----- GAMESS execution script ----- This job is running on host ehlnx1 at Tue Jun 3 09:07:49 CDT 2003 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1k-blocks Used Available Use% Mounted on sunserv2:/home2 204800000 64257672 139524128 32% /nmnt/home2 cp ret_analogue.inp .//ret_analogue.F05 unset echo setenv EXTBAS /dev/null setenv IRCDATA .//ret_analogue.irc setenv INPUT .//ret_analogue.F05 setenv PUNCH .//ret_analogue.dat setenv AOINTS .//ret_analogue.F08 setenv MOINTS .//ret_analogue.F09 setenv DICTNRY .//ret_analogue.F10 setenv DRTFILE .//ret_analogue.F11 setenv CIVECTR .//ret_analogue.F12 setenv CASINTS .//ret_analogue.F13 setenv CIINTS .//ret_analogue.F14 setenv WORK15 .//ret_analogue.F15 setenv WORK16 .//ret_analogue.F16 setenv CSFSAVE .//ret_analogue.F17 setenv FOCKDER .//ret_analogue.F18 setenv OVLPDER .//ret_analogue.F19 setenv DASORT .//ret_analogue.F20 setenv DFTINTS .//ret_analogue.F21 setenv DFTGRID .//ret_analogue.F22 setenv JKFILE .//ret_analogue.F23 setenv ORDINT .//ret_analogue.F24 setenv EFPIND .//ret_analogue.F25 setenv PCMDATA .//ret_analogue.F26 setenv PCMINTS .//ret_analogue.F27 setenv MLTPL .//ret_analogue.F28 setenv MLTPLT .//ret_analogue.F29 setenv DAFL30 .//ret_analogue.F30 setenv SOINTX .//ret_analogue.F31 setenv SOINTY .//ret_analogue.F32 setenv SOINTZ .//ret_analogue.F33 setenv SORESC .//ret_analogue.F34 setenv SIMEN .//ret_analogue.simen setenv SIMCOR .//ret_analogue.simcor setenv GCILIST .//ret_analogue.F37 setenv CIMOHSS .//ret_analogue.F38 setenv SOCCDAT .//ret_analogue.F40 setenv AABB41 .//ret_analogue.F41 setenv BBAA42 .//ret_analogue.F42 setenv BBBB43 .//ret_analogue.F43 setenv MCQD50 .//ret_analogue.F50 setenv MCQD51 .//ret_analogue.F51 setenv MCQD52 .//ret_analogue.F52 setenv MCQD53 .//ret_analogue.F53 setenv MCQD54 .//ret_analogue.F54 setenv MCQD55 .//ret_analogue.F55 setenv MCQD56 .//ret_analogue.F56 setenv MCQD57 .//ret_analogue.F57 setenv MCQD58 .//ret_analogue.F58 setenv MCQD59 .//ret_analogue.F59 setenv MCQD60 .//ret_analogue.F60 setenv MCQD61 .//ret_analogue.F61 setenv MCQD62 .//ret_analogue.F62 setenv MCQD63 .//ret_analogue.F63 setenv MCQD64 .//ret_analogue.F64 setenv GVVPT .//ret_analogue.F69 setenv CCREST .//ret_analogue.F70 setenv CCDIIS .//ret_analogue.F71 setenv CCINTS .//ret_analogue.F72 setenv CCT1AMP .//ret_analogue.F73 setenv CCT2AMP .//ret_analogue.F74 setenv CCT3AMP .//ret_analogue.F75 setenv CCVM .//ret_analogue.F76 setenv CCVE .//ret_analogue.F77 unset echo ddikick.x ret_analogue /usr/local/gamess/ gamess.01.x ./ 1 ehlnx1 Initiating 1 compute processes for job ret_analogue Executable gamess.01.x will be run from directory /usr/local/gamess/ Working scratch directory on each host will be ./ Running gamess.01.x on ehlnx1 as compute process 0 Running gamess.01.x on ehlnx1 as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 14 JAN 2003 (R3) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Tue Jun 3 09:07:50 2003 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! Minimization of retinal analogue INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT NZVAR=36 INPUT CARD> ICHARG=1 $END INPUT CARD> $SYSTEM MEMORY=90000000 $END INPUT CARD> $BASIS NGAUSS=6 GBASIS=N31 $END INPUT CARD> $STATPT OPTTOL=1.0E-4 NSTEP=30 $END INPUT CARD> $SCF DIRSCF=.TRUE. $END INPUT CARD> $ELPOT IEPOT=1 WHERE=PDC $END INPUT CARD> $PDC PTSEL=CONNOLLY CONSTR=CHARGE $END INPUT CARD> $DATA INPUT CARD> Minimization of retinal analogue INPUT CARD>C1 INPUT CARD> H INPUT CARD> N 1 1.008000 INPUT CARD> H 2 1.008000 1 120.000 INPUT CARD> C 2 1.300000 3 120.000 1 180.000 INPUT CARD> C 4 1.450000 3 109.471 2 180.000 INPUT CARD> C 5 1.335000 4 120.000 3 180.000 INPUT CARD> C 6 1.450000 5 109.471 4 180.000 INPUT CARD> C 7 1.335000 6 120.000 5 180.000 INPUT CARD> H 4 1.089000 3 109.471 2 300.000 INPUT CARD> H 5 1.089000 4 120.000 9 180.000 INPUT CARD> H 6 1.089000 5 109.471 10 120.000 INPUT CARD> H 7 1.089000 6 120.000 11 180.000 INPUT CARD> H 8 1.089000 7 109.471 12 120.000 INPUT CARD> H 8 1.089000 7 109.471 12 240.000 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 90000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=NONE NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Minimization of retinal analogue THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS H N 1 1.0080000 H 2 1.0080000 1 120.0000 C 2 1.3000000 3 120.0000 1 180.0000 0 C 4 1.4500000 3 109.4710 2 180.0000 0 C 5 1.3350000 4 120.0000 3 180.0000 0 C 6 1.4500000 5 109.4710 4 180.0000 0 C 7 1.3350000 6 120.0000 5 180.0000 0 H 4 1.0890000 3 109.4710 2 300.0000 0 H 5 1.0890000 4 120.0000 9 180.0000 0 H 6 1.0890000 5 109.4710 10 120.0000 0 H 7 1.0890000 6 120.0000 11 180.0000 0 H 8 1.0890000 7 109.4710 12 120.0000 0 H 8 1.0890000 7 109.4710 12 240.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 17.038 IYY= 379.237 IZZ= 389.552 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z H 1.0 -7.0539260345 -0.9944469817 -0.2823622272 N 7.0 -5.6145228344 0.2092618267 0.0457130966 H 1.0 -5.9752839187 2.0124301816 0.5425684174 C 6.0 -3.2928823884 -0.5638506837 -0.1719595184 C 6.0 -0.8222702121 0.5800477187 0.1374506108 C 6.0 1.2599056178 -0.7922008666 -0.2445411707 C 6.0 3.4723816173 0.7676092762 0.1798465994 C 6.0 5.7797866864 -0.2145382542 -0.0953045650 H 1.0 -3.4883897153 -2.1390623128 1.1378058669 H 1.0 -0.2830676141 2.1934775436 -1.0206102315 H 1.0 2.1884381603 -1.1460450788 1.5575747376 H 1.0 4.0568717974 2.1335319189 -1.2441009837 H 1.0 6.7751918610 -0.1421705683 1.7043986362 H 1.0 5.6232437915 -2.1708482251 -0.7144538004 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 1.0080000 * 1.7459072 * 2.0041118 * 2 N 1.0080000 * 0.0000000 1.0080000 * 1.3000000 * 3 H 1.7459072 * 1.0080000 * 0.0000000 2.0041118 * 4 C 2.0041118 * 1.3000000 * 2.0041118 * 0.0000000 5 C 3.4085264 2.5439936 * 2.8383536 * 1.4500000 * 6 C 4.4008376 3.6793973 4.1273608 2.4125661 * 7 C 5.6530803 4.8181749 5.0463517 3.6534449 8 C 6.8045575 6.0342400 6.3401520 4.8047785 9 H 2.1193579 * 1.7731572 * 2.5801849 * 1.0890000 * 10 H 3.9794832 3.0627695 3.1251773 2.2062346 * 11 H 4.9874681 4.2666516 4.6631465 3.0571204 12 H 6.1293032 5.2626487 5.3927031 4.1816471 13 H 7.4069334 6.6174620 6.8704814 5.4241224 14 H 6.7411710 6.0919812 6.5585061 4.8028206 C C C C 1 H 3.4085264 4.4008376 5.6530803 6.8045575 2 N 2.5439936 * 3.6793973 4.8181749 6.0342400 3 H 2.8383536 * 4.1273608 5.0463517 6.3401520 4 C 1.4500000 * 2.4125661 * 3.6534449 4.8047785 5 C 0.0000000 1.3350000 * 2.2749090 * 3.5210254 6 C 1.3350000 * 0.0000000 1.4500000 * 2.4125661 * 7 C 2.2749090 * 1.4500000 * 0.0000000 1.3350000 * 8 C 3.5210254 2.4125661 * 1.3350000 * 0.0000000 9 H 2.0835384 * 2.7123226 * 4.0237924 5.0514521 10 H 1.0890000 * 1.8252646 * 2.2186097 * 3.4866691 11 H 1.9842745 * 1.0890000 * 1.4207910 * 2.1493652 * 12 H 2.8065371 * 2.2062346 * 1.0890000 * 1.6567223 * 13 H 4.1227749 3.1144807 1.9842745 * 1.0890000 * 14 H 3.7357748 2.4342272 * 1.9842745 * 1.0890000 * H H H H 1 H 2.1193579 * 3.9794832 4.9874681 6.1293032 2 N 1.7731572 * 3.0627695 4.2666516 5.2626487 3 H 2.5801849 * 3.1251773 4.6631465 5.3927031 4 C 1.0890000 * 2.2062346 * 3.0571204 4.1816471 5 C 2.0835384 * 1.0890000 * 1.9842745 * 2.8065371 * 6 C 2.7123226 * 1.8252646 * 1.0890000 * 2.2062346 * 7 C 4.0237924 2.2186097 * 1.4207910 * 1.0890000 * 8 C 5.0514521 3.4866691 2.1493652 * 1.6567223 * 9 H 0.0000000 3.0721349 3.0577409 4.7584633 10 H 3.0721349 0.0000000 2.5874435 * 2.2998591 * 11 H 3.0577409 2.5874435 * 0.0000000 2.4874740 * 12 H 4.7584633 2.2998591 * 2.4874740 * 0.0000000 13 H 5.5412138 4.1902002 2.4858735 * 2.4400601 * 14 H 4.9203167 3.8895639 2.2457465 * 2.4400601 * H H 1 H 7.4069334 6.7411710 2 N 6.6174620 6.0919812 3 H 6.8704814 6.5585061 4 C 5.4241224 4.8028206 5 C 4.1227749 3.7357748 6 C 3.1144807 2.4342272 * 7 C 1.9842745 * 1.9842745 * 8 C 1.0890000 * 1.0890000 * 9 H 5.5412138 4.9203167 10 H 4.1902002 3.8895639 11 H 2.4858735 * 2.2457465 * 12 H 2.4400601 * 2.4400601 * 13 H 0.0000000 1.7783320 * 14 H 1.7783320 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS H 1 S 1 18.7311370 0.033494604338 1 S 2 2.8253944 0.234726953484 1 S 3 0.6401217 0.813757326146 2 S 4 0.1612778 1.000000000000 N 3 S 5 4173.5114600 0.001834772160 3 S 6 627.4579110 0.013994627002 3 S 7 142.9020930 0.068586551812 3 S 8 40.2343293 0.232240873040 3 S 9 12.8202129 0.469069948082 3 S 10 4.3904370 0.360455199063 4 L 11 11.6263619 -0.114961181702 0.067579743878 4 L 12 2.7162798 -0.169117478561 0.323907295893 4 L 13 0.7722184 1.145851947027 0.740895139755 5 L 14 0.2120315 1.000000000000 1.000000000000 H 6 S 15 18.7311370 0.033494604338 6 S 16 2.8253944 0.234726953484 6 S 17 0.6401217 0.813757326146 7 S 18 0.1612778 1.000000000000 C 8 S 19 3047.5248800 0.001834737132 8 S 20 457.3695180 0.014037322813 8 S 21 103.9486850 0.068842622264 8 S 22 29.2101553 0.232184443216 8 S 23 9.2866630 0.467941348435 8 S 24 3.1639270 0.362311985337 9 L 25 7.8682723 -0.119332419775 0.068999066591 9 L 26 1.8812885 -0.160854151696 0.316423960957 9 L 27 0.5442493 1.143456437840 0.744308290898 10 L 28 0.1687145 1.000000000000 1.000000000000 C 11 S 29 3047.5248800 0.001834737132 11 S 30 457.3695180 0.014037322813 11 S 31 103.9486850 0.068842622264 11 S 32 29.2101553 0.232184443216 11 S 33 9.2866630 0.467941348435 11 S 34 3.1639270 0.362311985337 12 L 35 7.8682723 -0.119332419775 0.068999066591 12 L 36 1.8812885 -0.160854151696 0.316423960957 12 L 37 0.5442493 1.143456437840 0.744308290898 13 L 38 0.1687145 1.000000000000 1.000000000000 C 14 S 39 3047.5248800 0.001834737132 14 S 40 457.3695180 0.014037322813 14 S 41 103.9486850 0.068842622264 14 S 42 29.2101553 0.232184443216 14 S 43 9.2866630 0.467941348435 14 S 44 3.1639270 0.362311985337 15 L 45 7.8682723 -0.119332419775 0.068999066591 15 L 46 1.8812885 -0.160854151696 0.316423960957 15 L 47 0.5442493 1.143456437840 0.744308290898 16 L 48 0.1687145 1.000000000000 1.000000000000 C 17 S 49 3047.5248800 0.001834737132 17 S 50 457.3695180 0.014037322813 17 S 51 103.9486850 0.068842622264 17 S 52 29.2101553 0.232184443216 17 S 53 9.2866630 0.467941348435 17 S 54 3.1639270 0.362311985337 18 L 55 7.8682723 -0.119332419775 0.068999066591 18 L 56 1.8812885 -0.160854151696 0.316423960957 18 L 57 0.5442493 1.143456437840 0.744308290898 19 L 58 0.1687145 1.000000000000 1.000000000000 C 20 S 59 3047.5248800 0.001834737132 20 S 60 457.3695180 0.014037322813 20 S 61 103.9486850 0.068842622264 20 S 62 29.2101553 0.232184443216 20 S 63 9.2866630 0.467941348435 20 S 64 3.1639270 0.362311985337 21 L 65 7.8682723 -0.119332419775 0.068999066591 21 L 66 1.8812885 -0.160854151696 0.316423960957 21 L 67 0.5442493 1.143456437840 0.744308290898 22 L 68 0.1687145 1.000000000000 1.000000000000 H 23 S 69 18.7311370 0.033494604338 23 S 70 2.8253944 0.234726953484 23 S 71 0.6401217 0.813757326146 24 S 72 0.1612778 1.000000000000 H 25 S 73 18.7311370 0.033494604338 25 S 74 2.8253944 0.234726953484 25 S 75 0.6401217 0.813757326146 26 S 76 0.1612778 1.000000000000 H 27 S 77 18.7311370 0.033494604338 27 S 78 2.8253944 0.234726953484 27 S 79 0.6401217 0.813757326146 28 S 80 0.1612778 1.000000000000 H 29 S 81 18.7311370 0.033494604338 29 S 82 2.8253944 0.234726953484 29 S 83 0.6401217 0.813757326146 30 S 84 0.1612778 1.000000000000 H 31 S 85 18.7311370 0.033494604338 31 S 86 2.8253944 0.234726953484 31 S 87 0.6401217 0.813757326146 32 S 88 0.1612778 1.000000000000 H 33 S 89 18.7311370 0.033494604338 33 S 90 2.8253944 0.234726953484 33 S 91 0.6401217 0.813757326146 34 S 92 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 34 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 70 NUMBER OF ELECTRONS = 44 CHARGE OF MOLECULE = 1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 22 NUMBER OF OCCUPIED ORBITALS (BETA ) = 22 TOTAL NUMBER OF ATOMS = 14 THE NUCLEAR REPULSION ENERGY IS 207.6321806513 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 1 NZVAR = 36 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 90000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 90000000 WORDS. TIMLIM= 36000.0 SECONDS. COREFL=F KDIAG= 0 INPUT FOR POTENTIAL-DERIVED CHARGES ----------------------------------- VDWSCL= 1.40 RMAX= 3.00 DELR= 0.80 VDWINC= 0.20 PTDENS= 0.28 LAYER = 4 NFREQ= 30 MAXPDC= 10000 CONSTR=CHARGE UNITS=ANGS PTSEL=CONNOLLY CENTER= 0.0000 0.0000 0.0000 DPOLE = 0.0000 0.0000 0.0000 QPOLE = 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 1 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =PDC WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 2 3 2 3 2 1 4 1 4 2 5 2 4 2 3 6 3 4 2 3 1 7 1 5 4 8 2 5 4 3 9 3 5 4 3 2 10 1 6 5 11 2 6 5 4 12 3 6 5 4 3 13 1 7 6 14 2 7 6 5 15 3 7 6 5 4 16 1 8 7 17 2 8 7 6 18 3 8 7 6 5 19 1 9 4 20 2 9 4 3 21 3 9 4 3 2 22 1 10 5 23 2 10 5 4 24 3 10 5 4 9 25 1 11 6 26 2 11 6 5 27 3 11 6 5 10 28 1 12 7 29 2 12 7 6 30 3 12 7 6 11 31 1 13 8 32 2 13 8 7 33 3 13 8 7 12 34 1 14 8 35 2 14 8 7 36 3 14 8 7 12 THE DETERMINANT OF THE G MATRIX IS 10**( -23) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.9048438 1.0080000 2 STRETCH 3 2 1.9048438 1.0080000 3 BEND 3 2 1 2.0943951 120.0000000 4 STRETCH 4 2 2.4566438 1.3000000 5 BEND 4 2 3 2.0943951 120.0000000 6 TORSION 4 2 3 1 3.1415927 180.0000000 7 STRETCH 5 4 2.7401027 1.4500000 8 BEND 5 4 3 1.9106294 109.4710000 9 TORSION 5 4 3 2 3.1415927 180.0000000 10 STRETCH 6 5 2.5227842 1.3350000 11 BEND 6 5 4 2.0943951 120.0000000 12 TORSION 6 5 4 3 3.1415927 180.0000000 13 STRETCH 7 6 2.7401027 1.4500000 14 BEND 7 6 5 1.9106294 109.4710000 15 TORSION 7 6 5 4 3.1415927 180.0000000 16 STRETCH 8 7 2.5227842 1.3350000 17 BEND 8 7 6 2.0943951 120.0000000 18 TORSION 8 7 6 5 3.1415927 180.0000000 19 STRETCH 9 4 2.0579116 1.0890000 20 BEND 9 4 3 1.9106294 109.4710000 21 TORSION 9 4 3 2 -1.0471976 -60.0000000 22 STRETCH 10 5 2.0579116 1.0890000 23 BEND 10 5 4 2.0943951 120.0000000 24 TORSION 10 5 4 9 3.1415927 180.0000000 25 STRETCH 11 6 2.0579116 1.0890000 26 BEND 11 6 5 1.9106294 109.4710000 27 TORSION 11 6 5 10 2.0943951 120.0000000 28 STRETCH 12 7 2.0579116 1.0890000 29 BEND 12 7 6 2.0943951 120.0000000 30 TORSION 12 7 6 11 3.1415927 180.0000000 31 STRETCH 13 8 2.0579116 1.0890000 32 BEND 13 8 7 1.9106294 109.4710000 33 TORSION 13 8 7 12 2.0943951 120.0000000 34 STRETCH 14 8 2.0579116 1.0890000 35 BEND 14 8 7 1.9106294 109.4710000 36 TORSION 14 8 7 12 -2.0943951 -120.0000000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 70 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 1.96% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3545 2 0.3545 3 0.1982 4 0.5011 5 0.2279 6 0.2500 7 0.4290 8 0.1826 9 0.2500 10 0.5364 11 0.2690 12 0.2500 13 0.4290 14 0.2690 15 0.2500 16 0.5364 17 0.2690 18 0.2500 19 0.3470 20 0.1656 21 0.2500 22 0.3470 23 0.2290 24 0.2500 25 0.3470 26 0.2362 27 0.2500 28 0.3470 29 0.2290 30 0.2500 31 0.3470 32 0.2362 33 0.2500 34 0.3470 35 0.2362 36 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 30 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7327771753 -0.5262387183 -0.1494196667 N 7.0 -2.9710777493 0.1107365978 0.0241903307 H 1.0 -3.1619843075 1.0649322678 0.2871148626 C 6.0 -1.7425184444 -0.2983769538 -0.0909970649 C 6.0 -0.4351266889 0.3069480562 0.0727357361 C 6.0 0.6667133891 -0.4192146754 -0.1294056241 C 6.0 1.8375053525 0.4062013653 0.0951707287 C 6.0 3.0585316199 -0.1135287632 -0.0504330075 H 1.0 -1.8459764738 -1.1319431106 0.6021009788 H 1.0 -0.1497929414 1.1607384128 -0.5400837148 H 1.0 1.1580716858 -0.6064609823 0.8242331151 H 1.0 2.1468042583 1.1290165520 -0.6583499363 H 1.0 3.5852773921 -0.0752334303 0.9019289819 H 1.0 2.9756926814 -1.1487634923 -0.3780726968 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.9048438 1.0080000 2 STRETCH 3 2 1.9048438 1.0080000 3 BEND 3 2 1 2.0943951 120.0000000 4 STRETCH 4 2 2.4566438 1.3000000 5 BEND 4 2 3 2.0943951 120.0000000 6 TORSION 4 2 3 1 3.1415927 180.0000000 7 STRETCH 5 4 2.7401027 1.4500000 8 BEND 5 4 3 1.9106294 109.4710000 9 TORSION 5 4 3 2 3.1415927 180.0000000 10 STRETCH 6 5 2.5227842 1.3350000 11 BEND 6 5 4 2.0943951 120.0000000 12 TORSION 6 5 4 3 3.1415927 180.0000000 13 STRETCH 7 6 2.7401027 1.4500000 14 BEND 7 6 5 1.9106294 109.4710000 15 TORSION 7 6 5 4 3.1415927 180.0000000 16 STRETCH 8 7 2.5227842 1.3350000 17 BEND 8 7 6 2.0943951 120.0000000 18 TORSION 8 7 6 5 3.1415927 180.0000000 19 STRETCH 9 4 2.0579116 1.0890000 20 BEND 9 4 3 1.9106294 109.4710000 21 TORSION 9 4 3 2 -1.0471976 -60.0000000 22 STRETCH 10 5 2.0579116 1.0890000 23 BEND 10 5 4 2.0943951 120.0000000 24 TORSION 10 5 4 9 3.1415927 180.0000000 25 STRETCH 11 6 2.0579116 1.0890000 26 BEND 11 6 5 1.9106294 109.4710000 27 TORSION 11 6 5 10 2.0943951 120.0000000 28 STRETCH 12 7 2.0579116 1.0890000 29 BEND 12 7 6 2.0943951 120.0000000 30 TORSION 12 7 6 11 3.1415927 180.0000000 31 STRETCH 13 8 2.0579116 1.0890000 32 BEND 13 8 7 1.9106294 109.4710000 33 TORSION 13 8 7 12 2.0943951 120.0000000 34 STRETCH 14 8 2.0579116 1.0890000 35 BEND 14 8 7 1.9106294 109.4710000 36 TORSION 14 8 7 12 -2.0943951 -120.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 1.0080000 H 2 1.0080000 1 120.0000000 C 2 1.3000000 3 120.0000000 1 180.0000000 0 C 4 1.4500000 3 109.4710000 2 180.0000000 0 C 5 1.3350000 4 120.0000000 3 180.0000000 0 C 6 1.4500000 5 109.4710000 4 180.0000000 0 C 7 1.3350000 6 120.0000000 5 180.0000000 0 H 4 1.0890000 3 109.4710000 2 -60.0000000 0 H 5 1.0890000 4 120.0000000 9 180.0000000 0 H 6 1.0890000 5 109.4710000 10 120.0000000 0 H 7 1.0890000 6 120.0000000 11 180.0000000 0 H 8 1.0890000 7 109.4710000 12 120.0000000 0 H 8 1.0890000 7 109.4710000 12 -120.0000000 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 5.71% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 51352 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 22 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS). 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A 29=A 30=A 31=A 32=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 5.56% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 5.56% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 207.6321806513 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 2.00E-05 SOSCF WILL OPTIMIZE 1056 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 55350 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 2329 INTEGRALS, T= 0.02 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED 1 0 0 -246.910500083 -246.910500083 0.326653102 0.000000000 2381288 53400 ---------------START SECOND ORDER SCF--------------- 2 1 0 -247.549540618 -0.639040535 0.164666553 0.039049049 2378301 55317 3 2 0 -247.603161760 -0.053621142 0.051141744 0.021970197 2368715 58902 4 3 0 -247.620222277 -0.017060517 0.015847049 0.007212128 2357675 61457 5 4 0 -247.622791714 -0.002569437 0.011088202 0.004107821 2346247 63450 6 5 0 -247.623814218 -0.001022504 0.014083015 0.001559030 2341752 64367 7 6 0 -247.624098296 -0.000284078 0.006704045 0.000912816 2325090 66648 8 7 0 -247.624160956 -0.000062659 0.002108146 0.000523769 2297561 69686 9 8 0 -247.624176025 -0.000015069 0.000980951 0.000194972 2266353 72470 10 9 0 -247.624178739 -0.000002714 0.000435882 0.000075135 2232028 75785 11 10 0 -247.624179279 -0.000000540 0.000232761 0.000050274 2199178 78735 12 11 0 -247.624179443 -0.000000164 0.000112301 0.000023425 2168947 80972 13 12 0 -247.624179479 -0.000000036 0.000061598 0.000008249 2103529 86014 14 13 0 -247.624179484 -0.000000006 0.000017046 0.000002765 2056154 89096 15 14 0 -247.624179485 -0.000000001 0.000007387 0.000001312 1958675 94900 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 25.3 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.4 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -247.6241794851 AFTER 15 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -15.8028 -11.5274 -11.4729 -11.4430 -11.4267 A A A A A 1 H 1 S 0.000087 0.000215 -0.000014 0.000062 -0.000083 2 H 1 S 0.001541 0.000528 0.000052 0.000153 0.000036 3 N 2 S 0.996001 -0.000366 -0.000005 -0.000004 0.000007 4 N 2 S 0.024435 -0.000355 -0.000055 -0.000040 -0.000061 5 N 2 X 0.000630 -0.000190 -0.000018 -0.000050 -0.000063 6 N 2 Y -0.000182 -0.000062 0.000003 -0.000025 0.000044 7 N 2 Z -0.000293 0.000022 0.000006 0.000000 0.000001 8 N 2 S -0.016744 0.002816 0.000336 -0.000053 0.000656 9 N 2 X -0.003496 0.001484 0.000185 0.000301 0.000014 10 N 2 Y 0.001113 0.001018 -0.000086 0.000107 -0.000818 11 N 2 Z 0.000379 0.000497 -0.000067 0.000073 0.000090 12 H 3 S 0.000071 -0.000363 -0.000009 -0.000082 0.000103 13 H 3 S 0.001590 -0.000060 0.000071 0.000130 0.000204 14 C 4 S 0.000068 0.996252 0.000013 -0.000245 -0.004321 15 C 4 S -0.000667 0.024823 -0.000105 -0.000120 -0.000648 16 C 4 X 0.000377 -0.000854 -0.000027 -0.000067 -0.000253 17 C 4 Y -0.000124 0.000339 0.000024 -0.000037 -0.000192 18 C 4 Z -0.000069 0.000371 -0.000007 -0.000001 0.000015 19 C 4 S 0.008526 -0.018398 0.000397 0.000010 0.005244 20 C 4 X -0.005312 -0.001915 0.000603 -0.000019 0.004067 21 C 4 Y 0.002199 -0.001760 -0.000017 0.000482 0.001824 22 C 4 Z 0.000799 -0.002474 0.000121 -0.000183 -0.000774 23 C 5 S 0.000007 0.004069 -0.000005 0.046194 0.995150 24 C 5 S -0.000037 -0.000439 -0.000102 0.000578 0.026061 25 C 5 X 0.000014 0.000271 0.000019 -0.000113 0.000094 26 C 5 Y -0.000008 0.000104 -0.000050 0.000164 -0.000821 27 C 5 Z 0.000009 0.000004 0.000012 0.000079 -0.001276 28 C 5 S 0.000555 0.005536 0.000875 0.007859 -0.023458 29 C 5 X 0.001572 -0.004937 0.000984 0.004002 -0.000824 30 C 5 Y -0.000522 -0.001533 0.000097 -0.002262 0.003138 31 C 5 Z -0.000237 0.000362 -0.000117 0.000144 0.003562 32 C 6 S 0.000009 0.000030 -0.000167 0.995013 -0.046575 33 C 6 S 0.000035 -0.000068 -0.000062 0.026517 -0.001833 34 C 6 X 0.000175 0.000096 -0.000145 0.000246 0.000194 35 C 6 Y 0.000040 0.000056 -0.000013 0.001356 -0.000307 36 C 6 Z -0.000004 0.000034 -0.000003 0.000970 -0.000073 37 C 6 S -0.001973 0.000244 -0.000916 -0.024822 0.008933 38 C 6 X -0.001313 -0.000763 0.000822 -0.000351 -0.003545 39 C 6 Y -0.001081 0.000065 -0.000145 -0.005616 0.002430 40 C 6 Z -0.000264 -0.000274 -0.000253 -0.003919 -0.000265 41 C 7 S -0.000026 -0.000021 0.015803 0.020912 -0.006381 42 C 7 S -0.000200 -0.000134 0.000008 0.000228 0.000049 43 C 7 X -0.000079 0.000064 -0.000251 0.000029 -0.000080 44 C 7 Y -0.000014 -0.000023 0.000107 0.000022 0.000003 45 C 7 Z -0.000005 -0.000016 0.000022 0.000175 -0.000017 46 C 7 S 0.002235 0.000187 0.005584 0.006631 -0.001317 47 C 7 X -0.000034 -0.001761 0.003121 -0.002911 0.000392 48 C 7 Y -0.000790 0.000093 -0.002172 -0.001007 0.000223 49 C 7 Z -0.000283 0.000119 0.000503 -0.001742 0.000279 50 C 8 S 0.000001 -0.000037 0.996104 -0.000176 0.000071 51 C 8 S -0.000027 -0.000125 0.025431 0.000022 -0.000084 52 C 8 X 0.000067 -0.000023 -0.000682 0.000039 -0.000043 53 C 8 Y -0.000015 0.000009 0.000204 -0.000140 -0.000012 54 C 8 Z -0.000004 -0.000011 -0.000070 0.000073 0.000021 55 C 8 S -0.000771 0.001412 -0.018640 -0.000406 0.000511 56 C 8 X 0.000282 -0.000516 0.003325 0.000280 -0.000423 57 C 8 Y 0.000006 0.000428 0.000058 0.000762 0.000091 58 C 8 Z 0.000022 0.000196 -0.001361 0.000154 -0.000175 59 H 9 S -0.000159 0.000093 -0.000042 -0.000029 0.000002 60 H 9 S -0.000180 0.003295 -0.000027 0.000300 0.000815 61 H 10 S 0.000012 -0.000024 -0.000028 0.000029 0.000142 62 H 10 S -0.000075 0.000474 -0.000095 0.000483 0.003505 63 H 11 S 0.000091 0.000066 -0.000169 0.000210 -0.000066 64 H 11 S -0.000036 -0.000118 0.000250 0.004687 0.000680 65 H 12 S -0.000078 0.000018 0.000060 -0.000358 0.000137 66 H 12 S -0.000004 -0.000025 0.001491 -0.000684 -0.000370 67 H 13 S 0.000015 -0.000047 0.000054 0.000078 0.000020 68 H 13 S -0.000017 -0.000080 0.003010 -0.000069 0.000008 69 H 14 S 0.000010 -0.000036 0.000137 0.000065 -0.000057 70 H 14 S 0.000144 0.000180 0.003078 0.000475 0.000228 6 7 8 9 10 -11.4225 -1.4736 -1.3640 -1.2553 -1.1217 A A A A A 1 H 1 S -0.000046 0.096442 -0.017399 -0.042102 -0.102193 2 H 1 S 0.000072 -0.006949 -0.001633 -0.004533 -0.016844 3 N 2 S -0.000011 -0.185460 0.024473 0.042893 0.067099 4 N 2 S -0.000125 0.386209 -0.050536 -0.090294 -0.142757 5 N 2 X -0.000016 0.081878 0.001456 0.034256 0.173658 6 N 2 Y 0.000008 -0.031297 0.003203 -0.000328 -0.049099 7 N 2 Z 0.000010 -0.002223 0.000565 0.001560 0.002294 8 N 2 S 0.001015 0.428542 -0.062487 -0.113394 -0.214112 9 N 2 X 0.000435 0.046625 -0.004945 0.006354 0.059928 10 N 2 Y -0.000262 -0.021893 0.001157 -0.003027 -0.022515 11 N 2 Z -0.000080 -0.003848 -0.001214 -0.002808 -0.001642 12 H 3 S -0.000009 0.095157 -0.014404 -0.032941 -0.090850 13 H 3 S 0.000128 -0.004058 -0.000062 0.000041 -0.010223 14 C 4 S -0.000034 -0.114902 -0.011028 -0.053278 -0.122784 15 C 4 S -0.000119 0.240924 0.022653 0.109693 0.262396 16 C 4 X -0.000034 -0.133071 0.050609 0.107800 0.073736 17 C 4 Y 0.000032 0.043885 0.003607 0.014940 0.005166 18 C 4 Z 0.000002 0.027156 0.002015 0.013592 0.047761 19 C 4 S -0.000038 0.038659 0.017104 0.094223 0.243290 20 C 4 X 0.001389 0.046386 -0.006221 0.014035 0.016984 21 C 4 Y -0.000121 -0.020865 -0.002187 -0.000427 0.003044 22 C 4 Z -0.000146 0.002206 0.005338 0.011614 0.024117 23 C 5 S 0.005425 -0.028988 -0.077181 -0.130867 -0.042317 24 C 5 S 0.000315 0.056142 0.148742 0.257192 0.083089 25 C 5 X 0.000064 -0.025723 0.064332 0.035665 -0.165453 26 C 5 Y -0.000013 -0.014029 -0.034965 -0.060116 -0.023952 27 C 5 Z -0.000009 -0.004302 -0.016700 -0.035367 -0.013116 28 C 5 S -0.001059 0.032791 0.086761 0.187579 0.101040 29 C 5 X 0.000081 -0.009809 -0.009577 0.004857 0.004899 30 C 5 Y -0.000137 0.002533 0.000187 -0.004761 -0.009908 31 C 5 Z 0.000493 -0.004874 -0.011259 -0.016710 -0.014399 32 C 6 S -0.021369 -0.011533 -0.123685 -0.077644 0.084719 33 C 6 S -0.000658 0.022707 0.240346 0.150629 -0.167391 34 C 6 X -0.000163 -0.009301 0.031424 -0.118303 -0.070827 35 C 6 Y -0.000194 0.007020 0.079089 0.057660 -0.048454 36 C 6 Z -0.000038 0.003000 0.045946 0.023459 -0.056945 37 C 6 S 0.004841 0.020416 0.166157 0.133371 -0.201990 38 C 6 X 0.003152 0.018043 0.001606 0.010655 -0.007361 39 C 6 Y 0.001716 0.007989 0.013815 0.017684 -0.028483 40 C 6 Z -0.001075 0.005257 0.021968 0.011212 -0.021593 41 C 7 S 0.995862 -0.004618 -0.137164 0.073974 0.012676 42 C 7 S 0.026604 0.010338 0.261046 -0.143537 -0.022537 43 C 7 X 0.000817 -0.001725 0.011999 -0.142633 0.159868 44 C 7 Y -0.001323 -0.002872 -0.078683 0.028548 0.035783 45 C 7 Z -0.001270 -0.001015 -0.031743 0.026245 -0.010505 46 C 7 S -0.023161 -0.015397 0.184266 -0.123546 -0.039760 47 C 7 X -0.002109 -0.001110 -0.006269 0.001544 0.010674 48 C 7 Y 0.004406 0.006883 -0.022506 0.015826 0.014535 49 C 7 Z 0.003053 0.002390 -0.007481 0.011364 -0.007799 50 C 8 S -0.016293 -0.001908 -0.091962 0.114643 -0.082914 51 C 8 S -0.001042 0.003875 0.180261 -0.227260 0.168439 52 C 8 X 0.000243 -0.002915 -0.096591 0.088953 -0.019368 53 C 8 Y -0.000021 0.000531 0.020263 -0.022603 0.008185 54 C 8 Z -0.000006 0.000224 0.013222 -0.021861 0.024710 55 C 8 S 0.008633 0.009877 0.119452 -0.185576 0.175749 56 C 8 X -0.004137 -0.002636 -0.006169 0.016302 -0.012457 57 C 8 Y 0.000283 0.000232 -0.002635 -0.001294 0.002578 58 C 8 Z -0.000445 0.000307 0.007905 -0.007409 0.007429 59 H 9 S -0.000036 0.053654 0.005061 0.029580 0.095788 60 H 9 S 0.000141 0.000356 -0.003590 -0.001296 0.016575 61 H 10 S 0.000036 0.009748 0.041920 0.070390 0.008537 62 H 10 S 0.000331 -0.002871 -0.002166 0.004114 -0.005925 63 H 11 S 0.000163 0.004837 0.098191 0.018848 -0.092186 64 H 11 S 0.001643 -0.002067 -0.008942 -0.002075 -0.012551 65 H 12 S -0.000011 0.002455 0.070366 -0.061241 0.021939 66 H 12 S 0.002913 0.000447 0.006317 -0.007088 0.003794 67 H 13 S -0.000095 0.000436 0.038681 -0.061895 0.064213 68 H 13 S 0.000780 -0.000129 -0.005160 -0.003128 0.014499 69 H 14 S -0.000158 0.000907 0.044967 -0.061133 0.052284 70 H 14 S -0.000750 -0.001780 -0.000634 -0.005588 0.007512 11 12 13 14 15 -1.0160 -0.9548 -0.9380 -0.8783 -0.8175 A A A A A 1 H 1 S -0.055067 -0.078877 -0.209911 0.070961 -0.085303 2 H 1 S -0.017962 -0.016422 -0.042786 0.023320 -0.032246 3 N 2 S 0.035314 0.002218 0.001396 0.006424 -0.004013 4 N 2 S -0.076923 -0.001801 -0.001212 -0.015940 0.007777 5 N 2 X 0.211423 0.092989 0.217785 -0.282697 0.092991 6 N 2 Y -0.193053 0.119875 0.346351 0.108540 0.084631 7 N 2 Z -0.014462 0.013928 0.068798 0.091162 0.113059 8 N 2 S 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0.155929 0.418273 -0.035810 -0.550102 -0.540634 22 C 4 Z -0.032969 -0.206024 0.169493 -0.205779 0.595376 23 C 5 S 0.003059 0.006830 0.030755 0.014918 -0.042994 24 C 5 S -0.257794 -0.692441 -0.189666 -0.880601 -1.656675 25 C 5 X -0.400929 -0.384343 -0.483562 0.017100 0.359842 26 C 5 Y 0.176296 -0.280966 -0.091727 0.034417 0.085521 27 C 5 Z -0.029866 0.053606 0.169740 0.182930 0.170433 28 C 5 S 0.051641 0.376714 0.097834 3.526528 4.013605 29 C 5 X 0.923943 1.428493 0.442175 -0.625857 -1.118828 30 C 5 Y -0.366940 0.720090 0.276032 -1.115735 -0.295577 31 C 5 Z 0.061907 0.057763 -0.449719 -0.289723 -1.229890 32 C 6 S -0.024725 -0.017814 -0.051423 -0.014202 -0.019649 33 C 6 S 0.064012 -0.809927 0.409281 0.435432 -0.338079 34 C 6 X -0.118825 -0.185853 -0.097116 -0.461708 0.041304 35 C 6 Y 0.124795 0.176279 0.108321 0.136877 -0.038654 36 C 6 Z -0.073863 -0.235436 0.168517 0.128704 -0.051132 37 C 6 S -0.694630 2.248670 -0.703227 -1.213469 0.040492 38 C 6 X 0.212746 0.517275 0.141333 2.226706 0.680773 39 C 6 Y -0.222702 0.250694 -0.056388 -0.186807 -0.062700 40 C 6 Z 0.334306 0.579080 0.094119 -0.534795 0.644706 41 C 7 S 0.020271 -0.023675 -0.023155 0.061710 -0.000384 42 C 7 S -0.860237 0.638213 0.180353 0.612854 0.030065 43 C 7 X -0.066592 -0.219120 0.664198 0.003450 0.306594 44 C 7 Y 0.038544 0.231114 0.078305 -0.128267 -0.027718 45 C 7 Z 0.145320 -0.208111 -0.110825 -0.010175 -0.026389 46 C 7 S 1.392025 -0.843678 -1.572407 -2.215813 -1.397108 47 C 7 X 0.124400 2.193308 -1.420159 -0.790655 -1.144337 48 C 7 Y -0.238168 -0.345651 0.109873 0.580884 0.446734 49 C 7 Z -0.307520 0.321745 0.064824 0.807666 0.060083 50 C 8 S -0.053950 0.016609 0.017727 0.026992 -0.014981 51 C 8 S -0.068616 0.282716 -1.077969 0.833373 -0.525025 52 C 8 X 0.010917 0.166480 0.298808 -0.273312 0.148751 53 C 8 Y -0.128643 0.019760 -0.111196 0.221538 -0.032071 54 C 8 Z -0.012886 -0.005757 -0.131866 0.071999 0.008267 55 C 8 S -0.049635 -1.953493 2.866809 -0.148030 2.092940 56 C 8 X 0.057748 0.415681 -0.745990 0.028384 -0.720433 57 C 8 Y 0.087605 -0.740643 0.303768 0.074790 0.177575 58 C 8 Z 0.216370 -0.192873 0.411433 -0.370297 0.215171 59 H 9 S 0.213833 0.422495 -0.305831 0.031363 -0.056836 60 H 9 S -0.237972 -0.166214 0.102662 0.020366 -0.350614 61 H 10 S 0.003916 0.426799 0.400669 0.522174 -0.394760 62 H 10 S 0.176541 -0.830102 -0.836965 -0.486046 -0.809486 63 H 11 S 0.018120 0.294269 -0.449933 -0.156632 -0.066767 64 H 11 S -0.649677 -0.966189 0.295530 0.379278 -0.540405 65 H 12 S 0.379381 -0.563640 -0.346135 0.596936 -0.045565 66 H 12 S -0.712598 1.092584 0.447913 0.264744 0.087325 67 H 13 S -0.357722 -0.001292 0.087435 0.064626 -0.215202 68 H 13 S 0.031293 0.237435 -0.538902 0.402256 -0.008322 69 H 14 S -0.538799 -0.012929 0.019994 0.346067 -0.126660 70 H 14 S 0.413118 -0.193947 -0.322527 -0.295678 -0.166764 66 67 68 69 70 1.3419 1.3781 1.4285 1.5695 1.6882 A A A A A 1 H 1 S -0.336530 0.590008 0.149020 0.222955 -0.506966 2 H 1 S -0.131192 0.104791 0.064425 0.049195 -0.225737 3 N 2 S -0.009995 0.002867 0.001487 0.037497 -0.012305 4 N 2 S 0.124114 0.329099 0.495905 1.886781 -0.257145 5 N 2 X 0.158210 0.106287 0.092509 0.200343 0.082914 6 N 2 Y 0.080403 -0.229258 -0.071078 -0.027297 0.170296 7 N 2 Z -0.010311 -0.084284 -0.021390 -0.010976 0.030868 8 N 2 S 0.286464 -1.129790 -1.250578 -6.335855 1.832932 9 N 2 X -0.259890 -0.075278 -0.316116 -2.190116 0.013561 10 N 2 Y -0.860540 1.769722 0.364548 0.275602 -1.572468 11 N 2 Z 0.079783 0.608061 0.275300 -0.074199 -0.370458 12 H 3 S 0.300600 -0.515080 -0.032130 0.456269 0.423636 13 H 3 S 0.129380 -0.480655 -0.034221 0.223321 0.261988 14 C 4 S 0.038118 0.071413 0.032542 -0.054913 -0.030732 15 C 4 S 0.306929 1.132459 0.399771 -0.908648 -0.613151 16 C 4 X 0.032958 0.260722 0.074944 0.078589 -0.156293 17 C 4 Y -0.037179 0.018875 -0.050371 -0.107404 -0.040950 18 C 4 Z 0.073748 0.019339 0.031696 -0.052214 0.026476 19 C 4 S -1.811994 -3.758707 -1.338304 7.120498 1.720857 20 C 4 X 0.087801 -3.331436 -1.349386 -1.910665 3.394724 21 C 4 Y 0.517767 -1.250326 0.136925 1.631292 0.520343 22 C 4 Z -0.828078 -0.652759 -0.646051 1.075463 -0.030096 23 C 5 S 0.057129 -0.025577 0.016638 0.015695 0.098776 24 C 5 S 0.455380 -0.313544 0.366246 0.288781 1.345534 25 C 5 X 0.426568 0.024434 0.237875 -0.120185 0.042067 26 C 5 Y -0.065675 0.026983 0.027191 -0.148695 -0.136273 27 C 5 Z 0.011551 -0.047400 -0.047605 0.007585 -0.054786 28 C 5 S -1.410425 1.790633 -0.116642 -1.836712 -9.142721 29 C 5 X -2.055576 -3.261961 -1.682744 2.263836 -1.714909 30 C 5 Y -0.159412 -0.785159 -0.928312 0.843585 2.091700 31 C 5 Z 0.716745 -0.188579 0.663170 -0.284144 0.826040 32 C 6 S 0.018309 -0.081560 0.042007 -0.001618 -0.134921 33 C 6 S 0.499084 -1.477171 0.267846 -0.177379 -1.869589 34 C 6 X 0.083285 0.194363 0.209651 0.166638 -0.200452 35 C 6 Y 0.152327 0.001208 0.068105 -0.035490 -0.204668 36 C 6 Z 0.011973 -0.051906 -0.077777 -0.020249 -0.017742 37 C 6 S -1.338826 3.916749 0.329376 -0.440542 10.039049 38 C 6 X -1.732538 -0.590371 -0.346693 -1.299546 0.132317 39 C 6 Y -0.463892 0.860858 0.046121 -0.493709 3.170312 40 C 6 Z -0.256675 0.983349 -0.630997 0.117197 1.160677 41 C 7 S -0.067330 -0.014104 0.071314 -0.034764 0.063633 42 C 7 S -1.346319 -0.650451 1.365162 -0.381801 0.628806 43 C 7 X 0.244149 0.266147 0.120032 -0.139587 0.268013 44 C 7 Y 0.077927 0.094114 -0.280168 0.047939 0.026728 45 C 7 Z 0.044853 -0.094508 0.022773 -0.018655 -0.102875 46 C 7 S 4.327815 0.076723 -5.799853 2.712987 -5.919495 47 C 7 X -1.496151 -0.754143 -3.161127 1.338495 0.218844 48 C 7 Y -0.780007 -0.271999 1.996793 -0.971240 1.112594 49 C 7 Z -0.744469 0.449582 0.351165 -0.362196 1.229334 50 C 8 S 0.006240 -0.006795 -0.085383 0.015100 -0.015715 51 C 8 S 0.084489 -0.079391 -1.299301 0.113174 -0.120880 52 C 8 X -0.005320 -0.004109 0.020137 0.110178 -0.105384 53 C 8 Y -0.037605 0.059951 -0.046474 -0.030112 0.060445 54 C 8 Z -0.022006 -0.068873 0.034114 -0.005854 -0.049868 55 C 8 S -0.688927 0.580670 6.938070 -2.187148 2.126302 56 C 8 X 0.474682 -0.110440 -2.615661 0.735815 -0.932185 57 C 8 Y 0.463447 0.135007 0.550722 -0.285810 -0.039992 58 C 8 Z 0.345680 0.135926 0.486381 -0.125344 -0.103210 59 H 9 S 0.521175 0.308341 0.240255 -0.419603 -0.060374 60 H 9 S 0.233694 0.060610 0.296272 -0.297564 0.087679 61 H 10 S 0.830304 0.033578 0.371184 -0.126610 0.378956 62 H 10 S -0.199057 0.086995 0.312090 -0.222468 0.249631 63 H 11 S -0.027328 -0.486437 0.701010 -0.032411 -0.618518 64 H 11 S 0.205371 -1.095870 0.070838 -0.053399 -0.654458 65 H 12 S -0.433139 0.173671 0.295023 -0.208753 0.536522 66 H 12 S -0.207682 0.152891 -0.250890 0.029034 0.344485 67 H 13 S 0.047872 -0.046596 -0.486647 0.112980 -0.059298 68 H 13 S -0.227972 -0.105335 -0.093911 -0.005134 0.038571 69 H 14 S 0.141358 -0.038312 -0.495830 0.062984 -0.164938 70 H 14 S 0.409925 0.081906 -0.250350 0.127031 -0.136316 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 25.41 TOTAL CPU TIME = 25.