8714402 6.1974611 16 H 2.1719280 * 2.8499306 * 4.1973715 5.1956977 5.1988234 17 H 1.1259256 * 2.1294068 * 2.8036469 * 4.1025718 4.7530169 18 H 1.1249761 * 2.1320221 * 2.6940395 * 4.0303559 4.7588125 6 C 7 C 8 H 9 H 10 H 1 C 3.8061594 2.5339205 * 2.7756129 * 4.6942345 5.3920129 2 C 2.4222824 * 1.3974855 * 2.1714327 * 3.4167149 3.9041106 3 C 2.7833417 * 2.4144067 * 3.4169886 3.8837253 3.4125520 4 C 2.4095784 * 2.7878387 * 3.8868115 3.4084641 2.1671174 * 5 C 1.3942855 * 2.4211993 * 3.4112917 2.1645205 * 1.0978698 * 6 C 0.0000000 1.3955767 * 2.1582927 * 1.1004630 * 2.1658313 * 7 C 1.3955767 * 0.0000000 1.0991733 * 2.1630676 * 3.4166189 8 H 2.1582927 * 1.0991733 * 0.0000000 2.4785098 * 4.3154161 9 H 1.1004630 * 2.1630676 * 2.4785098 * 0.0000000 2.4957998 * 10 H 2.1658313 * 3.4166189 4.3154161 2.4957998 * 0.0000000 11 H 3.4081058 3.8884627 4.9874415 4.3183058 2.4965312 * 12 H 3.8827343 3.4104381 4.3262435 4.9831368 4.3199045 13 C 4.2884001 2.8947765 * 2.5272044 * 4.9168885 6.2178691 14 H 4.1512015 2.8518180 * 2.3634319 * 4.6637668 6.1246740 15 H 5.3953766 4.0017844 3.6242058 6.0334101 7.2795663 16 H 4.1895062 2.8538279 * 2.2417689 * 4.6640918 6.2206633 17 H 4.3882131 3.2066328 3.4695535 5.2904131 5.8252949 18 H 4.4634827 3.3052721 3.6380019 5.4047935 5.8330283 11 H 12 H 13 C 14 H 15 H 1 C 4.6432326 2.6720333 * 1.5069038 * 2.1750838 * 2.1587597 * 2 C 3.4221966 2.1677523 * 2.5269516 * 2.7906283 * 3.4759505 3 C 2.1616309 * 1.0994205 * 3.8103498 4.0792304 4.6278163 4 C 1.1006320 * 2.1624550 * 4.9496183 5.0696303 5.8714402 5 C 2.1648626 * 3.4129958 5.1484786 5.1058003 6.1974611 6 C 3.4081058 3.8827343 4.2884001 4.1512015 5.3953766 7 C 3.8884627 3.4104381 2.8947765 * 2.8518180 * 4.0017844 8 H 4.9874415 4.3262435 2.5272044 * 2.3634319 * 3.6242058 9 H 4.3183058 4.9831368 4.9168885 4.6637668 6.0334101 10 H 2.4965312 * 4.3199045 6.2178691 6.1246740 7.2795663 11 H 0.0000000 2.4898358 * 5.9268982 6.0743088 6.7839248 12 H 2.4898358 * 0.0000000 4.1538344 4.5446001 4.7583342 13 C 5.9268982 4.1538344 0.0000000 1.1174054 * 1.1173902 * 14 H 6.0743088 4.5446001 1.1174054 * 0.0000000 1.8135394 * 15 H 6.7839248 4.7583342 1.1173902 * 1.8135394 * 0.0000000 16 H 6.2219958 4.6823602 1.1163255 * 1.8124412 * 1.8072015 * 17 H 4.8671762 2.7651196 * 2.1564959 * 3.1022894 2.5033992 * 18 H 4.7540017 2.5512753 * 2.1514659 * 2.5431189 * 2.4465155 * 16 H 17 H 18 H 1 C 2.1719280 * 1.1259256 * 1.1249761 * 2 C 2.8499306 * 2.1294068 * 2.1320221 * 3 C 4.1973715 2.8036469 * 2.6940395 * 4 C 5.1956977 4.1025718 4.0303559 5 C 5.1988234 4.7530169 4.7588125 6 C 4.1895062 4.3882131 4.4634827 7 C 2.8538279 * 3.2066328 3.3052721 8 H 2.2417689 * 3.4695535 3.6380019 9 H 4.6640918 5.2904131 5.4047935 10 H 6.2206633 5.8252949 5.8330283 11 H 6.2219958 4.8671762 4.7540017 12 H 4.6823602 2.7651196 * 2.5512753 * 13 C 1.1163255 * 2.1564959 * 2.1514659 * 14 H 1.8124412 * 3.1022894 2.5431189 * 15 H 1.8072015 * 2.5033992 * 2.4465155 * 16 H 0.0000000 2.4887959 * 3.0937573 17 H 2.4887959 * 0.0000000 1.8073876 * 18 H 3.0937573 1.8073876 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 126.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 126.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7009703968 -42.7009703968 0.005255867 0.000000000 2 1 0 -42.7011575626 -0.0001871658 0.002277777 0.000000000 3 2 0 -42.7011935210 -0.0000359584 0.001072256 0.000000000 4 3 0 -42.7012012278 -0.0000077069 0.000505746 0.000000000 5 0 0 -42.7012029601 -0.0000017322 0.000462798 0.000000000 6 1 0 -42.7012034909 -0.0000005308 0.000006286 0.000000000 7 2 0 -42.7012034912 -0.0000000003 0.000002896 0.000000000 8 3 0 -42.7012034912 -0.0000000001 0.000001674 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012034912 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.13725 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 129.50% NSERCH= 14 ENERGY= -42.7012035 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001234 -0.0001392 0.0000894 2 C 6.0 0.0010931 0.0008846 0.0001761 3 C 6.0 0.0002969 -0.0012955 0.0011812 4 C 6.0 -0.0015071 0.0013548 0.0001057 5 C 6.0 0.0024885 -0.0009611 0.0000143 6 C 6.0 -0.0008615 -0.0002913 -0.0009232 7 C 6.0 -0.0015098 0.0004515 -0.0015320 8 H 1.0 0.0004271 -0.0004574 0.0008172 9 H 1.0 0.0001430 0.0003046 0.0006218 10 H 1.0 -0.0008284 -0.0001052 0.0001724 11 H 1.0 0.0003046 -0.0002405 -0.0001727 12 H 1.0 0.0000793 0.0004164 -0.0004522 13 C 6.0 -0.0000028 -0.0001625 -0.0001400 14 H 1.0 0.0000472 0.0005137 -0.0003246 15 H 1.0 -0.0000703 0.0001145 0.0003204 16 H 1.0 -0.0000864 -0.0004598 -0.0003144 17 H 1.0 -0.0000147 -0.0002009 0.0003215 18 H 1.0 -0.0001220 0.0002732 0.0000392 MAXIMUM GRADIENT = 0.0024885 RMS GRADIENT = 0.0007058 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000277223 PREDICTED ENERGY CHANGE WAS -0.0001137734 RATIO= 0.244 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 135.903256 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04842541 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9134065738 -0.6745840041 0.0669054988 C 6.0 -0.4784461598 -0.2833288455 0.0319675875 C 6.0 0.4889657015 -1.2986300368 -0.0093779934 C 6.0 1.8474456116 -0.9914380986 -0.0341378053 C 6.0 2.2544095634 0.3448466851 -0.0306306185 C 6.0 1.3057998355 1.3614549974 0.0089249258 C 6.0 -0.0524736048 1.0489794244 0.0505150264 H 1.0 -0.7923983883 1.8659481169 0.0688192120 H 1.0 1.6244788740 2.4129828177 0.0229707717 H 1.0 3.3287991760 0.5894427239 -0.0427060695 H 1.0 2.5927948840 -1.7963432045 -0.0624206887 H 1.0 0.1664237162 -2.3520230735 -0.0157520123 C 6.0 -2.8883572971 0.4641867416 -0.0843775056 H 1.0 -2.7005424036 1.0196099463 -1.0339969637 H 1.0 -3.9311888460 0.0639919446 -0.1194926145 H 1.0 -2.8098234440 1.1805548657 0.7695433827 H 1.0 -2.1062335172 -1.1923610776 1.0456688121 H 1.0 -2.1007214103 -1.4332133652 -0.7441496129 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4877542 * 2.4832731 * 3.7755285 4.2917879 2 C 1.4877542 * 0.0000000 1.4030081 * 2.4321927 * 2.8048215 * 3 C 2.4832731 * 1.4030081 * 0.0000000 1.3929995 * 2.4121068 * 4 C 3.7755285 2.4321927 * 1.3929995 * 0.0000000 1.3968855 * 5 C 4.2917879 2.8048215 * 2.4121068 * 1.3968855 * 0.0000000 6 C 3.8094759 2.4268042 * 2.7827334 * 2.4148169 * 1.3910131 * 7 C 2.5365352 * 1.3988717 * 2.4099821 * 2.7892943 * 2.4133167 * 8 H 2.7768627 * 2.1723986 * 3.4150496 3.8915334 3.4068576 9 H 4.6959166 3.4194256 3.8815598 3.4121925 2.1626079 * 10 H 5.3935609 3.9067152 3.4103642 2.1664870 * 1.1019465 * 11 H 4.6455269 3.4250026 2.1625515 * 1.0973685 * 2.1679966 * 12 H 2.6732617 * 2.1674017 * 1.1016855 * 2.1627215 * 3.4107203 13 C 1.5067230 * 2.5258637 * 3.8104407 4.9547146 5.1444321 14 H 2.1683778 * 2.7877664 * 4.0739468 5.0723000 5.1003528 15 H 2.1567763 * 3.4734715 4.6267300 5.8748476 6.1926088 16 H 2.1768793 * 2.8499638 * 4.1994150 5.2013087 5.1947226 17 H 1.1239453 * 2.1221738 * 2.8034757 * 4.1034048 4.7472767 18 H 1.1262397 * 2.1345654 * 2.6952702 * 4.0357533 4.7579168 6 C 7 C 8 H 9 H 10 H 1 C 3.8094759 2.5365352 * 2.7768627 * 4.6959166 5.3935609 2 C 2.4268042 * 1.3988717 * 2.1723986 * 3.4194256 3.9067152 3 C 2.7827334 * 2.4099821 * 3.4150496 3.8815598 3.4103642 4 C 2.4148169 * 2.7892943 * 3.8915334 3.4121925 2.1664870 * 5 C 1.3910131 * 2.4133167 * 3.4068576 2.1626079 * 1.1019465 * 6 C 0.0000000 1.3943735 * 2.1588276 * 1.0988468 * 2.1659167 * 7 C 1.3943735 * 0.0000000 1.1023890 * 2.1618126 * 3.4136300 8 H 2.1588276 * 1.1023890 * 0.0000000 2.4784359 * 4.3158051 9 H 1.0988468 * 2.1618126 * 2.4784359 * 0.0000000 2.4968620 * 10 H 2.1659167 * 3.4136300 4.3158051 2.4968620 * 0.0000000 11 H 3.4107383 3.8866516 4.9889012 4.3201103 2.4968111 * 12 H 3.8844184 3.4086838 4.3264042 4.9832425 4.3189774 13 C 4.2900757 2.8986919 * 2.5261528 * 4.9168100 6.2185577 14 H 4.1539526 2.8616948 * 2.3608273 * 4.6652415 6.1254111 15 H 5.3968465 4.0054382 3.6241569 6.0335311 7.2793833 16 H 4.1892267 2.8525939 * 2.2429405 * 4.6625408 6.2202774 17 H 4.3862041 3.1987291 3.4689556 5.2879704 5.8222818 18 H 4.4700872 3.3148291 3.6410292 5.4091419 5.8363391 11 H 12 H 13 C 14 H 15 H 1 C 4.6455269 2.6732617 * 1.5067230 * 2.1683778 * 2.1567763 * 2 C 3.4250026 2.1674017 * 2.5258637 * 2.7877664 * 3.4734715 3 C 2.1625515 * 1.1016855 * 3.8104407 4.0739468 4.6267300 4 C 1.0973685 * 2.1627215 * 4.9547146 5.0723000 5.8748476 5 C 2.1679966 * 3.4107203 5.1444321 5.1003528 6.1926088 6 C 3.4107383 3.8844184 4.2900757 4.1539526 