----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:36 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192662716 480336084 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam25.inp to your run's scratch directory... cp tests/standard/exam25.inp /mnt/disk2/nikita/scr/exam25.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam25 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam25 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * **************** 64 BIT INTEL VERSION **************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:28:36 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM25. INPUT CARD>! Illustration of coordinate systems for geometry searches. INPUT CARD>! Arbitrary molecule, chosen to illustrate ring, methyl on INPUT CARD>! ring, methine H10, imino in ring, methylene in ring. INPUT CARD>! INPUT CARD>! H8 H9 INPUT CARD>! \| INPUT CARD>! H7-C6 O1---O5 H13 INPUT CARD>! \ / \ / INPUT CARD>! C2 C4 INPUT CARD>! / \ / \ INPUT CARD>! H10 N3 H12 INPUT CARD>! | INPUT CARD>! H11 INPUT CARD>! INPUT CARD>! The initial AM1 energy is -48.6594935, RMS=0.0200113 INPUT CARD>! final E final RMS #steps INPUT CARD>! Cartesians -48.7022572 0.0000259 44 INPUT CARD>! dangling Z-mat the OO bond crashes on 1st step INPUT CARD>! good Z-matrix -48.7022550 0.0000137 27 INPUT CARD>! deloc. coords. -48.7022538 0.0000249 23 INPUT CARD>! nat. internals -48.7022570 0.0000207 15 INPUT CARD>! INPUT CARD>! Note that the delocalized coordinates have very easy INPUT CARD>! input compared to the natural internals, and take many INPUT CARD>! fewer steps to converge than Cartesian coordinates. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=optimize coord=zmt $end INPUT CARD> $system timlim=1 $end INPUT CARD> $statpt hess=guess nstep=100 nprt=-1 npun=-2 $end INPUT CARD> $basis gbasis=am1 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $data INPUT CARD>Illustration of coordinate systems INPUT CARD>C1 INPUT CARD>O INPUT CARD>C 1 rCOa INPUT CARD>N 2 rCNa 1 aNCO INPUT CARD>C 3 rCNb 2 aCNC 1 wCNCO INPUT CARD>O 4 rCOb 3 aOCN 2 wOCNC INPUT CARD>C 2 rCC 1 aCCO 5 wCCOO INPUT CARD>H 6 rCH1 2 aHCC1 1 wHCCO1 INPUT CARD>H 6 rCH2 2 aHCC2 1 wHCCO2 INPUT CARD>H 6 rCH3 2 aHCC3 1 wHCCO3 INPUT CARD>H 2 rCHa 1 aHCOa 5 wHCOOa INPUT CARD>H 3 rNH 2 aHNC 1 wHNCO INPUT CARD>H 4 rCHb 5 aHCOb 1 wHCOOb INPUT CARD>H 4 rCHc 5 aHCOc 1 wHCOOc INPUT CARD> INPUT CARD>rCOa=1.43 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=AM1 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Illustration of coordinate systems THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS O C 1 1.4300000 N 2 1.4700000 1 106.0000 C 3 1.4700000 2 104.0000 1 30.0000 0 O 4 1.4300000 3 106.0000 2 -30.0000 0 C 2 1.5400000 1 110.0000 5 -150.0000 0 H 6 1.0900000 2 109.0000 1 60.0000 0 H 6 1.0900000 2 109.0000 1 -60.0000 0 H 6 1.0900000 2 109.0000 1 180.0000 0 H 2 1.0900000 1 110.0000 5 100.0000 0 H 3 1.0100000 2 110.0000 1 170.0000 0 H 4 1.0900000 5 110.0000 1 150.0000 0 H 4 1.0900000 5 110.0000 1 -100.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 69.467 IYY= 158.001 IZZ= 212.581 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 -0.1092773190 -2.1004285464 -0.1006123173 C 6.0 -1.4280145672 0.1994111187 -0.6241951572 N 7.0 0.2251118058 2.2486512703 0.2615253747 C 6.0 2.7892380104 1.2279963239 -0.0550708216 O 8.0 2.5705028329 -1.4468318820 0.2610278906 C 6.0 -4.1678104934 0.0174163222 0.3399273926 H 1.0 -4.1427951325 -0.3110393098 2.3732184771 H 1.0 -5.1114496821 -1.5462272768 -0.6126193423 H 1.0 -5.1432180239 1.7837018571 -0.0743153666 H 1.0 -1.7484354907 0.3821033017 -2.6507033618 H 1.0 -0.4502717568 3.9334344692 -0.3285638709 H 1.0 4.3362254267 1.9494622193 1.0977944788 H 1.0 3.4882904968 1.6593374193 -1.9439996148 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4300000 * 2.3161681 * 2.3356973 * 1.4721397 * 2 C 1.4300000 * 0.0000000 1.4700000 * 2.3167516 * 2.3356973 * 3 N 2.3161681 * 1.4700000 * 0.0000000 1.4700000 * 2.3161681 * 4 C 2.3356973 * 2.3167516 * 1.4700000 * 0.0000000 1.4300000 * 5 O 1.4721397 * 2.3356973 * 2.3161681 * 1.4300000 * 0.0000000 6 C 2.4336996 * 1.5400000 * 2.6076318 * 3.7426733 3.6492178 7 H 2.6769789 * 2.1570112 * 2.9027615 * 3.9712383 3.7723971 8 H 2.6769789 * 2.1570112 * 3.4959405 4.4409305 4.0916570 9 H 3.3646569 2.1570112 * 2.8569658 * 4.2079754 4.4290047 10 H 2.0734545 * 1.0900000 * 2.1074258 * 2.8023083 * 2.9213465 * 11 H 3.2003519 2.0485592 * 1.0100000 * 2.2381519 * 3.2800438 12 H 3.2448659 3.3154714 2.2256993 * 1.0900000 * 2.0734545 * 13 H 2.9213465 * 2.8023083 * 2.1074258 * 1.0900000 * 2.0734545 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4336996 * 2.6769789 * 2.6769789 * 3.3646569 2.0734545 * 2 C 1.5400000 * 2.1570112 * 2.1570112 * 2.1570112 * 1.0900000 * 3 N 2.6076318 * 2.9027615 * 3.4959405 2.8569658 * 2.1074258 * 4 C 3.7426733 3.9712383 4.4409305 4.2079754 2.8023083 * 5 O 3.6492178 3.7723971 4.0916570 4.4290047 2.9213465 * 6 C 0.0000000 1.0900000 * 1.0900000 * 1.0900000 * 2.0447237 * 7 H 1.0900000 * 0.0000000 1.7850780 * 1.7850780 * 2.9677926 * 8 H 1.0900000 * 1.7850780 * 0.0000000 1.7850780 * 2.3176580 * 9 H 1.0900000 * 1.7850780 * 1.7850780 * 0.0000000 2.3740428 * 10 H 2.0447237 * 2.9677926 * 2.3176580 * 2.3740428 * 0.0000000 11 H 2.8791412 * 3.3025881 3.8098542 2.7348655 * 2.3481112 * 12 H 4.6322144 4.6924138 5.4070399 5.0552678 3.8717173 13 H 4.3162218 4.7553643 4.9074949 4.6739901 2.8768003 * 11 H 12 H 13 H 1 O 3.2003519 3.2448659 2.9213465 * 2 C 2.0485592 * 3.3154714 2.8023083 * 3 N 1.0100000 * 2.2256993 * 2.1074258 * 4 C 2.2381519 * 1.0900000 * 1.0900000 * 5 O 3.2800438 2.0734545 * 2.0734545 * 6 C 2.8791412 * 4.6322144 4.3162218 7 H 3.3025881 4.6924138 4.7553643 8 H 3.8098542 5.4070399 4.9074949 9 H 2.7348655 * 5.0552678 4.6739901 10 H 2.3481112 * 3.8717173 2.8768003 * 11 H 0.0000000 2.8438637 * 2.5539819 * 12 H 2.8438637 * 0.0000000 1.6780575 * 13 H 2.5539819 * 1.6780575 * 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 13 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 31 NUMBER OF ELECTRONS = 36 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 18 NUMBER OF OCCUPIED ORBITALS (BETA ) = 18 TOTAL NUMBER OF ATOMS = 13 THE NUCLEAR REPULSION ENERGY IS 259.0117825737 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) THERE ARE 6 HEAVY AND 7 LIGHT ATOMS, YIELDING A TOTAL OF 1941 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 44 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 31 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 2 3 3 1 3 4 4 1 4 5 5 1 5 1 6 2 5 1 2 7 2 1 2 3 8 2 2 3 4 9 2 3 4 5 10 2 4 5 1 11 3 5 1 2 3 12 3 1 2 3 4 13 3 2 3 4 5 14 3 3 4 5 1 15 3 4 5 1 2 16 1 2 6 17 2 6 2 1 18 2 6 2 3 19 4 6 2 1 3 20 1 6 7 21 1 6 8 22 1 6 9 23 2 7 6 8 24 2 8 6 9 25 2 9 6 7 26 2 9 6 2 27 2 7 6 2 28 2 8 6 2 29 3 7 6 2 1 30 1 10 2 31 2 10 2 1 32 2 10 2 3 33 2 10 2 6 34 1 11 3 35 2 11 3 2 36 2 11 3 4 37 4 11 3 2 4 38 1 12 4 39 1 13 4 40 2 12 4 13 41 2 12 4 3 42 2 13 4 3 43 2 12 4 5 44 2 13 4 5 INDEP./SYM. INTERNAL COORDINATES -------------------------------- CRD 1= 1.0000 ( 1) CRD 2= 1.0000 ( 2) CRD 3= 1.0000 ( 3) CRD 4= 1.0000 ( 4) CRD 5= 1.0000 ( 5) CRD 6= 0.6325 ( 6) -0.5117 ( 7) 0.1954 ( 8) 0.1954 ( 9) -0.5117 ( 10) CRD 7= -0.3717 ( 7) 0.6015 ( 8) -0.6015 ( 9) 0.3717 ( 10) CRD 8= 0.1954 ( 11) -0.5117 ( 12) 0.6325 ( 13) -0.5117 ( 14) 0.1954 ( 15) CRD 9= -0.6015 ( 11) 0.3717 ( 12) -0.3717 ( 14) 0.6015 ( 15) CRD 10= 1.0000 ( 16) CRD 11= 0.7071 ( 17) -0.7071 ( 18) CRD 12= 1.0000 ( 19) CRD 13= 1.0000 ( 20) CRD 14= 1.0000 ( 21) CRD 15= 1.0000 ( 22) CRD 16= 0.4082 ( 23) 0.4082 ( 24) 0.4082 ( 25) -0.4082 ( 26) -0.4082 ( 27) -0.4082 ( 28) CRD 17= 0.8165 ( 23) -0.4082 ( 24) -0.4082 ( 25) CRD 18= 0.7071 ( 24) -0.7071 ( 25) CRD 19= 0.8165 ( 26) -0.4082 ( 27) -0.4082 ( 28) CRD 20= 0.7071 ( 27) -0.7071 ( 28) CRD 21= 1.0000 ( 29) CRD 22= 1.0000 ( 30) CRD 23= 0.8165 ( 31) -0.4082 ( 32) -0.4082 ( 33) CRD 24= 0.7071 ( 32) -0.7071 ( 33) CRD 25= 1.0000 ( 34) CRD 26= 0.7071 ( 35) -0.7071 ( 36) CRD 27= 1.0000 ( 37) CRD 28= 1.0000 ( 38) CRD 29= 1.0000 ( 39) CRD 30= 0.8944 ( 40) 0.2236 ( 41) 0.2236 ( 42) 0.2236 ( 43) 0.2236 ( 44) CRD 31= 0.5000 ( 41) -0.5000 ( 42) 0.5000 ( 43) -0.5000 ( 44) CRD 32= 0.5000 ( 41) 0.5000 ( 42) -0.5000 ( 43) -0.5000 ( 44) CRD 33= 0.5000 ( 41) -0.5000 ( 42) -0.5000 ( 43) 0.5000 ( 44) THE DETERMINANT OF THE G MATRIX IS 10**( -20) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7023082 1.4300000 2 STRETCH 2 3 2.7778972 1.4700000 3 STRETCH 3 4 2.7778972 1.4700000 4 STRETCH 4 5 2.7023082 1.4300000 5 STRETCH 5 1 2.7819407 1.4721397 6 BEND 5 1 2 1.8705856 107.1766578 7 BEND 1 2 3 1.8500490 106.0000000 8 BEND 2 3 4 1.8151424 104.0000000 9 BEND 3 4 5 1.8500490 106.0000000 10 BEND 4 5 1 1.8705856 107.1766578 11 TORSION 5 1 2 3 -0.3280539 -18.7961036 12 TORSION 1 2 3 4 0.5235988 30.0000000 13 TORSION 2 3 4 5 -0.5235988 -30.0000000 14 TORSION 3 4 5 1 0.3280539 18.7961036 15 TORSION 4 5 1 2 0.0000000 0.0000000 16 STRETCH 2 6 2.9101780 1.5400000 17 BEND 6 2 1 1.9198622 110.0000000 18 BEND 6 2 3 2.0952736 120.0503361 19 PLA.BEND 6 2 1 3 0.7852424 44.9910764 20 STRETCH 6 7 2.0598013 1.0900000 21 STRETCH 6 8 2.0598013 1.0900000 22 STRETCH 6 9 2.0598013 1.0900000 23 BEND 7 6 8 1.9187854 109.9383027 24 BEND 8 6 9 1.9187854 109.9383027 25 BEND 9 6 7 1.9187854 109.9383027 26 BEND 9 6 2 1.9024089 109.0000000 27 BEND 7 6 2 1.9024089 109.0000000 28 BEND 8 6 2 1.9024089 109.0000000 29 TORSION 7 6 2 1 1.0471976 60.0000000 30 STRETCH 10 2 2.0598013 1.0900000 31 BEND 10 2 1 1.9198622 110.0000000 32 BEND 10 2 3 1.9186025 109.9278262 33 BEND 10 2 6 1.7569024 100.6630918 34 STRETCH 11 3 1.9086232 1.0100000 35 BEND 11 3 2 1.9198622 110.0000000 36 BEND 11 3 4 2.2340978 128.0043745 37 PLA.BEND 11 3 2 4 -0.6485391 -37.1585541 38 STRETCH 12 4 2.0598013 1.0900000 39 STRETCH 13 4 2.0598013 1.0900000 40 BEND 12 4 13 1.7569024 100.6630918 41 BEND 12 4 3 2.0952736 120.0503361 42 BEND 13 4 3 1.9186025 109.9278262 43 BEND 12 4 5 1.9198622 110.0000000 44 BEND 13 4 5 1.9198622 110.0000000 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 31 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3601 2 0.3601 3 0.3601 4 0.3601 5 0.2679 6 0.2233 7 0.2393 8 0.2410 9 0.2393 10 0.2233 11 0.2500 12 0.2500 13 0.2500 14 0.2500 15 0.2500 16 0.3601 17 0.2422 18 0.2440 19 0.2500 20 0.3464 21 0.3464 22 0.3464 23 0.2034 24 0.2034 25 0.2034 26 0.2235 27 0.2235 28 0.2235 29 0.2500 30 0.3464 31 0.2194 32 0.2209 33 0.2235 34 0.3532 35 0.2178 36 0.2178 37 0.2500 38 0.3464 39 0.3464 40 0.2034 41 0.2209 42 0.2209 43 0.2194 44 0.2194 TRANSFORMING HESSIAN TO SYMMETRY COORDINATES PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = -1 NPUN = -2 