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 30.0 SECONDS, CPU UTILIZATION IS 84.79% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -735.5418400342 TWO ELECTRON ENERGY = 280.2854798979 NUCLEAR REPULSION ENERGY = 207.6321806513 ------------------ TOTAL ENERGY = -247.6241794851 ELECTRON-ELECTRON POTENTIAL ENERGY = 280.2854798979 NUCLEUS-ELECTRON POTENTIAL ENERGY = -984.4039974570 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 207.6321806513 ------------------ TOTAL POTENTIAL ENERGY = -496.4863369078 TOTAL KINETIC ENERGY = 248.8621574227 VIRIAL RATIO (V/T) = 1.9950254472 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000272 0.000022 0.000000 0.000000 0.000000 2 1.997238 0.000671 0.000000 0.000000 0.000001 3 0.000280 -0.000003 0.000000 0.000000 0.000001 4 0.002258 1.996663 0.000000 0.000000 0.001686 5 -0.000038 0.001930 0.000003 0.006842 1.991008 6 0.000001 0.000042 0.000027 1.989656 0.006517 7 0.000000 0.000002 0.002320 0.002538 0.000044 8 0.000000 0.000000 1.996287 -0.000025 -0.000002 9 -0.000010 0.000660 0.000000 0.000002 0.000028 10 0.000000 0.000013 0.000000 0.000034 0.000694 11 0.000000 0.000000 0.000008 0.000967 0.000023 12 0.000000 0.000000 0.000130 -0.000022 -0.000001 13 0.000000 0.000000 0.000603 0.000000 0.000000 14 0.000000 0.000000 0.000622 0.000007 0.000000 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.057952 0.002113 0.011277 0.062856 2 0.000000 1.436578 0.020911 0.066849 0.341307 3 0.000000 0.059024 0.001387 0.006527 0.048762 4 0.000001 0.375459 0.015900 0.184484 0.530881 5 0.000044 0.043537 0.216823 0.574312 0.196343 6 0.002257 0.004445 0.583994 0.278357 0.276698 7 1.994222 -0.000739 0.683690 0.274600 0.144558 8 0.002693 0.000508 0.342705 0.475516 0.225168 9 0.000000 0.023092 -0.000225 0.005255 0.064155 10 0.000008 0.000121 0.011869 0.036646 -0.000146 11 0.000201 -0.000001 0.058134 0.002037 0.055693 12 0.000572 0.000052 0.040525 0.028528 0.003485 13 0.000032 0.000000 0.007780 0.027154 0.031531 14 -0.000030 -0.000029 0.014394 0.028458 0.018710 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.018225 0.035078 0.244142 0.029987 0.039061 2 0.494193 0.131799 0.978675 0.431439 0.140273 3 0.122276 0.012689 0.129868 0.057243 0.017351 4 0.306811 0.050611 0.142167 0.540466 0.168967 5 0.281051 0.061300 0.069077 0.385956 0.271680 6 0.216303 0.122176 0.116705 0.110430 0.194732 7 0.123250 0.465362 0.122510 0.045318 0.163551 8 0.152839 0.563790 0.043057 0.108999 0.584106 9 0.086512 0.012301 0.030147 0.079314 0.029635 10 0.068255 0.020156 0.012404 0.131057 0.032156 11 0.074753 0.048805 0.053618 0.028875 0.000712 12 0.000106 0.220333 0.046372 0.001318 0.016811 13 0.039036 0.115194 0.000604 0.026101 0.185177 14 0.016390 0.140407 0.010653 0.023496 0.155789 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.030673 0.001327 0.001136 0.012675 0.004054 2 0.241281 0.320872 0.201346 0.271852 0.541372 3 0.039541 0.007322 0.001427 0.038139 0.016554 4 0.295626 0.236191 0.170092 0.426915 0.171708 5 0.156629 0.469558 0.148100 0.334094 0.200410 6 0.133623 0.353131 0.149167 0.234889 0.466897 7 0.209909 0.158644 0.564332 0.191877 0.239345 8 0.441566 0.111676 0.466693 0.132102 0.066526 9 0.109010 0.088714 0.000223 0.117688 0.074358 10 0.007021 0.205608 0.042166 0.029105 0.040117 11 0.074837 0.000782 0.004716 0.037548 0.063831 12 0.015673 0.005416 0.113734 0.126823 0.034275 13 0.058589 0.038648 0.126415 0.002680 0.034220 14 0.186023 0.002111 0.010453 0.043613 0.046333 21 22 2.000000 2.000000 1 0.000953 0.000336 2 0.017256 0.202186 3 0.002058 0.000248 4 0.035878 0.104119 5 0.241981 0.507881 6 0.789032 0.062646 7 0.268624 0.653340 8 0.176636 0.316754 9 0.014281 0.008526 10 0.157148 0.000606 11 0.207054 0.044429 12 0.083730 0.024561 13 0.002557 0.009396 14 0.002811 0.064972 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.48815 0.46691 2 H 1 S 0.06399 0.23539 3 N 2 S 1.99770 1.99189 4 N 2 S 0.76293 0.68339 5 N 2 X 0.81814 0.76556 6 N 2 Y 0.84831 0.79465 7 N 2 Z 0.88529 0.85803 8 N 2 S 0.89242 0.50894 9 N 2 X 0.36727 0.46402 10 N 2 Y 0.54084 0.52813 11 N 2 Z 0.72321 0.72362 12 H 3 S 0.48860 0.46724 13 H 3 S 0.07209 0.24263 14 C 4 S 1.99779 1.98843 15 C 4 S 0.73153 0.57573 16 C 4 X 0.76539 0.70656 17 C 4 Y 0.75690 0.69562 18 C 4 Z 0.40592 0.35924 19 C 4 S 0.46852 0.39851 20 C 4 X 0.03497 0.33907 21 C 4 Y 0.29221 0.42260 22 C 4 Z 0.30365 0.36160 23 C 5 S 1.99797 1.98957 24 C 5 S 0.71038 0.58166 25 C 5 X 0.71709 0.66677 26 C 5 Y 0.71668 0.65751 27 C 5 Z 0.57687 0.54057 28 C 5 S 0.55620 0.40933 29 C 5 X 0.08731 0.35148 30 C 5 Y 0.27958 0.44354 31 C 5 Z 0.51643 0.52991 32 C 6 S 1.99827 1.98995 33 C 6 S 0.72320 0.60823 34 C 6 X 0.77198 0.71745 35 C 6 Y 0.67540 0.64254 36 C 6 Z 0.51290 0.45974 37 C 6 S 0.62484 0.42147 38 C 6 X 0.09034 0.33234 39 C 6 Y 0.33722 0.48798 40 C 6 Z 0.35757 0.42530 41 C 7 S 1.99820 1.99025 42 C 7 S 0.71254 0.60906 43 C 7 X 0.74792 0.70165 44 C 7 Y 0.72301 0.67901 45 C 7 Z 0.54861 0.51163 46 C 7 S 0.65187 0.42076 47 C 7 X 0.09710 0.35111 48 C 7 Y 0.32135 0.47176 49 C 7 Z 0.50668 0.51035 50 C 8 S 1.99796 1.99024 51 C 8 S 0.70967 0.59849 52 C 8 X 0.76933 0.72253 53 C 8 Y 0.66783 0.61232 54 C 8 Z 0.51653 0.46330 55 C 8 S 0.68855 0.44010 56 C 8 X 0.21032 0.39382 57 C 8 Y 0.29885 0.39694 58 C 8 Z 0.34854 0.39397 59 H 9 S 0.52094 0.50268 60 H 9 S 0.22273 0.32069 61 H 10 S 0.53028 0.51329 62 H 10 S 0.26476 0.34811 63 H 11 S 0.50182 0.45510 64 H 11 S 0.25520 0.32605 65 H 12 S 0.49594 0.45807 66 H 12 S 0.26648 0.34306 67 H 13 S 0.49896 0.47006 68 H 13 S 0.20676 0.32477 69 H 14 S 0.53048 0.50840 70 H 14 S 0.23470 0.33939 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2705392 2 0.3319826 7.2104685 3 -0.0107973 0.3048155 0.2806393 4 -0.0330313 0.1431160 -0.0202052 4.9242050 5 0.0018503 -0.0379555 -0.0016683 0.4056821 5.1419703 6 -0.0000367 0.0030434 -0.0000726 -0.0352757 0.4419128 7 0.0000013 -0.0001531 -0.0000052 0.0107877 -0.1123152 8 0.0000000 0.0000017 0.0000000 -0.0003335 0.0116245 9 -0.0082766 -0.1173818 0.0069012 0.4241267 -0.0433256 10 -0.0000908 -0.0021410 0.0010727 -0.0564896 0.4352269 11 -0.0000018 0.0003002 0.0000108 -0.0062401 -0.0766075 12 0.0000000 0.0000016 0.0000003 0.0004682 -0.0075931 13 0.0000000 0.0000000 0.0000000 0.0000047 -0.0003547 14 0.0000000 0.0000002 0.0000000 0.0000670 0.0000747 6 7 8 9 10 6 5.4115190 7 0.2248837 5.8427153 8 -0.1164115 0.3460830 5.3339140 9 -0.0026630 -0.0005057 -0.0000169 0.4796333 10 -0.1035700 -0.0400252 0.0003164 0.0037866 0.5346435 11 0.3317113 -0.1501170 -0.0303164 0.0013915 0.0153509 12 -0.0503437 0.3227189 -0.0751719 0.0000015 0.0069364 13 0.0093877 -0.0559547 0.3529467 0.0000003 -0.0000314 14 -0.0223586 -0.0808154 0.3849573 -0.0000037 0.0000546 11 12 13 14 11 0.6373616 12 0.0250433 0.5287064 13 -0.0043777 -0.0017747 0.4381243 14 0.0135129 0.0134266 -0.0322540 0.4885220 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.552139 0.447861 0.702304 0.297696 2 N 7.836098 -0.836098 7.318223 -0.318223 3 H 0.560691 0.439309 0.709879 0.290121 4 C 5.756882 0.243118 5.847346 0.152654 5 C 6.158522 -0.158522 6.170342 -0.170342 6 C 6.091726 -0.091726 6.084991 -0.084991 7 C 6.307298 -0.307298 6.245560 -0.245560 8 C 6.207593 -0.207593 6.011690 -0.011690 9 H 0.743668 0.256332 0.823368 0.176632 10 H 0.795040 0.204960 0.861395 0.138605 11 H 0.757022 0.242978 0.781147 0.218853 12 H 0.762420 0.237580 0.801129 0.198871 13 H 0.705716 0.294284 0.794838 0.205162 14 H 0.765184 0.234816 0.847788 0.152212 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.008 0.785 2 3 1.008 0.785 2 4 1.300 1.192 4 5 1.450 1.248 4 6 2.413 0.063 4 9 1.089 0.939 5 6 1.335 1.420 5 8 3.521 0.074 5 10 1.089 0.955 6 7 1.450 1.136 6 11 1.089 0.845 7 8 1.335 1.434 7 11 1.421 0.051 7 12 1.089 0.825 8 12 1.657 0.060 8 13 1.089 0.908 8 14 1.089 0.925 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.778 0.778 0.000 2 N 2.815 2.815 0.000 3 H 0.788 0.788 0.000 4 C 3.489 3.489 0.000 5 C 3.695 3.695 0.000 6 C 3.508 3.508 0.000 7 C 3.450 3.450 0.000 8 C 3.474 3.474 0.000 9 H 0.898 0.898 0.000 10 H 0.914 0.914 0.000 11 H 0.899 0.899 0.000 12 H 0.915 0.915 0.000 13 H 0.879 0.879 0.000 14 H 0.908 0.908 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.529446 -0.681130 -0.162398 1.682116 ----------------------- ELECTROSTATIC POTENTIAL ----------------------- MERZ-KOLLMAN RADII USED FOR CHARGE FITTING NUMBER OF POINTS SELECTED FOR FITTING = 770 NET CHARGES: ------------------------------------- ATOM CHARGE E.S.D. ------------------------------------- H 0.4051 0.0129 N -0.6055 0.0376 H 0.3819 0.0135 C 0.3717 0.0262 C -0.2367 0.0242 C 0.0422 0.0160 C -0.3721 0.0234 C 0.1220 0.0232 H 0.0799 0.0078 H 0.1382 0.0113 H 0.1465 0.0107 H 0.2522 0.0130 H 0.1539 0.0098 H 0.1205 0.0103 ------------------------------------- RMS DEVIATION IS 2.730 KCAL/MOLE RELATIVE RMS DEVIATION IS 3.287 % MULTIPOLE MOMENTS: --------------------------------------------------------- STATUS ACTUAL VALUE QUANTITY FITTED VALUE --------------------------------------------------------- FIXED 1.0000 TOTAL CHARGE 1.0000 1.6821 D DIPOLE MOMENT 1.5453 D FREE -1.5294 D DX -1.4117 D FREE -0.6811 D DY -0.5950 D FREE -0.1624 D DZ -0.2026 D FREE 0.0000 BU QXX 42.7206 BU FREE 0.0000 BU QYY -18.2623 BU FREE 0.0000 BU QZZ -24.4583 BU FREE 0.0000 BU QXY -1.4416 BU FREE 0.0000 BU QXZ -0.2204 BU FREE 0.0000 BU QYZ -1.5820 BU --------------------------------------------------------- ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 2.05 TOTAL CPU TIME = 27.5 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 85.31% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 27.7 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 32.5 SECONDS, CPU UTILIZATION IS 85.34% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 57377/ 20234 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 99525 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.36 TOTAL CPU TIME = 30.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 34.8 SECONDS, CPU UTILIZATION IS 86.34% NSERCH= 0 ENERGY= -247.6241795 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0060261 -0.0083657 -0.0160891 2 N 7.0 0.0288406 -0.0617050 0.0311144 3 H 1.0 0.0099798 0.0032707 0.0245452 4 C 6.0 -0.0341132 0.0227518 -0.1332089 5 C 6.0 0.1012052 -0.0390250 0.1408593 6 C 6.0 -0.0657236 -0.0263154 -0.1045635 7 C 6.0 -0.0091357 -0.0248547 0.1264818 8 C 6.0 0.0002446 0.1217273 -0.0879659 9 H 1.0 -0.0332490 0.0507978 0.0447491 10 H 1.0 0.0459747 -0.0299653 -0.0185726 11 H 1.0 0.0295600 0.1146308 -0.0408720 12 H 1.0 0.0152080 -0.0802731 -0.0108411 13 H 1.0 -0.0525675 -0.0391356 0.0328089 14 H 1.0 -0.0301978 -0.0035387 0.0115543 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 1.0080000 0.0126111 2 STRETCH 3 2 1.0080000 0.0205309 3 BEND 3 2 1 120.0000000 0.0102694 4 STRETCH 4 2 1.3000000 -0.0585280 5 BEND 4 2 3 120.0000000 -0.0480457 6 TORSION 4 2 3 1 180.0000000 -0.0219502 7 STRETCH 5 4 1.4500000 0.0338710 8 BEND 5 4 3 109.4710000 -0.0333161 9 TORSION 5 4 3 2 180.0000000 0.1849668 10 STRETCH 6 5 1.3350000 -0.1156858 11 BEND 6 5 4 120.0000000 0.0413505 12 TORSION 6 5 4 3 180.0000000 0.2260690 13 STRETCH 7 6 1.4500000 -0.0654135 14 BEND 7 6 5 109.4710000 -0.0185069 15 TORSION 7 6 5 4 180.0000000 0.2104570 16 STRETCH 8 7 1.3350000 -0.1014962 17 BEND 8 7 6 120.0000000 -0.0029807 18 TORSION 8 7 6 5 180.0000000 0.0570923 19 STRETCH 9 4 1.0890000 -0.0072433 20 BEND 9 4 3 109.4710000 -0.3479155 21 TORSION 9 4 3 2 -60.0000000 -0.1748033 22 STRETCH 10 5 1.0890000 -0.0009957 23 BEND 10 5 4 120.0000000 -0.1214374 24 TORSION 10 5 4 9 180.0000000 -0.2263637 25 STRETCH 11 6 1.0890000 -0.0421642 26 BEND 11 6 5 109.4710000 -0.1226358 27 TORSION 11 6 5 10 120.0000000 -0.2446690 28 STRETCH 12 7 1.0890000 -0.0414599 29 BEND 12 7 6 120.0000000 0.0469761 30 TORSION 12 7 6 11 180.0000000 -0.0790236 31 STRETCH 13 8 1.0890000 0.0018894 32 BEND 13 8 7 109.4710000 -0.0808745 33 TORSION 13 8 7 12 120.0000000 0.1199702 34 STRETCH 14 8 1.0890000 0.0021848 35 BEND 14 8 7 109.4710000 -0.0616198 36 TORSION 14 8 7 12 -120.0000000 -0.0242781 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.1408596 RMS GRADIENT = 0.0599344 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.194219 TRIM/QA LAMBDA FOR NON-TS MODES = -2.11914910 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.10705716 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00164108 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000369 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 1.17640 1NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7248074197 -0.5311766895 -0.2352263716 N 7.0 -2.9879764108 0.1072944256 0.0098597943 H 1.0 -3.2153457566 1.0313986878 0.3285500439 C 6.0 -1.7416374453 -0.2909674656 -0.0844715035 C 6.0 -0.4502612859 0.3333168126 0.0729043855 C 6.0 0.6682402319 -0.4267639109 -0.0517522254 C 6.0 1.8584662867 0.4216323783 0.0235206810 C 6.0 3.0930806885 -0.1324267025 -0.0498371578 H 1.0 -1.7640449687 -1.2601141372 0.4150894144 H 1.0 -0.2344695900 1.3437021015 -0.2719751269 H 1.0 0.9474004026 -0.9195805556 0.8889439086 H 1.0 2.0210070797 1.1768195201 -0.7566388232 H 1.0 3.6385639193 -0.0138734597 0.8847383418 H 1.0 3.0323944970 -1.1843254624 -0.3231983991 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8997457 1.0053022 2 STRETCH 3 2 1.8965441 1.0036080 3 BEND 3 2 1 2.0899636 119.7460942 4 STRETCH 4 2 2.4789804 1.3118200 5 BEND 4 2 3 2.1148660 121.1728969 6 TORSION 4 2 3 1 -3.1323276 -179.4691528 7 STRETCH 5 4 2.7268100 1.4429658 8 BEND 5 4 3 1.9251038 110.3003213 9 TORSION 5 4 3 2 3.0635195 175.5267405 10 STRETCH 6 5 2.5663478 1.3580529 11 BEND 6 5 4 2.0770803 119.0079324 12 TORSION 6 5 4 3 3.0461706 174.5327197 13 STRETCH 7 6 2.7657741 1.4635848 14 BEND 7 6 5 1.9183789 109.9150118 15 TORSION 7 6 5 4 3.0527604 174.9102843 16 STRETCH 8 7 2.5610044 1.3552253 17 BEND 8 7 6 2.0956432 120.0715116 18 TORSION 8 7 6 5 3.1174944 178.6192733 19 STRETCH 9 4 2.0608486 1.0905542 20 BEND 9 4 3 2.0629100 118.1960386 21 TORSION 9 4 3 2 -0.9734144 -55.7725375 22 STRETCH 10 5 2.0583153 1.0892136 23 BEND 10 5 4 2.1461118 122.9631499 24 TORSION 10 5 4 9 -3.0460462 -174.5255940 25 STRETCH 11 6 2.0750085 1.0980473 26 BEND 11 6 5 1.9626953 112.4541597 27 TORSION 11 6 5 10 2.1976680 125.9171029 28 STRETCH 12 7 2.0747229 1.0978962 29 BEND 12 7 6 2.0743893 118.8537534 30 TORSION 12 7 6 11 -3.1082374 -178.0888843 31 STRETCH 13 8 2.0571455 1.0885946 32 BEND 13 8 7 1.9449653 111.4383019 33 TORSION 13 8 7 12 2.0437566 117.0986267 34 STRETCH 14 8 2.0570257 1.0885312 35 BEND 14 8 7 1.9367906 110.9699249 36 TORSION 14 8 7 12 -2.0841475 -119.4128565 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 1.0053022 H 2 1.0036080 1 119.7460942 C 2 1.3118200 3 121.1728969 1 -179.4691528 0 C 4 1.4429658 3 110.3003213 2 175.5267405 0 C 5 1.3580529 4 119.0079324 3 174.5327197 0 C 6 1.4635848 5 109.9150118 4 174.9102843 0 C 7 1.3552253 6 120.0715116 5 178.6192733 0 H 4 1.0905542 3 118.1960386 2 -55.7725375 0 H 5 1.0892136 4 122.9631499 9 -174.5255940 0 H 6 1.0980473 5 112.4541597 10 125.9171029 0 H 7 1.0978962 6 118.8537534 11 -178.0888843 0 H 8 1.0885946 7 111.4383019 12 117.0986267 0 H 8 1.0885312 7 110.9699249 12 -119.4128565 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 1.0053022 * 1.7375376 * 2.0033449 * 2 N 1.0053022 * 0.0000000 1.0036080 * 1.3118200 * 3 H 1.7375376 * 1.0036080 * 0.0000000 2.0226357 * 4 C 2.0033449 * 1.3118200 * 2.0226357 * 0.0000000 5 C 3.4007273 2.5485405 * 2.8632787 * 1.4429658 * 6 C 4.3981169 3.6955290 4.1657062 2.4139225 * 7 C 5.6698977 4.8566451 5.1194166 3.6715402 8 C 6.8320545 6.0860731 6.4260338 4.8374409 9 H 2.1906277 * 1.8793684 * 2.7138154 * 1.0905542 * 10 H 3.9621937 3.0314905 3.0567608 2.2313353 * 11 H 4.8212179 4.1610638 4.6312867 2.9280739 * 12 H 6.0169350 5.1789304 5.3495956 4.0943499 13 H 7.4660003 6.6851425 6.9554308 5.4738209 14 H 6.7892651 6.1663665 6.6609660 4.8627626 C C C C 1 H 3.4007273 4.3981169 5.6698977 6.8320545 2 N 2.5485405 * 3.6955290 4.8566451 6.0860731 3 H 2.8632787 * 4.1657062 5.1194166 6.4260338 4 C 1.4429658 * 2.4139225 * 3.6715402 4.8374409 5 C 0.0000000 1.3580529 * 2.3109438 * 3.5759271 6 C 1.3580529 * 0.0000000 1.4635848 * 2.4426398 * 7 C 2.3109438 * 1.4635848 * 0.0000000 1.3552253 * 8 C 3.5759271 2.4426398 * 1.3552253 * 0.0000000 9 H 2.0933562 * 2.6131255 * 4.0130020 5.0079442 10 H 1.0892136 * 1.9994832 * 2.3060596 * 3.6470389 11 H 2.0467366 * 1.0980473 * 1.8378930 * 2.4708025 * 12 H 2.7398551 * 2.2132156 * 1.0978962 * 1.8338583 * 13 H 4.1830739 3.1417059 2.0248725 * 1.0885946 * 14 H 3.8195585 2.4973602 * 2.0192628 * 1.0885312 * H H H H 1 H 2.1906277 * 3.9621937 4.8212179 6.0169350 2 N 1.8793684 * 3.0314905 4.1610638 5.1789304 3 H 2.7138154 * 3.0567608 4.6312867 5.3495956 4 C 1.0905542 * 2.2313353 * 2.9280739 * 4.0943499 5 C 2.0933562 * 1.0892136 * 2.0467366 * 2.7398551 * 6 C 2.6131255 * 1.9994832 * 1.0980473 * 2.2132156 * 7 C 4.0130020 2.3060596 * 1.8378930 * 1.0978962 * 8 C 5.0079442 3.6470389 2.4708025 * 1.8338583 * 9 H 0.0000000 3.0970175 2.7735243 * 4.6516891 10 H 3.0970175 0.0000000 2.8048169 * 2.3129902 * 11 H 2.7735243 * 2.8048169 * 0.0000000 2.8732329 * 12 H 4.6516891 2.3129902 * 2.8732329 * 0.0000000 13 H 5.5643390 4.2639637 2.8394866 * 2.5939080 * 14 H 4.8535188 4.1310953 2.4262274 * 2.6049531 * H H 1 H 7.4660003 6.7892651 2 N 6.6851425 6.1663665 3 H 6.9554308 6.6609660 4 C 5.4738209 4.8627626 5 C 4.1830739 3.8195585 6 C 3.1417059 2.4973602 * 7 C 2.0248725 * 2.0192628 * 8 C 1.0885946 * 1.0885312 * 9 H 5.5643390 4.8535188 10 H 4.2639637 4.1310953 11 H 2.8394866 * 2.4262274 * 12 H 2.5939080 * 2.6049531 * 13 H 0.0000000 1.7878788 * 14 H 1.7878788 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 30.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 35.2 SECONDS, CPU UTILIZATION IS 85.64% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 30.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 35.3 SECONDS, CPU UTILIZATION IS 85.28% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-03 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -247.755970602 -247.755970602 0.199336113 0.031878396 2359927 53973 2 1 0 -247.794372805 -0.038402203 0.027581918 0.008915451 2343950 60627 3 2 0 -247.799721216 -0.005348411 0.009394637 0.004963789 2332578 63144 4 3 0 -247.800668198 -0.000946983 0.005923218 0.001525121 2309328 66648 5 4 0 -247.800909185 -0.000240987 0.004680367 0.000871861 2295402 68623 6 5 0 -247.800961801 -0.000052616 0.001198451 0.000386274 2276315 71002 7 6 0 -247.800969958 -0.000008157 0.001151405 0.000152142 2235960 74670 8 7 0 -247.800972849 -0.000002891 0.000307074 0.000098545 2217594 76490 9 8 0 -247.800973434 -0.000000586 0.000134255 0.000035673 2179245 80184 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.5 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.6 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -247.8009734342 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.55 TOTAL CPU TIME = 45.7 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 53.0 SECONDS, CPU UTILIZATION IS 86.22% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 45.9 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 53.2 SECONDS, CPU UTILIZATION IS 86.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.32 TOTAL CPU TIME = 48.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 55.5 SECONDS, CPU UTILIZATION IS 86.84% NSERCH= 1 ENERGY= -247.8009734 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0027621 -0.0071770 -0.0145066 2 N 7.0 0.0066057 -0.0356156 0.0210253 3 H 1.0 0.0056679 0.0002515 0.0203758 4 C 6.0 -0.0272563 0.0232513 -0.1104023 5 C 6.0 0.0749169 -0.0243846 0.0918535 6 C 6.0 -0.0554784 -0.0568735 -0.1026647 7 C 6.0 -0.0071852 -0.0030318 0.1251638 8 C 6.0 0.0171941 0.0955731 -0.0935404 9 H 1.0 -0.0193704 0.0214648 0.0441612 10 H 1.0 0.0258683 0.0018609 -0.0072880 11 H 1.0 0.0236565 0.0714209 0.0233105 12 H 1.0 0.0277626 -0.0522504 -0.0326115 13 H 1.0 -0.0497543 -0.0335998 0.0358483 14 H 1.0 -0.0198653 -0.0008896 -0.0007250 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 1.0053022 0.0101192 2 STRETCH 3 2 1.0036080 0.0144653 3 BEND 3 2 1 119.7460942 0.0121840 4 STRETCH 4 2 1.3118200 -0.0269394 5 BEND 4 2 3 121.1728969 -0.0283733 6 TORSION 4 2 3 1 -179.4691528 -0.0185173 7 STRETCH 5 4 1.4429658 0.0365652 8 BEND 5 4 3 110.3003213 -0.0011377 9 TORSION 5 4 3 2 175.5267405 0.1405413 10 STRETCH 6 5 1.3580529 -0.0596758 11 BEND 6 5 4 119.0079324 0.0026099 12 TORSION 6 5 4 3 174.5327197 0.1421802 13 STRETCH 7 6 1.4635848 -0.0207833 14 BEND 7 6 5 109.9150118 -0.0455450 15 TORSION 7 6 5 4 174.9102843 0.1199016 16 STRETCH 8 7 1.3552253 -0.0695701 17 BEND 8 7 6 120.0715116 0.0327658 18 TORSION 8 7 6 5 178.6192733 0.0672482 19 STRETCH 9 4 1.0905542 0.0015523 20 BEND 9 4 3 118.1960386 -0.2097478 21 TORSION 9 4 3 2 -55.7725375 -0.1405409 22 STRETCH 10 5 1.0892136 0.0091590 23 BEND 10 5 4 122.9631499 -0.0510262 24 TORSION 10 5 4 9 -174.5255940 -0.1448779 25 STRETCH 11 6 1.0980473 -0.0060697 26 BEND 11 6 5 112.4541597 -0.0997067 27 TORSION 11 6 5 10 125.9171029 -0.1646493 28 STRETCH 12 7 1.0978962 -0.0086564 29 BEND 12 7 6 118.8537534 0.0750807 30 TORSION 12 7 6 11 -178.0888843 -0.0582942 31 STRETCH 13 8 1.0885946 0.0021859 32 BEND 13 8 7 111.4383019 -0.0758701 33 TORSION 13 8 7 12 117.0986267 0.1136776 34 STRETCH 14 8 1.0885312 0.0021494 35 BEND 14 8 7 110.9699249 -0.0406737 36 TORSION 14 8 7 12 -119.4128565 -0.0011384 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.1251584 RMS GRADIENT = 0.0490158 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1767939492 PREDICTED ENERGY CHANGE WAS -0.2015734299 RATIO= 0.877 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.777823 TRIM/QA LAMBDA FOR NON-TS MODES = -0.70326291 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.14672006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.01459044 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00010593 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 1NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7181980423 -0.4998670446 -0.2857756070 N 7.0 -2.9814172641 0.1051730959 0.0167336626 H 1.0 -3.2167517017 1.0001085654 0.3883580279 C 6.0 -1.7360682233 -0.3186107716 -0.0596821131 C 6.0 -0.4843931031 0.3486305814 0.0349874467 C 6.0 0.6903754475 -0.3656437731 0.0110078016 C 6.0 1.8902934637 0.4618650177 -0.0975179506 C 6.0 3.1025573566 -0.1964829731 0.0117699319 H 1.0 -1.7214376407 -1.3763220386 0.1887376258 H 1.0 -0.3814968808 1.4233724819 -0.0021315712 H 1.0 0.8151593465 -1.1766249876 0.7271888798 H 1.0 1.7426351977 1.3259231236 -0.7481031247 H 1.0 3.6347637791 -0.0765510070 0.9521862755 H 1.0 3.0396209346 -1.2449920364 -0.2690096563 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8901335 1.0002156 2 STRETCH 3 2 1.8844240 0.9971943 3 BEND 3 2 1 2.0734468 118.7997505 4 STRETCH 4 2 2.4900870 1.3176974 5 BEND 4 2 3 2.1332701 122.2273719 6 TORSION 4 2 3 1 -3.1130528 -178.3647870 7 STRETCH 5 4 2.6863796 1.4215709 8 BEND 5 4 3 1.8988274 108.7947975 9 TORSION 5 4 3 2 2.9313044 167.9513703 10 STRETCH 6 5 2.5985237 1.3750796 11 BEND 6 5 4 2.1027908 120.4810408 12 TORSION 6 5 4 3 2.9422546 168.5787698 13 STRETCH 7 6 2.7620735 1.4616265 14 BEND 7 6 5 1.9916801 114.1148643 15 TORSION 7 6 5 4 2.9803070 170.7590147 16 STRETCH 8 7 2.6150351 1.3838171 17 BEND 8 7 6 2.0308118 116.3569456 18 TORSION 8 7 6 5 3.0301605 173.6154103 19 STRETCH 9 4 2.0533589 1.0865908 20 BEND 9 4 3 2.2029744 126.2211338 21 TORSION 9 4 3 2 -0.8334124 -47.7510154 22 STRETCH 10 5 2.0414601 1.0802942 23 BEND 10 5 4 2.1514055 123.2664533 24 TORSION 10 5 4 9 -2.9370976 -168.2832950 25 STRETCH 11 6 2.0581336 1.0891175 26 BEND 11 6 5 2.0637207 118.2424852 27 TORSION 11 6 5 10 2.3311290 133.5638519 28 STRETCH 12 7 2.0628854 1.0916320 29 BEND 12 7 6 1.9620369 112.4164358 30 TORSION 12 7 6 11 -3.0551609 -175.0478251 31 STRETCH 13 8 2.0545157 1.0872029 32 BEND 13 8 7 2.0315963 116.4018961 33 TORSION 13 8 7 12 1.9141017 109.6699499 34 STRETCH 14 8 2.0546540 1.0872761 35 BEND 14 8 7 1.9689116 112.8103234 36 TORSION 14 8 7 12 -2.1005311 -120.3515650 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 1.0002156 H 2 0.9971943 1 118.7997505 C 2 1.3176974 3 122.2273719 1 -178.3647870 0 C 4 1.4215709 3 108.7947975 2 167.9513703 0 C 5 1.3750796 4 120.4810408 3 168.5787698 0 C 6 1.4616265 5 114.1148643 4 170.7590147 0 C 7 1.3838171 6 116.3569456 5 173.6154103 0 H 4 1.0865908 3 126.2211338 2 -47.7510154 0 H 5 1.0802942 4 123.2664533 9 -168.2832950 0 H 6 1.0891175 5 118.2424852 10 133.5638519 0 H 7 1.0916320 6 112.4164358 11 -175.0478251 0 H 8 1.0872029 7 116.4018961 12 109.6699499 0 H 8 1.0872761 7 112.8103234 12 -120.3515650 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 1.0002156 * 1.7192532 * 2.0032001 * 2 N 1.0002156 * 0.0000000 0.9971943 * 1.3176974 * 3 H 1.7192532 * 0.9971943 * 0.0000000 2.0327775 * 4 C 2.0032001 * 1.3176974 * 2.0327775 * 0.0000000 5 C 3.3586205 2.5089309 * 2.8310913 * 1.4215709 * 6 C 4.4205901 3.7018594 4.1561178 2.4279288 * 7 C 5.6934652 4.8860872 5.1582644 3.7095920 8 C 6.8339798 6.0914504 6.4426172 4.8406940 9 H 2.2316784 * 1.9524246 * 2.8148241 * 1.0865908 * 10 H 3.8617197 2.9150629 * 2.8931478 * 2.2074151 * 11 H 4.6941908 4.0696126 4.5944839 2.8043032 * 12 H 5.7765003 4.9388134 5.0983544 3.9089375 13 H 7.4684532 6.6844556 6.9584742 5.4706770 14 H 6.7987947 6.1771754 6.6794317 4.8692101 C C C C 1 H 3.3586205 4.4205901 5.6934652 6.8339798 2 N 2.5089309 * 3.7018594 4.8860872 6.0914504 3 H 2.8310913 * 4.1561178 5.1582644 6.4426172 4 C 1.4215709 * 2.4279288 * 3.7095920 4.8406940 5 C 0.0000000 1.3750796 * 2.3810745 * 3.6282091 6 C 1.3750796 * 0.0000000 1.4616265 * 2.4181062 * 7 C 2.3810745 * 1.4616265 * 0.0000000 1.3838171 * 8 C 3.6282091 2.4181062 * 1.3838171 * 0.0000000 9 H 2.1282340 * 2.6210496 * 4.0626931 4.9693325 10 H 1.0802942 * 2.0855844 * 2.4687297 * 3.8422336 11 H 2.1199962 * 1.0891175 * 2.1261948 * 2.5893421 * 12 H 2.5549925 * 2.1318768 * 1.0916320 * 2.1781909 * 13 H 4.2414015 3.1046440 2.1059315 * 1.0872029 * 14 H 3.8795260 2.5240082 * 2.0648787 * 1.0872761 * H H H H 1 H 2.2316784 * 3.8617197 4.6941908 5.7765003 2 N 1.9524246 * 2.9150629 * 4.0696126 4.9388134 3 H 2.8148241 * 2.8931478 * 4.5944839 5.0983544 4 C 1.0865908 * 2.2074151 * 2.8043032 * 3.9089375 5 C 2.1282340 * 1.0802942 * 2.1199962 * 2.5549925 * 6 C 2.6210496 * 2.0855844 * 1.0891175 * 2.1318768 * 7 C 4.0626931 2.4687297 * 2.1261948 * 1.0916320 * 8 C 4.9693325 3.8422336 2.5893421 * 2.1781909 * 9 H 0.0000000 3.1096884 2.6007947 * 4.4921710 10 H 3.1096884 0.0000000 2.9536217 * 2.2534212 * 11 H 2.6007947 * 2.9536217 * 0.0000000 3.0494991 12 H 4.4921710 2.2534212 * 3.0494991 0.0000000 13 H 5.5642746 4.3921342 3.0349556 2.9048353 * 14 H 4.7848155 4.3468886 2.4383016 * 2.9191278 * H H 1 H 7.4684532 6.7987947 2 N 6.6844556 6.1771754 3 H 6.9584742 6.6794317 4 C 5.4706770 4.8692101 5 C 4.2414015 3.8795260 6 C 3.1046440 2.5240082 * 7 C 2.1059315 * 2.0648787 * 8 C 1.0872029 * 1.0872761 * 9 H 5.5642746 4.7848155 10 H 4.3921342 4.3468886 11 H 3.0349556 2.4383016 * 12 H 2.9048353 * 2.9191278 * 13 H 0.0000000 1.7918619 * 14 H 1.7918619 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 48.2 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 55.9 SECONDS, CPU UTILIZATION IS 86.35% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 48.3 ( 0.8 MIN) TOTAL WALL CLOCK TIME= 56.1 SECONDS, CPU UTILIZATION IS 85.98% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -247.891623080 -247.891623080 0.085713042 0.026633326 2349414 54303 2 1 0 -247.932119300 -0.040496221 0.051567760 0.009881776 2334223 60651 3 2 0 -247.938213384 -0.006094083 0.013215825 0.003851018 2325871 62795 4 3 0 -247.938839255 -0.000625872 0.005516574 0.001533440 2301307 66805 5 4 0 -247.938989723 -0.000150468 0.002242979 0.000669691 2274805 69921 6 5 0 -247.939009916 -0.000020193 0.000838678 0.000172431 2246543 73373 7 6 0 -247.939011928 -0.000002012 0.000438657 0.000102278 2202436 78523 8 7 0 -247.939012451 -0.000000523 0.000106783 0.000039951 2164589 81692 9 8 0 -247.939012537 -0.000000086 0.000052432 0.000013924 2116037 85946 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 15.2 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.5 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -247.9390125370 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 15.29 TOTAL CPU TIME = 63.6 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 73.4 SECONDS, CPU UTILIZATION IS 86.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 63.7 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 73.6 SECONDS, CPU UTILIZATION IS 86.59% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.29 TOTAL CPU TIME = 66.0 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 75.9 SECONDS, CPU UTILIZATION IS 87.00% NSERCH= 2 ENERGY= -247.9390125 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0004394 -0.0038962 -0.0117162 2 N 7.0 -0.0026037 -0.0152763 0.0113430 3 H 1.0 0.0024116 -0.0046425 0.0148857 4 C 6.0 -0.0227238 0.0174107 -0.0670916 5 C 6.0 0.0474353 -0.0029122 0.0244622 6 C 6.0 -0.0312203 -0.0435743 -0.0415653 7 C 6.0 0.0154717 0.0295173 0.0755407 8 C 6.0 0.0402606 0.0370756 -0.0662742 9 H 1.0 -0.0113278 0.0027598 0.0315851 10 H 1.0 0.0118782 0.0054698 0.0100710 11 H 1.0 0.0070334 0.0262985 0.0339678 12 H 1.0 -0.0067595 -0.0185666 -0.0396302 13 H 1.0 -0.0444974 -0.0281331 0.0335914 14 H 1.0 -0.0057979 -0.0015304 -0.0091695 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 1.0002156 0.0055767 2 STRETCH 3 2 0.9971943 0.0064927 3 BEND 3 2 1 118.7997505 0.0113888 4 STRETCH 4 2 1.3176974 -0.0113505 5 BEND 4 2 3 122.2273719 -0.0126256 6 TORSION 4 2 3 1 -178.3647870 -0.0152918 7 STRETCH 5 4 1.4215709 0.0328729 8 BEND 5 4 3 108.7947975 0.0217509 9 TORSION 5 4 3 2 167.9513703 0.0521621 10 STRETCH 6 5 1.3750796 -0.0221219 11 BEND 6 5 4 120.4810408 0.0152043 12 TORSION 6 5 4 3 168.5787698 0.0308690 13 STRETCH 7 6 1.4616265 0.0097519 14 BEND 7 6 5 114.1148643 -0.0273807 15 TORSION 7 6 5 4 170.7590147 0.0081415 16 STRETCH 8 7 1.3838171 -0.0156224 17 BEND 8 7 6 116.3569456 0.0136620 18 TORSION 8 7 6 5 173.6154103 -0.0117589 19 STRETCH 9 4 1.0865908 0.0043822 20 BEND 9 4 3 126.2211338 -0.0729200 21 TORSION 9 4 3 2 -47.7510154 -0.0619804 22 STRETCH 10 5 1.0802942 0.0062270 23 BEND 10 5 4 123.2664533 0.0168515 24 TORSION 10 5 4 9 -168.2832950 -0.0340172 25 STRETCH 11 6 1.0891175 0.0035600 26 BEND 11 6 5 118.2424852 0.0010853 27 TORSION 11 6 5 10 133.5638519 -0.0538466 28 STRETCH 12 7 1.0916320 0.0098370 29 BEND 12 7 6 112.4164358 0.0378126 30 TORSION 12 7 6 11 -175.0478251 0.0323576 31 STRETCH 13 8 1.0872029 0.0041704 32 BEND 13 8 7 116.4018961 -0.0568816 33 TORSION 13 8 7 12 109.6699499 0.1027223 34 STRETCH 14 8 1.0872761 0.0041794 35 BEND 14 8 7 112.8103234 -0.0149238 36 TORSION 14 8 7 12 -120.3515650 0.0133664 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0755388 RMS GRADIENT = 0.0296950 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1380391027 PREDICTED ENERGY CHANGE WAS -0.1599295547 RATIO= 0.863 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.927375 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16827552 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.11387259 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.01133305 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00002408 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 1NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.6858163802 -0.4885455481 -0.2714765665 N 7.0 -2.9364273097 0.1012391271 0.0081265407 H 1.0 -3.1786796007 0.9977991519 0.3514410882 C 6.0 -1.6954142589 -0.3695420834 -0.0226848449 C 6.0 -0.5354201249 0.3856706454 -0.0122007592 C 6.0 0.6832495662 -0.2887626350 0.0500290352 C 6.0 1.8975306772 0.4810765166 -0.1095101741 C 6.0 3.0748095468 -0.2596662679 0.0241668246 H 1.0 -1.5997928089 -1.4415016583 0.0711911668 H 1.0 -0.6164987332 1.4450983802 0.1319724545 H 1.0 0.6597839448 -1.2460866172 0.5536009200 H 1.0 1.6409290053 1.3570531021 -0.6784158002 H 1.0 3.8235514518 -0.1129945220 0.7908590931 H 1.0 2.9782851244 -1.3075605027 -0.2262269023 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8779806 0.9937846 2 STRETCH 3 2 1.8710873 0.9901368 3 BEND 3 2 1 2.0380576 116.7720985 4 STRETCH 4 2 2.5089254 1.3276663 5 BEND 4 2 3 2.1625584 123.9054709 6 TORSION 4 2 3 1 -3.0711966 -175.9666020 7 STRETCH 5 4 2.6157812 1.3842119 8 BEND 5 4 3 1.8140365 103.9366374 9 TORSION 5 4 3 2 2.8215813 161.6646994 10 STRETCH 6 5 2.6347203 1.3942341 11 BEND 6 5 4 2.0588555 117.9637302 12 TORSION 6 5 4 3 2.9041436 166.3951694 13 STRETCH 7 6 2.7336333 1.4465765 14 BEND 7 6 5 2.0616309 118.1227505 15 TORSION 7 6 5 4 3.0071170 172.2951121 16 STRETCH 8 7 2.6405869 1.3973385 17 BEND 8 7 6 1.9982524 114.4914288 18 TORSION 8 7 6 5 3.0950799 177.3350146 19 STRETCH 9 4 2.0414757 1.0803025 20 BEND 9 4 3 2.3594776 135.1881071 21 TORSION 9 4 3 2 -0.6913729 -39.6127505 22 STRETCH 10 5 2.0262822 1.0722625 23 BEND 10 5 4 2.0677067 118.4708700 24 TORSION 10 5 4 9 -2.8897627 -165.5712050 25 STRETCH 11 6 2.0445791 1.0819448 26 BEND 11 6 5 2.0151006 115.4567595 27 TORSION 11 6 5 10 2.4347556 139.5012206 28 STRETCH 12 7 2.0325169 1.0755617 29 BEND 12 7 6 1.8665893 106.9476861 30 TORSION 12 7 6 11 3.0984708 177.5293019 31 STRETCH 13 8 2.0440023 1.0816395 32 BEND 13 8 7 2.1884691 125.3900453 33 TORSION 13 8 7 12 1.6277528 93.2633644 34 STRETCH 14 8 2.0441353 1.0817099 35 BEND 14 8 7 2.0000727 114.5957236 36 TORSION 14 8 7 12 -2.1454482 -122.9251273 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9937846 H 2 0.9901368 1 116.7720985 C 2 1.3276663 3 123.9054709 1 -175.9666020 0 C 4 1.3842119 3 103.9366374 2 161.6646994 0 C 5 1.3942341 4 117.9637302 3 166.3951694 0 C 6 1.4465765 5 118.1227505 4 172.2951121 0 C 7 1.3973385 6 114.4914288 5 177.3350146 0 H 4 1.0803025 3 135.1881071 2 -39.6127505 0 H 5 1.0722625 4 118.4708700 9 -165.5712050 0 H 6 1.0819448 5 115.4567595 10 139.5012206 0 H 7 1.0755617 6 106.9476861 11 177.5293019 0 H 8 1.0816395 7 125.3900453 12 93.2633644 0 H 8 1.0817099 7 114.5957236 12 -122.9251273 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9937846 * 1.6895072 * 2.0094178 * 2 N 0.9937846 * 0.0000000 0.9901368 * 1.3276663 * 3 H 1.6895072 * 0.9901368 * 0.0000000 2.0517476 * 4 C 2.0094178 * 1.3276663 * 2.0517476 * 0.0000000 5 C 3.2797065 2.4178813 * 2.7374728 * 1.3842119 * 6 C 4.3854323 3.6408677 4.0817383 2.3811456 * 7 C 5.6692296 4.8502850 5.1232206 3.6932836 8 C 6.7709566 6.0220826 6.3870536 4.7717191 9 H 2.3188447 * 2.0422091 * 2.9191800 * 1.0803025 * 10 H 3.6499946 2.6839084 * 2.6101751 * 2.1168131 * 11 H 4.4876345 3.8788612 4.4508083 2.5782541 * 12 H 5.6520837 4.7958941 4.9414872 3.8134368 13 H 7.5934314 6.8085152 7.1033929 5.5845011 14 H 6.7143936 6.0846907 6.5997423 4.7712445 C C C C 1 H 3.2797065 4.3854323 5.6692296 6.7709566 2 N 2.4178813 * 3.6408677 4.8502850 6.0220826 3 H 2.7374728 * 4.0817383 5.1232206 6.3870536 4 C 1.3842119 * 2.3811456 * 3.6932836 4.7717191 5 C 0.0000000 1.3942341 * 2.4367645 * 3.6676342 6 C 1.3942341 * 0.0000000 1.4465765 * 2.3918768 * 7 C 2.4367645 * 1.4465765 * 0.0000000 1.3973385 * 8 C 3.6676342 2.3918768 * 1.3973385 * 0.0000000 9 H 2.1162235 * 2.5576430 * 3.9950258 4.8219139 10 H 1.0722625 * 2.1684867 * 2.7033305 * 4.0673826 11 H 2.1003038 * 1.0819448 * 2.2259438 * 2.6618930 * 12 H 2.4746559 * 2.0387475 * 1.0755617 * 2.2723154 * 13 H 4.4602921 3.2312876 2.2075193 * 1.0816395 * 14 H 3.9062723 2.5261541 * 2.0930541 * 1.0817099 * H H H H 1 H 2.3188447 * 3.6499946 4.4876345 5.6520837 2 N 2.0422091 * 2.6839084 * 3.8788612 4.7958941 3 H 2.9191800 * 2.6101751 * 4.4508083 4.9414872 4 C 1.0803025 * 2.1168131 * 2.5782541 * 3.8134368 5 C 2.1162235 * 1.0722625 * 2.1003038 * 2.4746559 * 6 C 2.5576430 * 2.1684867 * 1.0819448 * 2.0387475 * 7 C 3.9950258 2.7033305 * 2.2259438 * 1.0755617 * 8 C 4.8219139 4.0673826 2.6618930 * 2.2723154 * 9 H 0.0000000 3.0500855 2.3187482 * 4.3469641 10 H 3.0500855 0.0000000 3.0081796 2.4000961 * 11 H 2.3187482 * 3.0081796 0.0000000 3.0425067 12 H 4.3469641 2.4000961 * 3.0425067 0.0000000 13 H 5.6298771 4.7514030 3.3689188 3.0139093 14 H 4.5896836 4.5417958 2.4469079 * 3.0154870 H H 1 H 7.5934314 6.7143936 2 N 6.8085152 6.0846907 3 H 7.1033929 6.5997423 4 C 5.5845011 4.7712445 5 C 4.4602921 3.9062723 6 C 3.2312876 2.5261541 * 7 C 2.2075193 * 2.0930541 * 8 C 1.0816395 * 1.0817099 * 9 H 5.6298771 4.5896836 10 H 4.7514030 4.5417958 11 H 3.3689188 2.4469079 * 12 H 3.0139093 3.0154870 13 H 0.0000000 1.7821131 * 14 H 1.7821131 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 66.