5.3968465 7 C 3.8866516 3.4086838 2.8986919 * 2.8616948 * 4.0054382 8 H 4.9889012 4.3264042 2.5261528 * 2.3608273 * 3.6241569 9 H 4.3201103 4.9832425 4.9168100 4.6652415 6.0335311 10 H 2.4968111 * 4.3189774 6.2185577 6.1254111 7.2793833 11 H 0.0000000 2.4896255 * 5.9290393 6.0739585 6.7842809 12 H 2.4896255 * 0.0000000 4.1554102 4.5413904 4.7579743 13 C 5.9290393 4.1554102 0.0000000 1.1160405 * 1.1175359 * 14 H 6.0739585 4.5413904 1.1160405 * 0.0000000 1.8066584 * 15 H 6.7842809 4.7579743 1.1175359 * 1.8066584 * 0.0000000 16 H 6.2243370 4.6854928 1.1173772 * 1.8140020 * 1.8150918 * 17 H 4.8655446 2.7634039 * 2.1524110 * 3.0937079 2.5032950 * 18 H 4.7566493 2.5523952 * 2.1577295 * 2.5416803 * 2.4459009 * 16 H 17 H 18 H 1 C 2.1768793 * 1.1239453 * 1.1262397 * 2 C 2.8499638 * 2.1221738 * 2.1345654 * 3 C 4.1994150 2.8034757 * 2.6952702 * 4 C 5.2013087 4.1034048 4.0357533 5 C 5.1947226 4.7472767 4.7579168 6 C 4.1892267 4.3862041 4.4700872 7 C 2.8525939 * 3.1987291 3.3148291 8 H 2.2429405 * 3.4689556 3.6410292 9 H 4.6625408 5.2879704 5.4091419 10 H 6.2202774 5.8222818 5.8363391 11 H 6.2243370 4.8655446 4.7566493 12 H 4.6854928 2.7634039 * 2.5523952 * 13 C 1.1173772 * 2.1524110 * 2.1577295 * 14 H 1.8140020 * 3.0937079 2.5416803 * 15 H 1.8150918 * 2.5032950 * 2.4459009 * 16 H 0.0000000 2.4903843 * 3.1025597 17 H 2.4903843 * 0.0000000 1.8059596 * 18 H 3.1025597 1.8059596 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 133.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 133.50% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7008555416 -42.7008555416 0.006681231 0.000000000 2 1 0 -42.7010765048 -0.0002209632 0.002666532 0.000000000 3 2 0 -42.7011159475 -0.0000394427 0.001197512 0.000000000 4 3 0 -42.7011244760 -0.0000085285 0.000563306 0.000000000 5 0 0 -42.7011264692 -0.0000019932 0.000541357 0.000000000 6 1 0 -42.7011271219 -0.0000006527 0.000017865 0.000000000 7 2 0 -42.7011271226 -0.0000000008 0.000011273 0.000000000 8 3 0 -42.7011271229 -0.0000000002 0.000007108 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7011271229 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.18518 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 138.00% NSERCH= 15 ENERGY= -42.7011271 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002024 -0.0000270 -0.0007210 2 C 6.0 -0.0022906 -0.0013925 0.0002011 3 C 6.0 -0.0005151 0.0024847 -0.0006557 4 C 6.0 0.0033710 -0.0033127 0.0008819 5 C 6.0 -0.0048848 0.0025057 -0.0012887 6 C 6.0 0.0010671 0.0002332 -0.0017789 7 C 6.0 0.0037168 -0.0010026 0.0030806 8 H 1.0 -0.0009487 0.0009450 -0.0009487 9 H 1.0 -0.0002014 -0.0006661 0.0004613 10 H 1.0 0.0014991 0.0001232 0.0006839 11 H 1.0 -0.0009616 0.0008296 -0.0000413 12 H 1.0 -0.0002120 -0.0008039 0.0002194 13 C 6.0 0.0001201 0.0005581 0.0012334 14 H 1.0 -0.0002197 -0.0008664 0.0003589 15 H 1.0 0.0000651 -0.0002395 -0.0007992 16 H 1.0 0.0001999 0.0006822 0.0003448 17 H 1.0 0.0005567 0.0008658 -0.0009225 18 H 1.0 -0.0001596 -0.0009168 -0.0003093 MAXIMUM GRADIENT = 0.0048848 RMS GRADIENT = 0.0014510 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000763684 PREDICTED ENERGY CHANGE WAS -0.0001481842 RATIO= -0.515 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 64.320504 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00745717 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 16 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9123622223 -0.6742103119 0.0713458680 C 6.0 -0.4768230422 -0.2828656732 0.0361687815 C 6.0 0.4885207092 -1.3004770364 -0.0046346658 C 6.0 1.8451430516 -0.9895569606 -0.0311932607 C 6.0 2.2574872053 0.3438200677 -0.0195322638 C 6.0 1.3055406010 1.3600802846 0.0188889843 C 6.0 -0.0546317058 1.0499044067 0.0452253672 H 1.0 -0.7923657436 1.8659737939 0.0659211143 H 1.0 1.6243509936 2.4126183983 0.0187795093 H 1.0 3.3287202450 0.5900876950 -0.0527734960 H 1.0 2.5922746024 -1.7955260382 -0.0682171556 H 1.0 0.1660609140 -2.3523574418 -0.0217950700 C 6.0 -2.8878582517 0.4630026081 -0.0883421370 H 1.0 -2.6986449142 1.0216129356 -1.0366679354 H 1.0 -3.9313435482 0.0644435397 -0.1161576860 H 1.0 -2.8110212928 1.1782044205 0.7660465895 H 1.0 -2.1109504715 -1.1961809764 1.0484115990 H 1.0 -2.0965714125 -1.4284971536 -0.7432008104 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4883416 * 2.4823823 * 3.7721086 4.2932842 2 C 1.4883416 * 0.0000000 1.4032414 * 2.4280603 * 2.8057602 * 3 C 2.4823823 * 1.4032414 * 0.0000000 1.3920491 * 2.4151972 * 4 C 3.7721086 2.4280603 * 1.3920491 * 0.0000000 1.3957285 * 5 C 4.2932842 2.8057602 * 2.4151972 * 1.3957285 * 0.0000000 6 C 3.8073598 2.4241267 * 2.7832787 * 2.4113221 * 1.3930052 * 7 C 2.5346433 * 1.3980714 * 2.4128393 * 2.7882587 * 2.4183967 * 8 H 2.7761406 * 2.1720873 * 3.4164395 3.8884367 3.4096711 9 H 4.6946368 3.4177286 3.8830061 3.4096985 2.1638521 * 10 H 5.3928472 3.9053960 3.4122259 2.1671973 * 1.0996786 * 11 H 4.6441985 3.4232146 2.1621509 * 1.0996192 * 2.1659304 * 12 H 2.6729564 * 2.1678228 * 1.1003305 * 2.1625518 * 3.4122489 13 C 1.5067667 * 2.5268386 * 3.8100922 4.9512116 5.1471856 14 H 2.1729592 * 2.7909023 * 4.0761770 5.0696936 5.1046267 15 H 2.1580205 * 3.4752754 4.6271639 5.8724725 6.1958868 16 H 2.1729329 * 2.8488469 * 4.1981888 5.1975617 5.1964517 17 H 1.1254102 * 2.1281806 * 2.8066055 * 4.1059610 4.7534572 18 H 1.1253302 * 2.1315425 * 2.6915740 * 4.0294834 4.7563254 6 C 7 C 8 H 9 H 10 H 1 C 3.8073598 2.5346433 * 2.7761406 * 4.6946368 5.3928472 2 C 2.4241267 * 1.3980714 * 2.1720873 * 3.4177286 3.9053960 3 C 2.7832787 * 2.4128393 * 3.4164395 3.8830061 3.4122259 4 C 2.4113221 * 2.7882587 * 3.8884367 3.4096985 2.1671973 * 5 C 1.3930052 * 2.4183967 * 3.4096711 2.1638521 * 1.0996786 * 6 C 0.0000000 1.3953392 * 2.1585531 * 1.0997620 * 2.1659363 * 7 C 1.3953392 * 0.0000000 1.1002950 * 2.1625614 * 3.4158609 8 H 2.1585531 * 1.1002950 * 0.0000000 2.4782176 * 4.3157066 9 H 1.0997620 * 2.1625614 * 2.4782176 * 0.0000000 2.4963198 * 10 H 2.1659363 * 3.4158609 4.3157066 2.4963198 * 0.0000000 11 H 3.4089768 3.8878602 4.9880221 4.3189031 2.4967466 * 12 H 3.8835889 3.4100708 4.3267302 4.9832972 4.3198793 13 C 4.2896201 2.8964576 * 2.5265024 * 4.9165546 6.2179791 14 H 4.1547879 2.8569388 * 2.3585055 * 4.6623126 6.1223683 15 H 5.3964681 4.0032577 3.6237888 6.0330651 7.2793438 16 H 4.1877685 2.8519691 * 2.2445874 * 4.6641948 6.2219590 17 H 4.3893963 3.2062017 3.4757366 5.2949081 5.8303844 18 H 4.4644497 3.3066007 3.6344421 5.4018558 5.8296796 11 H 12 H 13 C 14 H 15 H 1 C 4.6441985 2.6729564 * 1.5067667 * 2.1729592 * 2.1580205 * 2 C 3.4232146 2.1678228 * 2.5268386 * 2.7909023 * 3.4752754 3 C 2.1621509 * 1.1003305 * 3.8100922 4.0761770 4.6271639 4 C 1.0996192 * 2.1625518 * 4.9512116 5.0696936 5.8724725 5 C 2.1659304 * 3.4122489 5.1471856 5.1046267 6.1958868 6 C 3.4089768 3.8835889 4.2896201 4.1547879 5.3964681 7 C 3.8878602 3.4100708 2.8964576 * 2.8569388 * 4.0032577 8 H 4.9880221 4.3267302 2.5265024 * 2.3585055 * 3.6237888 9 H 4.3189031 4.9832972 4.9165546 4.6623126 6.0330651 10 H 2.4967466 * 4.3198793 6.2179791 6.1223683 7.2793438 11 H 0.0000000 2.4897247 * 5.9273276 6.0719024 6.7837585 12 H 2.4897247 * 0.0000000 4.1541669 4.5409451 4.7579990 13 C 5.9273276 4.1541669 0.0000000 1.1167672 * 1.1173561 * 14 H 6.0719024 4.5409451 1.1167672 * 0.0000000 1.8119212 * 15 H 6.7837585 4.7579990 1.1173561 * 1.8119212 * 0.0000000 16 H 6.2237188 4.6849312 1.1168696 * 1.8129890 * 1.8093838 * 17 H 4.8709753 2.7689108 * 2.1560809 * 3.1002502 2.5018447 * 18 H 4.7513777 2.5482247 * 2.1523815 * 2.5400108 * 2.4471297 * 16 H 17 H 18 H 1 C 2.1729329 * 1.1254102 * 1.1253302 * 2 C 2.8488469 * 2.1281806 * 2.1315425 * 3 C 4.1981888 2.8066055 * 2.6915740 * 4 C 5.1975617 4.1059610 4.0294834 5 C 5.1964517 4.7534572 4.7563254 6 C 4.1877685 4.3893963 4.4644497 7 C 2.8519691 * 3.2062017 3.3066007 8 H 2.2445874 * 3.4757366 3.6344421 9 H 4.6641948 5.2949081 5.4018558 10 H 6.2219590 5.8303844 5.8296796 11 H 6.2237188 4.8709753 4.7513777 12 H 4.6849312 2.7689108 * 2.5482247 * 13 C 1.1168696 * 2.1560809 * 2.1523815 * 14 H 1.8129890 * 3.1002502 2.5400108 * 15 H 1.8093838 * 2.5018447 * 2.4471297 * 16 H 0.0000000 2.4914926 * 3.0956679 17 H 2.4914926 * 0.0000000 1.8066689 * 18 H 3.0956679 1.8066689 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 141.50% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 141.50% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7010251711 -42.7010251711 