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -0.0578270711 -1.1114990004 -0.0532417493 C 6.0 -0.7556728205 0.1055238273 -0.3303098763 N 7.0 0.1191240462 1.1899350937 0.1383932784 C 6.0 1.4760012978 0.6498277168 -0.0291422259 O 8.0 1.3602516183 -0.7656305154 0.1381300211 C 6.0 -2.2055104923 0.0092163215 0.1798818425 H 1.0 -2.1922729324 -0.1645949263 1.2558532256 H 1.0 -2.7048628824 -0.8182282970 -0.3241842184 H 1.0 -2.7216739662 0.9438944422 -0.0393260013 H 1.0 -0.9252322835 0.2022003741 -1.4026919135 H 1.0 -0.2382735696 2.0814840325 -0.1738685254 H 1.0 2.2946318434 1.0316110547 0.5809278625 H 1.0 1.8459239697 0.8780836111 -1.0287203687 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7023082 1.4300000 2 STRETCH 2 3 2.7778972 1.4700000 3 STRETCH 3 4 2.7778972 1.4700000 4 STRETCH 4 5 2.7023082 1.4300000 5 STRETCH 5 1 2.7819407 1.4721397 6 BEND 5 1 2 1.8705856 107.1766578 7 BEND 1 2 3 1.8500490 106.0000000 8 BEND 2 3 4 1.8151424 104.0000000 9 BEND 3 4 5 1.8500490 106.0000000 10 BEND 4 5 1 1.8705856 107.1766578 11 TORSION 5 1 2 3 -0.3280539 -18.7961036 12 TORSION 1 2 3 4 0.5235988 30.0000000 13 TORSION 2 3 4 5 -0.5235988 -30.0000000 14 TORSION 3 4 5 1 0.3280539 18.7961036 15 TORSION 4 5 1 2 0.0000000 0.0000000 16 STRETCH 2 6 2.9101780 1.5400000 17 BEND 6 2 1 1.9198622 110.0000000 18 BEND 6 2 3 2.0952736 120.0503361 19 PLA.BEND 6 2 1 3 0.7852424 44.9910764 20 STRETCH 6 7 2.0598013 1.0900000 21 STRETCH 6 8 2.0598013 1.0900000 22 STRETCH 6 9 2.0598013 1.0900000 23 BEND 7 6 8 1.9187854 109.9383027 24 BEND 8 6 9 1.9187854 109.9383027 25 BEND 9 6 7 1.9187854 109.9383027 26 BEND 9 6 2 1.9024089 109.0000000 27 BEND 7 6 2 1.9024089 109.0000000 28 BEND 8 6 2 1.9024089 109.0000000 29 TORSION 7 6 2 1 1.0471976 60.0000000 30 STRETCH 10 2 2.0598013 1.0900000 31 BEND 10 2 1 1.9198622 110.0000000 32 BEND 10 2 3 1.9186025 109.9278262 33 BEND 10 2 6 1.7569024 100.6630918 34 STRETCH 11 3 1.9086232 1.0100000 35 BEND 11 3 2 1.9198622 110.0000000 36 BEND 11 3 4 2.2340978 128.0043745 37 PLA.BEND 11 3 2 4 -0.6485391 -37.1585541 38 STRETCH 12 4 2.0598013 1.0900000 39 STRETCH 13 4 2.0598013 1.0900000 40 BEND 12 4 13 1.7569024 100.6630918 41 BEND 12 4 3 2.0952736 120.0503361 42 BEND 13 4 3 1.9186025 109.9278262 43 BEND 12 4 5 1.9198622 110.0000000 44 BEND 13 4 5 1.9198622 110.0000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 18 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A 17=A 18=A 19=A 20=A 21=A 22=A 23=A 24=A 25=A 26=A 27=A 28=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.2612166286 -48.2612166286 0.282882503 0.000000000 2 1 0 -48.6256072050 -0.3643905764 0.090172955 0.000000000 3 2 0 -48.6544875153 -0.0288803104 0.032762713 0.000000000 4 3 0 -48.6582623495 -0.0037748341 0.015971933 0.000000000 5 0 0 -48.6591038302 -0.0008414808 0.023148204 0.000000000 6 1 0 -48.6594833280 -0.0003794977 0.001456536 0.000000000 7 2 0 -48.6594895187 -0.0000061907 0.000963384 0.000000000 8 3 0 -48.6594918537 -0.0000023350 0.000624688 0.000000000 9 0 0 -48.6594928013 -0.0000009477 0.001135237 0.000000000 10 1 0 -48.6594935010 -0.0000006996 0.000029537 0.000000000 11 2 0 -48.6594935031 -0.0000000021 0.000021289 0.000000000 12 3 0 -48.6594935041 -0.0000000010 0.000015329 0.000000000 13 4 0 -48.6594935046 -0.0000000005 0.000011031 0.000000000 14 5 0 -48.6594935049 -0.0000000003 0.000007934 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6594935049 AFTER 14 ITERATIONS HEAT OF FORMATION IS 19.26886 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 22.22% NSERCH= 0 ENERGY= -48.6594935 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0585104 -0.0104612 -0.0080885 2 C 6.0 0.0082858 -0.0056939 -0.0154678 3 N 7.0 0.0152298 0.0130416 -0.0132939 4 C 6.0 0.0313144 -0.0105628 0.0103112 5 O 8.0 0.0584862 0.0109710 0.0059718 6 C 6.0 -0.0310589 -0.0050033 -0.0102440 7 H 1.0 0.0029774 0.0034127 -0.0188362 8 H 1.0 0.0067961 0.0140027 0.0083280 9 H 1.0 0.0087368 -0.0153387 0.0034747 10 H 1.0 -0.0062133 0.0013076 0.0354033 11 H 1.0 -0.0261339 0.0098739 0.0000890 12 H 1.0 -0.0032081 -0.0061266 -0.0308378 13 H 1.0 -0.0067021 0.0005769 0.0331903 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4300000 -0.0054958 2 STRETCH 2 3 1.4700000 0.0095091 3 STRETCH 3 4 1.4700000 0.0285495 4 STRETCH 4 5 1.4300000 0.0036170 5 STRETCH 5 1 1.4721397 0.0579600 6 SYM.CRD. -0.2487222 -0.0043208 7 SYM.CRD. -0.7655953 -0.0023697 8 SYM.CRD. -47.6145338 -0.0113616 9 SYM.CRD. 15.4709031 0.0040931 10 STRETCH 2 6 1.5400000 0.0062730 11 SYM.CRD. -7.1066608 -0.0052686 12 PLA.BEND 6 2 1 3 44.9910764 -0.0352616 13 STRETCH 6 7 1.0900000 -0.0191018 14 STRETCH 6 8 1.0900000 -0.0175945 15 STRETCH 6 9 1.0900000 -0.0179890 16 SYM.CRD. 1.1491815 0.0018688 17 SYM.CRD. 0.0000000 0.0011994 18 SYM.CRD. 0.0000000 -0.0000538 19 SYM.CRD. 0.0000000 0.0005741 20 SYM.CRD. 0.0000000 -0.0065222 21 TORSION 7 6 2 1 60.0000000 -0.0005261 22 STRETCH 10 2 1.0900000 -0.0337485 23 SYM.CRD. 3.8412416 0.0164824 24 SYM.CRD. 6.5511565 0.0132221 25 STRETCH 11 3 1.0100000 0.0179362 26 SYM.CRD. -12.7310153 -0.0287786 27 PLA.BEND 11 3 2 4 -37.1585541 0.0130129 28 STRETCH 12 4 1.0900000 -0.0218151 29 STRETCH 13 4 1.0900000 -0.0325907 30 SYM.CRD. 190.6539824 -0.0478271 31 SYM.CRD. 5.0612549 0.0269248 32 SYM.CRD. 4.9890811 -0.0011605 33 SYM.CRD. 5.0612549 0.0135807 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0585104 RMS GRADIENT = 0.0200113 NSERCH: 0 E= -48.6594935049 GRAD. MAX= 0.0585104 R.M.S.= 0.0200113 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.398079 TRIM/QA LAMBDA FOR NON-TS MODES = -0.09102430 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 0.03593643 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005020 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -0.0279503961 -1.0985416150 -0.0733526998 C 6.0 -0.7464702273 0.1067599822 -0.3665645984 N 7.0 0.1158866899 1.1784254942 0.1130672816 C 6.0 1.4477584267 0.6494930353 -0.0079957210 O 8.0 1.3004631745 -0.7636402926 0.1434538084 C 6.0 -2.1582118127 0.0086013432 0.2219429009 H 1.0 -2.1026585534 -0.1261907784 1.3254641868 H 1.0 -2.6677610536 -0.8666871539 -0.2354273045 H 1.0 -2.7169205895 0.9394442465 -0.0176298868 H 1.0 -0.8983088816 0.1798054652 -1.4847716330 H 1.0 -0.1495857140 2.0696779780 -0.2224725832 H 1.0 2.1624889016 0.9929808079 0.7778221546 H 1.0 1.9142204173 0.8846975157 -1.0093466129 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7089708 1.4335257 2 STRETCH 2 3 2.7528924 1.4567681 3 STRETCH 3 4 2.7177309 1.4381614 4 STRETCH 4 5 2.7001127 1.4288382 5 STRETCH 5 1 2.6211028 1.3870280 6 BEND 5 1 2 1.8849417 107.9992039 7 BEND 1 2 3 1.8281021 104.7425359 8 BEND 2 3 4 1.8234162 104.4740542 9 BEND 3 4 5 1.8331457 105.0315106 10 BEND 4 5 1 1.8975409 108.7210857 11 TORSION 5 1 2 3 -0.3143828 -18.0128060 12 TORSION 1 2 3 4 0.5043403 28.8965692 13 TORSION 2 3 4 5 -0.5047645 -28.9208752 14 TORSION 3 4 5 1 0.3200469 18.3373384 15 TORSION 4 5 1 2 -0.0006264 -0.0358913 16 STRETCH 2 6 2.8962728 1.5326417 17 BEND 6 2 1 1.9063572 109.2262197 18 BEND 6 2 3 2.0555161 117.7723955 19 PLA.BEND 6 2 1 3 0.8540133 48.9313574 20 STRETCH 6 7 2.1034733 1.1131102 21 STRETCH 6 8 2.1000272 1.1112866 22 STRETCH 