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 76.2 SECONDS, CPU UTILIZATION IS 86.71% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 66.1 ( 1.1 MIN) TOTAL WALL CLOCK TIME= 76.4 SECONDS, CPU UTILIZATION IS 86.48% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -247.976417911 -247.976417911 0.038389033 0.021106436 2368406 53925 2 1 0 -247.997308314 -0.020890404 0.021548004 0.005923566 2349412 61072 3 2 0 -248.000060883 -0.002752569 0.007784169 0.002557720 2335973 63856 4 3 0 -248.000293730 -0.000232847 0.002407690 0.000815213 2305322 68368 5 4 0 -248.000346226 -0.000052496 0.000885967 0.000230663 2272599 71596 6 5 0 -248.000351126 -0.000004900 0.000360568 0.000062355 2231512 75751 7 6 0 -248.000351450 -0.000000324 0.000211696 0.000034990 2175313 81646 8 7 0 -248.000351524 -0.000000074 0.000046565 0.000010784 2130981 85231 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.6 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.0003515245 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 13.63 TOTAL CPU TIME = 79.7 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 91.9 SECONDS, CPU UTILIZATION IS 86.77% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 79.9 ( 1.3 MIN) TOTAL WALL CLOCK TIME= 92.1 SECONDS, CPU UTILIZATION IS 86.80% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.31 TOTAL CPU TIME = 82.2 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 94.4 SECONDS, CPU UTILIZATION IS 87.12% NSERCH= 3 ENERGY= -248.0003515 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0040260 0.0004302 -0.0075961 2 N 7.0 -0.0075065 0.0162523 0.0046104 3 H 1.0 -0.0026830 -0.0099620 0.0090988 4 C 6.0 0.0095718 -0.0004429 -0.0255051 5 C 6.0 0.0049040 0.0104292 -0.0180549 6 C 6.0 -0.0004454 -0.0333551 -0.0060447 7 C 6.0 0.0131168 0.0547506 0.0378074 8 C 6.0 0.0378139 0.0066711 -0.0465278 9 H 1.0 0.0030146 -0.0020391 0.0169429 10 H 1.0 -0.0054853 -0.0027023 0.0177266 11 H 1.0 -0.0083098 0.0099770 0.0236394 12 H 1.0 -0.0253842 -0.0252126 -0.0289503 13 H 1.0 -0.0241349 -0.0253827 0.0339041 14 H 1.0 0.0015020 0.0005863 -0.0110508 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9937846 -0.0011541 2 STRETCH 3 2 0.9901368 -0.0056592 3 BEND 3 2 1 116.7720985 0.0078860 4 STRETCH 4 2 1.3276663 0.0086219 5 BEND 4 2 3 123.9054709 0.0134645 6 TORSION 4 2 3 1 -175.9666020 -0.0124494 7 STRETCH 5 4 1.3842119 -0.0076766 8 BEND 5 4 3 103.9366374 0.0146534 9 TORSION 5 4 3 2 161.6646994 -0.0294935 10 STRETCH 6 5 1.3942341 0.0008060 11 BEND 6 5 4 117.9637302 -0.0196097 12 TORSION 6 5 4 3 166.3951694 -0.0437206 13 STRETCH 7 6 1.4465765 0.0101536 14 BEND 7 6 5 118.1227505 -0.0201066 15 TORSION 7 6 5 4 172.2951121 -0.0491069 16 STRETCH 8 7 1.3973385 0.0201339 17 BEND 8 7 6 114.4914288 -0.0021064 18 TORSION 8 7 6 5 177.3350146 -0.0371536 19 STRETCH 9 4 1.0803025 0.0037624 20 BEND 9 4 3 135.1881071 0.0123506 21 TORSION 9 4 3 2 -39.6127505 0.0065817 22 STRETCH 10 5 1.0722625 0.0001283 23 BEND 10 5 4 118.4708700 -0.0163405 24 TORSION 10 5 4 9 -165.5712050 0.0417194 25 STRETCH 11 6 1.0819448 0.0023549 26 BEND 11 6 5 115.4567595 -0.0031879 27 TORSION 11 6 5 10 139.5012206 0.0103902 28 STRETCH 12 7 1.0755617 0.0008348 29 BEND 12 7 6 106.9476861 -0.0018564 30 TORSION 12 7 6 11 177.5293019 0.0537670 31 STRETCH 13 8 1.0816395 0.0038831 32 BEND 13 8 7 125.3900453 -0.0147517 33 TORSION 13 8 7 12 93.2633644 0.0800725 34 STRETCH 14 8 1.0817099 0.0018562 35 BEND 14 8 7 114.5957236 -0.0019676 36 TORSION 14 8 7 12 -122.9251273 0.0203916 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0547512 RMS GRADIENT = 0.0202324 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0613389875 PREDICTED ENERGY CHANGE WAS -0.0683100769 RATIO= 0.898 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.886715 TRIM/QA LAMBDA FOR NON-TS MODES = -0.09214469 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.29038251 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.01028133 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00010796 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 1NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7503608551 -0.4432378927 -0.2070627440 N 7.0 -2.9452440502 0.1068553850 -0.0242721579 H 1.0 -3.1388230052 1.0411386145 0.2516536074 C 6.0 -1.7197634860 -0.4022463404 -0.0029185972 C 6.0 -0.5746304964 0.3665563343 -0.0128269148 C 6.0 0.6949159212 -0.2422618592 0.0448617885 C 6.0 1.9240528568 0.5022851018 -0.0096844504 C 6.0 3.0713923424 -0.2857854666 -0.0149116150 H 1.0 -1.5673975074 -1.4620770728 0.0875717645 H 1.0 -0.5812636633 1.4323026754 0.0815201957 H 1.0 0.7840263629 -1.2002536425 0.5396062069 H 1.0 1.7354162469 1.3042413373 -0.7014657817 H 1.0 4.0832094457 -0.0724802848 0.2786314462 H 1.0 2.9222348188 -1.3526183053 -0.0470302980 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8747645 0.9920827 2 STRETCH 3 2 1.8769203 0.9932235 3 BEND 3 2 1 1.9982947 114.4938529 4 STRETCH 4 2 2.5080325 1.3271937 5 BEND 4 2 3 2.1368703 122.4336506 6 TORSION 4 2 3 1 -3.0156445 -172.7837012 7 STRETCH 5 4 2.6065106 1.3793061 8 BEND 5 4 3 1.7558873 100.6049328 9 TORSION 5 4 3 2 2.8336282 162.3549375 10 STRETCH 6 5 2.6629288 1.4091613 11 BEND 6 5 4 2.1023352 120.4549314 12 TORSION 6 5 4 3 2.9639085 169.8194472 13 STRETCH 7 6 2.7175962 1.4380901 14 BEND 7 6 5 2.1469282 123.0099266 15 TORSION 7 6 5 4 3.1020809 177.7361455 16 STRETCH 8 7 2.6303672 1.3919305 17 BEND 8 7 6 1.9949277 114.3009364 18 TORSION 8 7 6 5 -3.0810293 -176.5299779 19 STRETCH 9 4 2.0305940 1.0745441 20 BEND 9 4 3 2.4750311 141.8088334 21 TORSION 9 4 3 2 -0.6258547 -35.8588321 22 STRETCH 10 5 2.0218837 1.0699349 23 BEND 10 5 4 2.1524676 123.3273094 24 TORSION 10 5 4 9 -2.9410216 -168.5081247 25 STRETCH 11 6 2.0444538 1.0818784 26 BEND 11 6 5 2.0663245 118.3916731 27 TORSION 11 6 5 10 2.5023764 143.3756069 28 STRETCH 12 7 2.0329087 1.0757690 29 BEND 12 7 6 1.8343100 105.0982241 30 TORSION 12 7 6 11 2.9306717 167.9151176 31 STRETCH 13 8 2.0312932 1.0749142 32 BEND 13 8 7 2.2949722 131.4922198 33 TORSION 13 8 7 12 1.2736973 72.9774794 34 STRETCH 14 8 2.0365354 1.0776882 35 BEND 14 8 7 2.0336412 116.5190577 36 TORSION 14 8 7 12 -2.2132073 -126.8074393 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9920827 H 2 0.9932235 1 114.4938529 C 2 1.3271937 3 122.4336506 1 -172.7837012 0 C 4 1.3793061 3 100.6049328 2 162.3549375 0 C 5 1.4091613 4 120.4549314 3 169.8194472 0 C 6 1.4380901 5 123.0099266 4 177.7361455 0 C 7 1.3919305 6 114.3009364 5 -176.5299779 0 H 4 1.0745441 3 141.8088334 2 -35.8588321 0 H 5 1.0699349 4 123.3273094 9 -168.5081247 0 H 6 1.0818784 5 118.3916731 10 143.3756069 0 H 7 1.0757690 6 105.0982241 11 167.9151176 0 H 8 1.0749142 7 131.4922198 12 72.9774794 0 H 8 1.0776882 7 116.5190577 12 -126.8074393 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9920827 * 1.6696625 * 2.0412449 * 2 N 0.9920827 * 0.0000000 0.9932235 * 1.3271937 * 3 H 1.6696625 * 0.9932235 * 0.0000000 2.0400728 * 4 C 2.0412449 * 1.3271937 * 2.0400728 * 0.0000000 5 C 3.2831018 2.3848237 * 2.6646002 * 1.3793061 * 6 C 4.4569432 3.6575165 4.0481395 2.4204451 * 7 C 5.7560353 4.8853485 5.0981735 3.7544135 8 C 6.8262750 6.0294418 6.3559861 4.7925861 9 H 2.4269676 * 2.0910570 * 2.9601334 * 1.0745441 * 10 H 3.6937934 2.7122695 * 2.5928873 * 2.1607596 * 11 H 4.6573871 3.9917353 4.5271959 2.6833025 * 12 H 5.7785698 4.8786171 4.9735167 3.9164187 13 H 7.8573649 7.0372630 7.3074365 5.8191504 14 H 6.7361796 6.0463121 6.5234735 4.7384914 C C C C 1 H 3.2831018 4.4569432 5.7560353 6.8262750 2 N 2.3848237 * 3.6575165 4.8853485 6.0294418 3 H 2.6646002 * 4.0481395 5.0981735 6.3559861 4 C 1.3793061 * 2.4204451 * 3.7544135 4.7925861 5 C 0.0000000 1.4091613 * 2.5023690 * 3.7039218 6 C 1.4091613 * 0.0000000 1.4380901 * 2.3776264 * 7 C 2.5023690 * 1.4380901 * 0.0000000 1.3919305 * 8 C 3.7039218 2.3776264 * 1.3919305 * 0.0000000 9 H 2.0831626 * 2.5705710 * 4.0072937 4.7867041 10 H 1.0699349 * 2.1057409 * 2.6739226 * 4.0377001 11 H 2.1461650 * 1.0818784 * 2.1213248 * 2.5250317 * 12 H 2.5864633 * 2.0078142 * 1.0757690 * 2.1873212 * 13 H 4.6875552 3.4005892 2.2528734 * 1.0749142 * 14 H 3.8967677 2.4904387 * 2.1067578 * 1.0776882 * H H H H 1 H 2.4269676 * 3.6937934 4.6573871 5.7785698 2 N 2.0910570 * 2.7122695 * 3.9917353 4.8786171 3 H 2.9601334 * 2.5928873 * 4.5271959 4.9735167 4 C 1.0745441 * 2.1607596 * 2.6833025 * 3.9164187 5 C 2.0831626 * 1.0699349 * 2.1461650 * 2.5864633 * 6 C 2.5705710 * 2.1057409 * 1.0818784 * 2.0078142 * 7 C 4.0072937 2.6739226 * 2.1213248 * 1.0757690 * 8 C 4.7867041 4.0377001 2.5250317 * 2.1873212 * 9 H 0.0000000 3.0577656 2.4087509 * 4.3799174 10 H 3.0577656 0.0000000 3.0007020 2.4487696 * 11 H 2.4087509 * 3.0007020 0.0000000 2.9526086 * 12 H 4.3799174 2.4487696 * 2.9526086 * 0.0000000 13 H 5.8220994 4.9051538 3.4963681 2.8927644 * 14 H 4.4929831 4.4773666 2.2224520 * 2.9825706 * H H 1 H 7.8573649 6.7361796 2 N 7.0372630 6.0463121 3 H 7.3074365 6.5234735 4 C 5.8191504 4.7384914 5 C 4.6875552 3.8967677 6 C 3.4005892 2.4904387 * 7 C 2.2528734 * 2.1067578 * 8 C 1.0749142 * 1.0776882 * 9 H 5.8220994 4.4929831 10 H 4.9051538 4.4773666 11 H 3.4963681 2.2224520 * 12 H 2.8927644 * 2.9825706 * 13 H 0.0000000 1.7585992 * 14 H 1.7585992 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 82.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 94.7 SECONDS, CPU UTILIZATION IS 86.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 82.3 ( 1.4 MIN) TOTAL WALL CLOCK TIME= 94.8 SECONDS, CPU UTILIZATION IS 86.77% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -247.985393677 -247.985393677 0.072501800 0.029141178 2334120 55015 2 1 0 -248.022050069 -0.036656392 0.048595632 0.017121336 2314550 62382 3 2 0 -248.031522266 -0.009472197 0.009612947 0.003155608 2307686 64005 4 3 0 -248.032119934 -0.000597668 0.005150914 0.001284837 2279513 68247 5 4 0 -248.032237287 -0.000117353 0.001064077 0.000471506 2263238 70383 6 5 0 -248.032245751 -0.000008464 0.000512497 0.000156859 2211361 76317 7 6 0 -248.032246683 -0.000000932 0.000238719 0.000051111 2159670 80982 8 7 0 -248.032246877 -0.000000193 0.000071647 0.000017546 2117894 85718 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.6 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.0322468768 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 13.58 TOTAL CPU TIME = 95.9 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 110.2 SECONDS, CPU UTILIZATION IS 86.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 96.1 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 110.4 SECONDS, CPU UTILIZATION IS 87.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.28 TOTAL CPU TIME = 98.3 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 112.7 SECONDS, CPU UTILIZATION IS 87.27% NSERCH= 4 ENERGY= -248.0322469 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0006005 0.0063983 -0.0042103 2 N 7.0 -0.0079281 0.0162042 -0.0061044 3 H 1.0 -0.0049916 -0.0072282 0.0096791 4 C 6.0 0.0120885 -0.0109867 -0.0106752 5 C 6.0 -0.0467233 0.0075540 -0.0093129 6 C 6.0 0.0257833 -0.0153607 -0.0475418 7 C 6.0 -0.0047205 0.0490313 0.0710936 8 C 6.0 0.0254517 -0.0019940 -0.0378191 9 H 1.0 0.0121240 0.0024457 0.0126083 10 H 1.0 0.0080384 -0.0036636 0.0151261 11 H 1.0 0.0052586 0.0123928 0.0230329 12 H 1.0 -0.0252123 -0.0348097 -0.0296378 13 H 1.0 -0.0015935 -0.0208580 0.0249275 14 H 1.0 0.0018244 0.0008746 -0.0111660 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9920827 -0.0032593 2 STRETCH 3 2 0.9932235 -0.0062774 3 BEND 3 2 1 114.4938529 -0.0069648 4 STRETCH 4 2 1.3271937 0.0196328 5 BEND 4 2 3 122.4336506 0.0089661 6 TORSION 4 2 3 1 -172.7837012 -0.0100352 7 STRETCH 5 4 1.3793061 -0.0136737 8 BEND 5 4 3 100.6049328 0.0016210 9 TORSION 5 4 3 2 162.3549375 0.0115090 10 STRETCH 6 5 1.4091613 0.0284793 11 BEND 6 5 4 120.4549314 0.0152378 12 TORSION 6 5 4 3 169.8194472 0.0312049 13 STRETCH 7 6 1.4380901 -0.0083082 14 BEND 7 6 5 123.0099266 0.0055950 15 TORSION 7 6 5 4 177.7361455 0.0310659 16 STRETCH 8 7 1.3919305 0.0337030 17 BEND 8 7 6 114.3009364 -0.0090918 18 TORSION 8 7 6 5 -176.5299779 0.0159915 19 STRETCH 9 4 1.0745441 0.0003687 20 BEND 9 4 3 141.8088334 0.0052794 21 TORSION 9 4 3 2 -35.8588321 -0.0379808 22 STRETCH 10 5 1.0699349 -0.0023652 23 BEND 10 5 4 123.3273094 0.0243656 24 TORSION 10 5 4 9 -168.5081247 -0.0280863 25 STRETCH 11 6 1.0818784 -0.0000075 26 BEND 11 6 5 118.3916731 -0.0051778 27 TORSION 11 6 5 10 143.3756069 -0.0600110 28 STRETCH 12 7 1.0757690 -0.0024698 29 BEND 12 7 6 105.0982241 -0.0226610 30 TORSION 12 7 6 11 167.9151176 -0.0136336 31 STRETCH 13 8 1.0749142 0.0011683 32 BEND 13 8 7 131.4922198 0.0261098 33 TORSION 13 8 7 12 72.9774794 0.0454524 34 STRETCH 14 8 1.0776882 -0.0007854 35 BEND 14 8 7 116.5190577 0.0031893 36 TORSION 14 8 7 12 -126.8074393 0.0204306 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0710925 RMS GRADIENT = 0.0225028 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0318953524 PREDICTED ENERGY CHANGE WAS -0.0406417250 RATIO= 0.785 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.806216 TRIM/QA LAMBDA FOR NON-TS MODES = -0.05145570 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03441220 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00033578 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 1NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7672725662 -0.4315574401 -0.1116649130 N 7.0 -2.9249500236 0.0941216654 -0.0357123177 H 1.0 -3.0568473575 1.0646562805 0.1886929346 C 6.0 -1.7210892706 -0.4117479443 0.0162258674 C 6.0 -0.5737525601 0.3761548060 -0.0357902914 C 6.0 0.6829191625 -0.2147977145 0.0697516438 C 6.0 1.9373134461 0.4840775964 -0.0078275315 C 6.0 3.0495606713 -0.2896550028 -0.0067830100 H 1.0 -1.6563999380 -1.4763988523 0.0968983178 H 1.0 -0.6210742500 1.4411218432 0.0751164537 H 1.0 0.7744321167 -1.2466160191 0.3773198753 H 1.0 1.8099216312 1.3762896112 -0.5990399551 H 1.0 4.0734409964 -0.0168399065 0.1311245371 H 1.0 2.8990991826 -1.3520100757 -0.0858533521 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8817862 0.9957985 2 STRETCH 3 2 1.8988616 1.0048343 3 BEND 3 2 1 1.9997056 114.5746902 4 STRETCH 4 2 2.4696068 1.3068597 5 BEND 4 2 3 2.0782079 119.0725442 6 TORSION 4 2 3 1 -2.9479422 -168.9046450 7 STRETCH 5 4 2.6320009 1.3927950 8 BEND 5 4 3 1.7071203 97.8107890 9 TORSION 5 4 3 2 2.8444884 162.9771798 10 STRETCH 6 5 2.6318041 1.3926908 11 BEND 6 5 4 2.0949048 120.0292059 12 TORSION 6 5 4 3 2.9500431 169.0250215 13 STRETCH 7 6 2.7174958 1.4380369 14 BEND 7 6 5 2.1855967 125.2254662 15 TORSION 7 6 5 4 3.1087118 178.1160662 16 STRETCH 8 7 2.5603919 1.3549011 17 BEND 8 7 6 2.0247255 116.0082287 18 TORSION 8 7 6 5 -3.0373843 -174.0293007 19 STRETCH 9 4 2.0213659 1.0696608 20 BEND 9 4 3 2.4484344 140.2849580 21 TORSION 9 4 3 2 -0.4957883 -28.4065751 22 STRETCH 10 5 2.0253547 1.0717716 23 BEND 10 5 4 2.1198395 121.4578560 24 TORSION 10 5 4 9 -2.9311881 -167.9447047 25 STRETCH 11 6 2.0419728 1.0805655 26 BEND 11 6 5 2.0980604 120.2100073 27 TORSION 11 6 5 10 2.6957088 154.4527351 28 STRETCH 12 7 2.0368784 1.0778697 29 BEND 12 7 6 1.9058056 109.1946160 30 TORSION 12 7 6 11 2.8358002 162.4793841 31 STRETCH 13 8 2.0192476 1.0685399 32 BEND 13 8 7 2.2664602 129.8586015 33 TORSION 13 8 7 12 0.8986037 51.4862001 34 STRETCH 14 8 2.0330932 1.0758667 35 BEND 14 8 7 2.0364742 116.6813749 36 TORSION 14 8 7 12 -2.3285340 -133.4151694 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9957985 H 2 1.0048343 1 114.5746902 C 2 1.3068597 3 119.0725442 1 -168.9046450 0 C 4 1.3927950 3 97.8107890 2 162.9771798 0 C 5 1.3926908 4 120.0292059 3 169.0250215 0 C 6 1.4380369 5 125.2254662 4 178.1160662 0 C 7 1.3549011 6 116.0082287 5 -174.0293007 0 H 4 1.0696608 3 140.2849580 2 -28.4065751 0 H 5 1.0717716 4 121.4578560 9 -167.9447047 0 H 6 1.0805655 5 120.2100073 10 154.4527351 0 H 7 1.0778697 6 109.1946160 11 162.4793841 0 H 8 1.0685399 7 129.8586015 12 51.4862001 0 H 8 1.0758667 7 116.6813749 12 -133.4151694 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9957985 * 1.6833224 * 2.0502718 * 2 N 0.9957985 * 0.0000000 1.0048343 * 1.3068597 * 3 H 1.6833224 * 1.0048343 * 0.0000000 1.9984404 * 4 C 2.0502718 * 1.3068597 * 1.9984404 * 0.0000000 5 C 3.2949546 2.3680524 * 2.5865395 * 1.3927950 * 6 C 4.4591595 3.6226060 3.9543651 2.4126564 * 7 C 5.7785354 4.8779554 5.0316333 3.7665624 8 C 6.8191167 5.9868940 6.2578422 4.7722675 9 H 2.3645244 * 2.0232003 * 2.9028676 * 1.0696608 * 10 H 3.6661122 2.6710552 * 2.4673096 * 2.1556038 * 11 H 4.6400978 3.9564632 4.4784218 2.6561289 * 12 H 5.8831064 4.9376414 4.9399472 4.0054548 13 H 7.8554266 7.0012587 7.2120704 5.8091079 14 H 6.7296665 6.0011133 6.4334245 4.7159998 C C C C 1 H 3.2949546 4.4591595 5.7785354 6.8191167 2 N 2.3680524 * 3.6226060 4.8779554 5.9868940 3 H 2.5865395 * 3.9543651 5.0316333 6.2578422 4 C 1.3927950 * 2.4126564 * 3.7665624 4.7722675 5 C 0.0000000 1.3926908 * 2.5135397 * 3.6840932 6 C 1.3926908 * 0.0000000 1.4380369 * 2.3690617 * 7 C 2.5135397 * 1.4380369 * 0.0000000 1.3549011 * 8 C 3.6840932 2.3690617 * 1.3549011 * 0.0000000 9 H 2.1498108 * 2.6579669 * 4.0950227 4.8543976 10 H 1.0717716 * 2.1077232 * 2.7327936 * 4.0590463 11 H 2.1498016 * 1.0805655 * 2.1203613 * 2.4979030 * 12 H 2.6456422 * 2.0613044 * 1.0778697 * 2.1593621 * 13 H 4.6667669 3.3968503 2.1984692 * 1.0685399 * 14 H 3.8794019 2.4957802 * 2.0742077 * 1.0758667 * H H H H 1 H 2.3645244 * 3.6661122 4.6400978 5.8831064 2 N 2.0232003 * 2.6710552 * 3.9564632 4.9376414 3 H 2.9028676 * 2.4673096 * 4.4784218 4.9399472 4 C 1.0696608 * 2.1556038 * 2.6561289 * 4.0054548 5 C 2.1498108 * 1.0717716 * 2.1498016 * 2.6456422 * 6 C 2.6579669 * 2.1077232 * 1.0805655 * 2.0613044 * 7 C 4.0950227 2.7327936 * 2.1203613 * 1.0778697 * 8 C 4.8543976 4.0590463 2.4979030 * 2.1593621 * 9 H 0.0000000 3.0958522 2.4577186 * 4.5428567 10 H 3.0958522 0.0000000 3.0434684 2.5235751 * 11 H 2.4577186 * 3.0434684 0.0000000 2.9841500 * 12 H 4.5428567 2.5235751 * 2.9841500 * 0.0000000 13 H 5.9129148 4.9160210 3.5293655 2.7563508 * 14 H 4.5608599 4.4965674 2.1771191 * 2.9821615 * H H 1 H 7.8554266 6.7296665 2 N 7.0012587 6.0011133 3 H 7.2120704 6.4334245 4 C 5.8091079 4.7159998 5 C 4.6667669 3.8794019 6 C 3.3968503 2.4957802 * 7 C 2.1984692 * 2.0742077 * 8 C 1.0685399 * 1.0758667 * 9 H 5.9129148 4.5608599 10 H 4.9160210 4.4965674 11 H 3.5293655 2.1771191 * 12 H 2.7563508 * 2.9821615 * 13 H 0.0000000 1.7913228 * 14 H 1.7913228 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 98.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 113.0 SECONDS, CPU UTILIZATION IS 87.08% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 98.4 ( 1.6 MIN) TOTAL WALL CLOCK TIME= 113.1 SECONDS, CPU UTILIZATION IS 86.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 4.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.054600804 -248.054600804 0.023804346 0.012995236 2347873 54673 2 1 0 -248.063475132 -0.008874328 0.011541727 0.004363031 2320525 63681 3 2 0 -248.064843095 -0.001367962 0.004301432 0.002348851 2307083 66152 4 3 0 -248.064966861 -0.000123766 0.002720618 0.000516740 2277703 70633 5 4 0 -248.064994091 -0.000027230 0.000719212 0.000179132 2252152 73070 6 5 0 -248.064996501 -0.000002410 0.000194927 0.000074411 2208398 77390 7 6 0 -248.064996791 -0.000000290 0.000099622 0.000031016 2138962 83432 8 7 0 -248.064996845 -0.000000055 0.000032152 0.000012963 2085309 87751 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.4 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.0649968453 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 13.47 TOTAL CPU TIME = 111.9 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 128.7 SECONDS, CPU UTILIZATION IS 86.95% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 112.1 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 128.9 SECONDS, CPU UTILIZATION IS 86.97% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.31 TOTAL CPU TIME = 114.4 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 131.2 SECONDS, CPU UTILIZATION IS 87.17% NSERCH= 5 ENERGY= -248.0649968 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0042204 0.0058252 -0.0018735 2 N 7.0 0.0078237 -0.0144007 -0.0174264 3 H 1.0 0.0008511 0.0036951 0.0139503 4 C 6.0 0.0079698 -0.0018796 0.0033429 5 C 6.0 -0.0381657 0.0129490 -0.0246892 6 C 6.0 0.0184454 -0.0029235 -0.0146423 7 C 6.0 0.0130637 0.0189912 0.0531452 8 C 6.0 0.0079491 0.0061294 -0.0152487 9 H 1.0 -0.0028379 0.0039483 0.0080430 10 H 1.0 0.0057098 -0.0022982 0.0152710 11 H 1.0 0.0071107 0.0033232 0.0116988 12 H 1.0 -0.0196314 -0.0221491 -0.0308874 13 H 1.0 -0.0009088 -0.0139152 0.0162760 14 H 1.0 -0.0031592 0.0027049 -0.0169599 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9957985 0.0006377 2 STRETCH 3 2 1.0048343 0.0052007 3 BEND 3 2 1 114.5746902 -0.0124715 4 STRETCH 4 2 1.3068597 -0.0047252 5 BEND 4 2 3 119.0725442 -0.0157354 6 TORSION 4 2 3 1 -168.9046450 -0.0056565 7 STRETCH 5 4 1.3927950 -0.0060808 8 BEND 5 4 3 97.8107890 -0.0133088 9 TORSION 5 4 3 2 162.9771798 -0.0137632 10 STRETCH 6 5 1.3926908 0.0242183 11 BEND 6 5 4 120.0292059 0.0091772 12 TORSION 6 5 4 3 169.0250215 0.0025140 13 STRETCH 7 6 1.4380369 -0.0066884 14 BEND 7 6 5 125.2254662 0.0157977 15 TORSION 7 6 5 4 178.1160662 0.0070893 16 STRETCH 8 7 1.3549011 0.0060752 17 BEND 8 7 6 116.0082287 -0.0109616 18 TORSION 8 7 6 5 -174.0293007 0.0072342 19 STRETCH 9 4 1.0696608 -0.0034948 20 BEND 9 4 3 140.2849580 -0.0087921 21 TORSION 9 4 3 2 -28.4065751 -0.0093739 22 STRETCH 10 5 1.0717716 -0.0009554 23 BEND 10 5 4 121.4578560 0.0159159 24 TORSION 10 5 4 9 -167.9447047 0.0004772 25 STRETCH 11 6 1.0805655 0.0007588 26 BEND 11 6 5 120.2100073 0.0117691 27 TORSION 11 6 5 10 154.4527351 -0.0292060 28 STRETCH 12 7 1.0778697 0.0009278 29 BEND 12 7 6 109.1946160 -0.0149777 30 TORSION 12 7 6 11 162.4793841 -0.0075757 31 STRETCH 13 8 1.0685399 -0.0023229 32 BEND 13 8 7 129.8586015 0.0228900 33 TORSION 13 8 7 12 51.4862001 0.0279636 34 STRETCH 14 8 1.0758667 -0.0009827 35 BEND 14 8 7 116.6813749 -0.0084414 36 TORSION 14 8 7 12 -133.4151694 0.0307619 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0531471 RMS GRADIENT = 0.0158513 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0327499685 PREDICTED ENERGY CHANGE WAS -0.0283276298 RATIO= 1.156 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.090073 TRIM/QA LAMBDA FOR NON-TS MODES = -0.06029574 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03090101 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00029904 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 1NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7007539599 -0.5236874922 0.0212254228 N 7.0 -2.9243456130 0.0980471973 -0.0277526018 H 1.0 -3.1000104215 1.0741721734 0.1119352593 C 6.0 -1.7178613620 -0.3910840029 0.0129703161 C 6.0 -0.5439198835 0.3809162653 -0.0527772439 C 6.0 0.6592345131 -0.2361317970 0.0716943400 C 6.0 1.9266651446 0.4493727049 -0.0011394236 C 6.0 3.0438787981 -0.2708465627 0.0044021936 H 1.0 -1.5857099231 -1.4498699286 0.1145159141 H 1.0 -0.6455119366 1.4466172016 0.0164284825 H 1.0 0.6783131022 -1.3000867150 0.2314404674 H 1.0 1.8721629793 1.4063926974 -0.4880303559 H 1.0 4.0324611638 0.1345721487 0.0094293853 H 1.0 2.9787538547 -1.3434456434 -0.0498675163 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8819269 0.9958729 2 STRETCH 3 2 1.8927384 1.0015941 3 BEND 3 2 1 2.0542525 117.6999971 4 STRETCH 4 2 2.4613722 1.3025022 5 BEND 4 2 3 2.1224290 121.6062263 6 TORSION 4 2 3 1 -2.8871260 -165.4201360 7 STRETCH 5 4 2.6580363 1.4065723 8 BEND 5 4 3 1.7472313 100.1089805 9 TORSION 5 4 3 2 2.9225720 167.4510392 10 STRETCH 6 5 2.5660099 1.3578741 11 BEND 6 5 4 2.0780955 119.0661038 12 TORSION 6 5 4 3 2.9686468 170.0909311 13 STRETCH 7 6 2.7264506 1.4427757 14 BEND 7 6 5 2.1625718 123.9062394 15 TORSION 7 6 5 4 3.1233891 178.9570152 16 STRETCH 8 7 2.5119234 1.3292527 17 BEND 8 7 6 2.0722377 118.7304723 18 TORSION 8 7 6 5 -3.0289959 -173.5486820 19 STRETCH 9 4 2.0254505 1.0718223 20 BEND 9 4 3 2.4940583 142.8990156 21 TORSION 9 4 3 2 -0.4043131 -23.1654326 22 STRETCH 10 5 2.0272355 1.0727669 23 BEND 10 5 4 2.0523797 117.5926966 24 TORSION 10 5 4 9 -2.9613532 -169.6730411 25 STRETCH 11 6 2.0334390 1.0760497 26 BEND 11 6 5 2.0698934 118.5961533 27 TORSION 11 6 5 10 2.8874764 165.4402105 28 STRETCH 12 7 2.0317152 1.0751374 29 BEND 12 7 6 1.9836873 113.6569126 30 TORSION 12 7 6 11 2.7907539 159.8984222 31 STRETCH 13 8 2.0191655 1.0684965 32 BEND 13 8 7 2.1798092 124.8938697 33 TORSION 13 8 7 12 0.5616712 32.1813909 34 STRETCH 14 8 2.0332391 1.0759439 35 BEND 14 8 7 2.0818025 119.2784966 36 TORSION 14 8 7 12 -2.5225494 -144.5314326 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958729 H 2 1.0015941 1 117.6999971 C 2 1.3025022 3 121.6062263 1 -165.4201360 0 C 4 1.4065723 3 100.1089805 2 167.4510392 0 C 5 1.3578741 4 119.0661038 3 170.0909311 0 C 6 1.4427757 5 123.9062394 4 178.9570152 0 C 7 1.3292527 6 118.7304723 5 -173.5486820 0 H 4 1.0718223 3 142.8990156 2 -23.1654326 0 H 5 1.0727669 4 117.5926966 9 -169.6730411 0 H 6 1.0760497 5 118.5961533 10 165.4402105 0 H 7 1.0751374 6 113.6569126 11 159.8984222 0 H 8 1.0684965 7 124.8938697 12 32.1813909 0 H 8 1.0759439 7 119.2784966 12 -144.5314326 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958729 * 1.7094668 * 1.9873386 * 2 N 0.9958729 * 0.0000000 1.0015941 * 1.3025022 * 3 H 1.7094668 * 1.0015941 * 0.0000000 2.0167067 * 4 C 1.9873386 * 1.3025022 * 2.0167067 * 0.0000000 5 C 3.2847200 2.3973043 * 2.6535510 * 1.4065723 * 6 C 4.3697523 3.6005016 3.9812609 2.3828646 * 7 C 5.7109712 4.8637890 5.0666189 3.7402059 8 C 6.7493913 5.9797006 6.2903111 4.7632657 9 H 2.3108285 * 2.0513979 * 2.9434506 * 1.0718223 * 10 H 3.6354680 2.6483346 * 2.4844315 * 2.1276962 * 11 H 4.4523269 3.8731266 4.4639798 2.5720939 * 12 H 5.9196245 4.9930069 5.0192467 4.0460102 13 H 7.7611894 6.9570020 7.1948250 5.7742996 14 H 6.7299987 6.0765923 6.5438850 4.7926126 C C C C 1 H 3.2847200 4.3697523 5.7109712 6.7493913 2 N 2.3973043 * 3.6005016 4.8637890 5.9797006 3 H 2.6535510 * 3.9812609 5.0666189 6.2903111 4 C 1.4065723 * 2.3828646 * 3.7402059 4.7632657 5 C 0.0000000 1.3578741 * 2.4720726 * 3.6469664 6 C 1.3578741 * 0.0000000 1.4427757 * 2.3858461 * 7 C 2.4720726 * 1.4427757 * 0.0000000 1.3292527 * 8 C 3.6469664 2.3858461 * 1.3292527 * 0.0000000 9 H 2.1130763 * 2.5524046 * 3.9946561 4.7786309 10 H 1.0727669 * 2.1300380 * 2.7587860 * 4.0695737 11 H 2.0977140 * 1.0760497 * 2.1617318 * 2.5897457 * 12 H 2.6605457 * 2.1171618 * 1.0751374 * 2.1044095 * 13 H 4.5834287 3.3941061 2.1292224 * 1.0684965 * 14 H 3.9220738 2.5731481 * 2.0792938 * 1.0759439 * H H H H 1 H 2.3108285 * 3.6354680 4.4523269 5.9196245 2 N 2.0513979 * 2.6483346 * 3.8731266 4.9930069 3 H 2.9434506 * 2.4844315 * 4.4639798 5.0192467 4 C 1.0718223 * 2.1276962 * 2.5720939 * 4.0460102 5 C 2.1130763 * 1.0727669 * 2.0977140 * 2.6605457 * 6 C 2.5524046 * 2.1300380 * 1.0760497 * 2.1171618 * 7 C 3.9946561 2.7587860 * 2.1617318 * 1.0751374 * 8 C 4.7786309 4.0695737 2.5897457 * 2.1044095 * 9 H 0.0000000 3.0468395 2.2719830 * 4.5252827 10 H 3.0468395 0.0000000 3.0566526 2.5680311 * 11 H 2.2719830 * 3.0566526 0.0000000 3.0443302 12 H 4.5252827 2.5680311 * 3.0443302 0.0000000 13 H 5.8382657 4.8584919 3.6548385 2.5557547 * 14 H 4.5686626 4.5742921 2.3179823 * 2.9963546 * H H 1 H 7.7611894 6.7299987 2 N 6.9570020 6.0765923 3 H 7.1948250 6.5438850 4 C 5.7742996 4.7926126 5 C 4.5834287 3.9220738 6 C 3.3941061 2.5731481 * 7 C 2.1292224 * 2.0792938 * 8 C 1.0684965 * 1.0759439 * 9 H 5.8382657 4.5686626 10 H 4.8584919 4.5742921 11 H 3.6548385 2.3179823 * 12 H 2.5557547 * 2.9963546 * 13 H 0.0000000 1.8161365 * 14 H 1.8161365 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.07 TOTAL CPU TIME = 114.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 131.7 SECONDS, CPU UTILIZATION IS 86.90% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 114.5 ( 1.9 MIN) TOTAL WALL CLOCK TIME= 132.1 SECONDS, CPU UTILIZATION IS 86.68% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.076712383 -248.076712383 0.028839583 0.010497420 2348478 54586 2 1 0 -248.086107651 -0.009395268 0.011893047 0.004595202 2320341 63529 3 2 0 -248.087386025 -0.001278374 0.003488944 0.001896609 2306328 66274 4 3 0 -248.087482435 -0.000096410 0.002042295 0.000573502 2276196 70828 5 4 0 -248.087506191 -0.000023755 0.000641242 0.000146273 2248913 73364 6 5 0 -248.087508281 -0.000002090 0.000194423 0.000071368 2204503 77910 7 6 0 -248.087508516 -0.000000235 0.000075611 0.000018486 2138248 83658 8 7 0 -248.087508546 -0.000000030 0.000020614 0.000008776 2070301 88665 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.4 SECONDS ( 1.7 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.5 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.0875085464 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 13.46 TOTAL CPU TIME = 127.9 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 148.4 SECONDS, CPU UTILIZATION IS 86.20% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 128.1 ( 2.1 MIN) TOTAL WALL CLOCK TIME= 148.6 SECONDS, CPU UTILIZATION IS 86.22% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.30 TOTAL CPU TIME = 130.4 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 150.9 SECONDS, CPU UTILIZATION IS 86.43% NSERCH= 6 ENERGY= -248.0875085 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0045942 -0.0049130 0.0016643 2 N 7.0 0.0003783 0.0084413 -0.0168360 3 H 1.0 0.0012520 0.0033319 0.0106722 4 C 6.0 -0.0117710 -0.0067640 0.0027339 5 C 6.0 0.0093424 -0.0007984 -0.0217995 6 C 6.0 -0.0031327 -0.0046950 0.0038995 7 C 6.0 0.0195210 0.0073881 0.0365969 8 C 6.0 -0.0105939 0.0119288 -0.0027694 9 H 1.0 0.0085085 0.0035387 0.0059971 10 H 1.0 -0.0046110 -0.0015082 0.0117909 11 H 1.0 -0.0014494 0.0016003 0.0020435 12 H 1.0 -0.0076186 -0.0136111 -0.0266984 13 H 1.0 -0.0005059 -0.0047735 0.0089309 14 H 1.0 -0.0039137 0.0008341 -0.0162260 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958729 -0.0004327 2 STRETCH 3 2 1.0015941 0.0026845 3 BEND 3 2 1 117.6999971 0.0118240 4 STRETCH 4 2 1.3025022 -0.0016403 5 BEND 4 2 3 121.6062263 0.0115450 6 TORSION 4 2 3 1 -165.4201360 0.0048154 7 STRETCH 5 4 1.4065723 -0.0042692 8 BEND 5 4 3 100.1089805 0.0061327 9 TORSION 5 4 3 2 167.4510392 -0.0068898 10 STRETCH 6 5 1.3578741 -0.0056835 11 BEND 6 5 4 119.0661038 -0.0096715 12 TORSION 6 5 4 3 170.0909311 -0.0040318 13 STRETCH 7 6 1.4427757 -0.0018852 14 BEND 7 6 5 123.9062394 -0.0046256 15 TORSION 7 6 5 4 178.9570152 0.0007800 16 STRETCH 8 7 1.3292527 -0.0169894 17 BEND 8 7 6 118.7304723 -0.0055469 18 TORSION 8 7 6 5 -173.5486820 0.0078132 19 STRETCH 9 4 1.0718223 -0.0018784 20 BEND 9 4 3 142.8990156 0.0162504 21 TORSION 9 4 3 2 -23.1654326 -0.0059847 22 STRETCH 10 5 1.0727669 -0.0003010 23 BEND 10 5 4 117.5926966 -0.0076067 24 TORSION 10 5 4 9 -169.6730411 0.0055841 25 STRETCH 11 6 1.0760497 -0.0013046 26 BEND 11 6 5 118.5961533 -0.0027407 27 TORSION 11 6 5 10 165.4402105 -0.0146325 28 STRETCH 12 7 1.0751374 0.0003612 29 BEND 12 7 6 113.6569126 -0.0031633 30 TORSION 12 7 6 11 159.8984222 -0.0106430 31 STRETCH 13 8 1.0684965 -0.0022372 32 BEND 13 8 7 124.8938697 0.0085627 33 TORSION 13 8 7 12 32.1813909 0.0147957 34 STRETCH 14 8 1.0759439 0.0002238 35 BEND 14 8 7 119.2784966 -0.0091340 36 TORSION 14 8 7 12 -144.5314326 0.0285457 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0365973 RMS GRADIENT = 0.0109099 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0225117011 PREDICTED ENERGY CHANGE WAS -0.0241082244 RATIO= 0.934 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.725144 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02128604 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02557516 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00022668 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 1NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7679174738 -0.4136580409 0.1216544734 N 7.0 -2.9393990623 0.1198367083 -0.0237847731 H 1.0 -3.0519035873 1.1048195017 0.0524808538 C 6.0 -1.7444010826 -0.4008661576 0.0111958860 C 6.0 -0.5454586679 0.3545933630 -0.0570862151 C 6.0 0.6510006311 -0.2540110071 0.0686500709 C 6.0 1.9298020371 0.4241187069 -0.0031261470 C 6.0 3.0872381082 -0.2402236186 0.0136400429 H 1.0 -1.7131237454 -1.4700610456 0.1309956046 H 1.0 -0.6260974480 1.4256228238 -0.0403777278 H 1.0 0.6703357632 -1.3315928078 0.0936938923 H 1.0 1.9283691724 1.4376883909 -0.3573406977 H 1.0 4.0170716981 0.2801872452 -0.0999119974 H 1.0 3.1608713716 -1.3122383288 0.0330959674 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8823530 0.9960984 2 STRETCH 3 2 1.8789853 0.9943163 3 BEND 3 2 1 2.0100297 115.1662207 4 STRETCH 4 2 2.4641732 1.3039844 5 BEND 4 2 3 2.0911669 119.8150371 6 TORSION 4 2 3 1 -2.8671692 -164.2766953 7 STRETCH 5 4 2.6810440 1.4187475 8 BEND 5 4 3 1.7243975 98.8006994 9 TORSION 5 4 3 2 2.9906829 171.3535108 10 STRETCH 6 5 2.5477850 1.3482299 11 BEND 6 5 4 2.1002761 120.3369553 12 TORSION 6 5 4 3 2.9912762 171.3875030 13 STRETCH 7 6 2.7386979 1.4492566 14 BEND 7 6 5 2.1739149 124.5561487 15 TORSION 7 6 5 4 3.1274075 179.1872495 16 STRETCH 8 7 2.5221224 1.3346498 17 BEND 8 7 6 2.1313885 122.1195647 18 TORSION 8 7 6 5 -3.0395187 -174.1515935 19 STRETCH 9 4 2.0339878 1.0763401 20 BEND 9 4 3 2.4443596 140.0514893 21 TORSION 9 4 3 2 -0.3048033 -17.4639450 22 STRETCH 10 5 2.0299263 1.0741908 23 BEND 10 5 4 2.0563847 117.8221642 24 TORSION 10 5 4 9 -2.9973967 -171.7381787 25 STRETCH 11 6 2.0372119 1.0780462 26 BEND 11 6 5 2.0592924 117.9887614 27 TORSION 11 6 5 10 3.0903419 177.0635464 28 STRETCH 12 7 2.0289652 1.0736822 29 BEND 12 7 6 2.0452805 117.1859417 30 TORSION 12 7 6 11 2.7893238 159.8164799 31 STRETCH 13 8 2.0250176 1.0715932 32 BEND 13 8 7 2.1053190 120.6258928 33 TORSION 13 8 7 12 0.2460974 14.1003441 34 STRETCH 14 8 2.0309200 1.0747167 35 BEND 14 8 7 2.1605522 123.7905203 36 TORSION 14 8 7 12 -2.7779091 -159.1624681 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9960984 H 2 0.9943163 1 115.1662207 C 2 1.3039844 3 119.8150371 1 -164.2766953 0 C 4 1.4187475 3 98.8006994 2 171.3535108 0 C 5 1.3482299 4 120.3369553 3 171.3875030 0 C 6 1.4492566 5 124.5561487 4 179.1872495 0 C 7 1.3346498 6 122.1195647 5 -174.1515935 0 H 4 1.0763401 3 140.0514893 2 -17.4639450 0 H 5 1.0741908 4 117.8221642 9 -171.7381787 0 H 6 1.0780462 5 117.9887614 10 177.0635464 0 H 7 1.0736822 6 117.1859417 11 159.8164799 0 H 8 1.0715932 7 120.6258928 12 14.1003441 0 H 8 1.0747167 7 123.7905203 12 -159.1624681 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9960984 * 1.6802485 * 2.0265693 * 2 N 0.9960984 * 0.0000000 0.9943163 * 1.3039844 * 3 H 1.6802485 * 0.9943163 * 0.0000000 1.9945818 * 4 C 2.0265693 * 1.3039844 * 1.9945818 * 0.0000000 5 C 3.3175894 2.4056538 * 2.6186085 * 1.4187475 * 6 C 4.4221187 3.6109938 3.9443861 2.4005868 * 7 C 5.7603340 4.8787430 5.0283036 3.7657103 8 C 6.8581998 6.0374995 6.2848795 4.8343096 9 H 2.3104657 * 2.0138230 * 2.9031889 * 1.0763401 * 10 H 3.6442066 2.6564482 * 2.4486880 * 2.1422710 * 11 H 4.5322707 3.8923816 4.4489178 2.5892107 * 12 H 6.0087105 5.0540242 5.0081805 4.1237536 13 H 7.8189877 6.9587350 7.1185429 5.8026500 14 H 6.9873746 6.2663685 6.6664171 4.9892661 C C C C 1 H 3.3175894 4.4221187 5.7603340 6.8581998 2 N 2.4056538 * 3.6109938 4.8787430 6.0374995 3 H 2.6186085 * 3.9443861 5.0283036 6.2848795 4 C 1.4187475 * 2.4005868 * 3.7657103 4.8343096 5 C 0.0000000 1.3482299 * 2.4768248 * 3.6817517 6 C 1.3482299 * 0.0000000 1.4492566 * 2.4368975 * 7 C 2.4768248 * 1.4492566 * 0.0000000 1.3346498 * 8 C 3.6817517 2.4368975 * 1.3346498 * 0.0000000 9 H 2.1744379 * 2.6592760 * 4.1081399 4.9567879 10 H 1.0741908 * 2.1128266 * 2.7453634 * 4.0702363 11 H 2.0842540 * 1.0780462 * 2.1629037 * 2.6530948 * 12 H 2.7171809 * 2.1621714 * 1.0736822 * 2.0726776 * 13 H 4.5633380 3.4123621 2.0944638 * 1.0715932 * 14 H 4.0648915 2.7240705 * 2.1287977 * 1.0747167 * H H H H 1 H 2.3104657 * 3.6442066 4.5322707 6.0087105 2 N 2.0138230 * 2.6564482 * 3.8923816 5.0540242 3 H 2.9031889 * 2.4486880 * 4.4489178 5.0081805 4 C 1.0763401 * 2.1422710 * 2.5892107 * 4.1237536 5 C 2.1744379 * 1.0741908 * 2.0842540 * 2.7171809 * 6 C 2.6592760 * 2.1128266 * 1.0780462 * 2.1621714 * 7 C 4.1081399 2.7453634 * 2.1629037 * 1.0736822 * 8 C 4.9567879 4.0702363 2.6530948 * 2.0726776 * 9 H 0.0000000 3.0977379 2.3877697 * 4.6855042 10 H 3.0977379 0.0000000 3.0497463 2.5740845 * 11 H 2.3877697 * 3.0497463 0.0000000 3.0748981 12 H 4.6855042 2.5740845 * 3.0748981 0.0000000 13 H 5.9959843 4.7827384 3.7196720 2.4018236 * 14 H 4.8775322 4.6735869 2.4913479 * 3.0386838 H H 1 H 7.8189877 6.9873746 2 N 6.9587350 6.2663685 3 H 7.1185429 6.6664171 4 C 5.8026500 4.9892661 5 C 4.5633380 4.0648915 6 C 3.4123621 2.7240705 * 7 C 2.0944638 * 2.1287977 * 8 C 1.0715932 * 1.0747167 * 9 H 5.9959843 4.8775322 10 H 4.7827384 4.6735869 11 H 3.7196720 2.4913479 * 12 H 2.4018236 * 3.0386838 13 H 0.0000000 1.8128953 * 14 H 1.8128953 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 130.