0.005379049 0.000000000 2 1 0 -42.7011899769 -0.0001648058 0.002593418 0.000000000 3 2 0 -42.7012222001 -0.0000322232 0.001276134 0.000000000 4 3 0 -42.7012296872 -0.0000074871 0.000636425 0.000000000 5 0 0 -42.7012315527 -0.0000018656 0.000656014 0.000000000 6 1 0 -42.7012322144 -0.0000006616 0.000009721 0.000000000 7 2 0 -42.7012322149 -0.0000000005 0.000006200 0.000000000 8 3 0 -42.7012322151 -0.0000000001 0.000003915 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012322151 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.11923 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 145.50% NSERCH= 16 ENERGY= -42.7012322 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001007 0.0001448 0.0001198 2 C 6.0 -0.0000643 -0.0002236 0.0003257 3 C 6.0 -0.0001769 0.0001654 0.0000301 4 C 6.0 0.0001921 -0.0001481 0.0002276 5 C 6.0 -0.0003966 0.0001950 0.0005844 6 C 6.0 0.0001983 -0.0000796 0.0005408 7 C 6.0 0.0001365 -0.0000266 0.0000391 8 H 1.0 -0.0000664 0.0000781 -0.0003410 9 H 1.0 -0.0000412 -0.0000927 -0.0003313 10 H 1.0 0.0002070 0.0000627 -0.0004995 11 H 1.0 -0.0000687 0.0000787 -0.0001939 12 H 1.0 -0.0000244 -0.0000952 -0.0002687 13 C 6.0 -0.0000469 -0.0000441 -0.0002282 14 H 1.0 -0.0000026 0.0000651 -0.0000133 15 H 1.0 0.0000025 0.0000098 0.0000687 16 H 1.0 0.0000260 -0.0001038 -0.0000064 17 H 1.0 0.0000770 -0.0000567 -0.0000218 18 H 1.0 -0.0000523 0.0000708 -0.0000323 MAXIMUM GRADIENT = 0.0005844 RMS GRADIENT = 0.0001944 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001050922 PREDICTED ENERGY CHANGE WAS -0.0001367544 RATIO= 0.768 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 164.170373 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01235799 TRIM/QA STEP HAS LENGTH = 0.070711 RADIUS OF STEP TAKEN= 0.07071 CURRENT TRUST RADIUS= 0.07071 BEGINNING GEOMETRY SEARCH POINT NSERCH= 17 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9123161574 -0.6742754514 0.0715947864 C 6.0 -0.4768686049 -0.2826966483 0.0237029167 C 6.0 0.4885578665 -1.3005756670 -0.0135227119 C 6.0 1.8446366402 -0.9892032478 -0.0424525917 C 6.0 2.2577010105 0.3434509493 -0.0293863660 C 6.0 1.3053273925 1.3603504797 0.0104658109 C 6.0 -0.0552709528 1.0500744438 0.0340491728 H 1.0 -0.7921540389 1.8652234607 0.0812188760 H 1.0 1.6245939286 2.4128900444 0.0258443455 H 1.0 3.3286699011 0.5899255228 -0.0399580605 H 1.0 2.5927739882 -1.7960063708 -0.0601146140 H 1.0 0.1662881807 -2.3523476555 -0.0075643348 C 6.0 -2.8878828921 0.4626821542 -0.0895746308 H 1.0 -2.6979534407 1.0234286335 -1.0362835979 H 1.0 -3.9315304087 0.0644234407 -0.1143105511 H 1.0 -2.8121769749 1.1771307314 0.7658910473 H 1.0 -2.1089333592 -1.1946882991 1.0500484481 H 1.0 -2.0979363614 -1.4297099627 -0.7413746124 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4886696 * 2.4826786 * 3.7718537 4.2936008 2 C 1.4886696 * 0.0000000 1.4033929 * 2.4275326 * 2.8058422 * 3 C 2.4826786 * 1.4033929 * 0.0000000 1.3916678 * 2.4151486 * 4 C 3.7718537 2.4275326 * 1.3916678 * 0.0000000 1.3952635 * 5 C 4.2936008 2.8058422 * 2.4151486 * 1.3952635 * 0.0000000 6 C 3.8074492 2.4240465 * 2.7835617 * 2.4112357 * 1.3938036 * 7 C 2.5344445 * 1.3979021 * 2.4132072 * 2.7882172 * 2.4193346 * 8 H 2.7755919 * 2.1716984 * 3.4163552 3.8878929 3.4102259 9 H 4.6949352 3.4179434 3.8835493 3.4098859 2.1648217 * 10 H 5.3924561 3.9048234 3.4118807 2.1670276 * 1.0990159 * 11 H 4.6445091 3.4234248 2.1622553 * 1.1004330 * 2.1657552 * 12 H 2.6725996 * 2.1675063 * 1.1000534 * 2.1624600 * 3.4120102 13 C 1.5067776 * 2.5261455 * 3.8098838 4.9504477 5.1473170 14 H 2.1741250 * 2.7861717 * 4.0744190 5.0669036 5.1024232 15 H 2.1581156 * 3.4747990 4.6271548 5.8719161 6.1960999 16 H 2.1724414 * 2.8522981 * 4.2001625 5.1992630 5.1991491 17 H 1.1255485 * 2.1327797 * 2.8087998 * 4.1068843 4.7537930 18 H 1.1251913 * 2.1281080 * 2.6900551 * 4.0282031 4.7563225 6 C 7 C 8 H 9 H 10 H 1 C 3.8074492 2.5344445 * 2.7755919 * 4.6949352 5.3924561 2 C 2.4240465 * 1.3979021 * 2.1716984 * 3.4179434 3.9048234 3 C 2.7835617 * 2.4132072 * 3.4163552 3.8835493 3.4118807 4 C 2.4112357 * 2.7882172 * 3.8878929 3.4098859 2.1670276 * 5 C 1.3938036 * 2.4193346 * 3.4102259 2.1648217 * 1.0990159 * 6 C 0.0000000 1.3957275 * 2.1585484 * 1.1000033 * 2.1656436 * 7 C 1.3957275 * 0.0000000 1.0998589 * 2.1631643 * 3.4158849 8 H 2.1585484 * 1.0998589 * 0.0000000 2.4786439 * 4.3153515 9 H 1.1000033 * 2.1631643 * 2.4786439 * 0.0000000 2.4962781 * 10 H 2.1656436 * 3.4158849 4.3153515 2.4962781 * 0.0000000 11 H 3.4095585 3.8885968 4.9882178 4.3196725 2.4969221 * 12 H 3.8835374 3.4098821 4.3260143 4.9834990 4.3195693 13 C 4.2893856 2.8955143 * 2.5275229 * 4.9172227 6.2180529 14 H 4.1515609 2.8513318 * 2.3642127 * 4.6629534 6.1237879 15 H 5.3962650 4.0023625 3.6244719 6.0336934 7.2795734 16 H 4.1902361 2.8552174 * 2.2411471 * 4.6647300 6.2212702 17 H 4.3893202 3.2076071 3.4692360 5.2917711 5.8258467 18 H 4.4645163 3.3050105 3.6384494 5.4047601 5.8325782 11 H 12 H 13 C 14 H 15 H 1 C 4.6445091 2.6725996 * 1.5067776 * 2.1741250 * 2.1581156 * 2 C 3.4234248 2.1675063 * 2.5261455 * 2.7861717 * 3.4747990 3 C 2.1622553 * 1.1000534 * 3.8098838 4.0744190 4.6271548 4 C 1.1004330 * 2.1624600 * 4.9504477 5.0669036 5.8719161 5 C 2.1657552 * 3.4120102 5.1473170 5.1024232 6.1960999 6 C 3.4095585 3.8835374 4.2893856 4.1515609 5.3962650 7 C 3.8885968 3.4098821 2.8955143 * 2.8513318 * 4.0023625 8 H 4.9882178 4.3260143 2.5275229 * 2.3642127 * 3.6244719 9 H 4.3196725 4.9834990 4.9172227 4.6629534 6.0336934 10 H 2.4969221 * 4.3195693 6.2180529 6.1237879 7.2795734 11 H 0.0000000 2.4900021 * 5.9279121 6.0740362 6.7845917 12 H 2.4900021 * 0.0000000 4.1544048 4.5451082 4.7586022 13 C 5.9279121 4.1544048 0.0000000 1.1165875 * 1.1173281 * 14 H 6.0740362 4.5451082 1.1165875 * 0.0000000 1.8142319 * 15 H 6.7845917 4.7586022 1.1173281 * 1.8142319 * 0.0000000 16 H 6.2237709 4.6825960 1.1171346 * 1.8123203 * 1.8071592 * 17 H 4.8682746 2.7632143 * 2.1569376 * 3.1015752 2.5025895 * 18 H 4.7540564 2.5527339 * 2.1517450 * 2.5426130 * 2.4469800 * 16 H 17 H 18 H 1 C 2.1724414 * 1.1255485 * 1.1251913 * 2 C 2.8522981 * 2.1327797 * 2.1281080 * 3 C 4.2001625 2.8087998 * 2.6900551 * 4 C 5.1992630 4.1068843 4.0282031 5 C 5.1991491 4.7537930 4.7563225 6 C 4.1902361 4.3893202 4.4645163 7 C 2.8552174 * 3.2076071 3.3050105 8 H 2.2411471 * 3.4692360 3.6384494 9 H 4.6647300 5.2917711 5.4047601 10 H 6.2212702 5.8258467 5.8325782 11 H 6.2237709 4.8682746 4.7540564 12 H 4.6825960 2.7632143 * 2.5527339 * 13 C 1.1171346 * 2.1569376 * 2.1517450 * 14 H 1.8123203 * 3.1015752 2.5426130 * 15 H 1.8071592 * 2.5025895 * 2.4469800 * 16 H 0.0000000 2.4901451 * 3.0947710 17 H 2.4901451 * 0.0000000 1.8068073 * 18 H 3.0947710 1.8068073 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 74.75% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 74.75% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7009793331 -42.7009793331 0.006634773 0.000000000 2 1 0 -42.7011462466 -0.0001669136 0.003253313 0.000000000 3 2 0 -42.7011871336 -0.0000408870 0.001640582 0.000000000 4 3 0 -42.7011981424 -0.0000110088 0.000843591 0.000000000 5 0 0 -42.7012012543 -0.0000031119 0.000943324 0.000000000 6 1 0 -42.7012025449 -0.0000012906 0.000004979 0.000000000 7 2 0 -42.7012025451 -0.0000000002 0.000002395 0.000000000 8 3 0 -42.7012025452 -0.0000000000 0.000001203 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012025452 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.13785 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 76.50% NSERCH= 17 ENERGY= -42.7012025 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000837 0.0000604 0.0011800 2 C 6.0 0.0001779 0.0001051 -0.0006768 3 C 6.0 0.0003001 -0.0001707 -0.0003204 4 C 6.0 -0.0006147 0.0006725 -0.0009359 5 C 6.0 0.0005973 -0.0008408 -0.0003301 6 C 6.0 0.0000584 0.0003863 0.0005336 7 C 6.0 -0.0007318 0.0000261 -0.0013512 8 H 1.0 0.0001444 -0.0001549 0.0007428 9 H 1.0 0.0000181 0.0001175 0.0000725 10 H 1.0 -0.0001915 0.0000202 0.0003890 11 H 1.0 0.0002844 -0.0002656 0.0005302 12 H 1.0 0.0000088 0.0000797 0.0005489 13 C 6.0 0.0000755 -0.0002180 -0.0011005 14 H 1.0 0.0000949 0.0002869 0.0000943 15 H 1.0 -0.0000110 0.0000530 0.0004461 16 H 1.0 -0.0000954 -0.0001634 0.0000373 17 H 1.0 -0.0003118 -0.0003517 0.0001441 18 H 1.0 0.0002803 0.0003576 -0.0000042 MAXIMUM GRADIENT = 0.0013512 RMS GRADIENT = 0.0004595 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000296699 