6 9 2.1009293 1.1117640 23 BEND 7 6 8 1.9129620 109.6046471 24 BEND 8 6 9 1.9180807 109.8979293 25 BEND 9 6 7 1.9178221 109.8831108 26 BEND 9 6 2 1.9034298 109.0584948 27 BEND 7 6 2 1.9203292 110.0267599 28 BEND 8 6 2 1.8910018 108.3464197 29 TORSION 7 6 2 1 1.0487404 60.0883975 30 STRETCH 10 2 2.1369598 1.1308305 31 BEND 10 2 1 1.9006102 108.8969458 32 BEND 10 2 3 1.9364224 110.9488325 33 BEND 10 2 6 1.8339770 105.0791440 34 STRETCH 11 3 1.8682439 0.9886322 35 BEND 11 3 2 1.9741259 113.1090831 36 BEND 11 3 4 2.1551570 123.4814031 37 PLA.BEND 11 3 2 4 -0.6802566 -38.9758309 38 STRETCH 12 4 2.1096768 1.1163930 39 STRETCH 13 4 2.1343127 1.1294297 40 BEND 12 4 13 1.8708605 107.1924087 41 BEND 12 4 3 2.0047782 114.8653281 42 BEND 13 4 3 1.9611597 112.3661756 43 BEND 12 4 5 1.8709677 107.1985517 44 BEND 13 4 5 1.9203861 110.0300170 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4335257 * 2.2891092 * 2.2885832 * 1.3870280 * 2 C 1.4335257 * 0.0000000 1.4567681 * 2.2886175 * 2.2820280 * 3 N 2.2891092 * 1.4567681 * 0.0000000 1.4381614 * 2.2750306 * 4 C 2.2885832 * 2.2886175 * 1.4381614 * 0.0000000 1.4288382 * 5 O 1.3870280 * 2.2820280 * 2.2750306 * 1.4288382 * 0.0000000 6 C 2.4188796 * 1.5326417 * 2.5596614 * 3.6696914 3.5447074 7 H 2.6845053 * 2.1809343 * 2.8449733 * 3.8710801 3.6585144 8 H 2.6549247 * 2.1578125 * 3.4716896 4.3918138 3.9876024 9 H 3.3744706 2.1674393 * 2.8458726 * 4.1747714 4.3664422 10 H 2.0937523 * 1.1308305 * 2.1398420 * 2.8116730 * 2.8940986 * 11 H 3.1740585 2.0567160 * 0.9886322 * 2.1481233 * 3.2037847 12 H 3.1459480 3.2491617 2.1598309 * 1.1163930 * 2.0569952 * 13 H 2.9293941 * 2.8456335 * 2.1401152 * 1.1294297 * 2.1030131 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4188796 * 2.6845053 * 2.6549247 * 3.3744706 2.0937523 * 2 C 1.5326417 * 2.1809343 * 2.1578125 * 2.1674393 * 1.1308305 * 3 N 2.5596614 * 2.8449733 * 3.4716896 2.8458726 * 2.1398420 * 4 C 3.6696914 3.8710801 4.3918138 4.1747714 2.8116730 * 5 O 3.5447074 3.6585144 3.9876024 4.3664422 2.8940986 * 6 C 0.0000000 1.1131102 * 1.1112866 * 1.1117640 * 2.1282718 * 7 H 1.1131102 * 0.0000000 1.8177068 * 1.8212077 * 3.0727052 8 H 1.1112866 * 1.8177068 * 0.0000000 1.8198799 * 2.4056120 * 9 H 1.1117640 * 1.8212077 * 1.8198799 * 0.0000000 2.4570113 * 10 H 2.1282718 * 3.0727052 2.4056120 * 2.4570113 * 0.0000000 11 H 2.9120647 * 3.3215119 3.8682832 2.8125784 * 2.3928233 * 12 H 4.4661459 4.4434153 5.2741212 4.9441124 3.8921803 13 H 4.3437683 4.7548452 4.9659695 4.7364508 2.9382346 * 11 H 12 H 13 H 1 O 3.1740585 3.1459480 2.9293941 * 2 C 2.0567160 * 3.2491617 2.8456335 * 3 N 0.9886322 * 2.1598309 * 2.1401152 * 4 C 2.1481233 * 1.1163930 * 1.1294297 * 5 O 3.2037847 2.0569952 * 2.1030131 * 6 C 2.9120647 * 4.4661459 4.3437683 7 H 3.3215119 4.4434153 4.7548452 8 H 3.8682832 5.2741212 4.9659695 9 H 2.8125784 * 4.9441124 4.7364508 10 H 2.3928233 * 3.8921803 2.9382346 * 11 H 0.0000000 2.7396269 * 2.5065205 * 12 H 2.7396269 * 0.0000000 1.8075770 * 13 H 2.5065205 * 1.8075770 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6731910586 -48.6731910586 0.041889787 0.000000000 2 1 0 -48.6825564554 -0.0093653968 0.017537021 0.000000000 3 2 0 -48.6839791757 -0.0014227202 0.007655280 0.000000000 4 3 0 -48.6842562622 -0.0002770865 0.003426059 0.000000000 5 0 0 -48.6843166528 -0.0000603906 0.002985208 0.000000000 6 1 0 -48.6843360716 -0.0000194188 0.000074476 0.000000000 7 2 0 -48.6843361130 -0.0000000414 0.000048786 0.000000000 8 3 0 -48.6843361255 -0.0000000125 0.000031629 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6843361255 