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 151.4 SECONDS, CPU UTILIZATION IS 86.17% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 130.5 ( 2.2 MIN) TOTAL WALL CLOCK TIME= 152.0 SECONDS, CPU UTILIZATION IS 85.85% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.090196551 -248.090196551 0.022984642 0.009706706 2329027 56009 2 1 0 -248.098436006 -0.008239455 0.012372671 0.004055970 2299657 65251 3 2 0 -248.099502212 -0.001066207 0.002343461 0.001367125 2283904 68276 4 3 0 -248.099553866 -0.000051654 0.001569667 0.000545377 2244174 73383 5 4 0 -248.099566828 -0.000012962 0.000519075 0.000091193 2218205 76054 6 5 0 -248.099567586 -0.000000757 0.000211431 0.000035213 2151126 82269 7 6 0 -248.099567681 -0.000000095 0.000031049 0.000008668 2099466 86468 8 7 0 -248.099567688 -0.000000008 0.000016649 0.000004492 1996450 94357 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 13.1 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.4 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.0995676884 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 13.12 TOTAL CPU TIME = 143.6 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 168.4 SECONDS, CPU UTILIZATION IS 85.26% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 143.8 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 168.6 SECONDS, CPU UTILIZATION IS 85.27% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 146.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 170.9 SECONDS, CPU UTILIZATION IS 85.47% NSERCH= 7 ENERGY= -248.0995677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0010445 0.0031819 0.0051416 2 N 7.0 -0.0046482 -0.0037106 -0.0176588 3 H 1.0 0.0032652 -0.0045731 0.0089503 4 C 6.0 -0.0009138 0.0006304 0.0014641 5 C 6.0 0.0193330 -0.0029191 -0.0169981 6 C 6.0 -0.0153518 0.0051879 0.0161910 7 C 6.0 0.0064102 0.0073290 0.0189151 8 C 6.0 -0.0039804 0.0022118 0.0060805 9 H 1.0 -0.0035132 -0.0007435 0.0049696 10 H 1.0 -0.0012207 0.0003595 0.0068040 11 H 1.0 -0.0021091 -0.0001528 -0.0067050 12 H 1.0 0.0018563 -0.0061151 -0.0171825 13 H 1.0 -0.0001823 -0.0003814 0.0010521 14 H 1.0 0.0020994 -0.0003049 -0.0110238 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9960984 -0.0000847 2 STRETCH 3 2 0.9943163 -0.0039009 3 BEND 3 2 1 115.1662207 -0.0075467 4 STRETCH 4 2 1.3039844 0.0000450 5 BEND 4 2 3 119.8150371 -0.0135272 6 TORSION 4 2 3 1 -164.2766953 0.0079127 7 STRETCH 5 4 1.4187475 0.0087075 8 BEND 5 4 3 98.8006994 -0.0037553 9 TORSION 5 4 3 2 171.3535108 -0.0053441 10 STRETCH 6 5 1.3482299 -0.0128166 11 BEND 6 5 4 120.3369553 -0.0007440 12 TORSION 6 5 4 3 171.3875030 -0.0092760 13 STRETCH 7 6 1.4492566 0.0068623 14 BEND 7 6 5 124.5561487 -0.0006326 15 TORSION 7 6 5 4 179.1872495 -0.0020047 16 STRETCH 8 7 1.3346498 -0.0025975 17 BEND 8 7 6 122.1195647 0.0089647 18 TORSION 8 7 6 5 -174.1515935 0.0087807 19 STRETCH 9 4 1.0763401 0.0011896 20 BEND 9 4 3 140.0514893 -0.0065771 21 TORSION 9 4 3 2 -17.4639450 0.0022342 22 STRETCH 10 5 1.0741908 0.0005559 23 BEND 10 5 4 117.8221642 -0.0029620 24 TORSION 10 5 4 9 -171.7381787 0.0105298 25 STRETCH 11 6 1.0780462 -0.0000408 26 BEND 11 6 5 117.9887614 -0.0035017 27 TORSION 11 6 5 10 177.0635464 -0.0014907 28 STRETCH 12 7 1.0736822 -0.0001066 29 BEND 12 7 6 117.1859417 0.0059922 30 TORSION 12 7 6 11 159.8164799 -0.0133988 31 STRETCH 13 8 1.0715932 -0.0004549 32 BEND 13 8 7 120.6258928 0.0006513 33 TORSION 13 8 7 12 14.1003441 0.0017209 34 STRETCH 14 8 1.0747167 0.0002484 35 BEND 14 8 7 123.7905203 0.0041440 36 TORSION 14 8 7 12 -159.1624681 0.0186275 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0193330 RMS GRADIENT = 0.0081715 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0120591421 PREDICTED ENERGY CHANGE WAS -0.0129113073 RATIO= 0.934 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.304796 RADIUS OF STEP TAKEN= 0.30480 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00780559 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000571 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7330229418 -0.4531910811 0.1404362167 N 7.0 -2.9343228128 0.1229526075 -0.0173771300 H 1.0 -3.0822422818 1.1118412363 0.0232818009 C 6.0 -1.7439114754 -0.4017694031 0.0085559851 C 6.0 -0.5529243675 0.3568757067 -0.0467401414 C 6.0 0.6565530930 -0.2529993758 0.0495982303 C 6.0 1.9293995705 0.4238101322 -0.0087875779 C 6.0 3.0825871726 -0.2471013028 0.0211751746 H 1.0 -1.6988720026 -1.4685592277 0.1387491553 H 1.0 -0.6330490367 1.4276939885 -0.0943867291 H 1.0 0.6909372456 -1.3327841637 0.0415109775 H 1.0 1.9336761989 1.4634051511 -0.2802291529 H 1.0 3.9914282443 0.2984771011 -0.1448929919 H 1.0 3.1553400764 -1.3123091005 0.1335721685 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8847765 0.9973808 2 STRETCH 3 2 1.8910805 1.0007168 3 BEND 3 2 1 2.0331227 116.4893526 4 STRETCH 4 2 2.4588849 1.3011859 5 BEND 4 2 3 2.1328415 122.2028146 6 TORSION 4 2 3 1 -2.8938907 -165.8077228 7 STRETCH 5 4 2.6705047 1.4131703 8 BEND 5 4 3 1.7278014 98.9957300 9 TORSION 5 4 3 2 3.0397300 174.1636979 10 STRETCH 6 5 2.5661786 1.3579633 11 BEND 6 5 4 2.1022046 120.4474503 12 TORSION 6 5 4 3 3.0348382 173.8834212 13 STRETCH 7 6 2.7264615 1.4427814 14 BEND 7 6 5 2.1799857 124.9039782 15 TORSION 7 6 5 4 3.1297591 179.3219868 16 STRETCH 8 7 2.5218190 1.3344893 17 BEND 8 7 6 2.1242314 121.7094962 18 TORSION 8 7 6 5 -3.0779653 -176.3544228 19 STRETCH 9 4 2.0326806 1.0756483 20 BEND 9 4 3 2.4493484 140.3373251 21 TORSION 9 4 3 2 -0.2631449 -15.0770901 22 STRETCH 10 5 2.0312066 1.0748683 23 BEND 10 5 4 2.0643145 118.2765064 24 TORSION 10 5 4 9 -3.0533125 -174.9419204 25 STRETCH 11 6 2.0415889 1.0803624 26 BEND 11 6 5 2.0676766 118.4691434 27 TORSION 11 6 5 10 -3.0855081 -176.7865937 28 STRETCH 12 7 2.0304282 1.0744564 29 BEND 12 7 6 2.0573871 117.8795986 30 TORSION 12 7 6 11 2.8455707 163.0391911 31 STRETCH 13 8 2.0275857 1.0729522 32 BEND 13 8 7 2.0633239 118.2197523 33 TORSION 13 8 7 12 0.0918537 5.2628286 34 STRETCH 14 8 2.0287894 1.0735892 35 BEND 14 8 7 2.1648598 124.0373295 36 TORSION 14 8 7 12 -2.9722972 -170.3000832 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9973808 H 2 1.0007168 1 116.4893526 C 2 1.3011859 3 122.2028146 1 -165.8077228 0 C 4 1.4131703 3 98.9957300 2 174.1636979 0 C 5 1.3579633 4 120.4474503 3 173.8834212 0 C 6 1.4427814 5 124.9039782 4 179.3219868 0 C 7 1.3344893 6 121.7094962 5 -176.3544228 0 H 4 1.0756483 3 140.3373251 2 -15.0770901 0 H 5 1.0748683 4 118.2765064 9 -174.9419204 0 H 6 1.0803624 5 118.4691434 10 -176.7865937 0 H 7 1.0744564 6 117.8795986 11 163.0391911 0 H 8 1.0729522 7 118.2197523 12 5.2628286 0 H 8 1.0735892 7 124.0373295 12 -170.3000832 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9973808 * 1.6989899 * 1.9941417 * 2 N 0.9973808 * 0.0000000 1.0007168 * 1.3011859 * 3 H 1.6989899 * 1.0007168 * 0.0000000 2.0204859 * 4 C 1.9941417 * 1.3011859 * 2.0204859 * 0.0000000 5 C 3.2869850 2.3930401 * 2.6405161 * 1.4131703 * 6 C 4.3950775 3.6111238 3.9802102 2.4054204 * 7 C 5.7318782 4.8730262 5.0587518 3.7649829 8 C 6.8197681 6.0284021 6.3128323 4.8289927 9 H 2.2734875 * 2.0207979 * 2.9301045 * 1.0756483 * 10 H 3.6335532 2.6465339 * 2.4722776 * 2.1427900 * 11 H 4.5116398 3.9070638 4.4959325 2.6069835 * 12 H 5.9968141 5.0560181 5.0373757 4.1336333 13 H 7.7661808 6.9291483 7.1222650 5.7799666 14 H 6.9417344 6.2583349 6.6929891 4.9847144 C C C C 1 H 3.2869850 4.3950775 5.7318782 6.8197681 2 N 2.3930401 * 3.6111238 4.8730262 6.0284021 3 H 2.6405161 * 3.9802102 5.0587518 6.3128323 4 C 1.4131703 * 2.4054204 * 3.7649829 4.8289927 5 C 0.0000000 1.3579633 * 2.4835162 * 3.6859659 6 C 1.3579633 * 0.0000000 1.4427814 * 2.4262077 * 7 C 2.4835162 * 1.4427814 * 0.0000000 1.3344893 * 8 C 3.6859659 2.4262077 * 1.3344893 * 0.0000000 9 H 2.1632880 * 2.6520862 * 4.0947751 4.9364091 10 H 1.0748683 * 2.1233312 * 2.7534075 * 4.0772842 11 H 2.0999834 * 1.0803624 * 2.1498703 * 2.6266157 * 12 H 2.7316857 * 2.1646880 * 1.0744564 * 2.0824681 * 13 H 4.5457876 3.3857563 2.0703129 * 1.0729522 * 14 H 4.0706161 2.7153499 * 2.1300954 * 1.0735892 * H H H H 1 H 2.2734875 * 3.6335532 4.5116398 5.9968141 2 N 2.0207979 * 2.6465339 * 3.9070638 5.0560181 3 H 2.9301045 * 2.4722776 * 4.4959325 5.0373757 4 C 1.0756483 * 2.1427900 * 2.6069835 * 4.1336333 5 C 2.1632880 * 1.0748683 * 2.0999834 * 2.7316857 * 6 C 2.6520862 * 2.1233312 * 1.0803624 * 2.1646880 * 7 C 4.0947751 2.7534075 * 2.1498703 * 1.0744564 * 8 C 4.9364091 4.0772842 2.6266157 * 2.0824681 * 9 H 0.0000000 3.0949335 2.3956374 * 4.6869355 10 H 3.0949335 0.0000000 3.0645795 2.5736921 * 11 H 2.3956374 * 3.0645795 0.0000000 3.0767827 12 H 4.6869355 2.5736921 * 3.0767827 0.0000000 13 H 5.9650974 4.7606167 3.6863262 2.3684841 * 14 H 4.8567289 4.6809694 2.4662068 * 3.0607652 H H 1 H 7.7661808 6.9417344 2 N 6.9291483 6.2583349 3 H 7.1222650 6.6929891 4 C 5.7799666 4.9847144 5 C 4.5457876 4.0706161 6 C 3.3857563 2.7153499 * 7 C 2.0703129 * 2.1300954 * 8 C 1.0729522 * 1.0735892 * 9 H 5.9650974 4.8567289 10 H 4.7606167 4.6809694 11 H 3.6863262 2.4662068 * 12 H 2.3684841 * 3.0607652 13 H 0.0000000 1.8360878 * 14 H 1.8360878 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 146.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 171.2 SECONDS, CPU UTILIZATION IS 85.31% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 146.1 ( 2.4 MIN) TOTAL WALL CLOCK TIME= 171.7 SECONDS, CPU UTILIZATION IS 85.11% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-04 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.102129715 -248.102129715 0.011893100 0.006374417 2330740 55900 2 1 0 -248.103957101 -0.001827386 0.006210184 0.002221135 2290101 67163 3 2 0 -248.104218191 -0.000261090 0.001334239 0.000576909 2271738 70247 4 3 0 -248.104230840 -0.000012649 0.000510500 0.000232079 2213322 76651 5 4 0 -248.104233296 -0.000002457 0.000214962 0.000055742 2170968 80494 6 5 0 -248.104233452 -0.000000156 0.000090587 0.000017881 2102878 87008 7 6 0 -248.104233474 -0.000000022 0.000013230 0.000005921 2045272 91304 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 11.4 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.4 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1042334738 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 11.47 TOTAL CPU TIME = 157.6 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 186.2 SECONDS, CPU UTILIZATION IS 84.65% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 157.8 ( 2.6 MIN) TOTAL WALL CLOCK TIME= 186.4 SECONDS, CPU UTILIZATION IS 84.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 160.0 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 188.6 SECONDS, CPU UTILIZATION IS 84.85% NSERCH= 8 ENERGY= -248.1042335 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0023126 -0.0032375 0.0056025 2 N 7.0 0.0040621 0.0027832 -0.0149585 3 H 1.0 -0.0000288 0.0031509 0.0069966 4 C 6.0 -0.0078252 -0.0065825 -0.0027899 5 C 6.0 0.0049236 0.0017578 -0.0065629 6 C 6.0 -0.0028947 0.0016515 0.0121390 7 C 6.0 0.0055411 0.0050644 0.0128523 8 C 6.0 -0.0033876 -0.0060151 0.0057064 9 H 1.0 -0.0010225 -0.0004786 0.0050087 10 H 1.0 -0.0012229 0.0013180 0.0015965 11 H 1.0 0.0001396 -0.0016667 -0.0081007 12 H 1.0 0.0015541 -0.0015039 -0.0101032 13 H 1.0 -0.0026522 0.0045806 -0.0031292 14 H 1.0 0.0005008 -0.0008221 -0.0042575 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9973808 0.0009047 2 STRETCH 3 2 1.0007168 0.0025082 3 BEND 3 2 1 116.4893526 0.0061278 4 STRETCH 4 2 1.3011859 -0.0039835 5 BEND 4 2 3 122.2028146 0.0083109 6 TORSION 4 2 3 1 -165.8077228 0.0100974 7 STRETCH 5 4 1.4131703 0.0044457 8 BEND 5 4 3 98.9957300 -0.0077809 9 TORSION 5 4 3 2 174.1636979 0.0049084 10 STRETCH 6 5 1.3579633 -0.0012841 11 BEND 6 5 4 120.4474503 -0.0011033 12 TORSION 6 5 4 3 173.8834212 -0.0013156 13 STRETCH 7 6 1.4427814 0.0019411 14 BEND 7 6 5 124.9039782 0.0024437 15 TORSION 7 6 5 4 179.3219868 0.0031347 16 STRETCH 8 7 1.3344893 -0.0036895 17 BEND 8 7 6 121.7094962 0.0006636 18 TORSION 8 7 6 5 -176.3544228 0.0101772 19 STRETCH 9 4 1.0756483 0.0010381 20 BEND 9 4 3 140.3373251 -0.0032072 21 TORSION 9 4 3 2 -15.0770901 -0.0044820 22 STRETCH 10 5 1.0748683 0.0013335 23 BEND 10 5 4 118.2765064 -0.0022842 24 TORSION 10 5 4 9 -174.9419204 0.0022132 25 STRETCH 11 6 1.0803624 0.0017309 26 BEND 11 6 5 118.4691434 0.0010958 27 TORSION 11 6 5 10 -176.7865937 -0.0006910 28 STRETCH 12 7 1.0744564 0.0011035 29 BEND 12 7 6 117.8795986 0.0019544 30 TORSION 12 7 6 11 163.0391911 -0.0156289 31 STRETCH 13 8 1.0729522 0.0005670 32 BEND 13 8 7 118.2197523 -0.0113514 33 TORSION 13 8 7 12 5.2628286 -0.0044282 34 STRETCH 14 8 1.0735892 0.0004039 35 BEND 14 8 7 124.0373295 0.0012839 36 TORSION 14 8 7 12 -170.3000832 0.0072286 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0149587 RMS GRADIENT = 0.0054799 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0046657853 PREDICTED ENERGY CHANGE WAS -0.0039098698 RATIO= 1.193 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.258906 RADIUS OF STEP TAKEN= 0.25891 CURRENT TRUST RADIUS= 0.43105 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00938130 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001255 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7576297133 -0.4837300689 0.1014726786 N 7.0 -2.9569160092 0.0990958538 -0.0122000715 H 1.0 -3.1366703309 1.0827364286 0.0117315852 C 6.0 -1.7379840905 -0.3658488662 0.0149162713 C 6.0 -0.5429593387 0.3699975851 -0.0305224706 C 6.0 0.6642638847 -0.2627231185 0.0268571896 C 6.0 1.9280836484 0.4163078755 -0.0341345517 C 6.0 3.0865591513 -0.2500635845 0.0306519878 H 1.0 -1.6446375880 -1.4279741691 0.1426993690 H 1.0 -0.5936592149 1.4375662157 -0.1312247283 H 1.0 0.6623867382 -1.3418607356 0.0230139894 H 1.0 1.9307121983 1.4756672134 -0.2048010508 H 1.0 4.0108583572 0.2884131422 -0.0558119571 H 1.0 3.1540882169 -1.3083313602 0.1899348119 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8838113 0.9968701 2 STRETCH 3 2 1.8901352 1.0002165 3 BEND 3 2 1 2.0129489 115.3334737 4 STRETCH 4 2 2.4658599 1.3048770 5 BEND 4 2 3 2.1150613 121.1840886 6 TORSION 4 2 3 1 -2.9648339 -169.8724679 7 STRETCH 5 4 2.6534464 1.4041435 8 BEND 5 4 3 1.7865775 102.3633506 9 TORSION 5 4 3 2 3.0625624 175.4718988 10 STRETCH 6 5 2.5779463 1.3641905 11 BEND 6 5 4 2.1044974 120.5788210 12 TORSION 6 5 4 3 3.0822440 176.5995739 13 STRETCH 7 6 2.7136120 1.4359817 14 BEND 7 6 5 2.1624504 123.8992828 15 TORSION 7 6 5 4 3.1245407 179.0229960 16 STRETCH 8 7 2.5285026 1.3380260 17 BEND 8 7 6 2.1228639 121.6311438 18 TORSION 8 7 6 5 3.1377626 179.7805539 19 STRETCH 9 4 2.0292809 1.0738493 20 BEND 9 4 3 2.4529383 140.5430118 21 TORSION 9 4 3 2 -0.2319521 -13.2898756 22 STRETCH 10 5 2.0286314 1.0735056 23 BEND 10 5 4 2.0760122 118.9467392 24 TORSION 10 5 4 9 -3.1138406 -178.4099268 25 STRETCH 11 6 2.0392904 1.0791461 26 BEND 11 6 5 2.0511738 117.5236000 27 TORSION 11 6 5 10 -3.0313682 -173.6846057 28 STRETCH 12 7 2.0277175 1.0730220 29 BEND 12 7 6 2.0666235 118.4088060 30 TORSION 12 7 6 11 2.9559785 169.3650938 31 STRETCH 13 8 2.0280574 1.0732019 32 BEND 13 8 7 2.0850639 119.4653619 33 TORSION 13 8 7 12 0.0360701 2.0666667 34 STRETCH 14 8 2.0263837 1.0723161 35 BEND 14 8 7 2.1570183 123.5880457 36 TORSION 14 8 7 12 -3.1320565 -179.4536209 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9968701 H 2 1.0002165 1 115.3334737 C 2 1.3048770 3 121.1840886 1 -169.8724679 0 C 4 1.4041435 3 102.3633506 2 175.4718988 0 C 5 1.3641905 4 120.5788210 3 176.5995739 0 C 6 1.4359817 5 123.8992828 4 179.0229960 0 C 7 1.3380260 6 121.6311438 5 179.7805539 0 H 4 1.0738493 3 140.5430118 2 -13.2898756 0 H 5 1.0735056 4 118.9467392 9 -178.4099268 0 H 6 1.0791461 5 117.5236000 10 -173.6846057 0 H 7 1.0730220 6 118.4088060 11 169.3650938 0 H 8 1.0732019 7 119.4653619 12 2.0666667 0 H 8 1.0723161 7 123.5880457 12 -179.4536209 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9968701 * 1.6874422 * 2.0249337 * 2 N 0.9968701 * 0.0000000 1.0002165 * 1.3048770 * 3 H 1.6874422 * 1.0002165 * 0.0000000 2.0136367 * 4 C 2.0249337 * 1.3048770 * 2.0136367 * 0.0000000 5 C 3.3287204 2.4291789 * 2.6901894 * 1.4041435 * 6 C 4.4280418 3.6394206 4.0320703 2.4044901 * 7 C 5.7581068 4.8953372 5.1086166 3.7488969 8 C 6.8485427 6.0537047 6.3643773 4.8259581 9 H 2.3147424 * 2.0194087 * 2.9235222 * 1.0738493 * 10 H 3.7089401 2.7185754 * 2.5716233 * 2.1408275 * 11 H 4.5032310 3.8957603 4.5068429 2.5912246 * 12 H 6.0241410 5.0814322 5.0872042 4.1108137 13 H 7.8083513 6.9704822 7.1918480 5.7863849 14 H 6.9612957 6.2742396 6.7322065 4.9851054 C C C C 1 H 3.3287204 4.4280418 5.7581068 6.8485427 2 N 2.4291789 * 3.6394206 4.8953372 6.0537047 3 H 2.6901894 * 4.0320703 5.1086166 6.3643773 4 C 1.4041435 * 2.4044901 * 3.7488969 4.8259581 5 C 0.0000000 1.3641905 * 2.4714795 * 3.6826108 6 C 1.3641905 * 0.0000000 1.4359817 * 2.4223313 * 7 C 2.4714795 * 1.4359817 * 0.0000000 1.3380260 * 8 C 3.6826108 2.4223313 * 1.3380260 * 0.0000000 9 H 2.1157512 * 2.5888715 * 4.0245476 4.8769099 10 H 1.0735056 * 2.1209300 * 2.7224221 * 4.0519508 11 H 2.0943219 * 1.0791461 * 2.1671206 * 2.6587010 * 12 H 2.7151297 * 2.1632286 * 1.0730220 * 2.0903510 * 13 H 4.5546187 3.3926803 2.0868104 * 1.0732019 * 14 H 4.0661468 2.7053865 * 2.1278334 * 1.0723161 * H H H H 1 H 2.3147424 * 3.7089401 4.5032310 6.0241410 2 N 2.0194087 * 2.7185754 * 3.8957603 5.0814322 3 H 2.9235222 * 2.5716233 * 4.5068429 5.0872042 4 C 1.0738493 * 2.1408275 * 2.5912246 * 4.1108137 5 C 2.1157512 * 1.0735056 * 2.0943219 * 2.7151297 * 6 C 2.5888715 * 2.1209300 * 1.0791461 * 2.1632286 * 7 C 4.0245476 2.7224221 * 2.1671206 * 1.0730220 * 8 C 4.8769099 4.0519508 2.6587010 * 2.0903510 * 9 H 0.0000000 3.0644594 2.3117312 * 4.6189843 10 H 3.0644594 0.0000000 3.0539573 2.5257308 * 11 H 2.3117312 * 3.0539573 0.0000000 3.0982274 12 H 4.6189843 2.5257308 * 3.0982274 0.0000000 13 H 5.9135460 4.7463483 3.7250864 2.3997454 * 14 H 4.8004495 4.6571137 2.4975114 * 3.0664496 H H 1 H 7.8083513 6.9612957 2 N 6.9704822 6.2742396 3 H 7.1918480 6.7322065 4 C 5.7863849 4.9851054 5 C 4.5546187 4.0661468 6 C 3.3926803 2.7053865 * 7 C 2.0868104 * 2.1278334 * 8 C 1.0732019 * 1.0723161 * 9 H 5.9135460 4.8004495 10 H 4.7463483 4.6571137 11 H 3.7250864 2.4975114 * 12 H 2.3997454 * 3.0664496 13 H 0.0000000 1.8286715 * 14 H 1.8286715 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 160.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 189.2 SECONDS, CPU UTILIZATION IS 84.61% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 160.1 ( 2.7 MIN) TOTAL WALL CLOCK TIME= 189.6 SECONDS, CPU UTILIZATION IS 84.44% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.103142512 -248.103142512 0.012759432 0.006042727 2322218 56214 2 1 0 -248.106280023 -0.003137511 0.006018787 0.002513751 2285506 66986 3 2 0 -248.106679560 -0.000399537 0.001442065 0.000649509 2267487 70107 4 3 0 -248.106698107 -0.000018548 0.000979979 0.000301088 2214493 76316 5 4 0 -248.106703653 -0.000005545 0.000454627 0.000066602 2195667 78508 6 5 0 -248.106703976 -0.000000323 0.000176517 0.000027477 2130700 84706 7 6 0 -248.106704015 -0.000000039 0.000027152 0.000007375 2079162 89018 8 7 0 -248.106704019 -0.000000004 0.000017544 0.000004514 1963887 95912 9 8 0 -248.106704019 0.000000000 0.000006531 0.000001357 1903813 101553 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 14.2 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1067040195 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 14.31 TOTAL CPU TIME = 174.4 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 207.5 SECONDS, CPU UTILIZATION IS 84.04% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 174.6 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 207.7 SECONDS, CPU UTILIZATION IS 84.06% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.26 TOTAL CPU TIME = 176.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 210.0 SECONDS, CPU UTILIZATION IS 84.22% NSERCH= 9 ENERGY= -248.1067040 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0023598 0.0019838 0.0033034 2 N 7.0 -0.0041523 -0.0099572 -0.0095055 3 H 1.0 0.0001585 0.0020442 0.0058465 4 C 6.0 -0.0009882 0.0112563 -0.0065158 5 C 6.0 0.0024020 -0.0076831 0.0022386 6 C 6.0 0.0092703 -0.0019255 0.0091279 7 C 6.0 -0.0029011 0.0069315 0.0044845 8 C 6.0 -0.0014999 -0.0075875 -0.0019757 9 H 1.0 0.0029125 0.0021788 0.0045565 10 H 1.0 -0.0006985 -0.0001950 -0.0019501 11 H 1.0 -0.0041083 -0.0010621 -0.0069237 12 H 1.0 0.0017036 -0.0000997 -0.0032971 13 H 1.0 -0.0008286 0.0030531 -0.0004321 14 H 1.0 0.0010898 0.0010621 0.0010425 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9968701 0.0011122 2 STRETCH 3 2 1.0002165 0.0039061 3 BEND 3 2 1 115.3334737 -0.0061068 4 STRETCH 4 2 1.3048770 0.0024621 5 BEND 4 2 3 121.1840886 -0.0120711 6 TORSION 4 2 3 1 -169.8724679 0.0050135 7 STRETCH 5 4 1.4041435 -0.0002389 8 BEND 5 4 3 102.3633506 0.0189629 9 TORSION 5 4 3 2 175.4718988 0.0062778 10 STRETCH 6 5 1.3641905 0.0023248 11 BEND 6 5 4 120.5788210 0.0027872 12 TORSION 6 5 4 3 176.5995739 -0.0000231 13 STRETCH 7 6 1.4359817 -0.0005480 14 BEND 7 6 5 123.8992828 -0.0069446 15 TORSION 7 6 5 4 179.0229960 0.0006391 16 STRETCH 8 7 1.3380260 0.0005906 17 BEND 8 7 6 121.6311438 -0.0003962 18 TORSION 8 7 6 5 179.7805539 0.0038898 19 STRETCH 9 4 1.0738493 -0.0013596 20 BEND 9 4 3 140.5430118 0.0049403 21 TORSION 9 4 3 2 -13.2898756 -0.0062211 22 STRETCH 10 5 1.0735056 0.0000220 23 BEND 10 5 4 118.9467392 -0.0013945 24 TORSION 10 5 4 9 -178.4099268 0.0005916 25 STRETCH 11 6 1.0791461 0.0010939 26 BEND 11 6 5 117.5236000 -0.0081424 27 TORSION 11 6 5 10 -173.6846057 0.0039862 28 STRETCH 12 7 1.0730220 0.0004301 29 BEND 12 7 6 118.4088060 0.0030147 30 TORSION 12 7 6 11 169.3650938 -0.0081281 31 STRETCH 13 8 1.0732019 0.0008530 32 BEND 13 8 7 119.4653619 -0.0062391 33 TORSION 13 8 7 12 2.0666667 -0.0000929 34 STRETCH 14 8 1.0723161 -0.0008247 35 BEND 14 8 7 123.5880457 0.0022411 36 TORSION 14 8 7 12 -179.4536209 -0.0020669 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0112563 RMS GRADIENT = 0.0047569 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024705457 PREDICTED ENERGY CHANGE WAS -0.0027852017 RATIO= 0.887 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.156759 RADIUS OF STEP TAKEN= 0.15676 CURRENT TRUST RADIUS= 0.36615 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00567449 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000297 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7350322293 -0.4578259926 0.0384682432 N 7.0 -2.9313385290 0.1261608294 -0.0124963162 H 1.0 -3.0983331682 1.1048549082 0.0101041788 C 6.0 -1.7341292682 -0.3966970718 0.0257790868 C 6.0 -0.5564098095 0.3594762348 -0.0191868504 C 6.0 0.6566300855 -0.2668961107 0.0144579650 C 6.0 1.9168710755 0.4157941426 -0.0524712197 C 6.0 3.0850710278 -0.2362714787 0.0346328096 H 1.0 -1.6949507913 -1.4653081076 0.1400340284 H 1.0 -0.6060964140 1.4248086660 -0.1391248037 H 1.0 0.6745593216 -1.3445688532 0.0404334832 H 1.0 1.9134421625 1.4816161411 -0.1741432133 H 1.0 4.0234566574 0.2823411331 0.0250918423 H 1.0 3.1493938560 -1.2953173629 0.1945221401 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8798372 0.9947671 2 STRETCH 3 2 1.8766797 0.9930962 3 BEND 3 2 1 2.0280914 116.2010795 4 STRETCH 4 2 2.4698042 1.3069642 5 BEND 4 2 3 2.1503152 123.2039859 6 TORSION 4 2 3 1 -3.0232949 -173.2220402 7 STRETCH 5 4 2.6461854 1.4003011 8 BEND 5 4 3 1.7371831 99.5332601 9 TORSION 5 4 3 2 3.0534052 174.9472324 10 STRETCH 6 5 2.5806629 1.3656281 11 BEND 6 5 4 2.0927755 119.9072032 12 TORSION 6 5 4 3 3.1078937 178.0691898 13 STRETCH 7 6 2.7114459 1.4348355 14 BEND 7 6 5 2.1661431 124.1108589 15 TORSION 7 6 5 4 3.1197330 178.7475363 16 STRETCH 8 7 2.5335495 1.3406968 17 BEND 8 7 6 2.1304239 122.0642982 18 TORSION 8 7 6 5 3.0968496 177.4364133 19 STRETCH 9 4 2.0322408 1.0754156 20 BEND 9 4 3 2.4352793 139.5312259 21 TORSION 9 4 3 2 -0.2095860 -12.0083960 22 STRETCH 10 5 2.0280793 1.0732134 23 BEND 10 5 4 2.0951953 120.0458490 24 TORSION 10 5 4 9 3.1354754 179.6495046 25 STRETCH 11 6 2.0373794 1.0781348 26 BEND 11 6 5 2.0644409 118.2837522 27 TORSION 11 6 5 10 -3.0406305 -174.2152943 28 STRETCH 12 7 2.0272034 1.0727499 29 BEND 12 7 6 2.0659960 118.3728498 30 TORSION 12 7 6 11 3.0404438 174.2045978 31 STRETCH 13 8 2.0261685 1.0722022 32 BEND 13 8 7 2.1255848 121.7870379 33 TORSION 13 8 7 12 0.0430200 2.4648638 34 STRETCH 14 8 2.0276330 1.0729773 35 BEND 14 8 7 2.1435695 122.8174844 36 TORSION 14 8 7 12 3.0993504 177.5796970 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9947671 H 2 0.9930962 1 116.2010795 C 2 1.3069642 3 123.2039859 1 -173.2220402 0 C 4 1.4003011 3 99.5332601 2 174.9472324 0 C 5 1.3656281 4 119.9072032 3 178.0691898 0 C 6 1.4348355 5 124.1108589 4 178.7475363 0 C 7 1.3406968 6 122.0642982 5 177.4364133 0 H 4 1.0754156 3 139.5312259 2 -12.0083960 0 H 5 1.0732134 4 120.0458490 9 179.6495046 0 H 6 1.0781348 5 118.2837522 10 -174.2152943 0 H 7 1.0727499 6 118.3728498 11 174.2045978 0 H 8 1.0722022 7 121.7870379 12 2.4648638 0 H 8 1.0729773 7 122.8174844 12 177.5796970 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9947671 * 1.6876498 * 2.0018767 * 2 N 0.9947671 * 0.0000000 0.9930962 * 1.3069642 * 3 H 1.6876498 * 0.9930962 * 0.0000000 2.0287820 * 4 C 2.0018767 * 1.3069642 * 2.0287820 * 0.0000000 5 C 3.2825215 2.3863711 * 2.6491172 * 1.4003011 * 6 C 4.3958763 3.6095345 3.9976829 2.3943072 * 7 C 5.7197459 4.8570178 5.0627062 3.7411320 8 C 6.8237020 6.0275005 6.3272197 4.8218779 9 H 2.2775575 * 2.0210625 * 2.9312287 * 1.0754156 * 10 H 3.6559666 2.6663218 * 2.5171181 * 2.1488449 * 11 H 4.4978678 3.8946562 4.4983680 2.5885240 * 12 H 5.9759436 5.0334172 5.0292930 4.1076522 13 H 7.7937267 6.9566501 7.1691453 5.7974899 14 H 6.9369350 6.2481008 6.6954410 4.9683791 C C C C 1 H 3.2825215 4.3958763 5.7197459 6.8237020 2 N 2.3863711 * 3.6095345 4.8570178 6.0275005 3 H 2.6491172 * 3.9976829 5.0627062 6.3272197 4 C 1.4003011 * 2.3943072 * 3.7411320 4.8218779 5 C 0.0000000 1.3656281 * 2.4741459 * 3.6902838 6 C 1.3656281 * 0.0000000 1.4348355 * 2.4287178 * 7 C 2.4741459 * 1.4348355 * 0.0000000 1.3406968 * 8 C 3.6902838 2.4287178 * 1.3406968 * 0.0000000 9 H 2.1567255 * 2.6423272 * 4.0768690 4.9366232 10 H 1.0732134 * 2.1165847 * 2.7186364 * 4.0514314 11 H 2.1030001 * 1.0781348 * 2.1565824 * 2.6530969 * 12 H 2.7172372 * 2.1615832 * 1.0727499 * 2.0898420 * 13 H 4.5807300 3.4113481 2.1122331 * 1.0722022 * 14 H 4.0641105 2.7025811 * 2.1232100 * 1.0729773 * H H H H 1 H 2.2775575 * 3.6559666 4.4978678 5.9759436 2 N 2.0210625 * 2.6663218 * 3.8946562 5.0334172 3 H 2.9312287 * 2.5171181 * 4.4983680 5.0292930 4 C 1.0754156 * 2.1488449 * 2.5885240 * 4.1076522 5 C 2.1567255 * 1.0732134 * 2.1030001 * 2.7172372 * 6 C 2.6423272 * 2.1165847 * 1.0781348 * 2.1615832 * 7 C 4.0768690 2.7186364 * 2.1565824 * 1.0727499 * 8 C 4.9366232 4.0514314 2.6530969 * 2.0898420 * 9 H 0.0000000 3.1010173 2.3746740 * 4.6694293 10 H 3.1010173 0.0000000 3.0564313 2.5204222 * 11 H 2.3746740 * 3.0564313 0.0000000 3.0932500 12 H 4.6694293 2.5204222 * 3.0932500 0.0000000 13 H 5.9806081 4.7712641 3.7231955 2.4351830 * 14 H 4.8476325 4.6490981 2.4801159 * 3.0618378 H H 1 H 7.7937267 6.9369350 2 N 6.9566501 6.2481008 3 H 7.1691453 6.6954410 4 C 5.7974899 4.9683791 5 C 4.5807300 4.0641105 6 C 3.4113481 2.7025811 * 7 C 2.1122331 * 2.1232100 * 8 C 1.0722022 * 1.0729773 * 9 H 5.9806081 4.8476325 10 H 4.7712641 4.6490981 11 H 3.7231955 2.4801159 * 12 H 2.4351830 * 3.0618378 13 H 0.0000000 1.8115460 * 14 H 1.8115460 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 176.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 210.4 SECONDS, CPU UTILIZATION IS 84.07% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 176.9 ( 2.9 MIN) TOTAL WALL CLOCK TIME= 210.6 SECONDS, CPU UTILIZATION IS 83.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.105457368 -248.105457368 0.013148082 0.004362485 2329435 55955 2 1 0 -248.107502929 -0.002045561 0.005693670 0.002037988 2287732 67595 3 2 0 -248.107772044 -0.000269115 0.001425741 0.000719464 2268102 70894 4 3 0 -248.107787410 -0.000015366 0.000675952 0.000251541 2218297 76476 5 4 0 -248.107791673 -0.000004263 0.000327178 0.000050140 2193153 79198 6 5 0 -248.107791884 -0.000000212 0.000114790 0.000016809 2126474 85179 7 6 0 -248.107791906 -0.000000021 0.000016394 0.000006622 2067628 90210 8 7 0 -248.107791908 -0.000000003 0.000008319 0.000002041 1937713 98025 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.8 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1077919085 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.89 TOTAL CPU TIME = 189.8 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 226.6 SECONDS, CPU UTILIZATION IS 83.77% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 190.0 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 226.8 SECONDS, CPU UTILIZATION IS 83.79% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 192.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 229.1 SECONDS, CPU UTILIZATION IS 83.94% NSERCH= 10 ENERGY= -248.1077919 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0026325 -0.0013163 0.0010384 2 N 7.0 -0.0001756 0.0115286 -0.0066048 3 H 1.0 -0.0014244 -0.0040922 0.0046911 4 C 6.0 0.0073923 -0.0081821 -0.0044197 5 C 6.0 -0.0107896 0.0043465 0.0038810 6 C 6.0 0.0055876 -0.0023169 0.0058110 7 C 6.0 -0.0084675 0.0027185 0.0007680 8 C 6.0 0.0024393 -0.0020853 -0.0073150 9 H 1.0 -0.0018204 -0.0006733 0.0042838 10 H 1.0 0.0020641 0.0002733 -0.0029234 11 H 1.0 -0.0020300 -0.0005594 -0.0044450 12 H 1.0 0.0017878 -0.0002012 -0.0005849 13 H 1.0 0.0010256 -0.0011811 0.0030170 14 H 1.0 0.0017784 0.0017409 0.0028025 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9947671 -0.0013009 2 STRETCH 3 2 0.9930962 -0.0045864 3 BEND 3 2 1 116.2010795 0.0047991 4 STRETCH 4 2 1.3069642 0.0022120 5 BEND 4 2 3 123.2039859 0.0110000 6 TORSION 4 2 3 1 -173.2220402 0.0020870 7 STRETCH 5 4 1.4003011 -0.0041100 8 BEND 5 4 3 99.5332601 -0.0096869 9 TORSION 5 4 3 2 174.9472324 0.0001021 10 STRETCH 6 5 1.3656281 0.0027498 11 BEND 6 5 4 119.9072032 -0.0012172 12 TORSION 6 5 4 3 178.0691898 -0.0010856 13 STRETCH 7 6 1.4348355 -0.0007286 14 BEND 7 6 5 124.1108589 -0.0044244 15 TORSION 7 6 5 4 178.7475363 -0.0028930 16 STRETCH 8 7 1.3406968 0.0052134 17 BEND 8 7 6 122.0642982 0.0036340 18 TORSION 8 7 6 5 177.4364133 -0.0013941 19 STRETCH 9 4 1.0754156 0.0010579 20 BEND 9 4 3 139.5312259 -0.0044579 21 TORSION 9 4 3 2 -12.0083960 -0.0041532 22 STRETCH 10 5 1.0732134 0.0005025 23 BEND 10 5 4 120.0458490 0.0045312 24 TORSION 10 5 4 9 179.6495046 0.0014311 25 STRETCH 11 6 1.0781348 0.0004183 26 BEND 11 6 5 118.2837522 -0.0042073 27 TORSION 11 6 5 10 -174.2152943 0.0066154 28 STRETCH 12 7 1.0727499 -0.0001393 29 BEND 12 7 6 118.3728498 0.0036131 30 TORSION 12 7 6 11 174.2045978 -0.0013356 31 STRETCH 13 8 1.0722022 0.0002994 32 BEND 13 8 7 121.7870379 0.0035907 33 TORSION 13 8 7 12 2.4648638 0.0049676 34 STRETCH 14 8 1.0729773 -0.0011941 35 BEND 14 8 7 122.8174844 0.0036965 36 TORSION 14 8 7 12 177.5796970 -0.0051959 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0115285 RMS GRADIENT = 0.0044207 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010878890 PREDICTED ENERGY CHANGE WAS -0.0016782826 RATIO= 0.648 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.070676 RADIUS OF STEP TAKEN= 0.07068 CURRENT TRUST RADIUS= 0.15676 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00145579 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000034 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7429288602 -0.4813799145 0.0259568052 N 7.0 -2.9391893398 0.1048651905 -0.0142026244 H 1.0 -3.1146603975 1.0853149385 0.0088655641 C 6.0 -1.7317300188 -0.3885811637 0.0294734916 C 6.0 -0.5552664617 0.3762890819 -0.0211255524 C 6.0 0.6574417424 -0.2459013948 0.0139478937 C 6.0 1.9286826666 0.4199087649 -0.0470678765 C 6.0 3.0789018624 -0.2565615184 0.0337166962 H 1.0 -1.6565027354 -1.4560467307 0.1328033830 H 1.0 -0.6249641048 1.4413362628 -0.1307059372 H 1.0 0.6984523938 -1.3219539481 0.0620008713 H 1.0 1.9259630723 1.4837233847 -0.1884968092 H 1.0 4.0266498964 0.2419993031 -0.0016504968 H 1.0 3.1044832597 -1.3207087642 0.1820603578 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8814814 0.9956371 2 STRETCH 3 2 1.8827248 0.9962951 3 BEND 3 2 1 2.0223207 115.8704410 4 STRETCH 4 2 2.4663313 1.3051264 5 BEND 4 2 3 2.1344034 122.2923066 6 TORSION 4 2 3 1 -3.0312299 -173.6766824 7 STRETCH 5 4 2.6534695 1.4041557 8 BEND 5 4 3 1.7473888 100.1180035 9 TORSION 5 4 3 2 3.0450521 174.4686320 10 STRETCH 6 5 2.5765583 1.3634560 11 BEND 6 5 4 2.0894475 119.7165204 12 TORSION 6 5 4 3 3.1081510 178.0839320 13 STRETCH 7 6 2.7142936 1.4363424 14 BEND 7 6 5 2.1828822 125.0699368 15 TORSION 7 6 5 4 3.1277730 179.2081940 16 STRETCH 8 7 2.5262621 1.3368405 17 BEND 8 7 6 2.1227721 121.6258818 18 TORSION 8 7 6 5 3.1055677 177.9359199 19 STRETCH 9 4 2.0316259 1.0750902 20 BEND 9 4 3 2.4541937 140.6149436 21 TORSION 9 4 3 2 -0.1976164 -11.3225834 22 STRETCH 10 5 2.0275546 1.0729357 23 BEND 10 5 4 2.0828496 119.3384912 24 TORSION 10 5 4 9 3.1345836 179.5984082 25 STRETCH 11 6 2.0369459 1.0779054 26 BEND 11 6 5 2.0835008 119.3758040 27 TORSION 11 6 5 10 -3.0744465 -176.1528097 28 STRETCH 12 7 2.0280124 1.0731780 29 BEND 12 7 6 2.0520113 117.5715880 30 TORSION 12 7 6 11 3.0437953 174.3966241 31 STRETCH 13 8 2.0247777 1.0714663 32 BEND 13 8 7 2.1218717 121.5742956 33 TORSION 13 8 7 12 0.0417902 2.3944042 34 STRETCH 14 8 2.0309672 1.0747416 35 BEND 14 8 7 2.1292248 121.9955931 36 TORSION 14 8 7 12 3.1339227 179.5605468 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9956371 H 2 0.9962951 1 115.8704410 C 2 1.3051264 3 122.2923066 1 -173.6766824 0 C 4 1.4041557 3 100.1180035 2 174.4686320 0 C 5 1.3634560 4 119.7165204 3 178.0839320 0 C 6 1.4363424 5 125.0699368 4 179.2081940 0 C 7 1.3368405 6 121.6258818 5 177.9359199 0 H 4 1.0750902 3 140.6149436 2 -11.3225834 0 H 5 1.0729357 4 119.3384912 9 179.5984082 0 H 6 1.0779054 5 119.3758040 10 -176.1528097 0 H 7 1.0731780 6 117.5715880 11 174.3966241 0 H 8 1.0714663 7 121.5742956 12 2.3944042 0 H 8 1.0747416 7 121.9955931 12 179.5605468 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9956371 * 1.6880599 * 2.0133417 * 2 N 0.9956371 * 0.0000000 0.9962951 * 1.3051264 * 3 H 1.6880599 * 0.9962951 * 0.0000000 2.0212102 * 4 C 2.0133417 * 1.3051264 * 2.0212102 * 0.0000000 5 C 3.3013640 2.3993347 * 2.6559583 * 1.4041557 * 6 C 4.4066831 3.6138048 4.0001147 2.3934787 * 7 C 5.7432422 4.8781667 5.0873572 3.7494180 8 C 6.8255387 6.0291249 6.3373073 4.8124449 9 H 2.3053342 * 2.0256707 * 2.9325933 * 1.0750902 * 10 H 3.6664813 2.6749517 * 2.5188924 * 2.1445713 * 11 H 4.5203685 3.9082038 4.5097224 2.6034649 * 12 H 6.0036620 5.0597763 5.0601943 4.1148213 13 H 7.8032297 6.9672003 7.1909391 5.7928870 14 H 6.9004271 6.2126290 6.6705843 4.9275860 C C C C 1 H 3.3013640 4.4066831 5.7432422 6.8255387 2 N 2.3993347 * 3.6138048 4.8781667 6.0291249 3 H 2.6559583 * 4.0001147 5.0873572 6.3373073 4 C 1.4041557 * 2.3934787 * 3.7494180 4.8124449 5 C 0.0000000 1.3634560 * 2.4844675 * 3.6892665 6 C 1.3634560 * 0.0000000 1.4363424 * 2.4215643 * 7 C 2.4844675 * 1.4363424 * 0.0000000 1.3368405 * 8 C 3.6892665 2.4215643 * 1.3368405 * 0.0000000 9 H 2.1433315 * 2.6139850 * 4.0503231 4.8859635 10 H 1.0729357 * 2.1242082 * 2.7516216 * 4.0778076 11 H 2.1125223 * 1.0779054 * 2.1352865 * 2.6081412 * 12 H 2.7223012 * 2.1544679 * 1.0731780 * 2.0993423 * 13 H 4.5839252 3.4043875 2.1059869 * 1.0714663 * 14 H 4.0391650 2.6779628 * 2.1129970 * 1.0747416 * H H H H 1 H 2.3053342 * 3.6664813 4.5203685 6.0036620 2 N 2.0256707 * 2.6749517 * 3.9082038 5.0597763 3 H 2.9325933 * 2.5188924 * 4.5097224 5.0601943 4 C 1.0750902 * 2.1445713 * 2.6034649 * 4.1148213 5 C 2.1433315 * 1.0729357 * 2.1125223 * 2.7223012 * 6 C 2.6139850 * 2.1242082 * 1.0779054 * 2.1544679 * 7 C 4.0503231 2.7516216 * 2.1352865 * 1.0731780 * 8 C 4.8859635 4.0778076 2.6081412 * 2.0993423 * 9 H 0.0000000 3.0868005 2.3598321 * 4.6453787 10 H 3.0868005 0.0000000 3.0699088 2.5519338 * 11 H 2.3598321 * 3.0699088 0.0000000 3.0726791 12 H 4.6453787 2.5519338 * 3.0726791 0.0000000 13 H 5.9329303 4.8054737 3.6778934 2.4473813 * 14 H 4.7631639 4.6513969 2.4090248 * 3.0644840 H H 1 H 7.8032297 6.9004271 2 N 6.9672003 6.2126290 3 H 7.1909391 6.6705843 4 C 5.7928870 4.9275860 5 C 4.5839252 4.0391650 6 C 3.4043875 2.6779628 * 7 C 2.1059869 * 2.1129970 * 8 C 1.0714663 * 1.0747416 * 9 H 5.9329303 4.7631639 10 H 4.8054737 4.6513969 11 H 3.6778934 2.4090248 * 12 H 2.4473813 * 3.0644840 13 H 0.0000000 1.8237866 * 14 H 1.8237866 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 192.