PREDICTED ENERGY CHANGE WAS -0.0000659676 RATIO= -0.450 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 5.740863 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01035568 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 18 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9121527550 -0.6757961250 0.0688671942 C 6.0 -0.4761193720 -0.2818399880 0.0331384243 C 6.0 0.4888296704 -1.3012431197 -0.0028300973 C 6.0 1.8437424727 -0.9880413714 -0.0353668755 C 6.0 2.2595928522 0.3436439842 -0.0326570521 C 6.0 1.3043499519 1.3598152584 0.0040481608 C 6.0 -0.0559705268 1.0507505197 0.0426938624 H 1.0 -0.7919787843 1.8659342035 0.0754311338 H 1.0 1.6249832686 2.4128681980 0.0258692818 H 1.0 3.3284079698 0.5894915376 -0.0406946715 H 1.0 2.5919227404 -1.7956313066 -0.0656917533 H 1.0 0.1660884711 -2.3516409756 -0.0165022860 C 6.0 -2.8870922377 0.4632839068 -0.0835730594 H 1.0 -2.6992007707 1.0185676621 -1.0350298570 H 1.0 -3.9305861587 0.0648979499 -0.1211162964 H 1.0 -2.8106985821 1.1813590636 0.7676773321 H 1.0 -2.1110300084 -1.1948867882 1.0476615557 H 1.0 -2.0975624841 -1.4314560516 -0.7436516641 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4895200 * 2.4821444 * 3.7702932 4.2956986 2 C 1.4895200 * 0.0000000 1.4041379 * 2.4259374 * 2.8070769 * 3 C 2.4821444 * 1.4041379 * 0.0000000 1.3910222 * 2.4170531 * 4 C 3.7702932 2.4259374 * 1.3910222 * 0.0000000 1.3951074 * 5 C 4.2956986 2.8070769 * 2.4170531 * 1.3951074 * 0.0000000 6 C 3.8070730 2.4219722 * 2.7832270 * 2.4093419 * 1.3951489 * 7 C 2.5351649 * 1.3972880 * 2.4146954 * 2.7877725 * 2.4222946 * 8 H 2.7776295 * 2.1712876 * 3.4172514 3.8864482 3.4119115 9 H 4.6960651 3.4170363 3.8841076 3.4084881 2.1651428 * 10 H 5.3922568 3.9037288 3.4116735 2.1663033 * 1.0967549 * 11 H 4.6431490 3.4226034 2.1613356 * 1.1013150 * 2.1651866 * 12 H 2.6711104 * 2.1677111 * 1.0989470 * 2.1620090 * 3.4128555 13 C 1.5070661 * 2.5261871 * 3.8101081 4.9486833 5.1483273 14 H 2.1700004 * 2.7882135 * 4.0755977 5.0659786 5.1039110 15 H 2.1584242 * 3.4752500 4.6272637 5.8701708 6.1970832 16 H 2.1782437 * 2.8514486 * 4.2004621 5.1975956 5.2009765 17 H 1.1256312 * 2.1297522 * 2.8060853 * 4.1056012 4.7577841 18 H 1.1249825 * 2.1340332 * 2.6935472 * 4.0289166 4.7582871 6 C 7 C 8 H 9 H 10 H 1 C 3.8070730 2.5351649 * 2.7776295 * 4.6960651 5.3922568 2 C 2.4219722 * 1.3972880 * 2.1712876 * 3.4170363 3.9037288 3 C 2.7832270 * 2.4146954 * 3.4172514 3.8841076 3.4116735 4 C 2.4093419 * 2.7877725 * 3.8864482 3.4084881 2.1663033 * 5 C 1.3951489 * 2.4222946 * 3.4119115 2.1651428 * 1.0967549 * 6 C 0.0000000 1.3955237 * 2.1577410 * 1.1010006 * 2.1661513 * 7 C 1.3955237 * 0.0000000 1.0987740 * 2.1636204 * 3.4166843 8 H 2.1577410 * 1.0987740 * 0.0000000 2.4785679 * 4.3151336 9 H 1.1010006 * 2.1636204 * 2.4785679 * 0.0000000 2.4961548 * 10 H 2.1661513 * 3.4166843 4.3151336 2.4961548 * 0.0000000 11 H 3.4087462 3.8890842 4.9877617 4.3191230 2.4963666 * 12 H 3.8821346 3.4101440 4.3260010 4.9830430 4.3186931 13 C 4.2871475 2.8941856 * 2.5263037 * 4.9164705 6.2169293 14 H 4.1502472 2.8546787 * 2.3640324 * 4.6656349 6.1241225 15 H 5.3941666 4.0014229 3.6239783 6.0331518 7.2783694 16 H 4.1891050 2.8515235 * 2.2412223 * 4.6628497 6.2203217 17 H 4.3909511 3.2056382 3.4718516 5.2931796 5.8271786 18 H 4.4635478 3.3087439 3.6398115 5.4063239 5.8326266 11 H 12 H 13 C 14 H 15 H 1 C 4.6431490 2.6711104 * 1.5070661 * 2.1700004 * 2.1584242 * 2 C 3.4226034 2.1677111 * 2.5261871 * 2.7882135 * 3.4752500 3 C 2.1613356 * 1.0989470 * 3.8101081 4.0755977 4.6272637 4 C 1.1013150 * 2.1620090 * 4.9486833 5.0659786 5.8701708 5 C 2.1651866 * 3.4128555 5.1483273 5.1039110 6.1970832 6 C 3.4087462 3.8821346 4.2871475 4.1502472 5.3941666 7 C 3.8890842 3.4101440 2.8941856 * 2.8546787 * 4.0014229 8 H 4.9877617 4.3260010 2.5263037 * 2.3640324 * 3.6239783 9 H 4.3191230 4.9830430 4.9164705 4.6656349 6.0331518 10 H 2.4963666 * 4.3186931 6.2169293 6.1241225 7.2783694 11 H 0.0000000 2.4892244 * 5.9264342 6.0708583 6.7829023 12 H 2.4892244 * 0.0000000 4.1533376 4.5393377 4.7574518 13 C 5.9264342 4.1533376 0.0000000 1.1175479 * 1.1175869 * 14 H 6.0708583 4.5393377 1.1175479 * 0.0000000 1.8058333 * 15 H 6.7829023 4.7574518 1.1175869 * 1.8058333 * 0.0000000 16 H 6.2245717 4.6859671 1.1162863 * 1.8134735 * 1.8139977 * 17 H 4.8701349 2.7669105 * 2.1520907 * 3.0956306 2.5027752 * 18 H 4.7522126 2.5494317 * 2.1561773 * 2.5395838 * 2.4467532 * 16 H 17 H 18 H 1 C 2.1782437 * 1.1256312 * 1.1249825 * 2 C 2.8514486 * 2.1297522 * 2.1340332 * 3 C 4.2004621 2.8060853 * 2.6935472 * 4 C 5.1975956 4.1056012 4.0289166 5 C 5.2009765 4.7577841 4.7582871 6 C 4.1891050 4.3909511 4.4635478 7 C 2.8515235 * 3.2056382 3.3087439 8 H 2.2412223 * 3.4718516 3.6398115 9 H 4.6628497 5.2931796 5.4063239 10 H 6.2203217 5.8271786 5.8326266 11 H 6.2245717 4.8701349 4.7522126 12 H 4.6859671 2.7669105 * 2.5494317 * 13 C 1.1162863 * 2.1520907 * 2.1561773 * 14 H 1.8134735 * 3.0956306 2.5395838 * 15 H 1.8139977 * 2.5027752 * 2.4467532 * 16 H 0.0000000 2.4928842 * 3.1015289 17 H 2.4928842 * 0.0000000 1.8069171 * 18 H 3.1015289 1.8069171 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 78.75% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 78.75% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7009572844 -42.7009572844 0.004726824 0.000000000 2 1 0 -42.7011217281 -0.0001644437 0.002156240 0.000000000 3 2 0 -42.7011530625 -0.0000313344 0.001046680 0.000000000 4 3 0 -42.7011600168 -0.0000069543 0.000518522 0.000000000 5 0 0 -42.7011616757 -0.0000016588 0.000535597 0.000000000 6 1 0 -42.7011622387 -0.0000005630 0.000007342 0.000000000 7 2 0 -42.7011622391 -0.0000000004 0.000004435 0.000000000 8 3 0 -42.7011622392 -0.0000000001 0.000002811 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7011622392 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.16314 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 80.50% NSERCH= 18 ENERGY= -42.7011622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002486 -0.0009535 -0.0016866 2 C 6.0 0.0012147 0.0018510 0.0000180 3 C 6.0 0.0009106 -0.0020212 0.0011480 4 C 6.0 -0.0022052 0.0018389 0.0004200 5 C 6.0 0.0040140 -0.0014344 -0.0013592 6 C 6.0 -0.0017784 -0.0000936 -0.0020032 7 C 6.0 -0.0016832 0.0005551 0.0010933 8 H 1.0 0.0006023 -0.0006175 -0.0000749 9 H 1.0 0.0002975 0.0006413 0.0008746 10 H 1.0 -0.0014811 -0.0003327 0.0008701 11 H 1.0 0.0005446 -0.0005621 -0.0001489 12 H 1.0 0.0001588 0.0007112 -0.0004445 13 C 6.0 0.0002223 0.0003682 0.0026385 14 H 1.0 -0.0002681 -0.0003946 -0.0003510 15 H 1.0 -0.0000196 -0.0000277 -0.0009254 16 H 1.0 0.0000122 0.0004490 -0.0002344 17 H 1.0 -0.0002516 0.0003166 0.0000887 18 H 1.0 -0.0000414 -0.0002939 0.0000769 MAXIMUM GRADIENT = 0.0040140 RMS GRADIENT = 0.0011404 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000403059 PREDICTED ENERGY CHANGE WAS -0.0000654507 RATIO= -0.616 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 16.699074 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02357901 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 19 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9124326154 -0.6738716457 0.0675338784 C 6.0 -0.4771529683 -0.2830934415 0.0333749010 C 6.0 0.4884760779 -1.2999535446 -0.0067575716 C 6.0 1.8460165292 -0.9902178099 -0.0310617055 C 6.0 2.2563777610 0.3444447628 -0.0197185264 C 6.0 1.3056121688 1.3601705137 0.0167989600 C 6.0 -0.0539419216 1.0497132106 0.0462830332 H 1.0 -0.7925742412 1.8659148272 0.0705636238 H 1.0 1.6241307656 2.4123710192 0.0184784444 H 1.0 3.3289754681 0.5896975638 -0.0504016026 H 1.0 2.5922530127 -1.7954560896 -0.0693368773 H 1.0 0.1663695757 -2.3525194917 -0.0180829834 C 6.0 -2.8884715274 0.4632875987 -0.0881969658 H 1.0 -2.6984094338 1.0216482294 -1.0364153977 H 1.0 -3.9316486780 0.0642388132 -0.1169215919 H 1.0 -2.8111760930 1.1781774689 0.7664336892 H 1.0 -2.1072526780 -1.1923174851 1.0478106291 H 1.0 -2.0996254848 -1.4321579416 -0.7421106044 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4879187 * 2.4823095 * 3.7730274 4.2922676 2 C 1.4879187 * 0.0000000 1.4028737 * 2.4292578 * 2.8051405 * 3 C 2.4823095 * 1.4028737 * 0.0000000 1.3926389 * 2.4144751 * 4 C 3.7730274 2.4292578 * 1.3926389 * 0.0000000 1.3963700 * 5 C 4.2922676 2.8051405 * 2.4144751 * 1.3963700 * 0.0000000 6 C 3.8073237 2.4246325 * 2.7828989 * 2.4121884 * 1.3917570 * 7 C 2.5347947 * 1.3984448 * 2.4120457 * 2.7887529 * 2.4164720 * 8 H 2.7757174 * 2.1723513 * 3.4161076 3.8897278 3.4086845 9 H 4.6941006 3.4177688 3.8822290 3.4101757 2.1627562 * 10 H 5.3928540 3.9058157 3.4119090 2.1669504 * 1.1007071 * 11 H 4.6442306 3.4233089 2.1622480 * 1.0985183 * 2.1666679 * 12 H 2.6733139 * 2.1677854 * 1.1008069 * 2.1626947 * 3.4120013 13 C 1.5066636 * 2.5271172 * 3.8104366 4.9529102 5.1466773 14 H 2.1705417 * 2.7894054 * 4.0750791 5.0705176 5.1031552 15 H 2.1577916 * 3.4751646 4.6271654 5.8737268 6.1951299 16 H 2.1740025 * 2.8496231 * 4.1984119 5.1987864 5.1955026 17 H 1.1259145 * 2.1243807 * 2.8038380 * 4.1028219 4.7478971 18 H 1.1249727 * 2.1340441 * 2.6937876 * 4.0334839 4.7595096 6 C 7 C 8 H 9 H 10 H 1 C 3.8073237 2.5347947 * 2.7757174 * 4.6941006 5.3928540 2 C 2.4246325 * 1.3984448 * 2.1723513 * 3.4177688 3.9058157 3 C 2.7828989 * 2.4120457 * 3.4161076 3.8822290 3.4119090 4 C 2.4121884 * 2.7887529 * 3.8897278 3.4101757 2.1669504 * 5 C 1.3917570 * 2.4164720 * 3.4086845 2.1627562 * 1.1007071 * 6 C 0.0000000 1.3948621 * 2.1589475 * 1.0993556 * 2.1661356 * 7 C 1.3948621 * 0.0000000 1.1010687 * 2.1618366 * 3.4154198 8 H 2.1589475 * 1.1010687 * 0.0000000 2.4782636 * 4.3163104 9 H 1.0993556 * 2.1618366 * 2.4782636 * 0.0000000 2.4966735 * 10 H 2.1661356 * 3.4154198 4.3163104 2.4966735 * 0.0000000 11 H 3.4089358 3.8872489 4.9882126 4.3186550 2.4964127 * 12 H 3.8837041 3.4099659 4.3269642 4.9830298 4.3196946 13 C 4.2901936 2.8976780 * 2.5269257 * 4.9166945 6.2188468 14 H 4.1540398 2.8576620 * 2.3601687 * 4.6616805 6.1227586 15 H 5.3968714 4.0042983 3.6242207 6.0331371 7.2799172 16 H 4.1884388 2.8526234 * 2.2432056 * 4.6641846 6.2221371 17 H 4.3847265 3.2009130 3.4693192 5.2892841 5.8253089 18 H 4.4686335 3.3115057 3.6395201 5.4060391 5.8340440 11 H 12 H 13 C 14 H 15 H 1 C 4.6442306 2.6733139 * 1.5066636 * 2.1705417 * 2.1577916 * 2 C 3.4233089 2.1677854 * 2.5271172 * 2.7894054 * 3.4751646 3 C 2.1622480 * 1.1008069 * 3.8104366 4.0750791 4.6271654 4 C 1.0985183 * 2.1626947 * 4.9529102 5.0705176 5.8737268 5 C 2.1666679 * 3.4120013 5.1466773 5.1031552 6.1951299 6 C 3.4089358 3.8837041 4.2901936 4.1540398 5.3968714 7 C 3.8872489 3.4099659 2.8976780 * 2.8576620 * 4.0042983 8 H 4.9882126 4.3269642 2.5269257 * 2.3601687 * 3.6242207 9 H 4.3186550 4.9830298 4.9166945 4.6616805 6.0331371 10 H 2.4964127 * 4.3196946 6.2188468 6.1227586 7.2799172 11 H 0.0000000 2.4895496 * 5.9279524 6.0714435 6.7839533 12 H 2.4895496 * 0.0000000 4.1552063 4.5419123 4.7585968 13 C 5.9279524 4.1552063 0.0000000 1.1166953 * 1.1172661 * 14 H 6.0714435 4.5419123 1.1166953 * 0.0000000 1.8118997 * 15 H 6.7839533 4.7585968 1.1172661 * 1.8118997 * 0.0000000 16 H 6.2239903 4.6847695 1.1168866 * 1.8131416 * 1.8101477 * 17 H 4.8679717 2.7661446 * 2.1544940 * 3.0975972 2.5027896 * 18 H 4.7537705 2.5506891 * 2.1546682 * 2.5428964 * 2.4467067 * 16 H 17 H 18 H 1 C 2.1740025 * 1.1259145 * 1.1249727 * 2 C 2.8496231 * 2.1243807 * 2.1340441 * 3 C 4.1984119 2.8038380 * 2.6937876 * 4 C 5.1987864 4.1028219 4.0334839 5 C 5.1955026 4.7478971 4.7595096 6 C 4.1884388 4.3847265 4.4686335 7 C 2.8526234 * 3.2009130 3.3115057 8 H 2.2432056 * 3.4693192 3.6395201 9 H 4.6641846 5.2892841 5.4060391 10 H 6.2221371 5.8253089 5.8340440 11 H 6.2239903 4.8679717 4.7537705 12 H 4.6847695 2.7661446 * 2.5506891 * 13 C 1.1168866 * 2.1544940 * 2.1546682 * 14 H 1.8131416 * 3.0975972 2.5428964 * 15 H 1.8101477 * 2.5027896 * 2.4467067 * 16 H 0.0000000 2.4887602 * 3.0977187 17 H 2.4887602 * 0.0000000 1.8059346 * 18 H 3.0977187 1.8059346 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 82.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 82.25% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7010455139 -42.7010455139 0.005132654 0.000000000 2 1 0 -42.7011858803 -0.0001403664 0.002333417 0.000000000 3 2 0 -42.7012131806 -0.0000273003 0.001104441 0.000000000 4 3 0 -42.7012194561 -0.0000062755 0.000537542 0.000000000 5 0 0 -42.7012210222 -0.0000015661 0.000547195 0.000000000 6 1 0 -42.7012215923 -0.0000005702 0.000009412 0.000000000 7 2 0 -42.7012215928 -0.0000000005 0.000006121 0.000000000 8 3 0 -42.7012215930 -0.0000000001 0.000003877 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012215930 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.12589 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.09 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 84.50% NSERCH= 19 ENERGY= -42.7012216 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002533 0.0003784 -0.0014257 2 C 6.0 -0.0005877 -0.0009362 0.0005481 3 C 6.0 -0.0008270 0.0010337 -0.0004247 4 C 6.0 0.0015989 -0.0014837 0.0005546 5 C 6.0 -0.0023569 0.0017054 0.0007444 6 C 6.0 0.0006937 -0.0005446 -0.0001704 7 C 6.0 0.0014863 -0.0001542 0.0005831 8 H 1.0 -0.0004228 0.0004085 -0.0002690 9 H 1.0 -0.0001370 -0.0003977 -0.0002207 10 H 1.0 0.0008180 0.0000700 -0.0004156 11 H 1.0 -0.0005207 0.0004825 -0.0003378 12 H 1.0 -0.0000629 -0.0003704 0.0000608 13 C 6.0 -0.0002785 0.0000588 0.0004364 14 H 1.0 0.0001623 -0.0001862 0.0000533 15 H 1.0 0.0000468 -0.0000390 -0.0000186 16 H 1.0 0.0000185 0.0000484 0.0000123 17 H 1.0 0.0002882 0.0001355 0.0000679 18 H 1.0 -0.0001727 -0.0002091 0.0002218 MAXIMUM GRADIENT = 0.0023569 RMS GRADIENT = 0.0006936 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000593537 PREDICTED ENERGY CHANGE WAS -0.0001343864 RATIO= 0.442 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 27.547718 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00440449 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 20 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9128151572 -0.6744422737 0.0769572758 C 6.0 -0.4775468767 -0.2830511984 0.0321552183 C 6.0 0.4885488736 -1.2998943810 -0.0087222515 C 6.0 1.8453389524 -0.9898893494 -0.0393959411 C 6.0 2.2564586435 0.3437514518 -0.0301485902 C 6.0 1.3056250026 1.3608251929 0.0134169662 C 6.0 -0.0544920835 1.0495963482 0.0393107838 H 1.0 -0.7918943595 1.8657871028 0.0709252844 H 1.0 1.6246869342 2.4130273278 0.0269117420 H 1.0 3.3284138322 0.5904370770 -0.0484204737 H 1.0 2.5925931754 -1.7959241277 -0.0587205087 H 1.0 0.1659715758 -2.3520612737 -0.0158782484 C 6.0 -2.8873168100 0.4627700643 -0.0895038990 H 1.0 -2.6975861409 1.0222013654 -1.0364392861 H 1.0 -3.9310643466 0.0649785490 -0.1172701280 H 1.0 -2.8112214273 1.1773693954 0.7663707955 H 1.0 -2.1129369327 -1.2000778253 1.0498591383 H 1.0 -2.0952371381 -1.4253268875 -0.7431345450 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4883512 * 2.4829580 * 3.7731641 4.2931380 2 C 1.4883512 * 0.0000000 1.4032042 * 2.4291024 * 2.8056282 * 3 C 2.4829580 * 1.4032042 * 0.0000000 1.3920931 * 2.4140289 * 4 C 3.7731641 2.4291024 * 1.3920931 * 0.0000000 1.3956012 * 5 C 4.2931380 2.8056282 * 2.4140289 * 1.3956012 * 0.0000000 6 C 3.8085047 2.4253624 * 2.7834389 * 2.4124550 * 1.3929902 * 7 C 2.5351708 * 1.3982046 * 2.4119095 * 2.7883785 * 2.4173405 * 8 H 2.7765563 * 2.1720551 * 3.4157602 3.8887091 3.4087042 9 H 4.6956250 3.4188088 3.8830229 3.4107075 2.1643230 * 10 H 5.3931550 3.9057408 3.4117095 2.1672619 * 1.1001253 * 11 H 4.6448718 3.4238579 2.1623015 * 1.0992972 * 2.1661058 * 12 H 2.6728970 * 2.1673084 * 1.1005283 * 2.1624847 * 3.4114141 13 C 1.5068559 * 2.5254785 * 3.8091969 4.9508343 5.1454946 14 H 2.1758026 * 2.7882168 * 4.0742837 5.0676200 5.1005367 15 H 2.1581930 * 3.4742245 4.6268393 5.8724480 6.1944124 16 H 2.1706292 * 2.8491995 * 4.1983436 5.1990215 5.1971861 17 H 1.1237791 * 2.1333447 * 2.8103890 * 4.1107911 4.7583026 18 H 1.1267902 * 2.1266852 * 2.6890602 * 4.0265362 4.7513412 6 C 7 C 8 H 9 H 10 H 1 C 3.8085047 2.5351708 * 2.7765563 * 4.6956250 5.3931550 2 C 2.4253624 * 1.3982046 * 2.1720551 * 3.4188088 3.9057408 3 C 2.7834389 * 2.4119095 * 3.4157602 3.8830229 3.4117095 4 C 2.4124550 * 2.7883785 * 3.8887091 3.4107075 2.1672619 * 5 C 1.3929902 * 2.4173405 * 3.4087042 2.1643230 * 1.1001253 * 6 C 0.0000000 1.3955115 * 2.1582125 * 1.0995963 * 2.1654091 * 7 C 1.3955115 * 0.0000000 1.1004222 * 2.1630395 * 3.4150515 8 H 2.1582125 * 1.1004222 * 0.0000000 2.4781594 * 4.3148234 9 H 1.0995963 * 2.1630395 * 2.4781594 * 0.0000000 2.4960360 * 10 H 2.1654091 * 3.4150515 4.3148234 2.4960360 * 0.0000000 11 H 3.4097738 3.8876287 4.9879548 4.3196583 2.4972501 * 12 H 3.8839663 3.4092411 4.3261168 4.9835480 4.3197681 13 C 4.2892723 2.8958339 * 2.5268537 * 4.9168317 6.2171773 14 H 4.1524166 2.8537580 * 2.3599903 * 4.6633847 