AFTER 8 ITERATIONS HEAT OF FORMATION IS 3.67942 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% NSERCH= 1 ENERGY= -48.6843361 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0488219 -0.0003511 -0.0062698 2 C 6.0 0.0252210 -0.0065225 0.0039167 3 N 7.0 0.0183933 0.0000095 -0.0103308 4 C 6.0 -0.0124834 -0.0182298 0.0069982 5 O 8.0 0.0407480 0.0248181 0.0085303 6 C 6.0 -0.0132325 -0.0029393 -0.0053018 7 H 1.0 0.0016813 0.0003214 -0.0016179 8 H 1.0 0.0012494 0.0020064 0.0004869 9 H 1.0 0.0016560 -0.0012429 -0.0001493 10 H 1.0 -0.0045388 0.0029041 0.0054610 11 H 1.0 -0.0114978 -0.0029800 0.0038111 12 H 1.0 0.0023364 -0.0020706 -0.0079844 13 H 1.0 -0.0007109 0.0042768 0.0024499 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4335257 -0.0150014 2 STRETCH 2 3 1.4567681 -0.0061758 3 STRETCH 3 4 1.4381614 -0.0071900 4 STRETCH 4 5 1.4288382 -0.0127254 5 STRETCH 5 1 1.3870280 0.0406085 6 SYM.CRD. 0.0280521 -0.0061615 7 SYM.CRD. 1.1436831 -0.0034667 8 SYM.CRD. -45.9866381 -0.0125749 9 SYM.CRD. 14.7385078 0.0047427 10 STRETCH 2 6 1.5326417 0.0055563 11 SYM.CRD. -6.0430588 -0.0030658 12 PLA.BEND 6 2 1 3 48.9313574 -0.0172820 13 STRETCH 6 7 1.1131102 -0.0015587 14 STRETCH 6 8 1.1112866 -0.0023537 15 STRETCH 6 9 1.1117640 -0.0018407 16 SYM.CRD. 0.7977224 0.0026643 17 SYM.CRD. -0.2334142 0.0006576 18 SYM.CRD. 0.0104782 -0.0001867 19 SYM.CRD. -0.1045892 -0.0001253 20 SYM.CRD. 1.1881799 -0.0019899 21 TORSION 7 6 2 1 60.0883975 -0.0003815 22 STRETCH 10 2 1.1308305 -0.0046031 23 SYM.CRD. 0.7209318 0.0097058 24 SYM.CRD. 4.1504965 0.0050098 25 STRETCH 11 3 0.9886322 -0.0008925 26 SYM.CRD. -7.3343378 -0.0160355 27 PLA.BEND 11 3 2 4 -38.9758309 0.0093135 28 STRETCH 12 4 1.1163930 -0.0047615 29 STRETCH 13 4 1.1294297 -0.0015749 30 SYM.CRD. 195.2600986 -0.0143324 31 SYM.CRD. -0.1661564 0.0073122 32 SYM.CRD. 5.0014675 -0.0019801 33 SYM.CRD. 2.6653089 0.0093316 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0488220 RMS GRADIENT = 0.0133862 NSERCH: 1 E= -48.6843361255 GRAD. MAX= 0.0488220 R.M.S.= 0.0133862 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0248426206 PREDICTED ENERGY CHANGE WAS -0.0216619457 RATIO= 1.147 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.383724 RADIUS OF STEP TAKEN= 0.38372 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03672310 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009559 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0320544465 -1.0810248287 -0.1001824065 C 6.0 -0.7584375749 0.1169889978 -0.4174815847 N 7.0 0.0969499260 1.1987946026 0.0761710552 C 6.0 1.4343052974 0.6498479018 0.0336051978 O 8.0 1.2201040204 -0.7917310021 0.1468212406 C 6.0 -2.1031647029 0.0010911486 0.2765678785 H 1.0 -1.9803297790 -0.0705660883 1.3893852321 H 1.0 -2.6076177075 -0.9300565526 -0.0929941803 H 1.0 -2.7329283426 0.8942135071 0.0270889915 H 1.0 -0.8951199152 0.1371502046 -1.5600765953 H 1.0 -0.0304383105 2.0915743446 -0.3230841120 H 1.0 2.0046256242 0.9496259071 0.9665851709 H 1.0 2.0166752792 0.8499892205 -0.9277394448 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7778288 1.4699638 2 STRETCH 2 3 2.7680997 1.4648154 3 STRETCH 3 4 2.7330389 1.4462620 4 STRETCH 4 5 2.7623953 1.4617968 5 STRETCH 5 1 2.3573629 1.2474628 6 BEND 5 1 2 1.9453841 111.4622997 7 BEND 1 2 3 1.7876128 102.4226662 8 BEND 2 3 4 1.8232153 104.4625412 9 BEND 3 4 5 1.8095941 103.6821022 10 BEND 4 5 1 1.9314830 110.6658220 11 TORSION 5 1 2 3 -0.2824653 -16.1840678 12 TORSION 1 2 3 4 0.4439231 25.4349176 13 TORSION 2 3 4 5 -0.4507736 -25.8274244 14 TORSION 3 4 5 1 0.2932874 16.8041300 