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 229.5 SECONDS, CPU UTILIZATION IS 83.80% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 192.3 ( 3.2 MIN) TOTAL WALL CLOCK TIME= 229.7 SECONDS, CPU UTILIZATION IS 83.72% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.107783706 -248.107783706 0.005766476 0.003064418 2327971 55911 2 1 0 -248.108454826 -0.000671120 0.003314861 0.000783964 2271198 69522 3 2 0 -248.108520506 -0.000065680 0.000629217 0.000269205 2242829 73319 4 3 0 -248.108522945 -0.000002439 0.000281094 0.000117536 2179528 80070 5 4 0 -248.108523609 -0.000000664 0.000100710 0.000027945 2137894 83395 6 5 0 -248.108523661 -0.000000052 0.000043540 0.000008886 2077128 88702 7 6 0 -248.108523665 -0.000000004 0.000013476 0.000004360 2007560 93435 8 7 0 -248.108523666 -0.000000001 0.000003790 0.000001146 1891561 101091 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.5 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1085236658 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.64 TOTAL CPU TIME = 205.0 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 245.2 SECONDS, CPU UTILIZATION IS 83.58% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 205.2 ( 3.4 MIN) TOTAL WALL CLOCK TIME= 245.4 SECONDS, CPU UTILIZATION IS 83.60% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.28 TOTAL CPU TIME = 207.4 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 247.7 SECONDS, CPU UTILIZATION IS 83.75% NSERCH= 11 ENERGY= -248.1085237 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0002983 0.0001711 0.0006099 2 N 7.0 -0.0006119 0.0032119 -0.0069948 3 H 1.0 -0.0008179 -0.0012507 0.0047962 4 C 6.0 0.0024556 -0.0020624 -0.0017376 5 C 6.0 -0.0038913 0.0028820 0.0024841 6 C 6.0 0.0003351 -0.0001130 0.0018359 7 C 6.0 -0.0000500 -0.0020191 0.0039911 8 C 6.0 0.0008289 -0.0003251 -0.0046790 9 H 1.0 0.0007756 -0.0001742 0.0033779 10 H 1.0 -0.0003436 -0.0000619 -0.0019974 11 H 1.0 0.0022650 -0.0000445 -0.0030311 12 H 1.0 -0.0009413 -0.0001303 -0.0017817 13 H 1.0 0.0000371 0.0000111 0.0014390 14 H 1.0 -0.0003396 -0.0000949 0.0016875 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9956371 -0.0003169 2 STRETCH 3 2 0.9962951 -0.0012781 3 BEND 3 2 1 115.8704410 0.0000174 4 STRETCH 4 2 1.3051264 0.0021369 5 BEND 4 2 3 122.2923066 0.0023832 6 TORSION 4 2 3 1 -173.6766824 0.0010569 7 STRETCH 5 4 1.4041557 -0.0017006 8 BEND 5 4 3 100.1180035 -0.0003733 9 TORSION 5 4 3 2 174.4686320 -0.0000103 10 STRETCH 6 5 1.3634560 0.0031246 11 BEND 6 5 4 119.7165204 -0.0035465 12 TORSION 6 5 4 3 178.0839320 0.0021013 13 STRETCH 7 6 1.4363424 -0.0016253 14 BEND 7 6 5 125.0699368 0.0046988 15 TORSION 7 6 5 4 179.2081940 0.0008710 16 STRETCH 8 7 1.3368405 0.0005659 17 BEND 8 7 6 121.6258818 -0.0008463 18 TORSION 8 7 6 5 177.9359199 0.0007841 19 STRETCH 9 4 1.0750902 0.0005519 20 BEND 9 4 3 140.6149436 0.0006538 21 TORSION 9 4 3 2 -11.3225834 -0.0054737 22 STRETCH 10 5 1.0729357 0.0001648 23 BEND 10 5 4 119.3384912 -0.0006597 24 TORSION 10 5 4 9 179.5984082 -0.0015116 25 STRETCH 11 6 1.0779054 -0.0000045 26 BEND 11 6 5 119.3758040 0.0046988 27 TORSION 11 6 5 10 -176.1528097 0.0019682 28 STRETCH 12 7 1.0731780 0.0001080 29 BEND 12 7 6 117.5715880 -0.0019983 30 TORSION 12 7 6 11 174.3966241 -0.0035583 31 STRETCH 13 8 1.0714663 -0.0000095 32 BEND 13 8 7 121.5742956 0.0002809 33 TORSION 13 8 7 12 2.3944042 0.0024716 34 STRETCH 14 8 1.0747416 0.0003188 35 BEND 14 8 7 121.9955931 -0.0007450 36 TORSION 14 8 7 12 179.5605468 -0.0028491 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0069948 RMS GRADIENT = 0.0022575 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007317573 PREDICTED ENERGY CHANGE WAS -0.0006895997 RATIO= 1.061 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.056312 RADIUS OF STEP TAKEN= 0.05631 CURRENT TRUST RADIUS= 0.14135 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00052883 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7523766412 -0.4626369425 0.0229423790 N 7.0 -2.9398237775 0.1129318160 -0.0135469586 H 1.0 -3.1002383878 1.0995025844 0.0030237905 C 6.0 -1.7389903745 -0.3878887161 0.0317444933 C 6.0 -0.5493437529 0.3625330273 -0.0244059657 C 6.0 0.6599334864 -0.2579058267 0.0146497830 C 6.0 1.9269281206 0.4204312292 -0.0484029967 C 6.0 3.0807769032 -0.2448681478 0.0361455749 H 1.0 -1.6728726912 -1.4561860376 0.1226029252 H 1.0 -0.6044029052 1.4291219969 -0.1232181879 H 1.0 0.6890281429 -1.3338280429 0.0714532691 H 1.0 1.9161010117 1.4854279268 -0.1800183937 H 1.0 4.0225280545 0.2639458554 -0.0054918019 H 1.0 3.1123646896 -1.3121143037 0.1610681293 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8829610 0.9964201 2 STRETCH 3 2 1.8890922 0.9996646 3 BEND 3 2 1 2.0248433 116.0149754 4 STRETCH 4 2 2.4601833 1.3018730 5 BEND 4 2 3 2.1259703 121.8091257 6 TORSION 4 2 3 1 -3.0414783 -174.2638708 7 STRETCH 5 4 2.6601172 1.4076735 8 BEND 5 4 3 1.7484476 100.1786688 9 TORSION 5 4 3 2 3.0465458 174.5542153 10 STRETCH 6 5 2.5694862 1.3597136 11 BEND 6 5 4 2.1027481 120.4785896 12 TORSION 6 5 4 3 3.1063631 177.9814940 13 STRETCH 7 6 2.7184431 1.4385382 14 BEND 7 6 5 2.1735107 124.5329879 15 TORSION 7 6 5 4 3.1317837 179.4379902 16 STRETCH 8 7 2.5220153 1.3345931 17 BEND 8 7 6 2.1218989 121.5758516 18 TORSION 8 7 6 5 3.1051573 177.9124088 19 STRETCH 9 4 2.0299264 1.0741908 20 BEND 9 4 3 2.4596185 140.9257606 21 TORSION 9 4 3 2 -0.1688705 -9.6755647 22 STRETCH 10 5 2.0268643 1.0725705 23 BEND 10 5 4 2.0833593 119.3676948 24 TORSION 10 5 4 9 3.1328865 179.5011767 25 STRETCH 11 6 2.0367720 1.0778134 26 BEND 11 6 5 2.0726162 118.7521607 27 TORSION 11 6 5 10 -3.0959710 -177.3860706 28 STRETCH 12 7 2.0279655 1.0731532 29 BEND 12 7 6 2.0538118 117.6747455 30 TORSION 12 7 6 11 3.0627169 175.4807501 31 STRETCH 13 8 2.0243196 1.0712239 32 BEND 13 8 7 2.1186200 121.3879820 33 TORSION 13 8 7 12 0.0209701 1.2014981 34 STRETCH 14 8 2.0314491 1.0749966 35 BEND 14 8 7 2.1266586 121.8485615 36 TORSION 14 8 7 12 -3.1339706 -179.5632900 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9964201 H 2 0.9996646 1 116.0149754 C 2 1.3018730 3 121.8091257 1 -174.2638708 0 C 4 1.4076735 3 100.1786688 2 174.5542153 0 C 5 1.3597136 4 120.4785896 3 177.9814940 0 C 6 1.4385382 5 124.5329879 4 179.4379902 0 C 7 1.3345931 6 121.5758516 5 177.9124088 0 H 4 1.0741908 3 140.9257606 2 -9.6755647 0 H 5 1.0725705 4 119.3676948 9 179.5011767 0 H 6 1.0778134 5 118.7521607 10 -177.3860706 0 H 7 1.0731532 6 117.6747455 11 175.4807501 0 H 8 1.0712239 7 121.3879820 12 1.2014981 0 H 8 1.0749966 7 121.8485615 12 -179.5632900 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9964201 * 1.6929149 * 2.0147926 * 2 N 0.9964201 * 0.0000000 0.9996646 * 1.3018730 * 3 H 1.6929149 * 0.9996646 * 0.0000000 2.0164707 * 4 C 2.0147926 * 1.3018730 * 2.0164707 * 0.0000000 5 C 3.3079551 2.4035002 * 2.6553606 * 1.4076735 * 6 C 4.4170651 3.6189181 3.9976975 2.4025036 * 7 C 5.7479911 4.8765813 5.0730844 3.7548320 8 C 6.8366355 6.0314279 6.3256130 4.8218908 9 H 2.3068179 * 2.0213443 * 2.9297127 * 1.0741908 * 10 H 3.6755753 2.6830160 * 2.5206707 * 2.1477500 * 11 H 4.5263013 3.9075447 4.5038119 2.6060798 * 12 H 5.9973151 5.0489072 5.0344914 4.1126454 13 H 7.8088331 6.9639941 7.1716127 5.7983937 14 H 6.9184799 6.2201473 6.6661316 4.9402999 C C C C 1 H 3.3079551 4.4170651 5.7479911 6.8366355 2 N 2.4035002 * 3.6189181 4.8765813 6.0314279 3 H 2.6553606 * 3.9976975 5.0730844 6.3256130 4 C 1.4076735 * 2.4025036 * 3.7548320 4.8218908 5 C 0.0000000 1.3597136 * 2.4770649 * 3.6810839 6 C 1.3597136 * 0.0000000 1.4385382 * 2.4209740 * 7 C 2.4770649 * 1.4385382 * 0.0000000 1.3345931 * 8 C 3.6810839 2.4209740 * 1.3345931 * 0.0000000 9 H 2.1428178 * 2.6247884 * 4.0631886 4.9063174 10 H 1.0725705 * 2.1127274 * 2.7259294 * 4.0507024 11 H 2.1024735 * 1.0778134 * 2.1503924 * 2.6282204 * 12 H 2.7135818 * 2.1575600 * 1.0731532 * 2.0969314 * 13 H 4.5729738 3.4029072 2.1018725 * 1.0712239 * 14 H 4.0307509 2.6734271 * 2.1097043 * 1.0749966 * H H H H 1 H 2.3068179 * 3.6755753 4.5263013 5.9973151 2 N 2.0213443 * 2.6830160 * 3.9075447 5.0489072 3 H 2.9297127 * 2.5206707 * 4.5038119 5.0344914 4 C 1.0741908 * 2.1477500 * 2.6060798 * 4.1126454 5 C 2.1428178 * 1.0725705 * 2.1024735 * 2.7135818 * 6 C 2.6247884 * 2.1127274 * 1.0778134 * 2.1575600 * 7 C 4.0631886 2.7259294 * 2.1503924 * 1.0731532 * 8 C 4.9063174 4.0507024 2.6282204 * 2.0969314 * 9 H 0.0000000 3.0865933 2.3656211 * 4.6503123 10 H 3.0865933 0.0000000 3.0569190 2.5217725 * 11 H 2.3656211 * 3.0569190 0.0000000 3.0849879 12 H 4.6503123 2.5217725 * 3.0849879 0.0000000 13 H 5.9508698 4.7728383 3.6974347 2.4412114 * 14 H 4.7875602 4.6270462 2.4250902 * 3.0616383 H H 1 H 7.8088331 6.9184799 2 N 6.9639941 6.2201473 3 H 7.1716127 6.6661316 4 C 5.7983937 4.9402999 5 C 4.5729738 4.0307509 6 C 3.4029072 2.6734271 * 7 C 2.1018725 * 2.1097043 * 8 C 1.0712239 * 1.0749966 * 9 H 5.9508698 4.7875602 10 H 4.7728383 4.6270462 11 H 3.6974347 2.4250902 * 12 H 2.4412114 * 3.0616383 13 H 0.0000000 1.8275955 * 14 H 1.8275955 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 207.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 248.0 SECONDS, CPU UTILIZATION IS 83.66% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 207.5 ( 3.5 MIN) TOTAL WALL CLOCK TIME= 248.2 SECONDS, CPU UTILIZATION IS 83.58% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.108611922 -248.108611922 0.002914475 0.001694250 2329063 55908 2 1 0 -248.108840544 -0.000228623 0.001469195 0.000463264 2257961 71573 3 2 0 -248.108863926 -0.000023382 0.000503436 0.000199542 2230012 74938 4 3 0 -248.108865275 -0.000001349 0.000201194 0.000077214 2171210 80986 5 4 0 -248.108865673 -0.000000398 0.000090848 0.000022001 2118617 85176 6 5 0 -248.108865715 -0.000000042 0.000023595 0.000011635 2067303 88959 7 6 0 -248.108865718 -0.000000003 0.000008241 0.000002968 1976284 95846 8 7 0 -248.108865718 -0.000000001 0.000003420 0.000001149 1890657 100938 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 12.4 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1088657181 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 12.52 TOTAL CPU TIME = 220.0 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 263.5 SECONDS, CPU UTILIZATION IS 83.48% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 220.2 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 263.7 SECONDS, CPU UTILIZATION IS 83.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 222.5 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 266.0 SECONDS, CPU UTILIZATION IS 83.64% NSERCH= 12 ENERGY= -248.1088657 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0005696 -0.0000186 0.0004780 2 N 7.0 0.0015811 -0.0031168 -0.0069160 3 H 1.0 -0.0002645 0.0020139 0.0044879 4 C 6.0 -0.0030761 0.0005583 0.0007510 5 C 6.0 0.0009815 -0.0007445 0.0004703 6 C 6.0 0.0004039 0.0009466 0.0021995 7 C 6.0 0.0021958 -0.0006600 0.0017311 8 C 6.0 -0.0007149 0.0011889 -0.0011169 9 H 1.0 0.0006406 0.0005991 0.0022189 10 H 1.0 0.0010107 -0.0004813 -0.0011691 11 H 1.0 -0.0004838 -0.0001003 -0.0024255 12 H 1.0 -0.0003385 0.0000010 -0.0014005 13 H 1.0 -0.0004087 0.0004532 0.0003807 14 H 1.0 -0.0009575 -0.0006396 0.0003107 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9964201 0.0004927 2 STRETCH 3 2 0.9996646 0.0022351 3 BEND 3 2 1 116.0149754 -0.0006225 4 STRETCH 4 2 1.3018730 -0.0011529 5 BEND 4 2 3 121.8091257 -0.0015069 6 TORSION 4 2 3 1 -174.2638708 0.0007590 7 STRETCH 5 4 1.4076735 0.0014486 8 BEND 5 4 3 100.1786688 0.0024224 9 TORSION 5 4 3 2 174.5542153 -0.0028761 10 STRETCH 6 5 1.3597136 -0.0008223 11 BEND 6 5 4 120.4785896 0.0020591 12 TORSION 6 5 4 3 177.9814940 0.0003349 13 STRETCH 7 6 1.4385382 -0.0000309 14 BEND 7 6 5 124.5329879 -0.0005391 15 TORSION 7 6 5 4 179.4379902 -0.0001959 16 STRETCH 8 7 1.3345931 -0.0023259 17 BEND 8 7 6 121.5758516 -0.0012253 18 TORSION 8 7 6 5 177.9124088 -0.0001621 19 STRETCH 9 4 1.0741908 -0.0003687 20 BEND 9 4 3 140.9257606 0.0010015 21 TORSION 9 4 3 2 -9.6755647 -0.0028863 22 STRETCH 10 5 1.0725705 -0.0004228 23 BEND 10 5 4 119.3676948 0.0020486 24 TORSION 10 5 4 9 179.5011767 0.0000893 25 STRETCH 11 6 1.0778134 -0.0000408 26 BEND 11 6 5 118.7521607 -0.0009461 27 TORSION 11 6 5 10 -177.3860706 0.0022264 28 STRETCH 12 7 1.0731532 0.0001762 29 BEND 12 7 6 117.6747455 -0.0007230 30 TORSION 12 7 6 11 175.4807501 -0.0021445 31 STRETCH 13 8 1.0712239 -0.0001588 32 BEND 13 8 7 121.3879820 -0.0011202 33 TORSION 13 8 7 12 1.2014981 0.0007451 34 STRETCH 14 8 1.0749966 0.0006430 35 BEND 14 8 7 121.8485615 -0.0019815 36 TORSION 14 8 7 12 -179.5632900 -0.0004138 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0069160 RMS GRADIENT = 0.0017776 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003420523 PREDICTED ENERGY CHANGE WAS -0.0002987877 RATIO= 1.145 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.073754 RADIUS OF STEP TAKEN= 0.07375 CURRENT TRUST RADIUS= 0.07964 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00034733 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7545664974 -0.4555832146 0.0259279620 N 7.0 -2.9387605484 0.1151053188 -0.0090835688 H 1.0 -3.0922022961 1.1018215962 -0.0061004178 C 6.0 -1.7396750654 -0.3889620836 0.0308275064 C 6.0 -0.5497185952 0.3612280172 -0.0277012486 C 6.0 0.6578781875 -0.2604834005 0.0108385124 C 6.0 1.9258935649 0.4187435785 -0.0503199100 C 6.0 3.0829059807 -0.2416262308 0.0405267695 H 1.0 -1.6758414813 -1.4581518282 0.1109199399 H 1.0 -0.6139102671 1.4278386768 -0.1253502264 H 1.0 0.6885468219 -1.3352454931 0.0874214258 H 1.0 1.9193524266 1.4857456841 -0.1648655998 H 1.0 4.0248946996 0.2664513158 -0.0038639718 H 1.0 3.1231404838 -1.3093398193 0.1524502596 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8825793 0.9962181 2 STRETCH 3 2 1.8870428 0.9985801 3 BEND 3 2 1 2.0265192 116.1109963 4 STRETCH 4 2 2.4591739 1.3013389 5 BEND 4 2 3 2.1226160 121.6169387 6 TORSION 4 2 3 1 -3.0631151 -175.5035683 7 STRETCH 5 4 2.6605619 1.4079088 8 BEND 5 4 3 1.7441536 99.9326380 9 TORSION 5 4 3 2 3.0628941 175.4909058 10 STRETCH 6 5 2.5677339 1.3587864 11 BEND 6 5 4 2.1015362 120.4091554 12 TORSION 6 5 4 3 3.1101520 178.1985845 13 STRETCH 7 6 2.7207806 1.4397752 14 BEND 7 6 5 2.1720197 124.4475634 15 TORSION 7 6 5 4 3.1354595 179.6485947 16 STRETCH 8 7 2.5233462 1.3352974 17 BEND 8 7 6 2.1257652 121.7973768 18 TORSION 8 7 6 5 3.0985429 177.5334286 19 STRETCH 9 4 2.0297243 1.0740839 20 BEND 9 4 3 2.4629262 141.1152746 21 TORSION 9 4 3 2 -0.1294644 -7.4177659 22 STRETCH 10 5 2.0276629 1.0729931 23 BEND 10 5 4 2.0747485 118.8743316 24 TORSION 10 5 4 9 3.1227527 178.9205521 25 STRETCH 11 6 2.0369800 1.0779235 26 BEND 11 6 5 2.0754543 118.9147722 27 TORSION 11 6 5 10 -3.1180105 -178.6488441 28 STRETCH 12 7 2.0279648 1.0731528 29 BEND 12 7 6 2.0580727 117.9188824 30 TORSION 12 7 6 11 3.1013188 177.6924794 31 STRETCH 13 8 2.0242627 1.0711938 32 BEND 13 8 7 2.1230192 121.6400390 33 TORSION 13 8 7 12 -0.0067630 -0.3874906 34 STRETCH 14 8 2.0301656 1.0743175 35 BEND 14 8 7 2.1306328 122.0762667 36 TORSION 14 8 7 12 -3.1380088 -179.7946598 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9962181 H 2 0.9985801 1 116.1109963 C 2 1.3013389 3 121.6169387 1 -175.5035683 0 C 4 1.4079088 3 99.9326380 2 175.4909058 0 C 5 1.3587864 4 120.4091554 3 178.1985845 0 C 6 1.4397752 5 124.4475634 4 179.6485947 0 C 7 1.3352974 6 121.7973768 5 177.5334286 0 H 4 1.0740839 3 141.1152746 2 -7.4177659 0 H 5 1.0729931 4 118.8743316 9 178.9205521 0 H 6 1.0779235 5 118.9147722 10 -178.6488441 0 H 7 1.0731528 6 117.9188824 11 177.6924794 0 H 8 1.0711938 7 121.6400390 12 -0.3874906 0 H 8 1.0743175 7 122.0762667 12 -179.7946598 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9962181 * 1.6927085 * 2.0159985 * 2 N 0.9962181 * 0.0000000 0.9985801 * 1.3013389 * 3 H 1.6927085 * 0.9985801 * 0.0000000 2.0132386 * 4 C 2.0159985 * 1.3013389 * 2.0132386 * 0.0000000 5 C 3.3077344 2.4017586 * 2.6482388 * 1.4079088 * 6 C 4.4167816 3.6162514 3.9898954 2.4010764 * 7 C 5.7478594 4.8742955 5.0645668 3.7543797 8 C 6.8408348 6.0324279 6.3197301 4.8248409 9 H 2.3094296 * 2.0210155 * 2.9280088 * 1.0740839 * 10 H 3.6652264 2.6723989 * 2.5024866 * 2.1430126 * 11 H 4.5297730 3.9077090 4.4991228 2.6067061 * 12 H 5.9998763 5.0501668 5.0287459 4.1159819 13 H 7.8129532 6.9653017 7.1659555 5.8018131 14 H 6.9316493 6.2291076 6.6685323 4.9506426 C C C C 1 H 3.3077344 4.4167816 5.7478594 6.8408348 2 N 2.4017586 * 3.6162514 4.8742955 6.0324279 3 H 2.6482388 * 3.9898954 5.0645668 6.3197301 4 C 1.4079088 * 2.4010764 * 3.7543797 4.8248409 5 C 0.0000000 1.3587864 * 2.4763835 * 3.6829403 6 C 1.3587864 * 0.0000000 1.4397752 * 2.4252828 * 7 C 2.4763835 * 1.4397752 * 0.0000000 1.3352974 * 8 C 3.6829403 2.4252828 * 1.3352974 * 0.0000000 9 H 2.1441809 * 2.6250092 * 4.0646316 4.9122874 10 H 1.0729931 * 2.1181182 * 2.7339543 * 4.0596895 11 H 2.1034678 * 1.0779235 * 2.1509248 * 2.6327092 * 12 H 2.7165540 * 2.1613665 * 1.0731528 * 2.0928107 * 13 H 4.5756571 3.4080312 2.1050313 * 1.0711938 * 14 H 4.0389535 2.6828477 * 2.1120578 * 1.0743175 * H H H H 1 H 2.3094296 * 3.6652264 4.5297730 5.9998763 2 N 2.0210155 * 2.6723989 * 3.9077090 5.0501668 3 H 2.9280088 * 2.5024866 * 4.4991228 5.0287459 4 C 1.0740839 * 2.1430126 * 2.6067061 * 4.1159819 5 C 2.1441809 * 1.0729931 * 2.1034678 * 2.7165540 * 6 C 2.6250092 * 2.1181182 * 1.0779235 * 2.1613665 * 7 C 4.0646316 2.7339543 * 2.1509248 * 1.0731528 * 8 C 4.9122874 4.0596895 2.6327092 * 2.0928107 * 9 H 0.0000000 3.0842281 2.3676972 * 4.6548909 10 H 3.0842281 0.0000000 3.0620745 2.5342325 * 11 H 2.3676972 * 3.0620745 0.0000000 3.0881260 12 H 4.6548909 2.5342325 * 3.0881260 0.0000000 13 H 5.9569979 4.7835229 3.7020242 2.4384234 * 14 H 4.8014683 4.6405676 2.4355998 * 3.0597872 H H 1 H 7.8129532 6.9316493 2 N 6.9653017 6.2291076 3 H 7.1659555 6.6685323 4 C 5.8018131 4.9506426 5 C 4.5756571 4.0389535 6 C 3.4080312 2.6828477 * 7 C 2.1050313 * 2.1120578 * 8 C 1.0711938 * 1.0743175 * 9 H 5.9569979 4.8014683 10 H 4.7835229 4.6405676 11 H 3.7020242 2.4355998 * 12 H 2.4384234 * 3.0597872 13 H 0.0000000 1.8222822 * 14 H 1.8222822 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 222.5 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 266.3 SECONDS, CPU UTILIZATION IS 83.56% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 222.5 ( 3.7 MIN) TOTAL WALL CLOCK TIME= 266.7 SECONDS, CPU UTILIZATION IS 83.45% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109010401 -248.109010401 0.002414317 0.001171792 2330524 55963 2 1 0 -248.109107184 -0.000096784 0.001185714 0.000493640 2241044 74000 3 2 0 -248.109121053 -0.000013869 0.000336340 0.000172341 2215582 77130 4 3 0 -248.109121833 -0.000000779 0.000146243 0.000077614 2152342 82613 5 4 0 -248.109122044 -0.000000211 0.000037596 0.000017606 2095016 87703 6 5 0 -248.109122057 -0.000000013 0.000012607 0.000003808 2024855 92962 7 6 0 -248.109122058 -0.000000001 0.000003994 0.000001943 1920667 99286 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1091220580 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.97 TOTAL CPU TIME = 233.5 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 280.3 SECONDS, CPU UTILIZATION IS 83.30% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 233.7 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 280.5 SECONDS, CPU UTILIZATION IS 83.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 282.8 SECONDS, CPU UTILIZATION IS 83.44% NSERCH= 13 ENERGY= -248.1091221 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0005406 0.0001981 0.0003081 2 N 7.0 0.0012833 -0.0028224 -0.0055382 3 H 1.0 0.0003766 0.0010654 0.0035404 4 C 6.0 -0.0029323 0.0013454 0.0012609 5 C 6.0 0.0028480 -0.0005735 0.0007522 6 C 6.0 -0.0019512 -0.0002696 0.0002650 7 C 6.0 0.0008059 -0.0006507 -0.0004269 8 C 6.0 -0.0002444 0.0019036 0.0014536 9 H 1.0 0.0005747 0.0005739 0.0013239 10 H 1.0 -0.0003795 -0.0001802 -0.0009170 11 H 1.0 -0.0001863 -0.0002038 -0.0009480 12 H 1.0 0.0005898 0.0001064 -0.0002917 13 H 1.0 -0.0000169 -0.0004686 -0.0004348 14 H 1.0 -0.0002271 -0.0000240 -0.0003475 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9962181 0.0003400 2 STRETCH 3 2 0.9985801 0.0010663 3 BEND 3 2 1 116.1109963 -0.0009002 4 STRETCH 4 2 1.3013389 -0.0016301 5 BEND 4 2 3 121.6169387 -0.0023162 6 TORSION 4 2 3 1 -175.5035683 0.0004844 7 STRETCH 5 4 1.4079088 0.0008918 8 BEND 5 4 3 99.9326380 0.0017083 9 TORSION 5 4 3 2 175.4909058 -0.0026112 10 STRETCH 6 5 1.3587864 -0.0012940 11 BEND 6 5 4 120.4091554 0.0000504 12 TORSION 6 5 4 3 178.1985845 0.0005837 13 STRETCH 7 6 1.4397752 0.0012100 14 BEND 7 6 5 124.4475634 -0.0008346 15 TORSION 7 6 5 4 179.6485947 -0.0000151 16 STRETCH 8 7 1.3352974 -0.0010753 17 BEND 8 7 6 121.7973768 0.0011109 18 TORSION 8 7 6 5 177.5334286 -0.0009094 19 STRETCH 9 4 1.0740839 -0.0004384 20 BEND 9 4 3 141.1152746 0.0010134 21 TORSION 9 4 3 2 -7.4177659 -0.0022486 22 STRETCH 10 5 1.0729931 -0.0000729 23 BEND 10 5 4 118.8743316 -0.0007683 24 TORSION 10 5 4 9 178.9205521 -0.0006561 25 STRETCH 11 6 1.0779235 0.0001306 26 BEND 11 6 5 118.9147722 -0.0003735 27 TORSION 11 6 5 10 -178.6488441 0.0009711 28 STRETCH 12 7 1.0731528 0.0001333 29 BEND 12 7 6 117.9188824 0.0011948 30 TORSION 12 7 6 11 177.6924794 -0.0007582 31 STRETCH 13 8 1.0711938 -0.0002191 32 BEND 13 8 7 121.6400390 0.0007192 33 TORSION 13 8 7 12 -0.3874906 -0.0008349 34 STRETCH 14 8 1.0743175 -0.0000209 35 BEND 14 8 7 122.0762667 -0.0004732 36 TORSION 14 8 7 12 -179.7946598 0.0005913 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0055382 RMS GRADIENT = 0.0014797 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002563399 PREDICTED ENERGY CHANGE WAS -0.0001894005 RATIO= 1.353 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.078485 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00199580 TRIM/QA STEP HAS LENGTH = 0.073754 RADIUS OF STEP TAKEN= 0.07375 CURRENT TRUST RADIUS= 0.07375 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00033202 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 14 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7534943895 -0.4506889531 0.0370923628 N 7.0 -2.9375746522 0.1186402202 -0.0025745329 H 1.0 -3.0873901761 1.1041761593 -0.0173890404 C 6.0 -1.7392864565 -0.3925032229 0.0276199353 C 6.0 -0.5502372695 0.3580708521 -0.0336426009 C 6.0 0.6594347066 -0.2604644594 0.0086750302 C 6.0 1.9251559576 0.4211050186 -0.0526427164 C 6.0 3.0815414372 -0.2418307942 0.0445444978 H 1.0 -1.6825408904 -1.4631936776 0.0995129210 H 1.0 -0.6153059615 1.4252024423 -0.1270570090 H 1.0 0.6937104381 -1.3334353180 0.1037414032 H 1.0 1.9109953466 1.4896370949 -0.1493185118 H 1.0 4.0237588105 0.2673732824 0.0106360724 H 1.0 3.1212488683 -1.3108007834 0.1433961063 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8816151 0.9957079 2 STRETCH 3 2 1.8839964 0.9969680 3 BEND 3 2 1 2.0293828 116.2750675 4 STRETCH 4 2 2.4625051 1.3031017 5 BEND 4 2 3 2.1250185 121.7545923 6 TORSION 4 2 3 1 -3.0864315 -176.8394999 7 STRETCH 5 4 2.6597197 1.4074631 8 BEND 5 4 3 1.7397492 99.6802879 9 TORSION 5 4 3 2 3.0866881 176.8542033 10 STRETCH 6 5 2.5686952 1.3592950 11 BEND 6 5 4 2.1034309 120.5177111 12 TORSION 6 5 4 3 3.1098185 178.1794758 13 STRETCH 7 6 2.7190702 1.4388701 14 BEND 7 6 5 2.1723970 124.4691823 15 TORSION 7 6 5 4 3.1373951 179.7594973 16 STRETCH 8 7 2.5255653 1.3364717 17 BEND 8 7 6 2.1212436 121.5383080 18 TORSION 8 7 6 5 3.0969106 177.4399069 19 STRETCH 9 4 2.0307009 1.0746007 20 BEND 9 4 3 2.4606236 140.9833444 21 TORSION 9 4 3 2 -0.0857093 -4.9107793 22 STRETCH 10 5 2.0280291 1.0731869 23 BEND 10 5 4 2.0746901 118.8709844 24 TORSION 10 5 4 9 3.1184100 178.6717346 25 STRETCH 11 6 2.0365942 1.0777193 26 BEND 11 6 5 2.0761143 118.9525854 27 TORSION 11 6 5 10 3.1407197 179.9499839 28 STRETCH 12 7 2.0276571 1.0729900 29 BEND 12 7 6 2.0532410 117.6420441 30 TORSION 12 7 6 11 3.1395090 179.8806181 31 STRETCH 13 8 2.0249295 1.0715466 32 BEND 13 8 7 2.1209318 121.5204386 33 TORSION 13 8 7 12 -0.0202775 -1.1618141 34 STRETCH 14 8 2.0300664 1.0742649 35 BEND 14 8 7 2.1320674 122.1584639 36 TORSION 14 8 7 12 3.1401609 179.9179644 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9957079 H 2 0.9969680 1 116.2750675 C 2 1.3031017 3 121.7545923 1 -176.8394999 0 C 4 1.4074631 3 99.6802879 2 176.8542033 0 C 5 1.3592950 4 120.5177111 3 178.1794758 0 C 6 1.4388701 5 124.4691823 4 179.7594973 0 C 7 1.3364717 6 121.5383080 5 177.4399069 0 H 4 1.0746007 3 140.9833444 2 -4.9107793 0 H 5 1.0731869 4 118.8709844 9 178.6717346 0 H 6 1.0777193 5 118.9525854 10 179.9499839 0 H 7 1.0729900 6 117.6420441 11 179.8806181 0 H 8 1.0715466 7 121.5204386 12 -1.1618141 0 H 8 1.0742649 7 122.1584639 12 179.9179644 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9957079 * 1.6924150 * 2.0150704 * 2 N 0.9957079 * 0.0000000 0.9969680 * 1.3031017 * 3 H 1.6924150 * 0.9969680 * 0.0000000 2.0148098 * 4 C 2.0150704 * 1.3031017 * 2.0148098 * 0.0000000 5 C 3.3045351 2.3995150 * 2.6446327 * 1.4074631 * 6 C 4.4171185 3.6169494 3.9876835 2.4024272 * 7 C 5.7458809 4.8723855 5.0589967 3.7545357 8 C 6.8382302 6.0300844 6.3143715 4.8232116 9 H 2.3060595 * 2.0218136 * 2.9289342 * 1.0746007 * 10 H 3.6598006 2.6674956 * 2.4952526 * 2.1427345 * 11 H 4.5344585 3.9122957 4.5003716 2.6097168 * 12 H 5.9904973 5.0408132 5.0149619 4.1107562 13 H 7.8103765 6.9629347 7.1602699 5.8007255 14 H 6.9291549 6.2268733 6.6637200 4.9478761 C C C C 1 H 3.3045351 4.4171185 5.7458809 6.8382302 2 N 2.3995150 * 3.6169494 4.8723855 6.0300844 3 H 2.6446327 * 3.9876835 5.0589967 6.3143715 4 C 1.4074631 * 2.4024272 * 3.7545357 4.8232116 5 C 0.0000000 1.3592950 * 2.4762686 * 3.6818218 6 C 1.3592950 * 0.0000000 1.4388701 * 2.4224440 * 7 C 2.4762686 * 1.4388701 * 0.0000000 1.3364717 * 8 C 3.6818218 2.4224440 * 1.3364717 * 0.0000000 9 H 2.1486848 * 2.6343232 * 4.0729853 4.9184580 10 H 1.0731869 * 2.1177488 * 2.7327085 * 4.0589565 11 H 2.1041562 * 1.0777193 * 2.1492617 * 2.6261838 * 12 H 2.7113630 * 2.1573645 * 1.0729900 * 2.0989860 * 13 H 4.5751095 3.4054799 2.1051773 * 1.0715466 * 14 H 4.0368658 2.6799039 * 2.1138986 * 1.0742649 * H H H H 1 H 2.3060595 * 3.6598006 4.5344585 5.9904973 2 N 2.0218136 * 2.6674956 * 3.9122957 5.0408132 3 H 2.9289342 * 2.4952526 * 4.5003716 5.0149619 4 C 1.0746007 * 2.1427345 * 2.6097168 * 4.1107562 5 C 2.1486848 * 1.0731869 * 2.1041562 * 2.7113630 * 6 C 2.6343232 * 2.1177488 * 1.0777193 * 2.1573645 * 7 C 4.0729853 2.7327085 * 2.1492617 * 1.0729900 * 8 C 4.9184580 4.0589565 2.6261838 * 2.0989860 * 9 H 0.0000000 3.0875810 2.3797953 * 4.6577494 10 H 3.0875810 0.0000000 3.0621682 2.5272209 * 11 H 2.3797953 * 3.0621682 0.0000000 3.0847301 12 H 4.6577494 2.5272209 * 3.0847301 0.0000000 13 H 5.9636077 4.7833513 3.6960085 2.4460752 * 14 H 4.8064067 4.6390409 2.4279678 * 3.0647753 H H 1 H 7.8103765 6.9291549 2 N 6.9629347 6.2268733 3 H 7.1602699 6.6637200 4 C 5.8007255 4.9478761 5 C 4.5751095 4.0368658 6 C 3.4054799 2.6799039 * 7 C 2.1051773 * 2.1138986 * 8 C 1.0715466 * 1.0742649 * 9 H 5.9636077 4.8064067 10 H 4.7833513 4.6390409 11 H 3.6960085 2.4279678 * 12 H 2.4460752 * 3.0647753 13 H 0.0000000 1.8228502 * 14 H 1.8228502 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 283.1 SECONDS, CPU UTILIZATION IS 83.39% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 236.0 ( 3.9 MIN) TOTAL WALL CLOCK TIME= 283.2 SECONDS, CPU UTILIZATION IS 83.34% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109104481 -248.109104481 0.003233632 0.001621564 2331662 55907 2 1 0 -248.109247524 -0.000143042 0.001489994 0.000714021 2246389 73706 3 2 0 -248.109270046 -0.000022523 0.000280324 0.000202213 2224815 76639 4 3 0 -248.109270989 -0.000000943 0.000169797 0.000077935 2146823 83528 5 4 0 -248.109271193 -0.000000204 0.000054384 0.000011470 2114824 85987 6 5 0 -248.109271203 -0.000000010 0.000017438 0.000003549 2021977 93469 7 6 0 -248.109271204 -0.000000001 0.000003109 0.000001266 1927974 99222 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.9 SECONDS ( 1.6 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1092712035 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.97 TOTAL CPU TIME = 247.0 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 296.6 SECONDS, CPU UTILIZATION IS 83.28% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 247.2 ( 4.1 MIN) TOTAL WALL CLOCK TIME= 296.8 SECONDS, CPU UTILIZATION IS 83.