6.1217054 15 H 5.3962221 4.0027244 3.6239091 6.0332822 7.2787959 16 H 4.1891550 2.8538568 * 2.2439352 * 4.6637896 6.2212133 17 H 4.3953387 3.2123881 3.4789356 5.2981867 5.8327061 18 H 4.4610399 3.3018337 3.6321932 5.4003490 5.8276858 11 H 12 H 13 C 14 H 15 H 1 C 4.6448718 2.6728970 * 1.5068559 * 2.1758026 * 2.1581930 * 2 C 3.4238579 2.1673084 * 2.5254785 * 2.7882168 * 3.4742245 3 C 2.1623015 * 1.1005283 * 3.8091969 4.0742837 4.6268393 4 C 1.0992972 * 2.1624847 * 4.9508343 5.0676200 5.8724480 5 C 2.1661058 * 3.4114141 5.1454946 5.1005367 6.1944124 6 C 3.4097738 3.8839663 4.2892723 4.1524166 5.3962221 7 C 3.8876287 3.4092411 2.8958339 * 2.8537580 * 4.0027244 8 H 4.9879548 4.3261168 2.5268537 * 2.3599903 * 3.6239091 9 H 4.3196583 4.9835480 4.9168317 4.6633847 6.0332822 10 H 2.4972501 * 4.3197681 6.2171773 6.1217054 7.2787959 11 H 0.0000000 2.4899029 * 5.9272304 6.0732004 6.7841355 12 H 2.4899029 * 0.0000000 4.1534644 4.5417129 4.7579476 13 C 5.9272304 4.1534644 0.0000000 1.1160859 * 1.1173263 * 14 H 6.0732004 4.5417129 1.1160859 * 0.0000000 1.8117991 * 15 H 6.7841355 4.7579476 1.1173263 * 1.8117991 * 0.0000000 16 H 6.2227375 4.6832118 1.1175707 * 1.8130401 * 1.8089452 * 17 H 4.8709337 2.7669995 * 2.1593692 * 3.1037043 2.5036265 * 18 H 4.7520015 2.5496673 * 2.1493100 * 2.5375671 * 2.4460127 * 16 H 17 H 18 H 1 C 2.1706292 * 1.1237791 * 1.1267902 * 2 C 2.8491995 * 2.1333447 * 2.1266852 * 3 C 4.1983436 2.8103890 * 2.6890602 * 4 C 5.1990215 4.1107911 4.0265362 5 C 5.1971861 4.7583026 4.7513412 6 C 4.1891550 4.3953387 4.4610399 7 C 2.8538568 * 3.2123881 3.3018337 8 H 2.2439352 * 3.4789356 3.6321932 9 H 4.6637896 5.2981867 5.4003490 10 H 6.2212133 5.8327061 5.8276858 11 H 6.2227375 4.8709337 4.7520015 12 H 4.6832118 2.7669995 * 2.5496673 * 13 C 1.1175707 * 2.1593692 * 2.1493100 * 14 H 1.8130401 * 3.1037043 2.5375671 * 15 H 1.8089452 * 2.5036265 * 2.4460127 * 16 H 0.0000000 2.4940373 * 3.0927767 17 H 2.4940373 * 0.0000000 1.8071737 * 18 H 3.0927767 1.8071737 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 5451 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 86.25% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 86.25% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -42.7010584225 -42.7010584225 0.004457289 0.000000000 2 1 0 -42.7011734033 -0.0001149808 0.002098105 0.000000000 3 2 0 -42.7011971896 -0.0000237862 0.001022519 0.000000000 4 3 0 -42.7012029333 -0.0000057437 0.000510628 0.000000000 5 0 0 -42.7012044312 -0.0000014979 0.000543328 0.000000000 6 1 0 -42.7012050035 -0.0000005723 0.000005317 0.000000000 7 2 0 -42.7012050038 -0.0000000003 0.000002777 0.000000000 8 3 0 -42.7012050038 -0.0000000001 0.000001433 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -42.7012050038 AFTER 8 ITERATIONS HEAT OF FORMATION IS 9.13630 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.08 TOTAL CPU TIME = 3.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 88.25% NSERCH= 20 ENERGY= -42.7012050 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000642 0.0002178 0.0036350 2 C 6.0 -0.0006968 -0.0005233 -0.0004823 3 C 6.0 0.0000508 0.0007562 0.0000731 4 C 6.0 0.0007173 -0.0005623 -0.0007338 5 C 6.0 -0.0012952 -0.0001352 -0.0007298 6 C 6.0 0.0006330 0.0005969 0.0006795 7 C 6.0 0.0003732 -0.0003795 -0.0006782 8 H 1.0 -0.0000589 0.0001252 0.0000228 9 H 1.0 -0.0000470 -0.0001249 0.0001179 10 H 1.0 0.0004324 0.0001617 0.0002259 11 H 1.0 -0.0001676 0.0001773 0.0005881 12 H 1.0 -0.0000743 -0.0001570 -0.0000517 13 C 6.0 0.0002140 -0.0002021 -0.0021117 14 H 1.0 -0.0002767 0.0001868 0.0002679 15 H 1.0 0.0000210 0.0000620 0.0001963 16 H 1.0 0.0001756 -0.0001488 0.0003307 17 H 1.0 -0.0000861 -0.0002555 -0.0006263 18 H 1.0 0.0001493 0.0002046 -0.0007234 MAXIMUM GRADIENT = 0.0036350 RMS GRADIENT = 0.0007089 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000165891 PREDICTED ENERGY CHANGE WAS -0.0000500227 RATIO= -0.332 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 31.593743 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00258462 TRIM/QA STEP HAS LENGTH = 0.050000 RADIUS OF STEP TAKEN= 0.05000 CURRENT TRUST RADIUS= 0.05000 ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN ***** UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART **** THE GEOMETRY SEARCH IS NOT CONVERGED! **** THE NEXT PREDICTED SET OF COORDINATES FOLLOWS. THEIR ENERGY AND GRADIENT IS UNKNOWN. YOU MAY PREFER TO RESTART WITH SOME OTHER COORDINATES THAN THESE. YOU SHOULD RESTART "OPTIMIZE" RUNS WITH THE COORDINATES WHOSE ENERGY IS LOWEST. RESTART "SADPOINT" RUNS WITH THE COORDINATES WHOSE RMS GRADIENT IS SMALLEST. THESE ARE NOT ALWAYS THE LAST POINT COMPUTED! COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -1.9122692049 -0.6746879884 0.0703329447 C 6.0 -0.4765919567 -0.2826325383 0.0306206066 C 6.0 0.4885100339 -1.3009417267 -0.0081623975 C 6.0 1.8442793458 -0.9888797223 -0.0377123947 C 6.0 2.2583288136 0.3434857773 -0.0238315163 C 6.0 1.3050874987 1.3599872674 0.0117543253 C 6.0 -0.0553704079 1.0501357120 0.0410292105 H 1.0 -0.7922576153 1.8655154844 0.0798156375 H 1.0 1.6242638116 2.4127748534 0.0157243677 H 1.0 3.3287776381 0.5899814976 -0.0381026407 H 1.0 2.5921521897 -1.7954570794 -0.0714872374 H 1.0 0.1660943543 -2.3524254381 -0.0130271120 C 6.0 -2.8875189202 0.4628695662 -0.0887406615 H 1.0 -2.6968833370 1.0222243687 -1.0365219569 H 1.0 -3.9310462052 0.0644230482 -0.1181435438 H 1.0 -2.8127422111 1.1781562029 0.7656366221 H 1.0 -2.1093775195 -1.1932266161 1.0501450915 H 1.0 -2.0979105907 -1.4312261111 -0.7410560127 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 C 4 C 5 C 1 C 0.0000000 1.4887759 * 2.4823570 * 3.7712130 4.2941160 2 C 1.4887759 * 0.0000000 1.4035240 * 2.4269112 * 2.8062040 * 3 C 2.4823570 * 1.4035240 * 0.0000000 1.3915338 * 2.4159151 * 4 C 3.7712130 2.4269112 * 1.3915338 * 0.0000000 1.3952876 * 5 C 4.2941160 2.8062040 * 2.4159151 * 1.3952876 * 0.0000000 6 C 3.8071931 2.4234144 * 2.7834760 * 2.4104670 * 1.3939909 * 7 C 2.5345510 * 1.3977865 * 2.4136675 * 2.7879120 * 2.4200754 * 8 H 2.7761753 * 2.1717746 * 3.4168051 3.8875072 3.4107763 9 H 4.6949414 3.4174607 3.8835806 3.4091812 2.1646155 * 10 H 5.3925615 3.9047427 3.4122730 2.1671498 * 1.0985556 * 11 H 4.6439260 3.4229015 2.1619125 * 1.1004642 * 2.1653604 * 12 H 2.6723299 * 2.1677162 * 1.0998152 * 2.1624456 * 3.4125502 13 C 1.5068024 * 2.5263787 * 3.8098681 4.9497570 5.1476417 14 H 2.1726156 * 2.7876762 * 4.0744760 5.0659963 5.1029752 15 H 2.1580707 * 3.4750299 4.6269638 5.8711414 6.1963807 16 H 2.1742425 * 2.8516224 * 4.2003521 5.1989676 5.1995861 17 H 1.1259511 * 2.1294601 * 2.8072472 * 4.1056783 4.7530800 18 H 1.1247954 * 2.1315314 * 2.6914083 * 4.0287993 4.7582386 6 C 7 C 8 H 9 H 10 H 1 C 3.8071931 2.5345510 * 2.7761753 * 4.6949414 5.3925615 2 C 2.4234144 * 1.3977865 * 2.1717746 * 3.4174607 3.9047427 3 C 2.7834760 * 2.4136675 * 3.4168051 3.8835806 3.4122730 4 C 2.4104670 * 2.7879120 * 3.8875072 3.4091812 2.1671498 * 5 C 1.3939909 * 2.4200754 * 3.4107763 2.1646155 * 1.0985556 * 6 C 0.0000000 1.3956041 * 2.1584827 * 1.1001141 * 2.1658062 * 7 C 1.3956041 * 0.0000000 1.0997051 * 2.1630064 * 3.4162058 8 H 2.1584827 * 1.0997051 * 0.0000000 2.4785432 * 4.3155328 9 H 1.1001141 * 2.1630064 * 2.4785432 * 0.0000000 2.4961651 * 10 H 2.1658062 * 3.4162058 4.3155328 2.4961651 * 0.0000000 11 H 3.4088552 3.8883717 4.9879698 4.3189848 2.4968077 * 12 H 3.8832882 3.4101893 4.3264401 4.9833943 4.3198325 13 C 4.2886907 2.8953043 * 2.5270431 * 4.9162208 6.2178022 14 H 4.1507514 2.8529785 * 2.3632496 * 4.6597388 6.1230928 15 H 5.3955960 4.0022279 3.6242400 6.0327561 7.2792624 16 H 4.1902175 2.8538648 * 2.2416894 * 4.6662270 6.2217532 17 H 4.3881349 3.2046739 3.4687530 5.2927640 5.8256026 18 H 4.4651978 3.3076856 3.6396518 5.4040394 5.8333840 11 H 12 H 13 C 14 H 15 H 1 C 4.6439260 2.6723299 * 1.5068024 * 2.1726156 * 2.1580707 * 2 C 3.4229015 2.1677162 * 2.5263787 * 2.7876762 * 3.4750299 3 C 2.1619125 * 1.0998152 * 3.8098681 4.0744760 4.6269638 4 C 1.1004642 * 2.1624456 * 4.9497570 5.0659963 5.8711414 5 C 2.1653604 * 3.4125502 5.1476417 5.1029752 6.1963807 6 C 3.4088552 3.8832882 4.2886907 4.1507514 5.3955960 7 C 3.8883717 3.4101893 2.8953043 * 2.8529785 * 4.0022279 8 H 4.9879698 4.3264401 2.5270431 * 2.3632496 * 3.6242400 9 H 4.3189848 4.9833943 4.9162208 4.6597388 6.0327561 10 H 2.4968077 * 4.3198325 6.2178022 6.1230928 7.2792624 11 H 0.0000000 2.4898570 * 