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 249.5 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 299.1 SECONDS, CPU UTILIZATION IS 83.42% NSERCH= 14 ENERGY= -248.1092712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0001369 0.0000628 0.0002989 2 N 7.0 -0.0008447 0.0003254 -0.0038253 3 H 1.0 0.0005144 -0.0003180 0.0023983 4 C 6.0 -0.0006049 -0.0004316 0.0009960 5 C 6.0 0.0018172 0.0000011 0.0005214 6 C 6.0 -0.0009562 -0.0000061 -0.0002969 7 C 6.0 0.0005186 0.0005347 -0.0028764 8 C 6.0 0.0000625 -0.0001151 0.0027596 9 H 1.0 0.0000569 -0.0000083 0.0006135 10 H 1.0 -0.0002080 0.0000316 -0.0003878 11 H 1.0 0.0000471 0.0000572 0.0003256 12 H 1.0 -0.0005885 0.0001585 0.0006564 13 H 1.0 0.0000717 -0.0001768 -0.0004934 14 H 1.0 -0.0000230 -0.0001154 -0.0006901 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9957079 -0.0001362 2 STRETCH 3 2 0.9969680 -0.0005526 3 BEND 3 2 1 116.2750675 0.0000486 4 STRETCH 4 2 1.3031017 0.0003274 5 BEND 4 2 3 121.7545923 -0.0005283 6 TORSION 4 2 3 1 -176.8394999 0.0005140 7 STRETCH 5 4 1.4074631 0.0008445 8 BEND 5 4 3 99.6802879 -0.0007055 9 TORSION 5 4 3 2 176.8542033 -0.0024556 10 STRETCH 6 5 1.3592950 -0.0009448 11 BEND 6 5 4 120.5177111 0.0005216 12 TORSION 6 5 4 3 178.1794758 -0.0010141 13 STRETCH 7 6 1.4388701 0.0001992 14 BEND 7 6 5 124.4691823 -0.0005463 15 TORSION 7 6 5 4 179.7594973 -0.0014555 16 STRETCH 8 7 1.3364717 0.0004129 17 BEND 8 7 6 121.5383080 -0.0014684 18 TORSION 8 7 6 5 177.4399069 -0.0023132 19 STRETCH 9 4 1.0746007 0.0000523 20 BEND 9 4 3 140.9833444 0.0000654 21 TORSION 9 4 3 2 -4.9107793 -0.0006104 22 STRETCH 10 5 1.0731869 0.0000777 23 BEND 10 5 4 118.8709844 -0.0004015 24 TORSION 10 5 4 9 178.6717346 0.0002406 25 STRETCH 11 6 1.0777193 -0.0000267 26 BEND 11 6 5 118.9525854 0.0001073 27 TORSION 11 6 5 10 179.9499839 0.0009047 28 STRETCH 12 7 1.0729900 0.0001065 29 BEND 12 7 6 117.6420441 -0.0012019 30 TORSION 12 7 6 11 179.8806181 0.0015255 31 STRETCH 13 8 1.0715466 -0.0000053 32 BEND 13 8 7 121.5204386 0.0002772 33 TORSION 13 8 7 12 -1.1618141 -0.0008819 34 STRETCH 14 8 1.0742649 0.0000505 35 BEND 14 8 7 122.1584639 -0.0000953 36 TORSION 14 8 7 12 179.9179644 0.0011973 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0038253 RMS GRADIENT = 0.0010524 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001491455 PREDICTED ENERGY CHANGE WAS -0.0001352460 RATIO= 1.103 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.039350 RADIUS OF STEP TAKEN= 0.03935 CURRENT TRUST RADIUS= 0.10430 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00021082 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 15 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7516936382 -0.4537920311 0.0504142586 N 7.0 -2.9380991064 0.1181486529 0.0008643074 H 1.0 -3.0914667524 1.1031524147 -0.0284246315 C 6.0 -1.7392287195 -0.3916978876 0.0250005053 C 6.0 -0.5518863565 0.3588313517 -0.0383475454 C 6.0 0.6586596919 -0.2595208075 0.0086427493 C 6.0 1.9255191593 0.4192017021 -0.0495939717 C 6.0 3.0832160256 -0.2419737293 0.0441267160 H 1.0 -1.6805906555 -1.4623434132 0.0960927505 H 1.0 -0.6168574818 1.4260169732 -0.1291713514 H 1.0 0.6938110444 -1.3318038262 0.1083800484 H 1.0 1.9179393998 1.4878910748 -0.1405625410 H 1.0 4.0235571315 0.2707952708 0.0070512208 H 1.0 3.1274822271 -1.3103318711 0.1453221225 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8816845 0.9957446 2 STRETCH 3 2 1.8846281 0.9973023 3 BEND 3 2 1 2.0298632 116.3025956 4 STRETCH 4 2 2.4623182 1.3030028 5 BEND 4 2 3 2.1276257 121.9039735 6 TORSION 4 2 3 1 -3.0970327 -177.4469023 7 STRETCH 5 4 2.6571248 1.4060900 8 BEND 5 4 3 1.7410029 99.7521179 9 TORSION 5 4 3 2 3.1044455 177.8716232 10 STRETCH 6 5 2.5702977 1.3601431 11 BEND 6 5 4 2.1028825 120.4862917 12 TORSION 6 5 4 3 3.1095301 178.1629511 13 STRETCH 7 6 2.7181780 1.4383980 14 BEND 7 6 5 2.1748174 124.6078554 15 TORSION 7 6 5 4 3.1411796 179.9763355 16 STRETCH 8 7 2.5255950 1.3364874 17 BEND 8 7 6 2.1254477 121.7791856 18 TORSION 8 7 6 5 3.1037494 177.8317390 19 STRETCH 9 4 2.0307076 1.0746043 20 BEND 9 4 3 2.4606047 140.9822664 21 TORSION 9 4 3 2 -0.0593163 -3.3985735 22 STRETCH 10 5 2.0276992 1.0730123 23 BEND 10 5 4 2.0755080 118.9178464 24 TORSION 10 5 4 9 3.1203107 178.7806314 25 STRETCH 11 6 2.0361515 1.0774850 26 BEND 11 6 5 2.0767722 118.9902842 27 TORSION 11 6 5 10 3.1327811 179.4951350 28 STRETCH 12 7 2.0268839 1.0725809 29 BEND 12 7 6 2.0570961 117.8629227 30 TORSION 12 7 6 11 -3.1328453 -179.4988111 31 STRETCH 13 8 2.0252256 1.0717033 32 BEND 13 8 7 2.1187262 121.3940705 33 TORSION 13 8 7 12 -0.0262179 -1.5021760 34 STRETCH 14 8 2.0296652 1.0740527 35 BEND 14 8 7 2.1345895 122.3029669 36 TORSION 14 8 7 12 3.1316495 179.4303015 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9957446 H 2 0.9973023 1 116.3025956 C 2 1.3030028 3 121.9039735 1 -177.4469023 0 C 4 1.4060900 3 99.7521179 2 177.8716232 0 C 5 1.3601431 4 120.4862917 3 178.1629511 0 C 6 1.4383980 5 124.6078554 4 179.9763355 0 C 7 1.3364874 6 121.7791856 5 177.8317390 0 H 4 1.0746043 3 140.9822664 2 -3.3985735 0 H 5 1.0730123 4 118.9178464 9 178.7806314 0 H 6 1.0774850 5 118.9902842 10 179.4951350 0 H 7 1.0725809 6 117.8629227 11 -179.4988111 0 H 8 1.0717033 7 121.3940705 12 -1.5021760 0 H 8 1.0740527 7 122.3029669 12 179.4303015 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9957446 * 1.6929829 * 2.0135830 * 2 N 0.9957446 * 0.0000000 0.9973023 * 1.3030028 * 3 H 1.6929829 * 0.9973023 * 0.0000000 2.0164274 * 4 C 2.0135830 * 1.3030028 * 2.0164274 * 0.0000000 5 C 3.3025751 2.3986407 * 2.6464280 * 1.4060900 * 6 C 4.4148276 3.6165410 3.9902006 2.4015843 * 7 C 5.7448120 4.8731880 5.0634360 3.7541310 8 C 6.8381940 6.0322297 6.3199158 4.8248064 9 H 2.3040681 * 2.0219671 * 2.9305025 * 1.0746043 * 10 H 3.6596626 2.6675066 * 2.4976154 * 2.1418622 * 11 H 4.5317520 3.9121213 4.5028941 2.6096808 * 12 H 5.9959440 5.0475049 5.0254103 4.1152332 13 H 7.8090609 6.9633323 7.1636333 5.8007689 14 H 6.9329452 6.2331935 6.6731118 4.9541136 C C C C 1 H 3.3025751 4.4148276 5.7448120 6.8381940 2 N 2.3986407 * 3.6165410 4.8731880 6.0322297 3 H 2.6464280 * 3.9902006 5.0634360 6.3199158 4 C 1.4060900 * 2.4015843 * 3.7541310 4.8248064 5 C 0.0000000 1.3601431 * 2.4781665 * 3.6853410 6 C 1.3601431 * 0.0000000 1.4383980 * 2.4248795 * 7 C 2.4781665 * 1.4383980 * 0.0000000 1.3364874 * 8 C 3.6853410 2.4248795 * 1.3364874 * 0.0000000 9 H 2.1467941 * 2.6318286 * 4.0700694 4.9179118 10 H 1.0730123 * 2.1182480 * 2.7356331 * 4.0623600 11 H 2.1051219 * 1.0774850 * 2.1466441 * 2.6269972 * 12 H 2.7175840 * 2.1590498 * 1.0725809 * 2.0938988 * 13 H 4.5765155 3.4064310 2.1040429 * 1.0717033 * 14 H 4.0444522 2.6866280 * 2.1151818 * 1.0740527 * H H H H 1 H 2.3040681 * 3.6596626 4.5317520 5.9959440 2 N 2.0219671 * 2.6675066 * 3.9121213 5.0475049 3 H 2.9305025 * 2.4976154 * 4.5028941 5.0254103 4 C 1.0746043 * 2.1418622 * 2.6096808 * 4.1152332 5 C 2.1467941 * 1.0730123 * 2.1051219 * 2.7175840 * 6 C 2.6318286 * 2.1182480 * 1.0774850 * 2.1590498 * 7 C 4.0700694 2.7356331 * 2.1466441 * 1.0725809 * 8 C 4.9179118 4.0623600 2.6269972 * 2.0938988 * 9 H 0.0000000 3.0862433 2.3780191 * 4.6593248 10 H 3.0862433 0.0000000 3.0626554 2.5355775 * 11 H 2.3780191 * 3.0626554 0.0000000 3.0840139 12 H 4.6593248 2.5355775 * 3.0840139 0.0000000 13 H 5.9622982 4.7839880 3.6967283 2.4365422 * 14 H 4.8107272 4.6457541 2.4340463 * 3.0618255 H H 1 H 7.8090609 6.9329452 2 N 6.9633323 6.2331935 3 H 7.1636333 6.6731118 4 C 5.8007689 4.9541136 5 C 4.5765155 4.0444522 6 C 3.4064310 2.6866280 * 7 C 2.1040429 * 2.1151818 * 8 C 1.0717033 * 1.0740527 * 9 H 5.9622982 4.8107272 10 H 4.7839880 4.6457541 11 H 3.6967283 2.4340463 * 12 H 2.4365422 * 3.0618255 13 H 0.0000000 1.8226443 * 14 H 1.8226443 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 249.5 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 299.5 SECONDS, CPU UTILIZATION IS 83.32% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 249.5 ( 4.2 MIN) TOTAL WALL CLOCK TIME= 299.7 SECONDS, CPU UTILIZATION IS 83.27% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109276386 -248.109276386 0.002849016 0.001210264 2329656 55972 2 1 0 -248.109330910 -0.000054524 0.001274151 0.000395176 2224210 76054 3 2 0 -248.109338104 -0.000007194 0.000304568 0.000119151 2199088 79320 4 3 0 -248.109338405 -0.000000301 0.000163205 0.000043896 2114456 86481 5 4 0 -248.109338487 -0.000000082 0.000048497 0.000009513 2090005 88479 6 5 0 -248.109338491 -0.000000004 0.000021033 0.000003537 2000906 95480 7 6 0 -248.109338491 -0.000000001 0.000001987 0.000000806 1926811 99808 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.8 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1093384914 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.80 TOTAL CPU TIME = 260.3 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 313.0 SECONDS, CPU UTILIZATION IS 83.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 260.5 ( 4.3 MIN) TOTAL WALL CLOCK TIME= 313.2 SECONDS, CPU UTILIZATION IS 83.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 262.8 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 315.5 SECONDS, CPU UTILIZATION IS 83.31% NSERCH= 15 ENERGY= -248.1093385 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0002809 -0.0001692 0.0005059 2 N 7.0 -0.0003909 0.0005207 -0.0028968 3 H 1.0 0.0002683 0.0000550 0.0016917 4 C 6.0 -0.0001699 -0.0001097 0.0005173 5 C 6.0 -0.0000274 -0.0002188 0.0004255 6 C 6.0 -0.0007039 -0.0001082 -0.0005998 7 C 6.0 -0.0001841 -0.0002509 -0.0029401 8 C 6.0 0.0001332 0.0002176 0.0024108 9 H 1.0 0.0002266 -0.0000338 0.0002784 10 H 1.0 -0.0002329 -0.0000762 -0.0001209 11 H 1.0 0.0003380 0.0003248 0.0006335 12 H 1.0 0.0002331 -0.0001979 0.0010934 13 H 1.0 0.0001361 -0.0000644 -0.0006284 14 H 1.0 0.0000928 0.0001112 -0.0003705 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9957446 -0.0001072 2 STRETCH 3 2 0.9973023 -0.0001877 3 BEND 3 2 1 116.3025956 0.0005724 4 STRETCH 4 2 1.3030028 0.0001420 5 BEND 4 2 3 121.9039735 0.0004978 6 TORSION 4 2 3 1 -177.4469023 0.0008592 7 STRETCH 5 4 1.4060900 -0.0003176 8 BEND 5 4 3 99.7521179 -0.0005587 9 TORSION 5 4 3 2 177.8716232 -0.0011569 10 STRETCH 6 5 1.3601431 0.0000118 11 BEND 6 5 4 120.4862917 0.0003773 12 TORSION 6 5 4 3 178.1629511 -0.0010427 13 STRETCH 7 6 1.4383980 0.0002926 14 BEND 7 6 5 124.6078554 0.0005369 15 TORSION 7 6 5 4 179.9763355 -0.0010981 16 STRETCH 8 7 1.3364874 0.0002820 17 BEND 8 7 6 121.7791856 0.0007971 18 TORSION 8 7 6 5 177.8317390 -0.0019287 19 STRETCH 9 4 1.0746043 0.0000645 20 BEND 9 4 3 140.9822664 0.0004331 21 TORSION 9 4 3 2 -3.3985735 -0.0003655 22 STRETCH 10 5 1.0730123 -0.0000515 23 BEND 10 5 4 118.9178464 -0.0004782 24 TORSION 10 5 4 9 178.7806314 -0.0000042 25 STRETCH 11 6 1.0774850 -0.0002535 26 BEND 11 6 5 118.9902842 0.0007137 27 TORSION 11 6 5 10 179.4951350 0.0002173 28 STRETCH 12 7 1.0725809 -0.0002915 29 BEND 12 7 6 117.8629227 0.0004857 30 TORSION 12 7 6 11 -179.4988111 0.0014335 31 STRETCH 13 8 1.0717033 0.0001104 32 BEND 13 8 7 121.3940705 0.0001145 33 TORSION 13 8 7 12 -1.5021760 -0.0010964 34 STRETCH 14 8 1.0740527 -0.0001417 35 BEND 14 8 7 122.3029669 0.0001804 36 TORSION 14 8 7 12 179.4303015 0.0006191 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0029403 RMS GRADIENT = 0.0008568 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000672879 PREDICTED ENERGY CHANGE WAS -0.0000507633 RATIO= 1.326 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.039489 RADIUS OF STEP TAKEN= 0.03949 CURRENT TRUST RADIUS= 0.05565 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00029706 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 16 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7494334750 -0.4577292846 0.0630567018 N 7.0 -2.9373602454 0.1155610483 0.0028994648 H 1.0 -3.0952780961 1.0992530679 -0.0434554018 C 6.0 -1.7370578338 -0.3904901503 0.0229497965 C 6.0 -0.5519363088 0.3619481385 -0.0436487360 C 6.0 0.6581807258 -0.2581987808 0.0111027442 C 6.0 1.9249565399 0.4199103468 -0.0434108954 C 6.0 3.0816442600 -0.2447738683 0.0404111879 H 1.0 -1.6763996293 -1.4607857972 0.0974593335 H 1.0 -0.6165672818 1.4296208763 -0.1301453961 H 1.0 0.6899895896 -1.3307771161 0.1137669843 H 1.0 1.9169746655 1.4888817930 -0.1363918846 H 1.0 4.0220633903 0.2675422852 0.0005119800 H 1.0 3.1264292545 -1.3127976096 0.1448887759 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8819087 0.9958633 2 STRETCH 3 2 1.8847464 0.9973649 3 BEND 3 2 1 2.0280367 116.1979411 4 STRETCH 4 2 2.4618827 1.3027723 5 BEND 4 2 3 2.1290586 121.9860731 6 TORSION 4 2 3 1 -3.1079677 -178.0734312 7 STRETCH 5 4 2.6557958 1.4053867 8 BEND 5 4 3 1.7424808 99.8367977 9 TORSION 5 4 3 2 3.1223239 178.8959823 10 STRETCH 6 5 2.5716686 1.3608685 11 BEND 6 5 4 2.0989860 120.2630377 12 TORSION 6 5 4 3 3.1088982 178.1267457 13 STRETCH 7 6 2.7172162 1.4378890 14 BEND 7 6 5 2.1736196 124.5392273 15 TORSION 7 6 5 4 -3.1369516 -179.7340854 16 STRETCH 8 7 2.5259903 1.3366966 17 BEND 8 7 6 2.1240648 121.6999462 18 TORSION 8 7 6 5 3.1193105 178.7233291 19 STRETCH 9 4 2.0306984 1.0745994 20 BEND 9 4 3 2.4589500 140.8874579 21 TORSION 9 4 3 2 -0.0349227 -2.0009207 22 STRETCH 10 5 2.0279004 1.0731188 23 BEND 10 5 4 2.0779722 119.0590363 24 TORSION 10 5 4 9 3.1286007 179.2556146 25 STRETCH 11 6 2.0370300 1.0779499 26 BEND 11 6 5 2.0754452 118.9142519 27 TORSION 11 6 5 10 3.1247985 179.0377665 28 STRETCH 12 7 2.0277465 1.0730373 29 BEND 12 7 6 2.0561773 117.8102792 30 TORSION 12 7 6 11 -3.1319995 -179.4503508 31 STRETCH 13 8 2.0251374 1.0716566 32 BEND 13 8 7 2.1168375 121.2858531 33 TORSION 13 8 7 12 -0.0181181 -1.0380920 34 STRETCH 14 8 2.0296713 1.0740559 35 BEND 14 8 7 2.1372558 122.4557376 36 TORSION 14 8 7 12 3.1297807 179.3232258 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958633 H 2 0.9973649 1 116.1979411 C 2 1.3027723 3 121.9860731 1 -178.0734312 0 C 4 1.4053867 3 99.8367977 2 178.8959823 0 C 5 1.3608685 4 120.2630377 3 178.1267457 0 C 6 1.4378890 5 124.5392273 4 -179.7340854 0 C 7 1.3366966 6 121.6999462 5 178.7233291 0 H 4 1.0745994 3 140.8874579 2 -2.0009207 0 H 5 1.0731188 4 119.0590363 9 179.2556146 0 H 6 1.0779499 5 118.9142519 10 179.0377665 0 H 7 1.0730373 6 117.8102792 11 -179.4503508 0 H 8 1.0716566 7 121.2858531 12 -1.0380920 0 H 8 1.0740559 7 122.4557376 12 179.3232258 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958633 * 1.6921756 * 2.0138981 * 2 N 0.9958633 * 0.0000000 0.9973649 * 1.3027723 * 3 H 1.6921756 * 0.9973649 * 0.0000000 2.0170540 * 4 C 2.0138981 * 1.3027723 * 2.0170540 * 0.0000000 5 C 3.3026119 2.3985664 * 2.6480570 * 1.4053867 * 6 C 4.4124341 3.6149244 3.9917547 2.3989183 * 7 C 5.7428467 4.8720527 5.0659908 3.7512001 8 C 6.8344338 6.0298975 6.3220101 4.8209364 9 H 2.3032098 * 2.0208495 * 2.9303365 * 1.0745994 * 10 H 3.6625494 2.6703060 * 2.5021322 * 2.1428349 * 11 H 4.5247388 3.9066421 4.5008907 2.6044091 * 12 H 5.9947690 5.0467791 5.0282328 4.1121019 13 H 7.8055169 6.9610833 7.1659072 5.7966359 14 H 6.9293092 6.2313652 6.6755602 4.9516691 C C C C 1 H 3.3026119 4.4124341 5.7428467 6.8344338 2 N 2.3985664 * 3.6149244 4.8720527 6.0298975 3 H 2.6480570 * 3.9917547 5.0659908 6.3220101 4 C 1.4053867 * 2.3989183 * 3.7512001 4.8209364 5 C 0.0000000 1.3608685 * 2.4775710 * 3.6848454 6 C 1.3608685 * 0.0000000 1.4378890 * 2.4236779 * 7 C 2.4775710 * 1.4378890 * 0.0000000 1.3366966 * 8 C 3.6848454 2.4236779 * 1.3366966 * 0.0000000 9 H 2.1463197 * 2.6275347 * 4.0652956 4.9113054 10 H 1.0731188 * 2.1198275 * 2.7361253 * 4.0631830 11 H 2.1053452 * 1.0779499 * 2.1481980 * 2.6276979 * 12 H 2.7155298 * 2.1583807 * 1.0730373 * 2.0960144 * 13 H 4.5751870 3.4047353 2.1030935 * 1.0716566 * 14 H 4.0460713 2.6874390 * 2.1169011 * 1.0740559 * H H H H 1 H 2.3032098 * 3.6625494 4.5247388 5.9947690 2 N 2.0208495 * 2.6703060 * 3.9066421 5.0467791 3 H 2.9303365 * 2.5021322 * 4.5008907 5.0282328 4 C 1.0745994 * 2.1428349 * 2.6044091 * 4.1121019 5 C 2.1463197 * 1.0731188 * 2.1053452 * 2.7155298 * 6 C 2.6275347 * 2.1198275 * 1.0779499 * 2.1583807 * 7 C 4.0652956 2.7361253 * 2.1481980 * 1.0730373 * 8 C 4.9113054 4.0631830 2.6276979 * 2.0960144 * 9 H 0.0000000 3.0869887 2.3700140 * 4.6548431 10 H 3.0869887 0.0000000 3.0637202 2.5342426 * 11 H 2.3700140 * 3.0637202 0.0000000 3.0852144 12 H 4.6548431 2.5342426 * 3.0852144 0.0000000 13 H 5.9555854 4.7837634 3.6973189 2.4375831 * 14 H 4.8053424 4.6482821 2.4367048 * 3.0645239 H H 1 H 7.8055169 6.9293092 2 N 6.9610833 6.2313652 3 H 7.1659072 6.6755602 4 C 5.7966359 4.9516691 5 C 4.5751870 4.0460713 6 C 3.4047353 2.6874390 * 7 C 2.1030935 * 2.1169011 * 8 C 1.0716566 * 1.0740559 * 9 H 5.9555854 4.8053424 10 H 4.7837634 4.6482821 11 H 3.6973189 2.4367048 * 12 H 2.4375831 * 3.0645239 13 H 0.0000000 1.8222182 * 14 H 1.8222182 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 262.8 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 315.8 SECONDS, CPU UTILIZATION IS 83.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 262.8 ( 4.4 MIN) TOTAL WALL CLOCK TIME= 316.1 SECONDS, CPU UTILIZATION IS 83.16% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109297459 -248.109297459 0.003511589 0.001420248 2327407 55934 2 1 0 -248.109383737 -0.000086278 0.001477539 0.000635883 2229809 75595 3 2 0 -248.109396033 -0.000012296 0.000386258 0.000178112 2207436 78549 4 3 0 -248.109396600 -0.000000567 0.000218763 0.000067277 2130308 85589 5 4 0 -248.109396748 -0.000000148 0.000060198 0.000015373 2114337 86941 6 5 0 -248.109396757 -0.000000010 0.000016947 0.000004274 2026057 93564 7 6 0 -248.109396758 -0.000000001 0.000005262 0.000001433 1916225 101051 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.8 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1093967583 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.90 TOTAL CPU TIME = 273.7 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 329.1 SECONDS, CPU UTILIZATION IS 83.18% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 273.9 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 329.3 SECONDS, CPU UTILIZATION IS 83.19% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 276.2 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 331.6 SECONDS, CPU UTILIZATION IS 83.30% NSERCH= 16 ENERGY= -248.1093968 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000856 -0.0000686 0.0006694 2 N 7.0 0.0003622 0.0001775 -0.0019384 3 H 1.0 0.0000354 0.0000811 0.0010339 4 C 6.0 0.0004285 0.0000508 0.0000190 5 C 6.0 -0.0009388 0.0003459 -0.0002242 6 C 6.0 0.0002341 -0.0005769 -0.0006306 7 C 6.0 -0.0003616 0.0003561 -0.0017298 8 C 6.0 -0.0001079 -0.0006596 0.0011505 9 H 1.0 0.0000784 -0.0000660 0.0000983 10 H 1.0 -0.0002103 0.0001213 0.0002871 11 H 1.0 0.0000993 -0.0000745 0.0008005 12 H 1.0 -0.0000596 0.0001896 0.0008156 13 H 1.0 -0.0000106 0.0000202 -0.0004173 14 H 1.0 0.0003653 0.0001031 0.0000660 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958633 0.0000101 2 STRETCH 3 2 0.9973649 -0.0000805 3 BEND 3 2 1 116.1979411 0.0002261 4 STRETCH 4 2 1.3027723 -0.0002860 5 BEND 4 2 3 121.9860731 0.0004832 6 TORSION 4 2 3 1 -178.0734312 0.0011272 7 STRETCH 5 4 1.4053867 -0.0009341 8 BEND 5 4 3 99.8367977 -0.0005727 9 TORSION 5 4 3 2 178.8959823 0.0002669 10 STRETCH 6 5 1.3608685 0.0004362 11 BEND 6 5 4 120.2630377 -0.0008481 12 TORSION 6 5 4 3 178.1267457 -0.0008495 13 STRETCH 7 6 1.4378890 -0.0001448 14 BEND 7 6 5 124.5392273 -0.0002393 15 TORSION 7 6 5 4 -179.7340854 -0.0002881 16 STRETCH 8 7 1.3366966 0.0005303 17 BEND 8 7 6 121.6999462 -0.0001344 18 TORSION 8 7 6 5 178.7233291 -0.0008657 19 STRETCH 9 4 1.0745994 0.0000769 20 BEND 9 4 3 140.8874579 0.0001392 21 TORSION 9 4 3 2 -2.0009207 -0.0003262 22 STRETCH 10 5 1.0731188 0.0001102 23 BEND 10 5 4 119.0590363 -0.0004088 24 TORSION 10 5 4 9 179.2556146 -0.0002816 25 STRETCH 11 6 1.0779499 0.0001533 26 BEND 11 6 5 118.9142519 0.0001953 27 TORSION 11 6 5 10 179.0377665 -0.0007915 28 STRETCH 12 7 1.0730373 0.0001187 29 BEND 12 7 6 117.8102792 -0.0000947 30 TORSION 12 7 6 11 -179.4503508 0.0006312 31 STRETCH 13 8 1.0716566 0.0000159 32 BEND 13 8 7 121.2858531 -0.0001271 33 TORSION 13 8 7 12 -1.0380920 -0.0007146 34 STRETCH 14 8 1.0740559 -0.0000809 35 BEND 14 8 7 122.4557376 0.0007513 36 TORSION 14 8 7 12 179.3232258 -0.0001193 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0019385 RMS GRADIENT = 0.0005845 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000582668 PREDICTED ENERGY CHANGE WAS -0.0000461137 RATIO= 1.264 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.026808 RADIUS OF STEP TAKEN= 0.02681 CURRENT TRUST RADIUS= 0.05585 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015176 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 17 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7499215334 -0.4608635507 0.0622041667 N 7.0 -2.9392613966 0.1142528618 0.0013824933 H 1.0 -3.1004395217 1.0966728924 -0.0571275866 C 6.0 -1.7376568336 -0.3895737973 0.0244157452 C 6.0 -0.5517704640 0.3625811733 -0.0450511931 C 6.0 0.6586829280 -0.2566847141 0.0141021025 C 6.0 1.9262213150 0.4199697800 -0.0385536956 C 6.0 3.0824618383 -0.2459231520 0.0353891879 H 1.0 -1.6756478959 -1.4593685042 0.1037704973 H 1.0 -0.6134281096 1.4303993791 -0.1298035340 H 1.0 0.6904080887 -1.3293263315 0.1144049089 H 1.0 1.9200149222 1.4886603984 -0.1331290075 H 1.0 4.0232018125 0.2657855811 -0.0045618530 H 1.0 3.1243895513 -1.3140746156 0.1405042456 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8817990 0.9958052 2 STRETCH 3 2 1.8845703 0.9972717 3 BEND 3 2 1 2.0274549 116.1646104 4 STRETCH 4 2 2.4626149 1.3031598 5 BEND 4 2 3 2.1304853 122.0678175 6 TORSION 4 2 3 1 -3.1182167 -178.6606576 7 STRETCH 5 4 2.6569905 1.4060189 8 BEND 5 4 3 1.7452673 99.9964515 9 TORSION 5 4 3 2 3.1296900 179.3180302 10 STRETCH 6 5 2.5718239 1.3609507 11 BEND 6 5 4 2.0997171 120.3049296 12 TORSION 6 5 4 3 3.1120103 178.3050568 13 STRETCH 7 6 2.7170603 1.4378065 14 BEND 7 6 5 2.1753043 124.6357551 15 TORSION 7 6 5 4 -3.1334640 -179.5342625 16 STRETCH 8 7 2.5252942 1.3363282 17 BEND 8 7 6 2.1249681 121.7517060 18 TORSION 8 7 6 5 3.1319413 179.4470206 19 STRETCH 9 4 2.0305570 1.0745245 20 BEND 9 4 3 2.4577762 140.8202021 21 TORSION 9 4 3 2 -0.0219598 -1.2582030 22 STRETCH 10 5 2.0275803 1.0729494 23 BEND 10 5 4 2.0803979 119.1980202 24 TORSION 10 5 4 9 3.1356929 179.6619696 25 STRETCH 11 6 2.0367242 1.0777881 26 BEND 11 6 5 2.0749620 118.8865658 27 TORSION 11 6 5 10 3.1252978 179.0663741 28 STRETCH 12 7 2.0274590 1.0728852 29 BEND 12 7 6 2.0565833 117.8335444 30 TORSION 12 7 6 11 -3.1361897 -179.6904308 31 STRETCH 13 8 2.0251248 1.0716499 32 BEND 13 8 7 2.1171117 121.3015673 33 TORSION 13 8 7 12 -0.0075729 -0.4338953 34 STRETCH 14 8 2.0298108 1.0741297 35 BEND 14 8 7 2.1349676 122.3246354 36 TORSION 14 8 7 12 3.1304851 179.3635837 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958052 H 2 0.9972717 1 116.1646104 C 2 1.3031598 3 122.0678175 1 -178.6606576 0 C 4 1.4060189 3 99.9964515 2 179.3180302 0 C 5 1.3609507 4 120.3049296 3 178.3050568 0 C 6 1.4378065 5 124.6357551 4 -179.5342625 0 C 7 1.3363282 6 121.7517060 5 179.4470206 0 H 4 1.0745245 3 140.8202021 2 -1.2582030 0 H 5 1.0729494 4 119.1980202 9 179.6619696 0 H 6 1.0777881 5 118.8865658 10 179.0663741 0 H 7 1.0728852 6 117.8335444 11 -179.6904308 0 H 8 1.0716499 7 121.3015673 12 -0.4338953 0 H 8 1.0741297 7 122.3246354 12 179.3635837 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958052 * 1.6917407 * 2.0138817 * 2 N 0.9958052 * 0.0000000 0.9972717 * 1.3031598 * 3 H 1.6917407 * 0.9972717 * 0.0000000 2.0181068 * 4 C 2.0138817 * 1.3031598 * 2.0181068 * 0.0000000 5 C 3.3041996 2.4008199 * 2.6523104 * 1.4060189 * 6 C 4.4135922 3.6170374 3.9959545 2.4000438 * 7 C 5.7449645 4.8752415 5.0720401 3.7527762 8 C 6.8358160 6.0325810 6.3276688 4.8222712 9 H 2.3024663 * 2.0207639 * 2.9307451 * 1.0745245 * 10 H 3.6676060 2.6756218 * 2.5103547 * 2.1447555 * 11 H 4.5247629 3.9078377 4.5039340 2.6051357 * 12 H 5.9989147 5.0516983 5.0363075 4.1147475 13 H 7.8072994 6.9641145 7.1721268 5.7980883 14 H 6.9274998 6.2311586 6.6782677 4.9505225 C C C C 1 H 3.3041996 4.4135922 5.7449645 6.8358160 2 N 2.4008199 * 3.6170374 4.8752415 6.0325810 3 H 2.6523104 * 3.9959545 5.0720401 6.3276688 4 C 1.4060189 * 2.4000438 * 3.7527762 4.8222712 5 C 0.0000000 1.3609507 * 2.4786647 * 3.6857011 6 C 1.3609507 * 0.0000000 1.4378065 * 2.4238963 * 7 C 2.4786647 * 1.4378065 * 0.0000000 1.3363282 * 8 C 3.6857011 2.4238963 * 1.3363282 * 0.0000000 9 H 2.1458679 * 2.6274682 * 4.0651729 4.9108791 10 H 1.0729494 * 2.1178357 * 2.7347968 * 4.0616436 11 H 2.1049905 * 1.0777881 * 2.1472465 * 2.6271519 * 12 H 2.7176341 * 2.1584404 * 1.0728852 * 2.0948655 * 13 H 4.5761753 3.4048951 2.1029159 * 1.0716499 * 14 H 4.0447198 2.6858444 * 2.1153200 * 1.0741297 * H H H H 1 H 2.3024663 * 3.6676060 4.5247629 5.9989147 2 N 2.0207639 * 2.6756218 * 3.9078377 5.0516983 3 H 2.9307451 * 2.5103547 * 4.5039340 5.0363075 4 C 1.0745245 * 2.1447555 * 2.6051357 * 4.1147475 5 C 2.1458679 * 1.0729494 * 2.1049905 * 2.7176341 * 6 C 2.6274682 * 2.1178357 * 1.0777881 * 2.1584404 * 7 C 4.0651729 2.7347968 * 2.1472465 * 1.0728852 * 8 C 4.9108791 4.0616436 2.6271519 * 2.0948655 * 9 H 0.0000000 3.0876571 2.3696508 * 4.6557262 10 H 3.0876571 0.0000000 3.0619785 2.5341150 * 11 H 2.3696508 * 3.0619785 0.0000000 3.0845186 12 H 4.6557262 2.5341150 * 3.0845186 0.0000000 13 H 5.9552314 4.7822952 3.6967620 2.4362568 * 14 H 4.8023764 4.6450495 2.4341692 * 3.0627956 H H 1 H 7.8072994 6.9274998 2 N 6.9641145 6.2311586 3 H 7.1721268 6.6782677 4 C 5.7980883 4.9505225 5 C 4.5761753 4.0447198 6 C 3.4048951 2.6858444 * 7 C 2.1029159 * 2.1153200 * 8 C 1.0716499 * 1.0741297 * 9 H 5.9552314 4.8023764 10 H 4.7822952 4.6450495 11 H 3.6967620 2.4341692 * 12 H 2.4362568 * 3.0627956 13 H 0.0000000 1.8234215 * 14 H 1.8234215 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 276.2 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 331.9 SECONDS, CPU UTILIZATION IS 83.24% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 276.3 ( 4.6 MIN) TOTAL WALL CLOCK TIME= 332.3 SECONDS, CPU UTILIZATION IS 83.15% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109370889 -248.109370889 0.002621463 0.001138144 2328371 55988 2 1 0 -248.109419593 -0.000048705 0.001131992 0.000409848 2217070 77055 3 2 0 -248.109426532 -0.000006939 0.000218857 0.000111875 2192483 80089 4 3 0 -248.109426825 -0.000000293 0.000119131 0.000046413 2109220 86786 5 4 0 -248.109426907 -0.000000082 0.000062841 0.000007533 2085753 89163 6 5 0 -248.109426910 -0.000000003 0.000022979 0.000002601 2003869 96319 7 6 0 -248.109426910 0.000000000 0.000003324 0.000000773 1918244 101594 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.7 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094269104 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.73 TOTAL CPU TIME = 287.0 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 345.4 SECONDS, CPU UTILIZATION IS 83.09% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 287.2 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 345.6 SECONDS, CPU UTILIZATION IS 83.09% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 289.5 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 347.9 SECONDS, CPU UTILIZATION IS 83.20% NSERCH= 17 ENERGY= -248.1094269 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0001175 -0.0000051 0.0005129 2 N 7.0 -0.0002328 0.0003618 -0.0013277 3 H 1.0 -0.0001372 -0.0000484 0.0006899 4 C 6.0 0.0002588 -0.0002933 0.0002297 5 C 6.0 -0.0008933 0.0001144 -0.0009470 6 C 6.0 0.0004166 0.0000058 -0.0003094 7 C 6.0 -0.0000515 -0.0002300 -0.0005284 8 C 6.0 -0.0000494 -0.0002433 -0.0001437 9 H 1.0 0.0001177 0.0000051 0.0000136 10 H 1.0 0.0002316 0.0000142 0.0004986 11 H 1.0 0.0001145 0.0000802 0.0005486 12 H 1.0 0.0000809 0.0000027 0.0004885 13 H 1.0 -0.0000223 0.0001576 -0.0000949 14 H 1.0 0.0000488 0.0000784 0.0003694 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958052 -0.0000614 2 STRETCH 3 2 0.9972717 -0.0000667 3 BEND 3 2 1 116.1646104 0.0001703 4 STRETCH 4 2 1.3031598 0.0003548 5 BEND 4 2 3 122.0678175 0.0004728 6 TORSION 4 2 3 1 -178.6606576 0.0008694 7 STRETCH 5 4 1.4060189 -0.0001096 8 BEND 5 4 3 99.9964515 0.0002449 9 TORSION 5 4 3 2 179.3180302 0.0001952 10 STRETCH 6 5 1.3609507 0.0005602 11 BEND 6 5 4 120.3049296 0.0000633 12 TORSION 6 5 4 3 178.3050568 -0.0008508 13 STRETCH 7 6 1.4378065 -0.0001080 14 BEND 7 6 5 124.6357551 0.0004029 15 TORSION 7 6 5 4 -179.5342625 0.0001464 16 STRETCH 8 7 1.3363282 -0.0000089 17 BEND 8 7 6 121.7517060 0.0003597 18 TORSION 8 7 6 5 179.4470206 -0.0001637 19 STRETCH 9 4 1.0745245 0.0000027 20 BEND 9 4 3 140.8202021 0.0002379 21 TORSION 9 4 3 2 -1.2582030 -0.0000532 22 STRETCH 10 5 1.0729494 -0.0000386 23 BEND 10 5 4 119.1980202 0.0004754 24 TORSION 10 5 4 9 179.6619696 -0.0000440 25 STRETCH 11 6 1.0777881 -0.0000254 26 BEND 11 6 5 118.8865658 0.0002365 27 TORSION 11 6 5 10 179.0663741 -0.0009171 28 STRETCH 12 7 1.0728852 -0.0000408 29 BEND 12 7 6 117.8335444 0.0001758 30 TORSION 12 7 6 11 -179.6904308 0.0000716 31 STRETCH 13 8 1.0716499 0.0000593 32 BEND 13 8 7 121.3015673 -0.0003172 33 TORSION 13 8 7 12 -0.4338953 -0.0001374 34 STRETCH 14 8 1.0741297 -0.0000399 35 BEND 14 8 7 122.3246354 0.0001080 36 TORSION 14 8 7 12 179.3635837 -0.0006431 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0013277 RMS GRADIENT = 0.0003899 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000301521 PREDICTED ENERGY CHANGE WAS -0.0000240053 RATIO= 1.256 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.018140 RADIUS OF STEP TAKEN= 0.01814 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007402 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 18 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7502888513 -0.4609411056 0.0555824291 N 7.0 -2.9388916316 0.1136989310 -0.0015748507 H 1.0 -3.1000375622 1.0957594146 -0.0689212638 C 6.0 -1.7374009682 -0.3893149142 0.0268654792 C 6.0 -0.5512997927 0.3628615222 -0.0435379676 C 6.0 0.6585838325 -0.2565374388 0.0166905441 C 6.0 1.9260258738 0.4206212735 -0.0355494246 C 6.0 3.0819593921 -0.2463630638 0.0309865326 H 1.0 -1.6759605937 -1.4587146954 0.1118284126 H 1.0 -0.6134754307 1.4304703452 -0.1304754792 H 1.0 0.6894098760 -1.3294651383 0.1146365449 H 1.0 1.9189867441 1.4893338234 -0.1306419577 H 1.0 4.0236130025 0.2634245002 -0.0093985849 H 1.0 3.1220312775 -1.3149787814 0.1333860102 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8820035 0.9959134 2 STRETCH 3 2 1.8849449 0.9974700 3 BEND 3 2 1 2.0267694 116.1253354 4 STRETCH 4 2 2.4620248 1.3028475 5 BEND 4 2 3 2.1300854 122.0449012 6 TORSION 4 2 3 1 -3.1272563 -179.1785876 7 STRETCH 5 4 2.6574426 1.4062582 8 BEND 5 4 3 1.7452274 99.9941636 9 TORSION 5 4 3 2 3.1331390 179.5156426 10 STRETCH 6 5 2.5710699 1.3605517 11 BEND 6 5 4 2.0993894 120.2861507 12 TORSION 6 5 4 3 3.1180287 178.6498869 13 STRETCH 7 6 2.7173197 1.4379438 14 BEND 7 6 5 2.1746504 124.5982897 15 TORSION 7 6 5 4 -3.1323948 -179.4730005 16 STRETCH 8 7 2.5250851 1.3362176 17 BEND 8 7 6 2.1242519 121.7106693 18 TORSION 8 7 6 5 3.1394438 179.8768774 19 STRETCH 9 4 2.0305627 1.0745276 20 BEND 9 4 3 2.4572785 140.7916860 21 TORSION 9 4 3 2 -0.0161705 -0.9265019 22 STRETCH 10 5 2.0275734 1.0729457 23 BEND 10 5 4 2.0799032 119.1696740 24 TORSION 10 5 4 9 3.1393327 179.8705143 25 STRETCH 11 6 2.0368034 1.0778300 26 BEND 11 6 5 2.0744637 118.8580163 27 TORSION 11 6 5 10 3.1301476 179.3442475 28 STRETCH 12 7 2.0275964 1.0729579 29 BEND 12 7 6 2.0561209 117.8070479 30 TORSION 12 7 6 11 -3.1391871 -179.8621695 31 STRETCH 13 8 2.0249416 1.0715530 32 BEND 13 8 7 2.1186541 121.3899409 33 TORSION 13 8 7 12 -0.0010065 -0.0576663 34 STRETCH 14 8 2.0300539 1.0742583 35 BEND 14 8 7 2.1335913 122.2457749 36 TORSION 14 8 7 12 3.1337987 179.5534420 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9959134 H 2 0.9974700 1 116.1253354 C 2 1.3028475 3 122.0449012 1 -179.1785876 0 C 4 1.4062582 3 99.9941636 2 179.5156426 0 C 5 1.3605517 4 120.2861507 3 178.6498869 0 C 6 1.4379438 5 124.5982897 4 -179.4730005 0 C 7 1.3362176 6 121.7106693 5 179.8768774 0 H 4 1.0745276 3 140.7916860 2 -0.9265019 0 H 5 1.0729457 4 119.1696740 9 179.8705143 0 H 6 1.0778300 5 118.8580163 10 179.3442475 0 H 7 1.0729579 6 117.8070479 11 -179.8621695 0 H 8 1.0715530 7 121.3899409 12 -0.0576663 0 H 8 1.0742583 7 122.2457749 12 179.5534420 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9959134 * 1.6916396 * 2.0143666 * 2 N 0.9959134 * 0.0000000 0.9974700 * 1.3028475 * 3 H 1.6916396 * 0.9974700 * 0.0000000 2.0177709 * 4 C 2.0143666 * 1.3028475 * 2.0177709 * 0.0000000 5 C 3.3048459 2.4009243 * 2.6521402 * 1.4062582 * 6 C 4.4137798 3.6165230 3.9954062 2.3996826 * 7 C 5.7450854 4.8747080 5.0713153 3.7524110 8 C 6.8356613 6.0316956 6.3267970 4.8214818 9 H 2.3025103 * 2.0199851 * 2.9301883 * 1.0745276 * 10 H 3.6676496 2.6754556 * 2.5097433 * 2.1446639 * 11 H 4.5242398 3.9065073 4.5028124 2.6040348 * 12 H 5.9982445 5.0505457 5.0348103 4.1137940 13 H 7.8078472 6.9641187 7.1723582 5.7979881 14 H 6.9256204 6.2284927 6.6758316 4.9479574 C C C C 1 H 3.3048459 4.4137798 5.7450854 6.8356613 2 N 2.4009243 * 3.6165230 4.8747080 6.0316956 3 H 2.6521402 * 3.9954062 5.0713153 6.3267970 4 C 1.4062582 * 2.3996826 * 3.7524110 4.8214818 5 C 0.0000000 1.3605517 * 2.4780118 * 3.6847362 6 C 1.3605517 * 0.0000000 1.4379438 * 2.4234391 * 7 C 2.4780118 * 1.4379438 * 0.0000000 1.3362176 * 8 C 3.6847362 2.4234391 * 1.3362176 * 0.0000000 9 H 2.1464251 * 2.6276185 * 4.0654557 4.9106145 10 H 1.0729457 * 2.1179679 * 2.7345700 * 4.0612903 11 H 2.1043643 * 1.0778300 * 2.1481567 * 2.6276226 * 12 H 2.7164025 * 2.1583301 * 1.0729579 * 2.0955364 * 13 H 4.5761207 3.4050642 2.1036317 * 1.0715530 * 14 H 4.0422532 2.6837454 * 2.1145391 * 1.0742583 * H H H H 1 H 2.3025103 * 3.6676496 4.5242398 5.9982445 2 N 2.0199851 * 2.6754556 * 3.9065073 5.0505457 3 H 2.9301883 * 2.5097433 * 4.5028124 5.0348103 4 C 1.0745276 * 2.1446639 * 2.6040348 * 4.1137940 5 C 2.1464251 * 1.0729457 * 2.1043643 * 2.7164025 * 6 C 2.6276185 * 2.1179679 * 1.0778300 * 2.1583301 * 7 C 4.0654557 2.7345700 * 2.1481567 * 1.0729579 * 8 C 4.9106145 4.0612903 2.6276226 * 2.0955364 * 9 H 0.0000000 3.0878757 2.3689008 * 4.6554729 10 H 3.0878757 0.0000000 3.0618351 2.5331462 * 11 H 2.3689008 * 3.0618351 0.0000000 3.0850686 12 H 4.6554729 2.5331462 * 3.0850686 0.0000000 13 H 5.9553000 4.7832254 3.6972412 2.4386483 * 14 H 4.8001928 4.6433958 2.4327368 * 3.0628738 H H 1 H 7.8078472 6.9256204 2 N 6.9641187 6.2284927 3 H 7.1723582 6.6758316 4 C 5.7979881 4.9479574 5 C 4.5761207 4.0422532 6 C 3.4050642 2.6837454 * 7 C 2.1036317 * 2.1145391 * 8 C 1.0715530 * 1.0742583 * 9 H 5.9553000 4.8001928 10 H 4.7832254 4.6433958 11 H 3.6972412 2.4327368 * 12 H 2.4386483 * 3.0628738 13 H 0.0000000 1.8233469 * 14 H 1.8233469 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 289.5 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 348.2 SECONDS, CPU UTILIZATION IS 83.15% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 289.5 ( 4.8 MIN) TOTAL WALL CLOCK TIME= 348.3 SECONDS, CPU UTILIZATION IS 83.12% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109403956 -248.109403956 0.001946559 0.001318031 2327504 55967 2 1 0 -248.109438985 -0.000035029 0.000928221 0.000364405 2201881 79200 3 2 0 -248.109444237 -0.000005252 0.000132837 0.000067633 2181813 81811 4 3 0 -248.109444406 -0.000000170 0.000111975 0.000032617 2080021 89705 5 4 0 -248.109444447 -0.000000041 0.000033955 0.000006382 2064693 91202 6 5 0 -248.109444449 -0.000000002 0.000006489 0.000002721 1957557 98652 7 6 0 -248.109444449 0.000000000 0.000002303 0.000000586 1823585 105886 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094444490 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.52 TOTAL CPU TIME = 300.0 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 361.9 SECONDS, CPU UTILIZATION IS 82.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 300.2 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 362.1 SECONDS, CPU UTILIZATION IS 82.