5.9268147 6.0699685 6.7833213 12 H 2.4898570 * 0.0000000 4.1540550 4.5422950 4.7580213 13 C 5.9268147 4.1540550 0.0000000 1.1169195 * 1.1173958 * 14 H 6.0699685 4.5422950 1.1169195 * 0.0000000 1.8121700 * 15 H 6.7833213 4.7580213 1.1173958 * 1.8121700 * 0.0000000 16 H 6.2254346 4.6845268 1.1167753 * 1.8125986 * 1.8088872 * 17 H 4.8708441 2.7661976 * 2.1552771 * 3.0996073 2.5030098 * 18 H 4.7515971 2.5503632 * 2.1532754 * 2.5427323 * 2.4465021 * 16 H 17 H 18 H 1 C 2.1742425 * 1.1259511 * 1.1247954 * 2 C 2.8516224 * 2.1294601 * 2.1315314 * 3 C 4.2003521 2.8072472 * 2.6914083 * 4 C 5.1989676 4.1056783 4.0287993 5 C 5.1995861 4.7530800 4.7582386 6 C 4.1902175 4.3881349 4.4651978 7 C 2.8538648 * 3.2046739 3.3076856 8 H 2.2416894 * 3.4687530 3.6396518 9 H 4.6662270 5.2927640 5.4040394 10 H 6.2217532 5.8256026 5.8333840 11 H 6.2254346 4.8708441 4.7515971 12 H 4.6845268 2.7661976 * 2.5503632 * 13 C 1.1167753 * 2.1552771 * 2.1532754 * 14 H 1.8125986 * 3.0996073 2.5427323 * 15 H 1.8088872 * 2.5030098 * 2.4465021 * 16 H 0.0000000 2.4898039 * 3.0967698 17 H 2.4898039 * 0.0000000 1.8069800 * 18 H 3.0967698 1.8069800 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 155.0839629455 ELECTRONIC ENERGY = 0.0000000000 TOTAL ENERGY = 0.0000000000 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -1.4527 -1.2790 -1.1538 -1.0981 -0.9147 A A A A A 1 C 1 S -0.229468 -0.506396 0.020858 -0.195034 -0.350767 2 C 1 X -0.063290 -0.001344 0.044071 0.185622 -0.164730 3 C 1 Y -0.034140 -0.078091 -0.048436 -0.058774 0.137122 4 C 1 Z 0.004644 0.011100 0.000699 0.010111 -0.016084 5 C 2 S -0.432234 -0.275111 0.071653 0.352640 -0.172187 6 C 2 X -0.066674 0.162137 0.047953 0.118869 0.181049 7 C 2 Y -0.016988 0.018677 -0.209502 0.034291 0.169330 8 C 2 Z 0.001525 -0.002947 -0.003704 0.000356 -0.009393 9 C 3 S -0.370671 0.023085 0.465611 0.194432 0.120506 10 C 3 X -0.010813 0.137044 0.076946 -0.134138 0.198997 11 C 3 Y -0.110819 0.002196 -0.003698 0.063395 -0.024452 12 C 3 Z -0.001470 -0.003281 -0.001823 0.005056 -0.007189 13 C 4 S -0.336563 0.272252 0.390276 -0.239325 0.192723 14 C 4 X 0.079620 0.012172 -0.106969 -0.119427 -0.102587 15 C 4 Y -0.075861 0.080890 -0.074182 -0.102234 -0.131842 16 C 4 Z -0.003427 0.001174 0.002013 0.001371 0.000475 17 C 5 S -0.328947 0.346991 -0.068838 -0.399642 -0.285893 18 C 5 X 0.105568 -0.059200 0.048978 -0.015591 -0.041318 19 C 5 Y 0.023926 -0.018491 -0.197850 0.043115 -0.118651 20 C 5 Z -0.002682 0.001645 -0.004445 0.000642 -0.001428 21 C 6 S -0.337882 0.247635 -0.458903 -0.065058 -0.073993 22 C 6 X 0.038785 0.056567 0.082090 -0.182096 -0.221968 23 C 6 Y 0.102945 -0.067893 -0.003047 0.046707 0.046553 24 C 6 Z 0.000954 -0.002592 -0.001748 0.005589 0.005621 25 C 7 S -0.374153 -0.023031 -0.398679 0.310092 0.267981 26 C 7 X -0.056290 0.130115 -0.101294 -0.028808 -0.001318 27 C 7 Y 0.094968 0.054966 -0.074478 -0.089470 0.062395 28 C 7 Z 0.002603 -0.001771 0.001233 0.000955 -0.001565 29 H 8 S -0.103119 -0.039233 -0.151191 0.086780 0.147976 30 H 9 S -0.085732 0.074107 -0.168598 -0.029354 -0.040575 31 H 10 S -0.082791 0.106828 -0.025123 -0.158573 -0.150665 32 H 11 S -0.085235 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-0.008986 0.001128 0.002338 0.028112 25 C 7 S -0.236967 -0.149413 0.064096 0.216720 0.076820 26 C 7 X 0.236964 -0.089018 -0.267738 0.037369 -0.234234 27 C 7 Y 0.132788 -0.256141 0.199656 0.236887 -0.107078 28 C 7 Z -0.004787 -0.005215 0.007333 0.002577 0.072279 29 H 8 S -0.128278 -0.126609 0.254202 0.210591 0.098154 30 H 9 S 0.221704 -0.108591 0.191521 -0.246681 -0.142322 31 H 10 S -0.082305 0.137501 0.292676 0.205558 0.065195 32 H 11 S -0.135031 -0.204668 0.170098 -0.192777 -0.168919 33 H 12 S 0.224327 -0.037811 0.253363 0.209034 0.122856 34 C 13 S 0.118287 0.225075 0.008063 -0.014564 -0.043173 35 C 13 X -0.068034 -0.099095 0.052776 -0.149455 0.133832 36 C 13 Y -0.004846 0.162636 0.162413 -0.090757 -0.087986 37 C 13 Z -0.005898 -0.026597 -0.015982 0.001281 0.230345 38 H 14 S 0.038578 0.145017 0.081459 -0.052330 -0.177232 39 H 15 S 0.085373 0.116610 -0.067859 0.118683 -0.096295 40 H 16 S 0.036188 0.137784 0.078015 -0.046832 0.079863 41 H 17 S 0.019132 -0.194919 -0.105067 0.120415 0.170387 42 H 18 S 0.035265 -0.187204 -0.097367 0.152194 -0.146016 11 12 13 14 15 -0.5671 -0.5348 -0.5158 -0.4873 -0.4826 A A A A A 1 C 1 S 0.035524 0.022516 0.014331 -0.027697 0.039203 2 C 1 X -0.074494 0.239868 -0.135152 0.154882 -0.192288 3 C 1 Y 0.031230 0.117063 -0.040399 -0.274075 0.352564 4 C 1 Z -0.479072 0.000193 -0.015096 0.003842 -0.044997 5 C 2 S -0.069059 -0.085528 0.009182 0.008513 -0.022068 6 C 2 X -0.042788 -0.253521 0.159964 -0.073172 0.101983 7 C 2 Y 0.161428 -0.209342 -0.052500 0.013120 -0.014425 8 C 2 Z -0.251252 0.001157 -0.022872 0.277741 0.190735 9 C 3 S 0.044162 0.031224 0.051707 -0.043472 0.062673 10 C 3 X 0.148124 0.014795 0.167687 0.082535 -0.057888 11 C 3 Y -0.106451 -0.013927 0.404329 -0.010194 0.010840 12 C 3 Z -0.144765 -0.003721 -0.012412 0.282349 0.221203 13 C 4 S -0.045673 0.007272 0.031206 0.027865 -0.041196 14 C 4 X -0.165123 -0.153585 -0.280495 -0.045415 0.032947 15 C 4 Y -0.043936 0.333997 0.159587 -0.037718 0.053996 16 C 4 Z -0.078298 0.003604 -0.002996 0.290807 0.235662 17 C 5 S 0.048081 0.049270 -0.012432 0.003772 -0.001365 18 C 5 X -0.041516 -0.285914 0.176816 -0.116640 0.187579 19 C 5 Y 0.143732 -0.187110 -0.069022 0.074368 -0.108788 20 C 5 Z -0.059700 -0.000346 -0.014978 0.293343 0.233823 21 C 6 S -0.042120 -0.008130 -0.056889 -0.007251 0.002357 22 C 6 X 0.106950 -0.041382 0.145265 0.141576 -0.178769 23 C 6 Y -0.124891 -0.080701 0.413451 -0.066216 0.085111 24 C 6 Z -0.087901 -0.005022 -0.004985 0.279181 0.237971 25 C 7 S 0.046657 -0.041194 -0.024917 0.021083 -0.023340 26 C 7 X -0.117171 -0.051981 -0.263451 -0.145000 0.202183 27 C 7 Y -0.055739 0.320930 0.151286 0.029276 -0.041708 28 C 7 Z -0.141183 0.000885 -0.003047 0.277392 0.206091 29 H 8 S 0.043418 0.207811 0.207814 0.110809 -0.144088 30 H 9 S -0.088208 -0.073194 0.314789 -0.020301 0.028788 31 H 10 S 0.020893 -0.218000 0.117515 -0.083664 0.130526 32 H 11 S -0.082152 -0.264451 -0.226537 0.010109 -0.044782 33 H 12 S 0.068770 0.020197 -0.313741 -0.033331 0.034284 34 C 13 S -0.025183 -0.003835 -0.018905 -0.027228 0.043117 35 C 13 X 0.125914 0.259193 -0.013611 -0.272442 0.398764 36 C 13 Y -0.117932 0.278175 -0.105328 0.123880 -0.202932 37 C 13 Z -0.374819 -0.002652 0.003642 -0.312869 -0.145240 38 H 14 S 0.199733 0.147217 -0.048759 0.225091 0.089528 39 H 15 S -0.062575 -0.271073 0.031063 0.174245 -0.235153 40 H 16 S -0.275451 0.156426 -0.052804 -0.156748 -0.167473 41 H 17 S -0.290606 -0.064712 0.026959 0.072657 -0.122371 42 H 18 S 0.270155 -0.080802 0.046645 0.114635 -0.125164 16 17 18 19 20 -0.4604 -0.4391 -0.4317 -0.4272 -0.3530 A A A A A 1 C 1 S 0.038488 -0.003846 -0.031625 0.009489 -0.000489 2 C 1 X 0.006915 -0.059641 -0.343314 0.053160 -0.001379 3 C 1 Y -0.262991 -0.045795 -0.084346 0.244606 0.001008 4 C 1 Z 0.053736 -0.406610 0.103700 0.064640 0.002405 5 C 2 S -0.054387 -0.004233 -0.041117 0.027341 -0.000392 6 C 2 X 0.141618 0.074514 0.360470 -0.054348 0.003276 7 C 2 Y -0.049602 -0.073404 -0.020476 -0.341257 -0.002735 8 C 2 Z -0.007816 -0.068999 0.007349 0.015390 0.036687 9 C 3 S -0.009263 -0.008124 0.008663 0.007507 -0.000039 10 C 3 X 0.137327 -0.057337 -0.311949 -0.038199 -0.014657 11 C 3 Y 0.205437 0.084324 0.054809 0.269984 0.008822 12 C 3 Z -0.014343 0.070779 0.002880 0.000269 -0.484937 13 C 4 S -0.018839 0.005703 0.004559 0.008010 0.001118 14 C 4 X -0.110998 0.061744 0.299971 -0.000458 -0.010132 15 C 4 Y -0.234898 -0.085610 -0.020130 -0.258513 0.003121 16 C 4 Z -0.023203 0.188143 -0.037919 -0.032742 -0.515156 17 C 5 S -0.011719 -0.005522 -0.018406 0.009803 -0.000120 18 C 5 X 0.242320 -0.050418 -0.258045 -0.024596 -0.001230 19 C 5 Y 0.200980 0.082377 0.027840 0.274264 0.002778 20 C 5 Z -0.031585 0.250304 -0.039057 -0.039600 -0.027002 21 C 6 S -0.025724 -0.002661 0.001953 -0.009176 0.000637 22 C 6 X -0.127410 0.072464 0.285964 -0.005929 0.012357 23 C 6 Y -0.109045 -0.080453 -0.016421 -0.277068 -0.012105 24 C 6 Z -0.028002 0.206331 -0.048195 -0.044686 0.482454 25 C 7 S 0.022510 0.003288 -0.000332 0.001412 -0.000772 26 C 7 X 0.178126 -0.053547 -0.265078 0.006862 0.012067 27 C 7 Y -0.016780 0.059618 -0.002814 0.347091 -0.006228 28 C 7 Z -0.026925 0.100287 -0.013400 -0.009580 0.512948 29 H 8 S -0.066788 0.088824 