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 302.5 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 364.4 SECONDS, CPU UTILIZATION IS 83.01% NSERCH= 18 ENERGY= -248.1094444 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0000611 0.0000334 0.0002628 2 N 7.0 0.0001884 -0.0001700 -0.0007826 3 H 1.0 -0.0001565 0.0001090 0.0004785 4 C 6.0 0.0000825 -0.0000428 0.0002410 5 C 6.0 -0.0003011 0.0001016 -0.0010329 6 C 6.0 0.0001829 -0.0000123 -0.0002092 7 C 6.0 0.0000379 -0.0001187 0.0002064 8 C 6.0 -0.0000419 -0.0000118 -0.0006607 9 H 1.0 -0.0000179 0.0000114 0.0000656 10 H 1.0 0.0001653 0.0000072 0.0004255 11 H 1.0 -0.0000189 0.0000035 0.0003294 12 H 1.0 -0.0000045 0.0000431 0.0001967 13 H 1.0 -0.0000239 0.0000491 0.0000641 14 H 1.0 -0.0000314 -0.0000028 0.0004153 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9959134 0.0000456 2 STRETCH 3 2 0.9974700 0.0001384 3 BEND 3 2 1 116.1253354 -0.0000945 4 STRETCH 4 2 1.3028475 -0.0000119 5 BEND 4 2 3 122.0449012 0.0000719 6 TORSION 4 2 3 1 -179.1785876 0.0004449 7 STRETCH 5 4 1.4062582 0.0000150 8 BEND 5 4 3 99.9941636 0.0002340 9 TORSION 5 4 3 2 179.5156426 0.0000962 10 STRETCH 6 5 1.3605517 0.0001271 11 BEND 6 5 4 120.2861507 -0.0001368 12 TORSION 6 5 4 3 178.6498869 -0.0005177 13 STRETCH 7 6 1.4379438 -0.0000836 14 BEND 7 6 5 124.5982897 0.0000337 15 TORSION 7 6 5 4 -179.4730005 0.0004951 16 STRETCH 8 7 1.3362176 -0.0001103 17 BEND 8 7 6 121.7106693 0.0000239 18 TORSION 8 7 6 5 179.8768774 0.0002334 19 STRETCH 9 4 1.0745276 -0.0000072 20 BEND 9 4 3 140.7916860 -0.0000388 21 TORSION 9 4 3 2 -0.9265019 -0.0001478 22 STRETCH 10 5 1.0729457 -0.0000369 23 BEND 10 5 4 119.1696740 0.0003402 24 TORSION 10 5 4 9 179.8705143 -0.0000870 25 STRETCH 11 6 1.0778300 0.0000259 26 BEND 11 6 5 118.8580163 -0.0000391 27 TORSION 11 6 5 10 179.3442475 -0.0008295 28 STRETCH 12 7 1.0729579 0.0000255 29 BEND 12 7 6 117.8070479 -0.0000062 30 TORSION 12 7 6 11 -179.8621695 -0.0002487 31 STRETCH 13 8 1.0715530 0.0000000 32 BEND 13 8 7 121.3899409 -0.0000995 33 TORSION 13 8 7 12 -0.0576663 0.0001181 34 STRETCH 14 8 1.0742583 0.0000412 35 BEND 14 8 7 122.2457749 -0.0000650 36 TORSION 14 8 7 12 179.5534420 -0.0007095 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0010330 RMS GRADIENT = 0.0002832 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000175387 PREDICTED ENERGY CHANGE WAS -0.0000121816 RATIO= 1.440 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.019632 RADIUS OF STEP TAKEN= 0.01963 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009864 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 19 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7511701770 -0.4595347641 0.0460764885 N 7.0 -2.9388228128 0.1141918537 -0.0056675772 H 1.0 -3.0983268349 1.0956361151 -0.0830663377 C 6.0 -1.7378992577 -0.3895762331 0.0300849750 C 6.0 -0.5510255643 0.3619294476 -0.0400412736 C 6.0 0.6588580632 -0.2567194506 0.0194830649 C 6.0 1.9260110438 0.4212019942 -0.0335809021 C 6.0 3.0820468570 -0.2460842625 0.0265375349 H 1.0 -1.6778984905 -1.4585283630 0.1212800842 H 1.0 -0.6143015495 1.4291344188 -0.1315944714 H 1.0 0.6898913576 -1.3298027767 0.1148865161 H 1.0 1.9181818879 1.4900552043 -0.1264781599 H 1.0 4.0242152298 0.2625583672 -0.0145091109 H 1.0 3.1212686313 -1.3153361432 0.1225828661 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8819128 0.9958654 2 STRETCH 3 2 1.8846783 0.9973289 3 BEND 3 2 1 2.0269586 116.1361724 4 STRETCH 4 2 2.4619278 1.3027962 5 BEND 4 2 3 2.1294895 122.0107592 6 TORSION 4 2 3 1 -3.1379338 -179.7903623 7 STRETCH 5 4 2.6579704 1.4065375 8 BEND 5 4 3 1.7445668 99.9563125 9 TORSION 5 4 3 2 3.1371238 179.7439561 10 STRETCH 6 5 2.5703664 1.3601794 11 BEND 6 5 4 2.1006321 120.3573554 12 TORSION 6 5 4 3 3.1273205 179.1822648 13 STRETCH 7 6 2.7175744 1.4380786 14 BEND 7 6 5 2.1745721 124.5938037 15 TORSION 7 6 5 4 -3.1331539 -179.5164948 16 STRETCH 8 7 2.5249624 1.3361527 17 BEND 8 7 6 2.1238373 121.6869142 18 TORSION 8 7 6 5 -3.1386251 -179.8299712 19 STRETCH 9 4 2.0305326 1.0745117 20 BEND 9 4 3 2.4572799 140.7917667 21 TORSION 9 4 3 2 -0.0095267 -0.5458393 22 STRETCH 10 5 2.0276613 1.0729922 23 BEND 10 5 4 2.0781951 119.0718100 24 TORSION 10 5 4 9 3.1410363 179.9681244 25 STRETCH 11 6 2.0366764 1.0777628 26 BEND 11 6 5 2.0741208 118.8383703 27 TORSION 11 6 5 10 3.1378724 179.7868427 28 STRETCH 12 7 2.0275081 1.0729112 29 BEND 12 7 6 2.0560016 117.8002130 30 TORSION 12 7 6 11 -3.1394928 -179.8796844 31 STRETCH 13 8 2.0248160 1.0714865 32 BEND 13 8 7 2.1199666 121.4651405 33 TORSION 13 8 7 12 0.0015445 0.0884944 34 STRETCH 14 8 2.0300817 1.0742731 35 BEND 14 8 7 2.1325669 122.1870835 36 TORSION 14 8 7 12 3.1382445 179.8081632 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958654 H 2 0.9973289 1 116.1361724 C 2 1.3027962 3 122.0107592 1 -179.7903623 0 C 4 1.4065375 3 99.9563125 2 179.7439561 0 C 5 1.3601794 4 120.3573554 3 179.1822648 0 C 6 1.4380786 5 124.5938037 4 -179.5164948 0 C 7 1.3361527 6 121.6869142 5 -179.8299712 0 H 4 1.0745117 3 140.7917667 2 -0.5458393 0 H 5 1.0729922 4 119.0718100 9 179.9681244 0 H 6 1.0777628 5 118.8383703 10 179.7868427 0 H 7 1.0729112 6 117.8002130 11 -179.8796844 0 H 8 1.0714865 7 121.4651405 12 0.0884944 0 H 8 1.0742731 7 122.1870835 12 179.8081632 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958654 * 1.6915788 * 2.0145495 * 2 N 0.9958654 * 0.0000000 0.9973289 * 1.3027962 * 3 H 1.6915788 * 0.9973289 * 0.0000000 2.0172809 * 4 C 2.0145495 * 1.3027962 * 2.0172809 * 0.0000000 5 C 3.3050182 2.4008605 * 2.6512111 * 1.4065375 * 6 C 4.4147696 3.6168378 3.9944737 2.4004602 * 7 C 5.7456444 4.8745916 5.0696431 3.7530858 8 C 6.8365779 6.0317251 6.3252862 4.8220829 9 H 2.3026288 * 2.0197759 * 2.9296980 * 1.0745117 * 10 H 3.6658673 2.6736362 * 2.5067823 * 2.1439031 * 11 H 4.5260500 3.9073291 4.5025033 2.6048771 * 12 H 5.9976853 5.0495633 5.0321775 4.1139343 13 H 7.8090785 6.9646242 7.1714241 5.7990716 14 H 6.9259414 6.2277369 6.6737131 4.9474337 C C C C 1 H 3.3050182 4.4147696 5.7456444 6.8365779 2 N 2.4008605 * 3.6168378 4.8745916 6.0317251 3 H 2.6512111 * 3.9944737 5.0696431 6.3252862 4 C 1.4065375 * 2.4004602 * 3.7530858 4.8220829 5 C 0.0000000 1.3601794 * 2.4777541 * 3.6841999 6 C 1.3601794 * 0.0000000 1.4380786 * 2.4232224 * 7 C 2.4777541 * 1.4380786 * 0.0000000 1.3361527 * 8 C 3.6841999 2.4232224 * 1.3361527 * 0.0000000 9 H 2.1470756 * 2.6296651 * 4.0676200 4.9128481 10 H 1.0729922 * 2.1179856 * 2.7347253 * 4.0613243 11 H 2.1037669 * 1.0777628 * 2.1485000 * 2.6276718 * 12 H 2.7160862 * 2.1583380 * 1.0729112 * 2.0957518 * 13 H 4.5763910 3.4053537 2.1042795 * 1.0714865 * 14 H 4.0404716 2.6823059 * 2.1139046 * 1.0742731 * H H H H 1 H 2.3026288 * 3.6658673 4.5260500 5.9976853 2 N 2.0197759 * 2.6736362 * 3.9073291 5.0495633 3 H 2.9296980 * 2.5067823 * 4.5025033 5.0321775 4 C 1.0745117 * 2.1439031 * 2.6048771 * 4.1139343 5 C 2.1470756 * 1.0729922 * 2.1037669 * 2.7160862 * 6 C 2.6296651 * 2.1179856 * 1.0777628 * 2.1583380 * 7 C 4.0676200 2.7347253 * 2.1485000 * 1.0729112 * 8 C 4.9128481 4.0613243 2.6276718 * 2.0957518 * 9 H 0.0000000 3.0876820 2.3712950 * 4.6569650 10 H 3.0876820 0.0000000 3.0616019 2.5332212 * 11 H 2.3712950 * 3.0616019 0.0000000 3.0852153 12 H 4.6569650 2.5332212 * 3.0852153 0.0000000 13 H 5.9577411 4.7843962 3.6973062 2.4402176 * 14 H 4.8013030 4.6423280 2.4314325 * 3.0626246 H H 1 H 7.8090785 6.9259414 2 N 6.9646242 6.2277369 3 H 7.1714241 6.6737131 4 C 5.7990716 4.9474337 5 C 4.5763910 4.0404716 6 C 3.4053537 2.6823059 * 7 C 2.1042795 * 2.1139046 * 8 C 1.0714865 * 1.0742731 * 9 H 5.9577411 4.8013030 10 H 4.7843962 4.6423280 11 H 3.6973062 2.4314325 * 12 H 2.4402176 * 3.0626246 13 H 0.0000000 1.8231450 * 14 H 1.8231450 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 302.5 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 364.8 SECONDS, CPU UTILIZATION IS 82.93% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 302.6 ( 5.0 MIN) TOTAL WALL CLOCK TIME= 365.1 SECONDS, CPU UTILIZATION IS 82.87% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109402519 -248.109402519 0.002225461 0.001660057 2326316 55952 2 1 0 -248.109449813 -0.000047294 0.001095321 0.000479273 2206497 78797 3 2 0 -248.109456984 -0.000007171 0.000138468 0.000083413 2187164 81229 4 3 0 -248.109457213 -0.000000229 0.000142904 0.000042292 2087411 88934 5 4 0 -248.109457266 -0.000000053 0.000047953 0.000010449 2071202 90891 6 5 0 -248.109457268 -0.000000003 0.000008348 0.000004244 1958576 98505 7 6 0 -248.109457269 0.000000000 0.000002816 0.000000496 1821923 106000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.5 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094572689 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.56 TOTAL CPU TIME = 313.1 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 378.7 SECONDS, CPU UTILIZATION IS 82.69% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 313.3 ( 5.2 MIN) TOTAL WALL CLOCK TIME= 378.9 SECONDS, CPU UTILIZATION IS 82.70% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 315.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 381.1 SECONDS, CPU UTILIZATION IS 82.80% NSERCH= 19 ENERGY= -248.1094573 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0000478 0.0000621 -0.0000368 2 N 7.0 0.0000729 -0.0001358 -0.0001601 3 H 1.0 -0.0000668 -0.0000452 0.0002457 4 C 6.0 -0.0000869 0.0000441 0.0001460 5 C 6.0 0.0003053 -0.0001286 -0.0007205 6 C 6.0 -0.0000034 0.0001017 -0.0001085 7 C 6.0 0.0000954 -0.0000787 0.0004457 8 C 6.0 -0.0000055 0.0002044 -0.0005770 9 H 1.0 -0.0000897 0.0000367 0.0001145 10 H 1.0 0.0000328 -0.0000110 0.0001899 11 H 1.0 -0.0000852 0.0000322 0.0000891 12 H 1.0 -0.0000276 -0.0000046 0.0000327 13 H 1.0 -0.0000054 -0.0000618 0.0000872 14 H 1.0 -0.0000881 -0.0000154 0.0002520 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958654 0.0000013 2 STRETCH 3 2 0.9973289 -0.0000081 3 BEND 3 2 1 116.1361724 -0.0001512 4 STRETCH 4 2 1.3027962 -0.0000432 5 BEND 4 2 3 122.0107592 -0.0001350 6 TORSION 4 2 3 1 -179.7903623 -0.0000541 7 STRETCH 5 4 1.4065375 0.0002201 8 BEND 5 4 3 99.9563125 0.0001335 9 TORSION 5 4 3 2 179.7439561 -0.0000686 10 STRETCH 6 5 1.3601794 -0.0001778 11 BEND 6 5 4 120.3573554 0.0000933 12 TORSION 6 5 4 3 179.1822648 -0.0002211 13 STRETCH 7 6 1.4380786 -0.0000156 14 BEND 7 6 5 124.5938037 -0.0000474 15 TORSION 7 6 5 4 -179.5164948 0.0005589 16 STRETCH 8 7 1.3361527 -0.0001599 17 BEND 8 7 6 121.6869142 -0.0001036 18 TORSION 8 7 6 5 -179.8299712 0.0003254 19 STRETCH 9 4 1.0745117 -0.0000318 20 BEND 9 4 3 140.7917667 -0.0001818 21 TORSION 9 4 3 2 -0.5458393 -0.0001996 22 STRETCH 10 5 1.0729922 -0.0000291 23 BEND 10 5 4 119.0718100 0.0000660 24 TORSION 10 5 4 9 179.9681244 -0.0000693 25 STRETCH 11 6 1.0777628 -0.0000266 26 BEND 11 6 5 118.8383703 -0.0001718 27 TORSION 11 6 5 10 179.7868427 -0.0003971 28 STRETCH 12 7 1.0729112 -0.0000072 29 BEND 12 7 6 117.8002130 -0.0000568 30 TORSION 12 7 6 11 -179.8796844 -0.0002379 31 STRETCH 13 8 1.0714865 -0.0000374 32 BEND 13 8 7 121.4651405 0.0001179 33 TORSION 13 8 7 12 0.0884944 0.0001409 34 STRETCH 14 8 1.0742731 0.0000346 35 BEND 14 8 7 122.1870835 -0.0001815 36 TORSION 14 8 7 12 179.8081632 -0.0004289 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0007207 RMS GRADIENT = 0.0001924 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000128198 PREDICTED ENERGY CHANGE WAS -0.0000099200 RATIO= 1.292 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010103 RADIUS OF STEP TAKEN= 0.01010 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002296 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 20 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7513317640 -0.4589962114 0.0418345427 N 7.0 -2.9386543416 0.1144711700 -0.0079350858 H 1.0 -3.0972489707 1.0957455998 -0.0901693967 C 6.0 -1.7380119325 -0.3897227083 0.0315325155 C 6.0 -0.5511227831 0.3616307292 -0.0373912564 C 6.0 0.6588803713 -0.2568269313 0.0208368256 C 6.0 1.9258815648 0.4212540840 -0.0334845722 C 6.0 3.0821658364 -0.2459465574 0.0247542416 H 1.0 -1.6786097140 -1.4585145371 0.1252851123 H 1.0 -0.6151447253 1.4285827152 -0.1318207895 H 1.0 0.6902185712 -1.3299647738 0.1154175981 H 1.0 1.9178885045 1.4902294418 -0.1244762420 H 1.0 4.0241546708 0.2630528008 -0.0168953681 H 1.0 3.1219512514 -1.3155131520 0.1166864355 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8819493 0.9958848 2 STRETCH 3 2 1.8848198 0.9974038 3 BEND 3 2 1 2.0273860 116.1606607 4 STRETCH 4 2 2.4619521 1.3028090 5 BEND 4 2 3 2.1291405 121.9907662 6 TORSION 4 2 3 1 3.1409879 179.9653492 7 STRETCH 5 4 2.6577290 1.4064097 8 BEND 5 4 3 1.7439446 99.9206634 9 TORSION 5 4 3 2 3.1396498 179.8886813 10 STRETCH 6 5 2.5702969 1.3601426 11 BEND 6 5 4 2.1010401 120.3807289 12 TORSION 6 5 4 3 3.1330245 179.5090807 13 STRETCH 7 6 2.7175526 1.4380670 14 BEND 7 6 5 2.1745928 124.5949870 15 TORSION 7 6 5 4 -3.1350764 -179.6266481 16 STRETCH 8 7 2.5251306 1.3362417 17 BEND 8 7 6 2.1238730 121.6889572 18 TORSION 8 7 6 5 -3.1380606 -179.7976278 19 STRETCH 9 4 2.0305843 1.0745390 20 BEND 9 4 3 2.4574956 140.8041279 21 TORSION 9 4 3 2 -0.0057256 -0.3280543 22 STRETCH 10 5 2.0277405 1.0730341 23 BEND 10 5 4 2.0773517 119.0234821 24 TORSION 10 5 4 9 3.1406903 179.9482996 25 STRETCH 11 6 2.0366586 1.0777534 26 BEND 11 6 5 2.0741636 118.8408179 27 TORSION 11 6 5 10 -3.1412784 -179.9819956 28 STRETCH 12 7 2.0274318 1.0728708 29 BEND 12 7 6 2.0560698 117.8041209 30 TORSION 12 7 6 11 -3.1383134 -179.8121148 31 STRETCH 13 8 2.0248817 1.0715213 32 BEND 13 8 7 2.1198029 121.4557588 33 TORSION 13 8 7 12 0.0005324 0.0305060 34 STRETCH 14 8 2.0300329 1.0742472 35 BEND 14 8 7 2.1328364 122.2025218 36 TORSION 14 8 7 12 3.1406606 179.9465994 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958848 H 2 0.9974038 1 116.1606607 C 2 1.3028090 3 121.9907662 1 179.9653492 0 C 4 1.4064097 3 99.9206634 2 179.8886813 0 C 5 1.3601426 4 120.3807289 3 179.5090807 0 C 6 1.4380670 5 124.5949870 4 -179.6266481 0 C 7 1.3362417 6 121.6889572 5 -179.7976278 0 H 4 1.0745390 3 140.8041279 2 -0.3280543 0 H 5 1.0730341 4 119.0234821 9 179.9482996 0 H 6 1.0777534 5 118.8408179 10 -179.9819956 0 H 7 1.0728708 6 117.8041209 11 -179.8121148 0 H 8 1.0715213 7 121.4557588 12 0.0305060 0 H 8 1.0742472 7 122.2025218 12 179.9465994 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958848 * 1.6918840 * 2.0145376 * 2 N 0.9958848 * 0.0000000 0.9974038 * 1.3028090 * 3 H 1.6918840 * 0.9974038 * 0.0000000 2.0171645 * 4 C 2.0145376 * 1.3028090 * 2.0171645 * 0.0000000 5 C 3.3047001 2.4004713 * 2.6503714 * 1.4064097 * 6 C 4.4148935 3.6167591 3.9937805 2.4005975 * 7 C 5.7455430 4.8742669 5.0685296 3.7531355 8 C 6.8368393 6.0316868 6.3244377 4.8223263 9 H 2.3026458 * 2.0198376 * 2.9297104 * 1.0745390 * 10 H 3.6645299 2.6722526 * 2.5046670 * 2.1433035 * 11 H 4.5267395 3.9077269 4.5023602 2.6052630 * 12 H 5.9972659 5.0489901 5.0307453 4.1138992 13 H 7.8091609 6.9643999 7.1702954 5.7992262 14 H 6.9268495 6.2282683 6.6734856 4.9480886 C C C C 1 H 3.3047001 4.4148935 5.7455430 6.8368393 2 N 2.4004713 * 3.6167591 4.8742669 6.0316868 3 H 2.6503714 * 3.9937805 5.0685296 6.3244377 4 C 1.4064097 * 2.4005975 * 3.7531355 4.8223263 5 C 0.0000000 1.3601426 * 2.4777249 * 3.6842636 6 C 1.3601426 * 0.0000000 1.4380670 * 2.4233131 * 7 C 2.4777249 * 1.4380670 * 0.0000000 1.3362417 * 8 C 3.6842636 2.4233131 * 1.3362417 * 0.0000000 9 H 2.1472352 * 2.6303655 * 4.0683037 4.9137981 10 H 1.0730341 * 2.1182658 * 2.7351774 * 4.0618554 11 H 2.1037524 * 1.0777534 * 2.1484418 * 2.6276847 * 12 H 2.7161251 * 2.1583381 * 1.0728708 * 2.0957382 * 13 H 4.5763852 3.4054030 2.1042939 * 1.0715213 * 14 H 4.0407950 2.6826707 * 2.1141179 * 1.0742472 * H H H H 1 H 2.3026458 * 3.6645299 4.5267395 5.9972659 2 N 2.0198376 * 2.6722526 * 3.9077269 5.0489901 3 H 2.9297104 * 2.5046670 * 4.5023602 5.0307453 4 C 1.0745390 * 2.1433035 * 2.6052630 * 4.1138992 5 C 2.1472352 * 1.0730341 * 2.1037524 * 2.7161251 * 6 C 2.6303655 * 2.1182658 * 1.0777534 * 2.1583381 * 7 C 4.0683037 2.7351774 * 2.1484418 * 1.0728708 * 8 C 4.9137981 4.0618554 2.6276847 * 2.0957382 * 9 H 0.0000000 3.0874572 2.3723343 * 4.6574962 10 H 3.0874572 0.0000000 3.0618106 2.5337939 * 11 H 2.3723343 * 3.0618106 0.0000000 3.0851609 12 H 4.6574962 2.5337939 * 3.0851609 0.0000000 13 H 5.9586518 4.7848476 3.6973425 2.4400601 * 14 H 4.8026981 4.6430275 2.4317760 * 3.0626978 H H 1 H 7.8091609 6.9268495 2 N 6.9643999 6.2282683 3 H 7.1702954 6.6734856 4 C 5.7992262 4.9480886 5 C 4.5763852 4.0407950 6 C 3.4054030 2.6826707 * 7 C 2.1042939 * 2.1141179 * 8 C 1.0715213 * 1.0742472 * 9 H 5.9586518 4.8026981 10 H 4.7848476 4.6430275 11 H 3.6973425 2.4317760 * 12 H 2.4400601 * 3.0626978 13 H 0.0000000 1.8230978 * 14 H 1.8230978 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 315.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 381.4 SECONDS, CPU UTILIZATION IS 82.76% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 315.6 ( 5.3 MIN) TOTAL WALL CLOCK TIME= 381.8 SECONDS, CPU UTILIZATION IS 82.68% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109448789 -248.109448789 0.001067745 0.000782111 2326373 55960 2 1 0 -248.109459669 -0.000010880 0.000529827 0.000246811 2176803 81682 3 2 0 -248.109461307 -0.000001639 0.000065618 0.000039366 2150743 84586 4 3 0 -248.109461362 -0.000000054 0.000068921 0.000020727 2049556 91864 5 4 0 -248.109461374 -0.000000013 0.000026750 0.000004985 2029610 93581 6 5 0 -248.109461375 -0.000000001 0.000005329 0.000001230 1911643 100879 7 6 0 -248.109461375 0.000000000 0.000002031 0.000000255 1757703 109894 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 10.3 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.2 TIME TO SOLVE SCF EQUATIONS= 0.1 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094613748 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 10.36 TOTAL CPU TIME = 326.0 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 394.7 SECONDS, CPU UTILIZATION IS 82.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 326.2 ( 5.4 MIN) TOTAL WALL CLOCK TIME= 394.9 SECONDS, CPU UTILIZATION IS 82.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 328.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 397.1 SECONDS, CPU UTILIZATION IS 82.71% NSERCH= 20 ENERGY= -248.1094614 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 -0.0000450 0.0000061 -0.0001178 2 N 7.0 0.0000609 -0.0001329 0.0001115 3 H 1.0 -0.0000200 0.0000315 0.0001074 4 C 6.0 -0.0000042 0.0001183 -0.0000197 5 C 6.0 0.0003133 -0.0001967 -0.0003337 6 C 6.0 -0.0000357 0.0001033 -0.0000697 7 C 6.0 0.0000006 -0.0000035 0.0002600 8 C 6.0 0.0000394 0.0001344 -0.0002191 9 H 1.0 -0.0001043 0.0000166 0.0001217 10 H 1.0 -0.0000666 -0.0000087 0.0000170 11 H 1.0 -0.0000711 0.0000330 0.0000120 12 H 1.0 -0.0000208 -0.0000339 0.0000266 13 H 1.0 0.0000142 -0.0000542 0.0000250 14 H 1.0 -0.0000606 -0.0000132 0.0000789 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958848 0.0000273 2 STRETCH 3 2 0.9974038 0.0000536 3 BEND 3 2 1 116.1606607 -0.0000732 4 STRETCH 4 2 1.3028090 -0.0000578 5 BEND 4 2 3 121.9907662 -0.0001235 6 TORSION 4 2 3 1 179.9653492 -0.0001975 7 STRETCH 5 4 1.4064097 0.0000838 8 BEND 5 4 3 99.9206634 -0.0000146 9 TORSION 5 4 3 2 179.8886813 -0.0000380 10 STRETCH 6 5 1.3601426 -0.0001897 11 BEND 6 5 4 120.3807289 0.0000858 12 TORSION 6 5 4 3 179.5090807 -0.0001143 13 STRETCH 7 6 1.4380670 -0.0000165 14 BEND 7 6 5 124.5949870 -0.0000325 15 TORSION 7 6 5 4 -179.6266481 0.0003979 16 STRETCH 8 7 1.3362417 -0.0000445 17 BEND 8 7 6 121.6889572 -0.0000799 18 TORSION 8 7 6 5 -179.7976278 0.0001937 19 STRETCH 9 4 1.0745390 -0.0000116 20 BEND 9 4 3 140.8041279 -0.0002128 21 TORSION 9 4 3 2 -0.3280543 -0.0001979 22 STRETCH 10 5 1.0730341 -0.0000062 23 BEND 10 5 4 119.0234821 -0.0001357 24 TORSION 10 5 4 9 179.9482996 -0.0000570 25 STRETCH 11 6 1.0777534 -0.0000339 26 BEND 11 6 5 118.8408179 -0.0001428 27 TORSION 11 6 5 10 -179.9819956 -0.0000840 28 STRETCH 12 7 1.0728708 -0.0000359 29 BEND 12 7 6 117.8041209 -0.0000428 30 TORSION 12 7 6 11 -179.8121148 -0.0000584 31 STRETCH 13 8 1.0715213 -0.0000143 32 BEND 13 8 7 121.4557588 0.0001137 33 TORSION 13 8 7 12 0.0305060 0.0000350 34 STRETCH 14 8 1.0742472 0.0000176 35 BEND 14 8 7 122.2025218 -0.0001242 36 TORSION 14 8 7 12 179.9465994 -0.0001332 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0003338 RMS GRADIENT = 0.0001124 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000041060 PREDICTED ENERGY CHANGE WAS -0.0000031042 RATIO= 1.323 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005531 RADIUS OF STEP TAKEN= 0.00553 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000417 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 21 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7512474374 -0.4589986452 0.0402843793 N 7.0 -2.9386183163 0.1144796893 -0.0093218403 H 1.0 -3.0969878899 1.0955352725 -0.0936311938 C 6.0 -1.7380116418 -0.3897287131 0.0321354284 C 6.0 -0.5512627277 0.3617526006 -0.0354596067 C 6.0 0.6588559428 -0.2568193011 0.0216481550 C 6.0 1.9258302907 0.4211265882 -0.0338983151 C 6.0 3.0822213117 -0.2459750432 0.0239608252 H 1.0 -1.6783356389 -1.4584593665 0.1264479314 H 1.0 -0.6152514418 1.4286202674 -0.1309707507 H 1.0 0.6904386614 -1.3299826980 0.1159878219 H 1.0 1.9179864343 1.4901655817 -0.1242271896 H 1.0 4.0238749288 0.2636255103 -0.0184309889 H 1.0 3.1228033391 -1.3156156174 0.1142044073 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8818713 0.9958435 2 STRETCH 3 2 1.8846728 0.9973259 3 BEND 3 2 1 2.0276301 116.1746470 4 STRETCH 4 2 2.4620172 1.3028435 5 BEND 4 2 3 2.1290617 121.9862516 6 TORSION 4 2 3 1 3.1402639 179.9238686 7 STRETCH 5 4 2.6575126 1.4062952 8 BEND 5 4 3 1.7437330 99.9085420 9 TORSION 5 4 3 2 3.1409989 179.9659815 10 STRETCH 6 5 2.5704995 1.3602499 11 BEND 6 5 4 2.1010147 120.3792735 12 TORSION 6 5 4 3 3.1364214 179.7037066 13 STRETCH 7 6 2.7174759 1.4380264 14 BEND 7 6 5 2.1746267 124.5969325 15 TORSION 7 6 5 4 -3.1371317 -179.7444090 16 STRETCH 8 7 2.5251806 1.3362681 17 BEND 8 7 6 2.1240074 121.6966569 18 TORSION 8 7 6 5 -3.1386790 -179.8330591 19 STRETCH 9 4 2.0305906 1.0745424 20 BEND 9 4 3 2.4579028 140.8274585 21 TORSION 9 4 3 2 -0.0033463 -0.1917310 22 STRETCH 10 5 2.0277592 1.0730441 23 BEND 10 5 4 2.0774441 119.0287788 24 TORSION 10 5 4 9 3.1401406 179.9168059 25 STRETCH 11 6 2.0366803 1.0777649 26 BEND 11 6 5 2.0743621 118.8521929 27 TORSION 11 6 5 10 -3.1398129 -179.8980284 28 STRETCH 12 7 2.0274437 1.0728771 29 BEND 12 7 6 2.0562007 117.8116228 30 TORSION 12 7 6 11 -3.1378409 -179.7850420 31 STRETCH 13 8 2.0249199 1.0715416 32 BEND 13 8 7 2.1192350 121.4232212 33 TORSION 13 8 7 12 -0.0006080 -0.0348380 34 STRETCH 14 8 2.0299578 1.0742075 35 BEND 14 8 7 2.1334535 122.2378810 36 TORSION 14 8 7 12 -3.1413969 -179.9887814 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958435 H 2 0.9973259 1 116.1746470 C 2 1.3028435 3 121.9862516 1 179.9238686 0 C 4 1.4062952 3 99.9085420 2 179.9659815 0 C 5 1.3602499 4 120.3792735 3 179.7037066 0 C 6 1.4380264 5 124.5969325 4 -179.7444090 0 C 7 1.3362681 6 121.6966569 5 -179.8330591 0 H 4 1.0745424 3 140.8274585 2 -0.1917310 0 H 5 1.0730441 4 119.0287788 9 179.9168059 0 H 6 1.0777649 5 118.8521929 10 -179.8980284 0 H 7 1.0728771 6 117.8116228 11 -179.7850420 0 H 8 1.0715416 7 121.4232212 12 -0.0348380 0 H 8 1.0742075 7 122.2378810 12 -179.9887814 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958435 * 1.6919115 * 2.0144436 * 2 N 0.9958435 * 0.0000000 0.9973259 * 1.3028435 * 3 H 1.6919115 * 0.9973259 * 0.0000000 2.0170877 * 4 C 2.0144436 * 1.3028435 * 2.0170877 * 0.0000000 5 C 3.3044322 2.4002695 * 2.6500071 * 1.4062952 * 6 C 4.4147747 3.6167172 3.9935592 2.4005727 * 7 C 5.7453751 4.8741662 5.0682440 3.7530767 8 C 6.8368078 6.0317116 6.3242473 4.8223830 9 H 2.3028915 * 2.0201196 * 2.9298289 * 1.0745424 * 10 H 3.6642741 2.6720400 * 2.5042675 * 2.1432655 * 11 H 4.5269106 3.9079699 4.5024080 2.6054711 * 12 H 5.9972092 5.0489924 5.0305702 4.1139730 13 H 7.8088515 6.9640965 7.1696873 5.7990314 14 H 6.9276137 6.2290660 6.6740278 4.9488912 C C C C 1 H 3.3044322 4.4147747 5.7453751 6.8368078 2 N 2.4002695 * 3.6167172 4.8741662 6.0317116 3 H 2.6500071 * 3.9935592 5.0682440 6.3242473 4 C 1.4062952 * 2.4005727 * 3.7530767 4.8223830 5 C 0.0000000 1.3602499 * 2.4778050 * 3.6844362 6 C 1.3602499 * 0.0000000 1.4380264 * 2.4233907 * 7 C 2.4778050 * 1.4380264 * 0.0000000 1.3362681 * 8 C 3.6844362 2.4233907 * 1.3362681 * 0.0000000 9 H 2.1470163 * 2.6300925 * 4.0679929 4.9136060 10 H 1.0730441 * 2.1183363 * 2.7352446 * 4.0619673 11 H 2.1039788 * 1.0777649 * 2.1482649 * 2.6275779 * 12 H 2.7163186 * 2.1583895 * 1.0728771 * 2.0956113 * 13 H 4.5762215 3.4052639 2.1040050 * 1.0715416 * 14 H 4.0416240 2.6834033 * 2.1144627 * 1.0742075 * H H H H 1 H 2.3028915 * 3.6642741 4.5269106 5.9972092 2 N 2.0201196 * 2.6720400 * 3.9079699 5.0489924 3 H 2.9298289 * 2.5042675 * 4.5024080 5.0305702 4 C 1.0745424 * 2.1432655 * 2.6054711 * 4.1139730 5 C 2.1470163 * 1.0730441 * 2.1039788 * 2.7163186 * 6 C 2.6300925 * 2.1183363 * 1.0777649 * 2.1583895 * 7 C 4.0679929 2.7352446 * 2.1482649 * 1.0728771 * 8 C 4.9136060 4.0619673 2.6275779 * 2.0956113 * 9 H 0.0000000 3.0873356 2.3722789 * 4.6573340 10 H 3.0873356 0.0000000 3.0619774 2.5339944 * 11 H 2.3722789 * 3.0619774 0.0000000 3.0850953 12 H 4.6573340 2.5339944 * 3.0850953 0.0000000 13 H 5.9583363 4.7844928 3.6972223 2.4393359 * 14 H 4.8032791 4.6437049 2.4324078 * 3.0628159 H H 1 H 7.8088515 6.9276137 2 N 6.9640965 6.2290660 3 H 7.1696873 6.6740278 4 C 5.7990314 4.9488912 5 C 4.5762215 4.0416240 6 C 3.4052639 2.6834033 * 7 C 2.1040050 * 2.1144627 * 8 C 1.0715416 * 1.0742075 * 9 H 5.9583363 4.8032791 10 H 4.7844928 4.6437049 11 H 3.6972223 2.4324078 * 12 H 2.4393359 * 3.0628159 13 H 0.0000000 1.8230537 * 14 H 1.8230537 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 328.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 397.4 SECONDS, CPU UTILIZATION IS 82.67% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 328.5 ( 5.5 MIN) TOTAL WALL CLOCK TIME= 397.8 SECONDS, CPU UTILIZATION IS 82.59% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109459880 -248.109459880 0.000563797 0.000334524 2325687 55961 2 1 0 -248.109462599 -0.000002719 0.000266875 0.000120215 2141966 84357 3 2 0 -248.109462971 -0.000000372 0.000032547 0.000018070 2107284 87914 4 3 0 -248.109462983 -0.000000012 0.000026137 0.000008072 1993668 95670 5 4 0 -248.109462986 -0.000000003 0.000015530 0.000002331 1977780 96973 6 5 0 -248.109462986 0.000000000 0.000004694 0.000000431 1856733 105250 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 8.8 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.2 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094629865 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 8.88 TOTAL CPU TIME = 337.4 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 410.1 SECONDS, CPU UTILIZATION IS 82.28% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 337.6 ( 5.6 MIN) TOTAL WALL CLOCK TIME= 410.2 SECONDS, CPU UTILIZATION IS 82.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.26 TOTAL CPU TIME = 339.8 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 412.5 SECONDS, CPU UTILIZATION IS 82.38% NSERCH= 21 ENERGY= -248.1094630 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000051 0.0000040 -0.0000958 2 N 7.0 -0.0000106 0.0000132 0.0001478 3 H 1.0 0.0000084 -0.0000395 0.0000498 4 C 6.0 0.0000289 0.0000811 -0.0000993 5 C 6.0 0.0001301 -0.0001533 -0.0000777 6 C 6.0 0.0000240 0.0000724 -0.0000485 7 C 6.0 -0.0000221 0.0000009 0.0000760 8 C 6.0 0.0000009 0.0000438 0.0000377 9 H 1.0 -0.0000498 0.0000091 0.0000909 10 H 1.0 -0.0000680 -0.0000074 -0.0000664 11 H 1.0 -0.0000344 0.0000248 -0.0000031 12 H 1.0 -0.0000022 -0.0000273 0.0000405 13 H 1.0 0.0000031 -0.0000237 -0.0000269 14 H 1.0 -0.0000133 0.0000022 -0.0000250 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958435 -0.0000112 2 STRETCH 3 2 0.9973259 -0.0000369 3 BEND 3 2 1 116.1746470 -0.0000131 4 STRETCH 4 2 1.3028435 -0.0000203 5 BEND 4 2 3 121.9862516 -0.0000370 6 TORSION 4 2 3 1 179.9238686 -0.0001606 7 STRETCH 5 4 1.4062952 -0.0000165 8 BEND 5 4 3 99.9085420 -0.0000488 9 TORSION 5 4 3 2 179.9659815 0.0000355 10 STRETCH 6 5 1.3602499 -0.0000793 11 BEND 6 5 4 120.3792735 0.0000688 12 TORSION 6 5 4 3 179.7037066 -0.0000713 13 STRETCH 7 6 1.4380264 -0.0000355 14 BEND 7 6 5 124.5969325 0.0000119 15 TORSION 7 6 5 4 -179.7444090 0.0002332 16 STRETCH 8 7 1.3362681 -0.0000198 17 BEND 8 7 6 121.6966569 -0.0000283 18 TORSION 8 7 6 5 -179.8330591 0.0000784 19 STRETCH 9 4 1.0745424 -0.0000038 20 BEND 9 4 3 140.8274585 -0.0001019 21 TORSION 9 4 3 2 -0.1917310 -0.0001582 22 STRETCH 10 5 1.0730441 0.0000026 23 BEND 10 5 4 119.0287788 -0.0001378 24 TORSION 10 5 4 9 179.9168059 -0.0000569 25 STRETCH 11 6 1.0777649 -0.0000260 26 BEND 11 6 5 118.8521929 -0.0000686 27 TORSION 11 6 5 10 -179.8980284 0.0000607 28 STRETCH 12 7 1.0728771 -0.0000306 29 BEND 12 7 6 117.8116228 -0.0000048 30 TORSION 12 7 6 11 -179.7850420 0.0000605 31 STRETCH 13 8 1.0715416 -0.0000075 32 BEND 13 8 7 121.4232212 0.0000409 33 TORSION 13 8 7 12 -0.0348380 -0.0000498 34 STRETCH 14 8 1.0742075 -0.0000047 35 BEND 14 8 7 122.2378810 -0.0000266 36 TORSION 14 8 7 12 -179.9887814 0.0000424 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001533 RMS GRADIENT = 0.0000584 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000016116 PREDICTED ENERGY CHANGE WAS -0.0000011912 RATIO= 1.353 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003739 RADIUS OF STEP TAKEN= 0.00374 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000154 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 22 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7511076894 -0.4595149903 0.0394863743 N 7.0 -2.9386749919 0.1142439639 -0.0103975569 H 1.0 -3.0972679923 1.0952532533 -0.0955110296 C 6.0 -1.7379360517 -0.3896018843 0.0324678440 C 6.0 -0.5513510167 0.3621618472 -0.0339150978 C 6.0 0.6587676502 -0.2567371046 0.0223429213 C 6.0 1.9258312841 0.4209644965 -0.0343912397 C 6.0 3.0822827357 -0.2461342412 0.0233947743 H 1.0 -1.6777813876 -1.4583358453 0.1264737353 H 1.0 -0.6149927247 1.4290570855 -0.1293020682 H 1.0 0.6904448508 -1.3299382842 0.1165206929 H 1.0 1.9181558443 1.4900061847 -0.1250098640 H 1.0 4.0237303270 0.2638577786 -0.0195284247 H 1.0 3.1233464916 -1.3157557443 0.1134697384 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8819001 0.9958587 2 STRETCH 3 2 1.8847829 0.9973842 3 BEND 3 2 1 2.0277754 116.1829746 4 STRETCH 4 2 2.4620686 1.3028707 5 BEND 4 2 3 2.1290697 121.9867100 6 TORSION 4 2 3 1 3.1409433 179.9627938 7 STRETCH 5 4 2.6574274 1.4062501 8 BEND 5 4 3 1.7437651 99.9103801 9 TORSION 5 4 3 2 3.1414725 179.9931172 10 STRETCH 6 5 2.5707137 1.3603632 11 BEND 6 5 4 2.1006858 120.3604291 12 TORSION 6 5 4 3 3.1386554 179.8317055 13 STRETCH 7 6 2.7174946 1.4380363 14 BEND 7 6 5 2.1745756 124.5940045 15 TORSION 7 6 5 4 -3.1390989 -179.8571209 16 STRETCH 8 7 2.5252707 1.3363158 17 BEND 8 7 6 2.1241524 121.7049693 18 TORSION 8 7 6 5 -3.1393358 -179.8706918 19 STRETCH 9 4 2.0305965 1.0745455 20 BEND 9 4 3 2.4581509 140.8416709 21 TORSION 9 4 3 2 -0.0017559 -0.1006044 22 STRETCH 10 5 2.0277512 1.0730398 23 BEND 10 5 4 2.0779343 119.0568635 24 TORSION 10 5 4 9 3.1399534 179.9060756 25 STRETCH 11 6 2.0367299 1.0777911 26 BEND 11 6 5 2.0746138 118.8666163 27 TORSION 11 6 5 10 -3.1397486 -179.8943426 28 STRETCH 12 7 2.0274926 1.0729030 29 BEND 12 7 6 2.0562408 117.8139220 30 TORSION 12 7 6 11 -3.1382929 -179.8109353 31 STRETCH 13 8 2.0249698 1.0715679 32 BEND 13 8 7 2.1188147 121.3991401 33 TORSION 13 8 7 12 -0.0007730 -0.0442884 34 STRETCH 14 8 2.0299298 1.0741927 35 BEND 14 8 7 2.1338741 122.2619808 36 TORSION 14 8 7 12 -3.1409030 -179.9604848 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958587 H 2 0.9973842 1 116.1829746 C 2 1.3028707 3 121.9867100 1 179.9627938 0 C 4 1.4062501 3 99.9103801 2 179.9931172 0 C 5 1.3603632 4 120.3604291 3 179.8317055 0 C 6 1.4380363 5 124.5940045 4 -179.8571209 0 C 7 1.3363158 6 121.7049693 5 -179.8706918 0 H 4 1.0745455 3 140.8416709 2 -0.1006044 0 H 5 1.0730398 4 119.0568635 9 179.9060756 0 H 6 1.0777911 5 118.8666163 10 -179.8943426 0 H 7 1.0729030 6 117.8139220 11 -179.8109353 0 H 8 1.0715679 7 121.3991401 12 -0.0442884 0 H 8 1.0741927 7 122.2619808 12 -179.9604848 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958587 * 1.6920505 * 2.0143975 * 2 N 0.9958587 * 0.0000000 0.9973842 * 1.3028707 * 3 H 1.6920505 * 0.9973842 * 0.0000000 2.0171655 * 4 C 2.0143975 * 1.3028707 * 2.0171655 * 0.0000000 5 C 3.3043885 2.4002775 * 2.6500774 * 1.4062501 * 6 C 4.4145683 3.6166687 3.9936914 2.4004050 * 7 C 5.7452883 4.8742255 5.0685232 3.7529560 8 C 6.8367401 6.0318278 6.3245795 4.8223619 9 H 2.3030180 * 2.0202954 * 2.9300233 * 1.0745455 * 10 H 3.6647525 2.6725215 * 2.5048468 * 2.1435232 * 11 H 4.5266942 3.9079766 4.5025859 2.6054426 * 12 H 5.9973528 5.0492240 5.0310214 4.1139681 13 H 7.8086399 6.9640186 7.1697705 5.7988372 14 H 6.9279681 6.2296346 6.6747795 4.9493828 C C C C 1 H 3.3043885 4.4145683 5.7452883 6.8367401 2 N 2.4002775 * 3.6166687 4.8742255 6.0318278 3 H 2.6500774 * 3.9936914 5.0685232 6.3245795 4 C 1.4062501 * 2.4004050 * 3.7529560 4.8223619 5 C 0.0000000 1.3603632 * 2.4778802 * 3.6846442 6 C 1.3603632 * 0.0000000 1.4380363 * 2.4235385 * 7 C 2.4778802 * 1.4380363 * 0.0000000 1.3363158 * 8 C 3.6846442 2.4235385 * 1.3363158 * 0.0000000 9 H 2.1468074 * 2.6294760 * 4.0673913 4.9130712 10 H 1.0730398 * 2.1183399 * 2.7351500 * 4.0619488 11 H 2.1042554 * 1.0777911 * 2.1481654 * 2.6275829 * 12 H 2.7163938 * 2.1584447 * 1.0729030 * 2.0955665 * 13 H 4.5761600 3.4052527 2.1038260 * 1.0715679 * 14 H 4.0423423 2.6840219 * 2.1147347 * 1.0741927 * H H H H 1 H 2.3030180 * 3.6647525 4.5266942 5.9973528 2 N 2.0202954 * 2.6725215 * 3.9079766 5.0492240 3 H 2.9300233 * 2.5048468 * 4.5025859 5.0310214 4 C 1.0745455 * 2.1435232 * 2.6054426 * 4.1139681 5 C 2.1468074 * 1.0730398 * 2.1042554 * 2.7163938 * 6 C 2.6294760 * 2.1183399 * 1.0777911 * 2.1584447 * 7 C 4.0673913 2.7351500 * 2.1481654 * 1.0729030 * 8 C 4.9130712 4.0619488 2.6275829 * 2.0955665 * 9 H 0.0000000 3.0873903 2.3717252 * 4.6569013 10 H 3.0873903 0.0000000 3.0621319 2.5338853 * 11 H 2.3717252 * 3.0621319 0.0000000 3.0850767 12 H 4.6569013 2.5338853 * 3.0850767 0.0000000 13 H 5.9577264 4.7840873 3.6972270 2.4388543 * 14 H 4.8032621 4.6441485 2.4329449 * 3.0629491 H H 1 H 7.8086399 6.9279681 2 N 6.9640186 6.2296346 3 H 7.1697705 6.6747795 4 C 5.7988372 4.9493828 5 C 4.5761600 4.0423423 6 C 3.4052527 2.6840219 * 7 C 2.1038260 * 2.1147347 * 8 C 1.0715679 * 1.0741927 * 9 H 5.9577264 4.8032621 10 H 4.7840873 4.6441485 11 H 3.6972270 2.4329449 * 12 H 2.4388543 * 3.0629491 13 H 0.0000000 1.8230629 * 14 H 1.8230629 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.05 TOTAL CPU TIME = 339.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 412.8 SECONDS, CPU UTILIZATION IS 82.34% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 339.9 ( 5.7 MIN) TOTAL WALL CLOCK TIME= 413.0 SECONDS, CPU UTILIZATION IS 82.30% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109462214 -248.109462214 0.000398506 0.000165965 2324704 55963 2 1 0 -248.109463609 -0.000001394 0.000191321 0.000065272 2125216 85851 3 2 0 -248.109463798 -0.000000189 0.000026913 0.000012138 2090014 89080 4 3 0 -248.109463803 -0.000000006 0.000022989 0.000005224 1965829 97841 5 4 0 -248.109463805 -0.000000002 0.000010478 0.000001436 1941071 100374 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094638051 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.56 TOTAL CPU TIME = 347.5 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 422.3 SECONDS, CPU UTILIZATION IS 82.29% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 347.7 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 422.5 SECONDS, CPU UTILIZATION IS 82.30% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 349.9 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 424.7 SECONDS, CPU UTILIZATION IS 82.39% NSERCH= 22 ENERGY= -248.1094638 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000060 -0.0000214 -0.0000409 2 N 7.0 -0.0000177 0.0000204 0.0000906 3 H 1.0 0.0000044 0.0000218 0.0000184 4 C 6.0 0.0000507 0.0000224 -0.0000865 5 C 6.0 -0.0000330 -0.0000450 0.0000277 6 C 6.0 0.0000386 0.0000188 -0.0000029 7 C 6.0 -0.0000454 0.0000176 -0.0000271 8 C 6.0 0.0000078 -0.0000419 0.0001257 9 H 1.0 -0.0000095 -0.0000002 0.0000440 10 H 1.0 -0.0000306 -0.0000016 -0.0000835 11 H 1.0 0.0000018 0.0000040 -0.0000034 12 H 1.0 0.0000067 -0.0000078 0.0000349 13 H 1.0 0.0000023 0.0000071 -0.0000322 14 H 1.0 0.0000179 0.0000060 -0.0000646 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958587 0.0000054 2 STRETCH 3 2 0.9973842 0.0000182 3 BEND 3 2 1 116.1829746 0.0000339 4 STRETCH 4 2 1.3028707 0.0000132 5 BEND 4 2 3 121.9867100 0.0000225 6 TORSION 4 2 3 1 179.9627938 -0.0000720 7 STRETCH 5 4 1.4062501 -0.0000504 8 BEND 5 4 3 99.9103801 -0.0000268 9 TORSION 5 4 3 2 179.9931172 0.0000460 10 STRETCH 6 5 1.3603632 0.0000259 11 BEND 6 5 4 120.3604291 0.0000075 12 TORSION 6 5 4 3 179.8317055 -0.0000763 13 STRETCH 7 6 1.4380363 -0.0000199 14 BEND 7 6 5 124.5940045 0.0000335 15 TORSION 7 6 5 4 -179.8571209 0.0000806 16 STRETCH 8 7 1.3363158 0.0000399 17 BEND 8 7 6 121.7049693 0.0000194 18 TORSION 8 7 6 5 -179.8706918 0.0000027 19 STRETCH 9 4 1.0745455 0.0000035 20 BEND 9 4 3 140.8416709 -0.0000200 21 TORSION 9 4 3 2 -0.1006044 -0.0000747 22 STRETCH 10 5 1.0730398 0.0000077 23 BEND 10 5 4 119.0568635 -0.0000614 24 TORSION 10 5 4 9 179.9060756 -0.0000255 25 STRETCH 11 6 1.0777911 -0.0000042 26 BEND 11 6 5 118.8666163 0.0000039 27 TORSION 11 6 5 10 -179.8943426 0.0001204 28 STRETCH 12 7 1.0729030 -0.0000107 29 BEND 12 7 6 117.8139220 0.0000133 30 TORSION 12 7 6 11 -179.8109353 0.0001176 31 STRETCH 13 8 1.0715679 0.0000067 32 BEND 13 8 7 121.3991401 -0.0000152 33 TORSION 13 8 7 12 -0.0442884 -0.0000545 34 STRETCH 14 8 1.0741927 -0.0000107 35 BEND 14 8 7 122.2619808 0.0000370 36 TORSION 14 8 7 12 -179.9604848 0.0001096 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001258 RMS GRADIENT = 0.0000396 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000008187 PREDICTED ENERGY CHANGE WAS -0.0000005968 RATIO= 1.372 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003049 RADIUS OF STEP TAKEN= 0.00305 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000107 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 23 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7510553210 -0.4597131227 0.0387223719 N 7.0 -2.9386672547 0.1140686225 -0.0112961735 H 1.0 -3.0973701153 1.0949917814 -0.0966709587 C 6.0 -1.7378755649 -0.3895251331 0.0327212412 C 6.0 -0.5513544528 0.3624578006 -0.0326694995 C 6.0 0.6586968128 -0.2567160157 0.0229552263 C 6.0 1.9258113198 0.4208737544 -0.0347558771 C 6.0 3.0822449854 -0.2462183605 0.0228558918 H 1.0 -1.6772927180 -1.4582813966 0.1261651658 H 1.0 -0.6145957110 1.4294246889 -0.1273525886 H 1.0 0.6903967601 -1.3299490390 0.1169440097 H 1.0 1.9181789652 1.4898727912 -0.1261885213 H 1.0 4.0236069872 0.2638819222 -0.0206863728 H 1.0 3.1234027240 -1.3157687210 0.1137709017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8818689 0.9958422 2 STRETCH 3 2 1.8846980 0.9973393 3 BEND 3 2 1 2.0277107 116.1792654 4 STRETCH 4 2 2.4620489 1.3028603 5 BEND 4 2 3 2.1290658 121.9864846 6 TORSION 4 2 3 1 -3.1413355 -179.9852682 7 STRETCH 5 4 2.6574591 1.4062669 8 BEND 5 4 3 1.7437921 99.9119292 9 TORSION 5 4 3 2 3.1414773 179.9933897 10 STRETCH 6 5 2.5707876 1.3604023 11 BEND 6 5 4 2.1004182 120.3450969 12 TORSION 6 5 4 3 3.1402312 179.9219971 13 STRETCH 7 6 2.7175532 1.4380673 14 BEND 7 6 5 2.1744420 124.5863507 15 TORSION 7 6 5 4 -3.1407099 -179.9494208 16 STRETCH 8 7 2.5252211 1.3362896 17 BEND 8 7 6 2.1241934 121.7073186 18 TORSION 8 7 6 5 -3.1397190 -179.8926501 19 STRETCH 9 4 2.0305913 1.0745427 20 BEND 9 4 3 2.4584205 140.8571209 21 TORSION 9 4 3 2 -0.0006511 -0.0373077 22 STRETCH 10 5 2.0277233 1.0730250 23 BEND 10 5 4 2.0784102 119.0841299 24 TORSION 10 5 4 9 3.1401109 179.9150994 25 STRETCH 11 6 2.0367599 1.0778070 26 BEND 11 6 5 2.0748001 118.8772889 27 TORSION 11 6 5 10 -3.1402925 -179.9255061 28 STRETCH 12 7 2.0275422 1.0729292 29 BEND 12 7 6 2.0562468 117.8142629 30 TORSION 12 7 6 11 -3.1393304 -179.8703808 31 STRETCH 13 8 2.0249722 1.0715692 32 BEND 13 8 7 2.1186519 121.3898105 33 TORSION 13 8 7 12 -0.0004008 -0.0229638 34 STRETCH 14 8 2.0299365 1.0741962 35 BEND 14 8 7 2.1339554 122.2666365 36 TORSION 14 8 7 12 -3.1409554 -179.9634883 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958422 H 2 0.9973393 1 116.1792654 C 2 1.3028603 3 121.9864846 1 -179.9852682 0 C 4 1.4062669 3 99.9119292 2 179.9933897 0 C 5 1.3604023 4 120.3450969 3 179.9219971 0 C 6 1.4380673 5 124.5863507 4 -179.9494208 0 C 7 1.3362896 6 121.7073186 5 -179.8926501 0 H 4 1.0745427 3 140.8571209 2 -0.0373077 0 H 5 1.0730250 4 119.0841299 9 179.9150994 0 H 6 1.0778070 5 118.8772889 10 -179.9255061 0 H 7 1.0729292 6 117.8142629 11 -179.8703808 0 H 8 1.0715692 7 121.3898105 12 -0.0229638 0 H 8 1.0741962 7 122.2666365 12 -179.9634883 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958422 * 1.6919643 * 2.0144118 * 2 N 0.9958422 * 0.0000000 0.9973393 * 1.3028603 * 3 H 1.6919643 * 0.9973393 * 0.0000000 2.0171163 * 4 C 2.0144118 * 1.3028603 * 2.0171163 * 0.0000000 5 C 3.3044133 2.4002951 * 2.6500751 * 1.4062669 * 6 C 4.4144502 3.6165844 3.9936779 2.4002693 * 7 C 5.7452282 4.8742006 5.0685916 3.7528524 8 C 6.8366530 6.0317789 6.3246165 4.8222605 9 H 2.3033185 * 2.0204569 * 2.9300989 * 1.0745427 * 10 H 3.6652151 2.6730019 * 2.5053853 * 2.1438190 * 11 H 4.5265799 3.9079071 4.5025712 2.6053785 * 12 H 5.9973576 5.0492566 5.0311564 4.1138940 13 H 7.8084885 6.9638922 7.1697163 5.7986614 14 H 6.9279605 6.2296685 6.6748833 4.9493962 C C C C 1 H 3.3044133 4.4144502 5.7452282 6.8366530 2 N 2.4002951 * 3.6165844 4.8742006 6.0317789 3 H 2.6500751 * 3.9936779 5.0685916 6.3246165 4 C 1.4062669 * 2.4002693 * 3.7528524 4.8222605 5 C 0.0000000 1.3604023 * 2.4778553 * 3.6846458 6 C 1.3604023 * 0.0000000 1.4380673 * 2.4235709 * 7 C 2.4778553 * 1.4380673 * 0.0000000 1.3362896 * 8 C 3.6846458 2.4235709 * 1.3362896 * 0.0000000 9 H 2.1466385 * 2.6289273 * 4.0668758 4.9125318 10 H 1.0730250 * 2.1182391 * 2.7348523 * 4.0616466 11 H 2.1044171 * 1.0778070 * 2.1481719 * 2.6275964 * 12 H 2.7163221 * 2.1584975 * 1.0729292 * 2.0955373 * 13 H 4.5760390 3.4052235 2.1037089 * 1.0715692 * 14 H 4.0424905 2.6841415 * 2.1147606 * 1.0741962 * H H H H 1 H 2.3033185 * 3.6652151 4.5265799 5.9973576 2 N 2.0204569 * 2.6730019 * 3.9079071 5.0492566 3 H 2.9300989 * 2.5053853 * 4.5025712 5.0311564 4 C 1.0745427 * 2.1438190 * 2.6053785 * 4.1138940 5 C 2.1466385 * 1.0730250 * 2.1044171 * 2.7163221 * 6 C 2.6289273 * 2.1182391 * 1.0778070 * 2.1584975 * 7 C 4.0668758 2.7348523 * 2.1481719 * 1.0729292 * 8 C 4.9125318 4.0616466 2.6275964 * 2.0955373 * 9 H 0.0000000 3.0874654 2.3711828 * 4.6564699 10 H 3.0874654 0.0000000 3.0621609 2.5334962 * 11 H 2.3711828 * 3.0621609 0.0000000 3.0851188 12 H 4.6564699 2.5334962 * 3.0851188 0.0000000 13 H 5.9571528 4.7835961 3.6972327 2.4386495 * 14 H 4.8028263 4.6440133 2.4330494 * 3.0629674 H H 1 H 7.8084885 6.9279605 2 N 6.9638922 6.2296685 3 H 7.1697163 6.6748833 4 C 5.7986614 4.9493962 5 C 4.5760390 4.0424905 6 C 3.4052235 2.6841415 * 7 C 2.1037089 * 2.1147606 * 8 C 1.0715692 * 1.0741962 * 9 H 5.9571528 4.8028263 10 H 4.7835961 4.6440133 11 H 3.6972327 2.4330494 * 12 H 2.4386495 * 3.0629674 13 H 0.0000000 1.8231134 * 14 H 1.8231134 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 350.0 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 424.9 SECONDS, CPU UTILIZATION IS 82.36% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 350.0 ( 5.8 MIN) TOTAL WALL CLOCK TIME= 425.1 SECONDS, CPU UTILIZATION IS 82.33% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-05 DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -248.109463009 -248.109463009 0.000326323 0.000121772 2324311 55959 2 1 0 -248.109464058 -0.000001049 0.000162719 0.000059394 2117091 86711 3 2 0 -248.109464223 -0.000000164 0.000021310 0.000012625 2088844 89401 4 3 0 -248.109464228 -0.000000005 0.000024989 0.000004389 1970880 97908 5 4 0 -248.109464229 -0.000000001 0.000007700 0.000001797 1934493 100540 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 7.5 SECONDS ( 1.5 SEC/ITER) FOCK TIME ON FIRST ITERATION= 1.9, LAST ITERATION= 1.3 TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -248.1094642290 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 7.55 TOTAL CPU TIME = 357.5 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 434.1 SECONDS, CPU UTILIZATION IS 82.36% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.20 TOTAL CPU TIME = 357.7 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 434.3 SECONDS, CPU UTILIZATION IS 82.37% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 2.27 TOTAL CPU TIME = 360.0 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 436.6 SECONDS, CPU UTILIZATION IS 82.46% NSERCH= 23 ENERGY= -248.1094642 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 H 1.0 0.0000158 0.0000020 0.0000036 2 N 7.0 -0.0000180 0.0000583 0.0000041 3 H 1.0 0.0000049 -0.0000248 0.0000132 4 C 6.0 0.0000090 -0.0000296 -0.0000214 5 C 6.0 -0.0000979 0.0000416 0.0000437 6 C 6.0 0.0000219 -0.0000256 0.0000261 7 C 6.0 -0.0000038 0.0000055 -0.0000354 8 C 6.0 -0.0000198 -0.0000478 0.0000875 9 H 1.0 0.0000323 -0.0000050 -0.0000020 10 H 1.0 0.0000154 -0.0000009 -0.0000655 11 H 1.0 0.0000174 -0.0000105 -0.0000021 12 H 1.0 0.0000112 0.0000108 0.0000171 13 H 1.0 -0.0000064 0.0000239 -0.0000175 14 H 1.0 0.0000180 0.0000021 -0.0000515 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 0.9958422 -0.0000139 2 STRETCH 3 2 0.9973393 -0.0000358 3 BEND 3 2 1 116.1792654 0.0000145 4 STRETCH 4 2 1.3028603 0.0000178 5 BEND 4 2 3 121.9864846 0.0000403 6 TORSION 4 2 3 1 -179.9852682 0.0000063 7 STRETCH 5 4 1.4062669 -0.0000377 8 BEND 5 4 3 99.9119292 -0.0000006 9 TORSION 5 4 3 2 179.9933897 0.0000290 10 STRETCH 6 5 1.3604023 0.0000542 11 BEND 6 5 4 120.3450969 -0.0000278 12 TORSION 6 5 4 3 179.9219971 -0.0000548 13 STRETCH 7 6 1.4380673 -0.0000033 14 BEND 7 6 5 124.5863507 0.0000082 15 TORSION 7 6 5 4 -179.9494208 0.0000009 16 STRETCH 8 7 1.3362896 0.0000046 17 BEND 8 7 6 121.7073186 0.0000268 18 TORSION 8 7 6 5 -179.8926501 -0.0000056 19 STRETCH 9 4 1.0745427 0.0000066 20 BEND 9 4 3 140.8571209 0.0000649 21 TORSION 9 4 3 2 -0.0373077 -0.0000088 22 STRETCH 10 5 1.0730250 0.0000040 23 BEND 10 5 4 119.0841299 0.0000317 24 TORSION 10 5 4 9 179.9150994 -0.0000163 25 STRETCH 11 6 1.0778070 0.0000108 26 BEND 11 6 5 118.8772889 0.0000348 27 TORSION 11 6 5 10 -179.9255061 0.0000980 28 STRETCH 12 7 1.0729292 0.0000092 29 BEND 12 7 6 117.8142629 0.0000228 30 TORSION 12 7 6 11 -179.8703808 0.0000948 31 STRETCH 13 8 1.0715692 0.0000065 32 BEND 13 8 7 121.3898105 -0.0000511 33 TORSION 13 8 7 12 -0.0229638 -0.0000267 34 STRETCH 14 8 1.0741962 -0.0000058 35 BEND 14 8 7 122.2666365 0.0000369 36 TORSION 14 8 7 12 -179.9634883 0.0000877 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000979 RMS GRADIENT = 0.0000321 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ H 1.0 -3.7510553210 -0.4597131227 0.0387223719 N 7.0 -2.9386672547 0.1140686225 -0.0112961735 H 1.0 -3.0973701153 1.0949917814 -0.0966709587 C 6.0 -1.7378755649 -0.3895251331 0.0327212412 C 6.0 -0.5513544528 0.3624578006 -0.0326694995 C 6.0 0.6586968128 -0.2567160157 0.0229552263 C 6.0 1.9258113198 0.4208737544 -0.0347558771 C 6.0 3.0822449854 -0.2462183605 0.0228558918 H 1.0 -1.6772927180 -1.4582813966 0.1261651658 H 1.0 -0.6145957110 1.4294246889 -0.1273525886 H 1.0 0.6903967601 -1.3299490390 0.1169440097 H 1.0 1.9181789652 1.4898727912 -0.1261885213 H 1.0 4.0236069872 0.2638819222 -0.0206863728 H 1.0 3.1234027240 -1.3157687210 0.1137709017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 1.8818689 0.9958422 2 STRETCH 3 2 1.8846980 0.9973393 3 BEND 3 2 1 2.0277107 116.1792654 4 STRETCH 4 2 2.4620489 1.3028603 5 BEND 4 2 3 2.1290658 121.9864846 6 TORSION 4 2 3 1 -3.1413355 -179.9852682 7 STRETCH 5 4 2.6574591 1.4062669 8 BEND 5 4 3 1.7437921 99.9119292 9 TORSION 5 4 3 2 3.1414773 179.9933897 10 STRETCH 6 5 2.5707876 1.3604023 11 BEND 6 5 4 2.1004182 120.3450969 12 TORSION 6 5 4 3 3.1402312 179.9219971 13 STRETCH 7 6 2.7175532 1.4380673 14 BEND 7 6 5 2.1744420 124.5863507 15 TORSION 7 6 5 4 -3.1407099 -179.9494208 16 STRETCH 8 7 2.5252211 1.3362896 17 BEND 8 7 6 2.1241934 121.7073186 18 TORSION 8 7 6 5 -3.1397190 -179.8926501 19 STRETCH 9 4 2.0305913 1.0745427 20 BEND 9 4 3 2.4584205 140.8571209 21 TORSION 9 4 3 2 -0.0006511 -0.0373077 22 STRETCH 10 5 2.0277233 1.0730250 23 BEND 10 5 4 2.0784102 119.0841299 24 TORSION 10 5 4 9 3.1401109 179.9150994 25 STRETCH 11 6 2.0367599 1.0778070 26 BEND 11 6 5 2.0748001 118.8772889 27 TORSION 11 6 5 10 -3.1402925 -179.9255061 28 STRETCH 12 7 2.0275422 1.0729292 29 BEND 12 7 6 2.0562468 117.8142629 30 TORSION 12 7 6 11 -3.1393304 -179.8703808 31 STRETCH 13 8 2.0249722 1.0715692 32 BEND 13 8 7 2.1186519 121.3898105 33 TORSION 13 8 7 12 -0.0004008 -0.0229638 34 STRETCH 14 8 2.0299365 1.0741962 35 BEND 14 8 7 2.1339554 122.2666365 36 TORSION 14 8 7 12 -3.1409554 -179.9634883 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS H N 1 0.9958422 H 2 0.9973393 1 116.1792654 C 2 1.3028603 3 121.9864846 1 -179.9852682 0 C 4 1.4062669 3 99.9119292 2 179.9933897 0 C 5 1.3604023 4 120.3450969 3 179.9219971 0 C 6 1.4380673 5 124.5863507 4 -179.9494208 0 C 7 1.3362896 6 121.7073186 5 -179.8926501 0 H 4 1.0745427 3 140.8571209 2 -0.0373077 0 H 5 1.0730250 4 119.0841299 9 179.9150994 0 H 6 1.0778070 5 118.8772889 10 -179.9255061 0 H 7 1.0729292 6 117.8142629 11 -179.8703808 0 H 8 1.0715692 7 121.3898105 12 -0.0229638 0 H 8 1.0741962 7 122.2666365 12 -179.9634883 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H N H C 1 H 0.0000000 0.9958422 * 1.6919643 * 2.0144118 * 2 N 0.9958422 * 0.0000000 0.9973393 * 1.3028603 * 3 H 1.6919643 * 0.9973393 * 0.0000000 2.0171163 * 4 C 2.0144118 * 1.3028603 * 2.0171163 * 0.0000000 5 C 3.3044133 2.4002951 * 2.6500751 * 1.4062669 * 6 C 4.4144502 3.6165844 3.9936779 2.4002693 * 7 C 5.7452282 4.8742006 5.0685916 3.7528524 8 C 6.8366530 6.0317789 6.3246165 4.8222605 9 H 2.3033185 * 2.0204569 * 2.9300989 * 1.0745427 * 10 H 3.6652151 2.6730019 * 2.5053853 * 2.1438190 * 11 H 4.5265799 3.9079071 4.5025712 2.6053785 * 12 H 5.9973576 5.0492566 5.0311564 4.1138940 13 H 7.8084885 6.9638922 7.1697163 5.7986614 14 H 6.9279605 6.2296685 6.6748833 4.9493962 C C C C 1 H 3.3044133 4.4144502 5.7452282 6.8366530 2 N 2.4002951 * 3.6165844 4.8742006 6.0317789 3 H 2.6500751 * 3.9936779 5.0685916 6.3246165 4 C 1.4062669 * 2.4002693 * 3.7528524 4.8222605 5 C 0.0000000 1.3604023 * 2.4778553 * 3.6846458 6 C 1.3604023 * 0.0000000 1.4380673 * 2.4235709 * 7 C 2.4778553 * 1.4380673 * 0.0000000 1.3362896 * 8 C 3.6846458 2.4235709 * 1.3362896 * 0.0000000 9 H 2.1466385 * 2.6289273 * 4.0668758 4.9125318 10 H 1.0730250 * 2.1182391 * 2.7348523 * 4.0616466 11 H 2.1044171 * 1.0778070 * 2.1481719 * 2.6275964 * 12 H 2.7163221 * 2.1584975 * 1.0729292 * 2.0955373 * 13 H 4.5760390 3.4052235 2.1037089 * 1.0715692 * 14 H 4.0424905 2.6841415 * 2.1147606 * 1.0741962 * H H H H 1 H 2.3033185 * 3.6652151 4.5265799 5.9973576 2 N 2.0204569 * 2.6730019 * 3.9079071 5.0492566 3 H 2.9300989 * 2.5053853 * 4.5025712 5.0311564 4 C 1.0745427 * 2.1438190 * 2.6053785 * 4.1138940 5 C 2.1466385 * 1.0730250 * 2.1044171 * 2.7163221 * 6 C 2.6289273 * 2.1182391 * 1.0778070 * 2.1584975 * 7 C 4.0668758 2.7348523 * 2.1481719 * 1.0729292 * 8 C 4.9125318 4.0616466 2.6275964 * 2.0955373 * 9 H 0.0000000 3.0874654 2.3711828 * 4.6564699 10 H 3.0874654 0.0000000 3.0621609 2.5334962 * 11 H 2.3711828 * 3.0621609 0.0000000 3.0851188 12 H 4.6564699 2.5334962 * 3.0851188 0.0000000 13 H 5.9571528 4.7835961 3.6972327 2.4386495 * 14 H 4.8028263 4.6440133 2.4330494 * 3.0629674 H H 1 H 7.8084885 6.9279605 2 N 6.9638922 6.2296685 3 H 7.1697163 6.6748833 4 C 5.7986614 4.9493962 5 C 4.5760390 4.0424905 6 C 3.4052235 2.6841415 * 7 C 2.1037089 * 2.1147606 * 8 C 1.0715692 * 1.0741962 * 9 H 5.9571528 4.8028263 10 H 4.7835961 4.6440133 11 H 3.6972327 2.4330494 * 12 H 2.4386495 * 3.0629674 13 H 0.0000000 1.8231134 * 14 H 1.8231134 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 205.1129158847 ELECTRONIC ENERGY = -453.2223801138 TOTAL ENERGY = -248.1094642290 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -15.8140 -11.5400 -11.4701 -11.4203 -11.4155 A A A A A 1 H 1 S 0.000005 -0.000044 -0.000060 0.000012 0.000002 2 H 1 S 0.001554 -0.000290 -0.000183 0.000111 0.000035 3 N 2 S 0.995991 0.000364 0.000010 0.000011 -0.000002 4 N 2 S 0.024369 0.000296 0.000083 0.000021 -0.000030 5 N 2 X 0.000535 0.000120 0.000026 -0.000028 -0.000018 6 N 2 Y -0.000222 0.000006 0.000016 0.000015 0.000001 7 N 2 Z 0.000019 0.000000 -0.000002 -0.000001 0.000000 8 N 2 S -0.016241 -0.002279 -0.000422 -0.000447 0.000063 9 N 2 X -0.003168 -0.000765 -0.000508 -0.000335 0.000093 10 N 2 Y 0.000904 -0.000688 -0.000157 -0.000132 -0.000055 11 N 2 Z -0.000079 0.000060 0.000014 0.000012 0.000005 12 H 3 S 0.000093 0.000261 0.000093 0.000044 -0.000007 13 H 3 S 0.001799 0.000145 -0.000121 -0.000042 0.000057 14 C 4 S 0.000068 -0.996178 0.000112 -0.004675 0.000002 15 C 4 S -0.000656 -0.024330 0.000117 -0.001027 -0.000034 16 C 4 X 0.000354 0.000689 0.000039 -0.000225 -0.000009 17 C 4 Y -0.000220 -0.000367 -0.000005 -0.000179 -0.000008 18 C 4 Z 0.000019 0.000032 0.000001 0.000016 0.000001 19 C 4 S 0.008449 0.015490 0.000216 0.007328 0.000222 20 C 4 X -0.004157 0.002004 -0.000149 0.002850 0.000217 21 C 4 Y 0.003368 0.001892 0.000359 0.001336 0.000285 22 C 4 Z -0.000295 -0.000164 -0.000032 -0.000116 -0.000025 23 C 5 S 0.000022 -0.004293 -0.013840 0.996016 0.000229 24 C 5 S 0.000107 0.000727 0.000577 0.025562 -0.000084 25 C 5 X 0.000075 -0.000184 0.000208 -0.000179 0.000010 26 C 5 Y 0.000001 -0.000125 -0.000117 -0.000759 -0.000008 27 C 5 Z 0.000000 0.000011 0.000010 0.000066 0.000001 28 C 5 S -0.002183 -0.006605 -0.007311 -0.020215 0.001257 29 C 5 X 0.001319 0.002839 -0.003189 -0.000208 0.001127 30 C 5 Y 0.000293 0.001726 0.000780 0.004033 -0.000174 31 C 5 Z -0.000025 -0.000150 -0.000072 -0.000355 0.000017 32 C 6 S -0.000012 -0.000033 -0.996118 -0.014348 -0.000397 33 C 6 S -0.000098 0.000071 -0.024941 -0.001326 -0.000144 34 C 6 X 0.000164 -0.000127 0.000223 0.000283 -0.000165 35 C 6 Y 0.000059 -0.000059 -0.000205 -0.000133 0.000057 36 C 6 Z -0.000005 0.000005 0.000018 0.000012 -0.000005 37 C 6 S -0.000756 0.000870 0.019168 0.008086 -0.000575 38 C 6 X -0.002114 0.000453 -0.000638 -0.003595 0.001305 39 C 6 Y -0.000923 0.000582 0.003037 0.000829 -0.000902 40 C 6 Z 0.000079 -0.000051 -0.000266 -0.000077 0.000080 41 C 7 S -0.000018 0.000011 -0.006289 -0.000710 0.052413 42 C 7 S -0.000129 0.000093 0.000594 -0.000008 0.000501 43 C 7 X -0.000059 -0.000034 -0.000143 0.000025 -0.000289 44 C 7 Y 0.000023 0.000018 -0.000084 -0.000020 0.000107 45 C 7 Z -0.000002 -0.000002 0.000007 0.000002 -0.000009 46 C 7 S 0.001921 -0.000484 -0.005423 -0.000225 0.004820 47 C 7 X -0.000589 0.001199 0.003144 0.000277 0.002282 48 C 7 Y -0.000955 -0.000076 0.000570 0.000183 -0.000719 49 C 7 Z 0.000082 0.000008 -0.000048 -0.000015 0.000062 50 C 8 S -0.000001 0.000012 -0.000029 -0.000222 0.994760 51 C 8 S -0.000027 0.000036 0.000118 -0.000057 0.024503 52 C 8 X 0.000054 0.000006 -0.000044 0.000015 -0.000322 53 C 8 Y -0.000013 0.000002 0.000024 0.000019 0.000064 54 C 8 Z 0.000001 0.000000 -0.000002 -0.000002 -0.000006 55 C 8 S -0.000437 -0.000688 -0.000557 0.000138 -0.015224 56 C 8 X 0.000137 0.000211 0.000051 -0.000512 0.001388 57 C 8 Y 0.000166 -0.000391 -0.000389 -0.000289 -0.000684 58 C 8 Z -0.000014 0.000033 0.000034 0.000025 0.000061 59 H 9 S -0.000018 0.000160 0.000038 -0.000226 -0.000001 60 H 9 S 0.000509 -0.002164 0.000247 -0.000258 0.000189 61 H 10 S 0.000085 0.000188 0.000251 -0.000249 -0.000056 62 H 10 S -0.000028 -0.000140 0.000359 0.001613 0.000081 63 H 11 S -0.000158 0.000059 0.000213 -0.000231 -0.000115 64 H 11 S -0.000068 0.000202 -0.001994 -0.000504 -0.000422 65 H 12 S 0.000018 0.000074 0.000233 0.000004 -0.000196 66 H 12 S 0.000259 -0.000030 0.000322 -0.000165 -0.000102 67 H 13 S -0.000010 0.000037 0.000022 0.000051 -0.000163 68 H 13 S 0.000022 0.000032 -0.000050 0.000291 0.002572 69 H 14 S 0.000020 -0.000003 -0.000019 -0.000083 -0.000166 70 H 14 S 0.000175 -0.000162 -0.000014 0.000004 0.002670 6 7 8 9 10 -11.4001 -1.4820 -1.3004 -1.2196 -1.1067 A A A A A 1 H 1 S 0.000040 0.099661 -0.042369 -0.058614 0.100229 2 H 1 S -0.000007 -0.003360 -0.001717 -0.003846 0.011257 3 N 2 S 0.000005 -0.185921 0.046224 0.049090 -0.056165 4 N 2 S 0.000048 0.388260 -0.098611 -0.105184 0.121946 5 N 2 X -0.000003 0.072611 0.027843 0.069125 -0.199683 6 N 2 Y -0.000013 -0.029624 0.000632 -0.011078 0.086371 7 N 2 Z 0.000001 0.002607 -0.000056 0.000966 -0.007530 8 N 2 S -0.000531 0.432925 -0.112996 -0.129282 0.166385 9 N 2 X -0.000158 0.049284 0.008687 0.025763 -0.089445 10 N 2 Y 0.000240 -0.013296 -0.003963 -0.005839 0.030334 11 N 2 Z -0.000021 0.001167 0.000341 0.000504 -0.002641 12 H 3 S -0.000013 0.098589 -0.034104 -0.046907 0.103800 13 H 3 S -0.000099 -0.007760 0.002331 -0.001010 0.015802 14 C 4 S 0.000020 -0.115022 -0.044238 -0.072695 0.117179 15 C 4 S 0.000082 0.245663 0.092998 0.156047 -0.259848 16 C 4 X -0.000010 -0.119004 0.105672 0.108669 -0.008784 17 C 4 Y -0.000005 0.061532 0.014854 0.020894 0.009950 18 C 4 Z 0.000001 -0.005372 -0.001271 -0.001802 -0.000865 19 C 4 S -0.000360 0.017588 0.070383 0.128695 -0.186423 20 C 4 X -0.000947 0.038115 0.017778 0.027458 -0.009896 21 C 4 Y 0.000097 -0.044914 0.004325 -0.002505 0.028385 22 C 4 Z -0.000009 0.003930 -0.000369 0.000234 -0.002484 23 C 5 S -0.000625 -0.034407 -0.122002 -0.096888 -0.010587 24 C 5 S -0.000033 0.066593 0.241400 0.193913 0.019605 25 C 5 X 0.000058 -0.033609 0.050806 -0.040529 0.176192 26 C 5 Y 0.000047 -0.018219 -0.060096 -0.051916 0.014110 27 C 5 Z -0.000004 0.001587 0.005333 0.004532 -0.001095 28 C 5 S 0.000826 0.052268 0.156656 0.109512 0.014849 29 C 5 X 0.000108 -0.029399 0.008886 -0.008844 0.037210 30 C 5 Y -0.000606 -0.003991 0.002353 0.022608 0.005164 31 C 5 Z 0.000055 0.000340 -0.000198 -0.002013 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-0.001638 0.113239 0.310367 0.315703 30 C 5 Y -0.403147 0.063670 -0.002859 -0.900052 -0.012045 31 C 5 Z 0.036521 0.700107 0.001838 0.080985 -0.000982 32 C 6 S -0.032962 -0.000114 -0.037032 0.049722 -0.009220 33 C 6 S 0.041424 0.000108 0.053777 -0.053654 0.014353 34 C 6 X -0.007173 0.000620 -0.026066 -0.032129 0.040650 35 C 6 Y -0.145547 -0.025090 -0.171819 0.110437 -0.030754 36 C 6 Z 0.012589 -0.285102 0.014519 -0.010104 0.003641 37 C 6 S 0.504488 0.002681 0.467905 -1.207714 0.045230 38 C 6 X 0.159831 0.003272 -0.365810 -0.196073 0.649228 39 C 6 Y -0.440003 -0.073052 -0.768803 0.657100 -0.113518 40 C 6 Z 0.038200 -0.825161 0.065629 -0.059104 0.013565 41 C 7 S 0.008659 0.000197 0.007866 0.020611 0.057153 42 C 7 S -0.007221 -0.000102 -0.028596 -0.019652 -0.058570 43 C 7 X 0.003093 0.000310 -0.023793 -0.067292 0.063519 44 C 7 Y -0.041175 0.024670 -0.069708 -0.159779 -0.106579 45 C 7 Z 0.003417 0.288867 0.006275 0.014390 0.008381 46 C 7 S -0.172118 -0.004899 0.294198 -0.535853 -1.297405 47 C 7 X -0.016911 0.000423 -0.268475 -0.240896 0.239816 48 C 7 Y -0.008555 0.067073 -0.232578 -0.757634 -0.227228 49 C 7 Z 0.000384 0.774378 0.020597 0.066663 0.016948 50 C 8 S -0.003550 0.000277 -0.054993 0.012447 0.059068 51 C 8 S -0.001289 -0.000467 0.067858 -0.006651 -0.079829 52 C 8 X 0.006681 -0.000087 0.027793 -0.099452 -0.114964 53 C 8 Y -0.048624 -0.013152 -0.152218 -0.018983 0.009121 54 C 8 Z 0.004348 -0.157110 0.012933 0.001175 -0.000454 55 C 8 S 0.140433 -0.003099 0.929866 -0.335038 -0.956208 56 C 8 X 0.002599 -0.001870 0.251931 -0.252176 -0.553190 57 C 8 Y -0.129423 -0.042937 -0.469262 0.079490 0.140758 58 C 8 Z 0.011350 -0.519216 0.039422 -0.008109 -0.010502 59 H 9 S -0.057061 0.000199 0.039442 -0.030681 0.010708 60 H 9 S -1.135912 -0.002108 0.533842 0.723223 -0.732062 61 H 10 S 0.025704 -0.000241 0.035752 0.006303 -0.013128 62 H 10 S 0.703192 -0.005544 0.403144 1.512402 -0.302328 63 H 11 S -0.025487 -0.000089 -0.031131 -0.033272 -0.011669 64 H 11 S -0.886797 -0.001983 -1.221894 0.988372 -0.252166 65 H 12 S 0.022933 0.000263 0.033049 -0.013382 0.030773 66 H 12 S 0.235248 0.001864 0.429517 0.997549 0.943560 67 H 13 S 0.001937 0.000156 -0.015247 0.043252 0.036496 68 H 13 S 0.040823 0.002621 -0.311745 0.546183 0.990735 69 H 14 S -0.003449 0.000104 -0.018314 -0.032537 0.003464 70 H 14 S -0.224166 0.003391 -1.106090 0.036506 0.564332 31 32 0.1560 0.1796 A A 1 H 1 S -0.040681 -0.026421 2 H 1 S -0.966430 -0.162872 3 N 2 S -0.013922 0.028215 4 N 2 S 0.028949 -0.038560 5 N 2 X -0.089234 -0.020631 6 N 2 Y -0.120997 -0.052820 7 N 2 Z 0.010483 0.004450 8 N 2 S 0.066814 -0.503000 9 N 2 X -0.340518 -0.255872 10 N 2 Y -0.482134 -0.204408 11 N 2 Z 0.041736 0.017536 12 H 3 S 0.032181 0.042179 13 H 3 S 0.491795 0.523832 14 C 4 S 0.075721 -0.031045 15 C 4 S -0.112618 0.039731 16 C 4 X -0.070380 -0.039691 17 C 4 Y 0.092069 0.013431 18 C 4 Z -0.007934 -0.001025 19 C 4 S -1.423789 0.905031 20 C 4 X -0.601742 0.060549 21 C 4 Y 0.454654 0.155127 22 C 4 Z -0.039020 -0.012887 23 C 5 S -0.062421 -0.042377 24 C 5 S 0.080396 0.059205 25 C 5 X -0.093357 0.030264 26 C 5 Y 0.010250 0.118563 27 C 5 Z -0.001388 -0.010817 28 C 5 S 1.029235 0.715886 29 C 5 X -0.506262 0.548074 30 C 5 Y -0.098164 0.576851 31 C 5 Z 0.006651 -0.051297 32 C 6 S -0.033121 0.049191 33 C 6 S 0.026025 -0.065854 34 C 6 X -0.002803 0.017210 35 C 6 Y -0.090190 0.076585 36 C 6 Z 0.008414 -0.006781 37 C 6 S 0.879791 -0.980543 38 C 6 X 0.153637 0.138165 39 C 6 Y -0.135364 0.071123 40 C 6 Z 0.013898 -0.005523 41 C 7 S 0.006628 0.047974 42 C 7 S -0.002261 -0.064089 43 C 7 X 0.011705 -0.043445 44 C 7 Y -0.060951 -0.060068 45 C 7 Z 0.004550 0.005118 46 C 7 S -0.166983 -0.818604 47 C 7 X 0.529679 -0.302378 48 C 7 Y -0.122323 -0.097269 49 C 7 Z 0.008881 0.008432 50 C 8 S 0.048501 -0.075090 51 C 8 S -0.061240 0.080355 52 C 8 X -0.072760 -0.015431 53 C 8 Y -0.091259 -0.166658 54 C 8 Z 0.008146 0.013956 55 C 8 S -1.021438 1.447052 56 C 8 X -0.225714 -0.297274 57 C 8 Y -0.422693 -0.565608 58 C 8 Z 0.037335 0.047598 59 H 9 S 0.043988 -0.027852 60 H 9 S 1.286887 -0.215998 61 H 10 S -0.030490 -0.063253 62 H 10 S -0.546361 -1.127448 63 H 11 S -0.061712 0.070426 64 H 11 S -0.701790 0.742056 65 H 12 S 0.054686 0.047692 66 H 12 S 0.409117 0.670838 67 H 13 S 0.014542 0.025404 68 H 13 S 0.942852 0.041764 69 H 14 S 0.013243 -0.063848 70 H 14 S -0.060487 -1.516740 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -731.2652593470 TWO ELECTRON ENERGY = 278.0428792332 NUCLEAR REPULSION ENERGY = 205.1129158847 ------------------ TOTAL ENERGY = -248.1094642290 ELECTRON-ELECTRON POTENTIAL ENERGY = 278.0428792332 NUCLEUS-ELECTRON POTENTIAL ENERGY = -979.6265616785 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 205.1129158847 ------------------ TOTAL POTENTIAL ENERGY = -496.4707665606 TOTAL KINETIC ENERGY = 248.3613023316 VIRIAL RATIO (V/T) = 1.9989860010 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000272 0.000012 0.000000 0.000000 0.000000 2 1.997370 0.000425 0.000000 -0.000013 0.000000 3 0.000321 -0.000006 0.000000 0.000000 0.000000 4 0.002096 1.997420 0.000003 0.001717 0.000000 5 -0.000077 0.001710 0.002246 1.995665 0.000005 6 0.000002 0.000012 1.995891 0.002361 0.000061 7 0.000000 0.000001 0.001489 -0.000012 0.006975 8 0.000000 0.000000 0.000011 0.000000 1.991929 9 0.000016 0.000424 -0.000002 -0.000008 0.000000 10 0.000000 0.000004 -0.000013 0.000306 0.000000 11 0.000000 -0.000002 0.000385 -0.000015 -0.000004 12 0.000000 0.000000 -0.000010 -0.000001 -0.000005 13 0.000000 0.000000 0.000000 0.000000 0.000511 14 0.000000 0.000000 0.000000 0.000000 0.000529 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000000 0.065128 0.011097 0.020541 0.057625 2 0.000000 1.442593 0.076251 0.110536 0.380106 3 0.000000 0.059636 0.006556 0.012614 0.062729 4 0.000000 0.337493 0.151290 0.263515 0.392602 5 -0.000012 0.082991 0.523191 0.279953 0.182916 6 0.001631 0.004601 0.655041 0.165449 0.317818 7 1.990832 -0.001504 0.354126 0.500011 0.148226 8 0.007262 0.000125 0.132772 0.538539 0.291908 9 0.000000 0.006007 0.006722 0.015309 0.066409 10 -0.000002 0.002192 0.020369 0.010663 0.001061 11 -0.000012 0.000772 0.036289 0.000179 0.027981 12 0.000310 -0.000023 0.016003 0.022618 0.000350 13 0.000005 0.000002 0.003183 0.030655 0.041501 14 -0.000016 -0.000015 0.007108 0.029420 0.028769 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.003688 0.147409 0.131998 0.002325 0.077286 2 0.444111 0.477012 0.455548 0.430052 0.194859 3 0.132482 0.003935 0.052181 0.109326 0.032918 4 0.404754 0.218661 0.040578 0.486653 0.136699 5 0.276178 0.096605 0.167380 0.273719 0.369419 6 0.182308 0.217560 0.417090 0.060278 0.266786 7 0.094664 0.257782 0.219012 0.119465 0.253420 8 0.150475 0.263656 0.069276 0.190493 0.323504 9 0.121576 0.051404 0.008791 0.105978 0.020788 10 0.085461 0.018868 0.079816 0.072401 0.074246 11 0.041545 0.031467 0.211612 0.001164 0.010363 12 0.001128 0.071236 0.111271 0.043722 0.083922 13 0.039205 0.063671 -0.000015 0.034074 0.143774 14 0.022425 0.080734 0.035460 0.070349 0.012017 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.017620 0.022175 0.000000 0.002302 0.001115 2 0.137654 0.042961 1.155120 0.020871 0.002155 3 0.061021 0.011301 0.000003 0.014087 0.000465 4 0.289244 0.184906 0.568174 0.137881 0.024023 5 0.080503 0.214322 0.198882 0.536651 0.034375 6 0.342096 0.171460 0.065028 0.275620 0.282623 7 0.231347 0.503297 0.010193 0.004430 0.444189 8 0.345396 0.517137 0.002429 0.259608 0.414469 9 0.181397 0.028925 0.000018 0.092032 0.002713 10 0.023194 0.020353 0.000060 0.301599 0.033160 11 0.102369 0.010630 0.000043 0.172402 0.104019 12 0.017428 0.103080 0.000002 0.000824 0.283612 13 0.006403 0.128732 0.000035 0.107784 0.159724 14 0.164329 0.040721 0.000014 0.073910 0.213359 21 22 2.000000 2.000000 1 0.000000 0.000000 2 0.273551 0.210135 3 0.000000 0.000000 4 0.000611 0.066995 5 0.360564 0.607718 6 0.576999 0.059451 7 0.541576 0.520708 8 0.246699 0.534992 9 0.000000 0.000000 10 0.000000 0.000000 11 0.000000 0.000000 12 0.000000 0.000000 13 0.000000 0.000000 14 0.000000 0.000000 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 H 1 S 0.49733 0.47585 2 H 1 S 0.06326 0.23408 3 N 2 S 1.99767 1.99188 4 N 2 S 0.76452 0.67806 5 N 2 X 0.82420 0.76944 6 N 2 Y 0.83261 0.77440 7 N 2 Z 0.90391 0.87548 8 N 2 S 0.89278 0.50329 9 N 2 X 0.39180 0.45952 10 N 2 Y 0.51088 0.50950 11 N 2 Z 0.73293 0.73274 12 H 3 S 0.49643 0.47535 13 H 3 S 0.06314 0.23849 14 C 4 S 1.99772 1.98880 15 C 4 S 0.75072 0.57578 16 C 4 X 0.77362 0.71429 17 C 4 Y 0.79974 0.72696 18 C 4 Z 0.36987 0.32787 19 C 4 S 0.37334 0.38349 20 C 4 X 0.06126 0.32439 21 C 4 Y 0.30942 0.41701 22 C 4 Z 0.26962 0.34354 23 C 5 S 1.99762 1.98897 24 C 5 S 0.68449 0.54337 25 C 5 X 0.72985 0.68080 26 C 5 Y 0.73808 0.67786 27 C 5 Z 0.62064 0.58357 28 C 5 S 0.49269 0.39464 29 C 5 X 0.15224 0.34842 30 C 5 Y 0.32363 0.44292 31 C 5 Z 0.54566 0.57079 32 C 6 S 1.99788 1.98972 33 C 6 S 0.73645 0.57809 34 C 6 X 0.80618 0.74363 35 C 6 Y 0.76770 0.69911 36 C 6 Z 0.37191 0.33467 37 C 6 S 0.49996 0.39707 38 C 6 X 0.19738 0.36140 39 C 6 Y 0.35002 0.43698 40 C 6 Z 0.33270 0.37968 41 C 7 S 1.99767 1.98934 42 C 7 S 0.69215 0.54808 43 C 7 X 0.73909 0.68614 44 C 7 Y 0.74772 0.68460 45 C 7 Z 0.56796 0.52710 46 C 7 S 0.49585 0.39897 47 C 7 X 0.13325 0.36029 48 C 7 Y 0.32205 0.44157 49 C 7 Z 0.50448 0.53118 50 C 8 S 1.99776 1.99058 51 C 8 S 0.71544 0.58160 52 C 8 X 0.79228 0.72512 53 C 8 Y 0.76314 0.69078 54 C 8 Z 0.41146 0.38173 55 C 8 S 0.60893 0.43720 56 C 8 X 0.26509 0.40810 57 C 8 Y 0.35160 0.44971 58 C 8 Z 0.37499 0.41879 59 H 9 S 0.53627 0.51284 60 H 9 S 0.17223 0.31925 61 H 10 S 0.52865 0.50423 62 H 10 S 0.21509 0.34160 63 H 11 S 0.53936 0.51439 64 H 11 S 0.21183 0.33668 65 H 12 S 0.53364 0.51034 66 H 12 S 0.22183 0.34100 67 H 13 S 0.53431 0.50435 68 H 13 S 0.22493 0.33638 69 H 14 S 0.53720 0.50831 70 H 14 S 0.24191 0.34788 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 0.2664132 2 0.3242317 7.0077045 3 -0.0097075 0.3252623 0.2697064 4 -0.0205108 0.2811041 -0.0313992 4.7153622 5 0.0015467 -0.0512346 0.0021137 0.4384449 5.1063908 6 -0.0000789 0.0003052 0.0002510 -0.0326728 0.5216242 7 0.0000010 -0.0001032 0.0000006 0.0022717 -0.0476830 8 0.0000000 0.0000015 0.0000000 -0.0002242 0.0020853 9 -0.0013026 -0.0360464 0.0017012 0.3878446 -0.0311623 10 -0.0000009 -0.0000815 0.0016299 -0.0370441 0.3903516 11 0.0000007 0.0001553 0.0000097 0.0019208 -0.0484180 12 0.0000000 -0.0000019 0.0000007 0.0002137 0.0007075 13 0.0000000 0.0000000 0.0000000 0.0000014 -0.0001069 14 0.0000000 0.0000000 0.0000000 0.0000038 0.0002433 6 7 8 9 10 6 4.8850317 7 0.3943885 5.0363729 8 -0.0467666 0.5366897 5.0237688 9 0.0041696 0.0001534 0.0000013 0.3797235 10 -0.0188255 -0.0008405 0.0002440 0.0012200 0.4040819 11 0.3907848 -0.0297912 0.0020080 0.0021901 0.0016996 12 -0.0407965 0.3953420 -0.0215350 0.0000056 0.0013017 13 0.0023161 -0.0314560 0.3859879 0.0000001 -0.0000017 14 0.0004324 -0.0551190 0.3984192 0.0000011 0.0000049 11 12 13 14 11 0.4270941 12 0.0016065 0.4182322 13 0.0000825 -0.0014147 0.4197771 14 0.0018450 0.0018053 -0.0159425 0.4474213 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.560593 0.439407 0.709925 0.290075 2 N 7.851297 -0.851297 7.294316 -0.294316 3 H 0.559569 0.440431 0.713843 0.286157 4 C 5.705316 0.294684 5.802118 0.197882 5 C 6.284903 -0.284903 6.231322 -0.231322 6 C 6.060163 -0.060163 5.920342 0.079658 7 C 6.200227 -0.200227 6.167269 -0.167269 8 C 6.280680 -0.280680 6.083619 -0.083619 9 H 0.708499 0.291501 0.832090 0.167910 10 H 0.743739 0.256261 0.845828 0.154172 11 H 0.751188 0.248812 0.851069 0.148931 12 H 0.755467 0.244533 0.851334 0.148666 13 H 0.759243 0.240757 0.840730 0.159270 14 H 0.779115 0.220885 0.856195 0.143805 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.996 0.794 2 3 0.997 0.792 2 4 1.303 1.237 2 6 3.617 0.054 4 5 1.406 1.249 4 6 2.400 0.069 4 9 1.075 0.910 5 6 1.360 1.557 5 8 3.685 0.061 5 10 1.073 0.926 6 7 1.438 1.129 6 11 1.078 0.930 7 8 1.336 1.744 7 12 1.073 0.934 8 13 1.072 0.937 8 14 1.074 0.950 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 H 0.790 0.790 0.000 2 N 2.898 2.898 0.000 3 H 0.787 0.787 0.000 4 C 3.466 3.466 0.000 5 C 3.769 3.769 0.000 6 C 3.755 3.755 0.000 7 C 3.754 3.754 0.000 8 C 3.757 3.757 0.000 9 H 0.892 0.892 0.000 10 H 0.912 0.912 0.000 11 H 0.910 0.910 0.000 12 H 0.917 0.917 0.000 13 H 0.922 0.922 0.000 14 H 0.925 0.925 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 1.00 (A.U.) DX DY DZ /D/ (DEBYE) -3.720417 -1.078831 0.091949 3.874769 ----------------------- ELECTROSTATIC POTENTIAL ----------------------- MERZ-KOLLMAN RADII USED FOR CHARGE FITTING NUMBER OF POINTS SELECTED FOR FITTING = 727 NET CHARGES: ------------------------------------- ATOM CHARGE E.S.D. ------------------------------------- H 0.4611 0.0036 N -0.8434 0.0114 H 0.4703 0.0035 C 0.5423 0.0125 C -0.5439 0.0124 C 0.2023 0.0124 C -0.2285 0.0120 C -0.1814 0.0101 H 0.1403 0.0038 H 0.2662 0.0037 H 0.1403 0.0038 H 0.1902 0.0037 H 0.1984 0.0031 H 0.1860 0.0032 ------------------------------------- RMS DEVIATION IS 0.602 KCAL/MOLE RELATIVE RMS DEVIATION IS 0.722 % MULTIPOLE MOMENTS: --------------------------------------------------------- STATUS ACTUAL VALUE QUANTITY FITTED VALUE --------------------------------------------------------- FIXED 1.0000 TOTAL CHARGE 1.0000 3.8748 D DIPOLE MOMENT 3.8749 D FREE -3.7204 D DX -3.7204 D FREE -1.0788 D DY -1.0791 D FREE 0.0919 D DZ 0.0919 D FREE 0.0000 BU QXX 37.2155 BU FREE 0.0000 BU QYY -9.7723 BU FREE 0.0000 BU QZZ -27.4432 BU FREE 0.0000 BU QXY -1.1018 BU FREE 0.0000 BU QXZ 0.1211 BU FREE 0.0000 BU QYZ -1.5488 BU --------------------------------------------------------- ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 1.90 TOTAL CPU TIME = 361.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 438.7 SECONDS, CPU UTILIZATION IS 82.49% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -248.1094642290 1.577709200E-05 2.041633649E-06 3.590454829E-06-1.800891983E-05 5.830785637E-05 4.055836053E-06 4.894834699E-06-2.484872664E-05 1.318913093E-05 9.022159792E-06 -2.960325565E-05-2.112393577E-05-9.788250760E-05 4.160100819E-05 4.345544567E-05 2.185589597E-05-2.558543922E-05 2.627788096E-05-3.787070766E-06 5.526690339E-06 -3.565507661E-05-1.975017696E-05-4.774944347E-05 8.762438261E-05 3.226744028E-05 -4.957899378E-06-1.952585281E-06 1.543992453E-05-9.250124697E-07-6.552740532E-05 1.739001055E-05-1.053861790E-05-2.030284767E-06 1.118216358E-05 1.075810410E-05 1.706564427E-05-6.379802374E-06 2.385260050E-05-1.752703961E-05 1.797895611E-05 2.120501572E-06-5.144244795E-05 -3.720417093E+00-1.078831401E+00 9.194875919E-02 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 361.9 ( 6.0 MIN) TOTAL WALL CLOCK TIME= 438.7 SECONDS, CPU UTILIZATION IS 82.49% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Tue Jun 3 09:15:09 2003 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. unset echo ----- accounting info ----- Tue Jun 3 09:15:12 CDT 2003 Files used on the master node ehlnx1 were: -rw-r--r-- 1 markusd stdt 1021 Jun 3 09:07 .//ret_analogue.F05 -rw-r--r-- 1 markusd stdt 769416 Jun 3 09:15 .//ret_analogue.F10 -rw-r--r-- 1 markusd stdt 827759 Jun 3 2003 .//ret_analogue.dat -rw-r--r-- 1 markusd stdt 1021 Jun 3 09:07 .//ret_analogue.inp -rw-r--r-- 1 markusd stdt 566009 Jun 3 2003 .//ret_analogue.log 361.030u 0.990s 7:23.52 81.6% 0+0k 0+0io 3445pf+0w