0.183978 0.225308 0.002038 30 H 9 S -0.144690 -0.052483 0.065180 -0.267000 -0.002172 31 H 10 S 0.244069 -0.037002 -0.248758 0.044510 -0.000232 32 H 11 S 0.073933 0.099445 0.214255 0.191391 0.001979 33 H 12 S -0.207776 -0.062386 0.048385 -0.246989 -0.001350 34 C 13 S -0.013903 0.001192 0.003712 0.022755 0.001493 35 C 13 X 0.201553 0.045331 0.243541 -0.020597 0.004140 36 C 13 Y 0.419566 0.032729 0.017186 -0.254902 0.000224 37 C 13 Z -0.068016 0.419703 -0.100177 -0.060380 -0.017815 38 H 14 S 0.261366 -0.312091 0.143343 -0.057475 0.011409 39 H 15 S -0.312174 -0.060590 -0.220841 0.123086 -0.003285 40 H 16 S 0.196309 0.334889 -0.032240 -0.183368 -0.008465 41 H 17 S 0.171978 -0.305086 0.162335 -0.063989 -0.001655 42 H 18 S 0.138275 0.311542 0.016676 -0.214284 0.001898 21 22 23 24 25 -0.3418 0.0198 0.0228 0.1083 0.1393 A A A A A 1 C 1 S 0.001028 0.000748 -0.000338 0.001013 0.143038 2 C 1 X 0.003812 -0.003181 -0.000772 0.007065 0.299795 3 C 1 Y 0.008360 0.000577 0.002046 0.005313 0.381357 4 C 1 Z 0.172607 -0.026374 0.001288 0.122145 0.025064 5 C 2 S 0.000647 0.000680 0.000116 -0.003751 -0.257935 6 C 2 X -0.018489 -0.017853 -0.002402 0.011067 0.241909 7 C 2 Y 0.005219 0.007534 0.002305 -0.003010 0.228370 8 C 2 Z -0.543835 -0.572629 -0.070901 0.355606 -0.020599 9 C 3 S 0.001369 0.000824 0.000638 0.001202 0.126813 10 C 3 X -0.009902 0.009408 -0.012119 -0.010098 0.046542 11 C 3 Y 0.004110 -0.005753 0.007272 0.009284 0.230478 12 C 3 Z -0.334139 0.346507 -0.464665 -0.383521 0.014481 13 C 4 S -0.000832 -0.001276 -0.001837 -0.004315 -0.142117 14 C 4 X 0.004924 0.004296 0.011404 0.007364 0.087993 15 C 4 Y -0.001943 -0.002664 -0.004779 -0.002637 0.153480 16 C 4 Z 0.218322 0.210048 0.532023 0.411481 -0.010346 17 C 5 S -0.000637 0.001862 0.000854 0.002147 0.031938 18 C 5 X 0.012685 -0.013441 -0.002099 -0.010310 0.062182 19 C 5 Y -0.009596 0.009330 0.001303 0.007416 0.075988 20 C 5 Z 0.538264 -0.558671 -0.065804 -0.421942 0.007611 21 C 6 S 0.000511 0.000227 -0.000576 -0.002151 -0.060173 22 C 6 X 0.005404 0.006627 -0.012187 0.009199 0.074750 23 C 6 Y -0.006529 -0.006406 0.010001 -0.007687 0.070309 24 C 6 Z 0.275586 0.337458 -0.459401 0.413854 -0.008153 25 C 7 S -0.000157 -0.000656 -0.001172 0.001151 0.017690 26 C 7 X -0.006521 0.005431 0.013007 -0.009372 0.089018 27 C 7 Y 0.007848 -0.003190 -0.007384 0.006388 0.079359 28 C 7 Z -0.290713 0.233875 0.528427 -0.388442 0.009802 29 H 8 S 0.000698 0.000100 -0.000168 -0.001121 -0.016795 30 H 9 S -0.001285 -0.000102 -0.000324 0.002212 -0.037850 31 H 10 S 0.000520 -0.000928 -0.000296 -0.001185 -0.113242 32 H 11 S -0.000055 0.000965 0.002355 0.006545 0.185705 33 H 12 S 0.000546 -0.000387 0.000406 0.001308 0.131267 34 C 13 S -0.007891 -0.008464 -0.000439 0.006948 -0.089324 35 C 13 X -0.018053 -0.009993 -0.001637 0.008614 0.113900 36 C 13 Y 0.007555 0.011575 0.002437 -0.007353 0.339894 37 C 13 Z -0.031139 0.000497 -0.008646 0.034373 0.005285 38 H 14 S 0.040689 -0.001992 0.000704 0.032366 -0.122422 39 H 15 S 0.012347 0.003709 -0.000903 0.000985 0.315454 40 H 16 S -0.041235 0.003437 0.000032 -0.034535 -0.168988 41 H 17 S 0.181283 0.120472 0.017027 -0.144751 0.102821 42 H 18 S -0.161641 -0.103638 -0.012686 0.128374 0.216412 26 27 28 29 30 0.1457 0.1493 0.1501 0.1541 0.1595 A A A A A 1 C 1 S -0.101153 -0.045645 -0.066677 0.016248 0.134377 2 C 1 X -0.315045 -0.052582 0.053345 -0.041818 0.232723 3 C 1 Y 0.123628 0.023981 0.005995 -0.011814 -0.312889 4 C 1 Z 0.174603 -0.405958 0.114002 -0.008330 0.061849 5 C 2 S 0.166742 0.093284 0.221151 0.018323 -0.086563 6 C 2 X -0.243241 -0.002593 0.198136 -0.044453 0.111518 7 C 2 Y 0.211149 0.117715 0.001298 0.006933 -0.028745 8 C 2 Z -0.049211 0.146867 -0.044608 0.004562 -0.028824 9 C 3 S -0.016739 -0.075585 -0.240550 0.210729 -0.198185 10 C 3 X -0.117593 0.013067 0.177069 0.082365 0.079887 11 C 3 Y 0.175202 0.122037 0.003363 -0.098854 0.226819 12 C 3 Z 0.041209 -0.078506 0.015228 -0.005773 0.013237 13 C 4 S 0.030043 0.056399 0.254393 -0.008581 0.006983 14 C 4 X -0.112888 0.000613 0.192797 0.211182 -0.101365 15 C 4 Y 0.160789 0.106406 -0.042622 -0.077483 0.226316 16 C 4 Z -0.018004 0.048989 -0.013287 -0.004192 -0.002796 17 C 5 S -0.045889 -0.061774 -0.177923 0.273534 0.021758 18 C 5 X -0.105359 0.008730 0.198548 0.314884 0.008981 19 C 5 Y 0.134441 0.096842 0.023186 0.094763 0.240593 20 C 5 Z 0.021486 -0.036342 0.002267 -0.005899 0.009619 21 C 6 S 0.138699 0.100982 0.229352 -0.007542 -0.188886 22 C 6 X -0.132983 0.003861 0.171210 0.154204 0.090464 23 C 6 Y 0.208209 0.135597 0.054293 0.215876 0.145933 24 C 6 Z -0.013222 0.052572 -0.014597 0.001843 -0.006508 25 C 7 S -0.096482 -0.085741 -0.222489 0.219808 0.180976 26 C 7 X -0.161576 -0.007144 0.181207 0.024812 0.104764 27 C 7 Y 0.270924 0.131475 0.003817 0.164524 0.050617 28 C 7 Z 0.042055 -0.082717 0.016952 0.000353 0.012474 29 H 8 S -0.227214 -0.026676 0.312096 -0.285510 -0.119618 30 H 9 S -0.285187 -0.218163 -0.298744 -0.233325 -0.003088 31 H 10 S 0.115988 0.023526 -0.041483 -0.545603 -0.077232 32 H 11 S 0.170064 0.028711 -0.380235 -0.183470 0.214415 33 H 12 S 0.150028 0.187384 0.259113 -0.242739 0.382940 34 C 13 S -0.032611 -0.010330 0.017513 0.014509 0.036621 35 C 13 X -0.221846 -0.038968 0.079619 -0.102415 0.057096 36 C 13 Y 0.094016 -0.012566 -0.033002 -0.036401 -0.310728 37 C 13 Z 0.153299 -0.407589 0.111319 0.004877 0.083788 38 H 14 S 0.156547 -0.322359 0.073117 0.037734 0.180671 39 H 15 S -0.148641 -0.042766 0.048844 -0.112803 -0.072547 40 H 16 S -0.127169 0.326901 -0.096243 0.029978 0.102693 41 H 17 S -0.070888 0.372250 -0.037502 -0.015799 -0.243084 42 H 18 S 0.231110 -0.245812 0.134993 -0.026676 -0.216444 31 0.1650 A 1 C 1 S -0.288948 2 C 1 X 0.166216 3 C 1 Y -0.213824 4 C 1 Z 0.010063 5 C 2 S -0.015908 6 C 2 X -0.043394 7 C 2 Y -0.092365 8 C 2 Z -0.002986 9 C 3 S -0.068970 10 C 3 X -0.162934 11 C 3 Y -0.093887 12 C 3 Z 0.003253 13 C 4 S 0.192205 14 C 4 X -0.069751 15 C 4 Y -0.015519 16 C 4 Z 0.002471 17 C 5 S -0.051783 18 C 5 X -0.108238 19 C 5 Y 0.099354 20 C 5 Z 0.003778 21 C 6 S 0.028776 22 C 6 X -0.004376 23 C 6 Y 0.128764 24 C 6 Z 0.002103 25 C 7 S 0.183989 26 C 7 X -0.194745 27 C 7 Y 0.083153 28 C 7 Z 0.008276 29 H 8 S -0.328131 30 H 9 S -0.132293 31 H 10 S 0.116874 32 H 11 S -0.116498 33 H 12 S -0.079990 34 C 13 S 0.197432 35 C 13 X 0.513431 36 C 13 Y -0.016593 37 C 13 Z 0.046511 38 H 14 S -0.168113 39 H 15 S 0.278094 40 H 16 S -0.178874 41 H 17 S 0.132268 42 H 18 S 0.103944 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 C -0.1238 4.1238 2 C -0.0661 4.0661 3 C -0.1349 4.1349 4 C -0.1264 4.1264 5 C -0.1353 4.1353 6 C -0.1275 4.1275 7 C -0.1290 4.1290 8 H 0.1324 0.8676 9 H 0.1296 0.8704 10 H 0.1296 0.8704 11 H 0.1298 0.8702 12 H 0.1288 0.8712 13 C -0.2104 4.2104 14 H 0.0780 0.9220 15 H 0.0739 0.9261 16 H 0.0743 0.9257 17 H 0.0904 0.9096 18 H 0.0867 0.9133 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 -0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.309905 -0.066735 0.030388 0.318462 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 92.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -42.7012050038 -6.415469853E-05 2.177993612E-04 3.635030754E-03-6.968190071E-04-5.232511434E-04 -4.823333110E-04 5.077004105E-05 7.562204462E-04 7.310225893E-05 7.172915756E-04 -5.622788357E-04-7.338489431E-04-1.295217603E-03-1.351997125E-04-7.297588835E-04 6.330491866E-04 5.968662359E-04 6.795137938E-04 3.732030840E-04-3.794535719E-04 -6.782431285E-04-5.888880524E-05 1.251549868E-04 2.275717998E-05-4.699016089E-05 -1.248938015E-04 1.179257549E-04 4.324149464E-04 1.616630849E-04 2.258993024E-04 -1.675518408E-04 1.773018445E-04 5.881063062E-04-7.427444449E-05-1.569921232E-04 -5.169210964E-05 2.140091227E-04-2.020917916E-04-2.111650648E-03-2.767326390E-04 1.868394334E-04 2.679432098E-04 2.101016401E-05 6.200525729E-05 1.962906029E-04 1.756399565E-04-1.487997769E-04 3.306586458E-04-8.608524915E-05-2.554522156E-04 -6.263459501E-04 1.493263718E-04 2.045623223E-04-7.233548352E-04 -3.099048474E-01-6.673524017E-02 3.038758901E-02 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 3.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 93.75% 440000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Wed Feb 24 16:15:46 2010 DDI: 262808 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 3.412000 + 0.344000 = 3.756000 ---------------------------------------- ddikick.x: exited gracefully.