15 TORSION 4 5 1 2 -0.0034810 -0.1994456 16 STRETCH 2 6 2.8680463 1.5177049 17 BEND 6 2 1 1.8918064 108.3925196 18 BEND 6 2 3 2.0038929 114.8146041 19 PLA.BEND 6 2 1 3 0.9389975 53.8005913 20 STRETCH 6 7 2.1200213 1.1218670 21 STRETCH 6 8 2.1195996 1.1216439 22 STRETCH 6 9 2.1182720 1.1209413 23 BEND 7 6 8 1.8997392 108.8470355 24 BEND 8 6 9 1.9128661 109.5991528 25 BEND 9 6 7 1.9104626 109.4614449 26 BEND 9 6 2 1.9125745 109.5824440 27 BEND 7 6 2 1.9406493 111.1910117 28 BEND 8 6 2 1.8872592 108.1319868 29 TORSION 7 6 2 1 1.0514597 60.2442031 30 STRETCH 10 2 2.1749194 1.1509178 31 BEND 10 2 1 1.8675687 107.0038071 32 BEND 10 2 3 1.9724955 113.0156650 33 BEND 10 2 6 1.9284835 110.4939642 34 STRETCH 11 3 1.8637414 0.9862495 35 BEND 11 3 2 2.0450568 117.1731243 36 BEND 11 3 4 2.0388090 116.8151517 37 PLA.BEND 11 3 2 4 -0.7360976 -42.1752854 38 STRETCH 12 4 2.1426391 1.1338359 39 STRETCH 13 4 2.1574306 1.1416632 40 BEND 12 4 13 1.9713784 112.9516639 41 BEND 12 4 3 1.9183006 109.9105260 42 BEND 13 4 3 2.0152202 115.4636094 43 BEND 12 4 5 1.8449292 105.7066553 44 BEND 13 4 5 1.8889851 108.2308722 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4699638 * 2.2875508 * 2.2316198 * 1.2474628 * 2 C 1.4699638 * 0.0000000 1.4648154 * 2.3012039 * 2.2491858 * 3 N 2.2875508 * 1.4648154 * 0.0000000 1.4462620 * 2.2866261 * 4 C 2.2316198 * 2.3012039 * 1.4462620 * 0.0000000 1.4617968 * 5 O 1.2474628 * 2.2491858 * 2.2866261 * 1.4617968 * 0.0000000 6 C 2.4232368 * 1.5177049 * 2.5129976 * 3.6046651 3.4189934 7 H 2.6999128 * 2.1892842 * 2.7660259 * 3.7439109 3.5081078 8 H 2.6439955 * 2.1496659 * 3.4460572 4.3415743 3.8377206 9 H 3.4004256 2.1680255 * 2.8466453 * 4.1743973 4.2992103 10 H 2.1153945 * 1.1509178 * 2.1882865 * 2.8686064 * 2.8723671 * 11 H 3.1810338 2.1066279 * 0.9862495 * 2.0859713 * 3.1777534 12 H 3.0253219 3.2005380 2.1199408 * 1.1338359 * 2.0784155 * 13 H 2.8900494 * 2.9152879 * 2.1942759 * 1.1416632 * 2.1176524 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4232368 * 2.6999128 * 2.6439955 * 3.4004256 2.1153945 * 2 C 1.5177049 * 2.1892842 * 2.1496659 * 2.1680255 * 1.1509178 * 3 N 2.5129976 * 2.7660259 * 3.4460572 2.8466453 * 2.1882865 * 4 C 3.6046651 3.7439109 4.3415743 4.1743973 2.8686064 * 5 O 3.4189934 3.5081078 3.8377206 4.2992103 2.8723671 * 6 C 0.0000000 1.1218670 * 1.1216439 * 1.1209413 * 2.2025320 * 7 H 1.1218670 * 0.0000000 1.8247363 * 1.8311350 * 3.1496272 8 H 1.1216439 * 1.8247363 * 0.0000000 1.8325076 * 2.4947765 * 9 H 1.1209413 * 1.8311350 * 1.8325076 * 0.0000000 2.5435761 * 10 H 2.2025320 * 3.1496272 2.4947765 * 2.5435761 * 0.0000000 11 H 3.0043131 3.3777921 3.9780709 2.9765326 * 2.4693316 * 12 H 4.2719765 4.1351446 5.0920235 4.8301285 3.9309872 13 H 4.3753932 4.7108957 5.0248829 4.8448310 3.0637462 11 H 12 H 13 H 1 O 3.1810338 3.0253219 2.8900494 * 2 C 2.1066279 * 3.2005380 2.9152879 * 3 N 0.9862495 * 2.1199408 * 2.1942759 * 4 C 2.0859713 * 1.1338359 * 1.1416632 * 5 O 3.1777534 2.0784155 * 2.1176524 * 6 C 3.0043131 4.2719765 4.3753932 7 H 3.3777921 4.1351446 4.7108957 8 H 3.9780709 5.0920235 5.0248829 9 H 2.9765326 * 4.8301285 4.8448310 10 H 2.4693316 * 3.9309872 3.0637462 11 H 0.0000000 2.6662292 * 2.4693756 * 12 H 2.6662292 * 0.0000000 1.8969814 * 13 H 2.4693756 * 1.8969814 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 35.71% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 33.33% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6575445866 -48.6575445866 0.049358438 0.000000000 2 1 0 -48.6836992551 -0.0261546684 0.019752057 0.000000000 3 2 0 -48.6872847867 -0.0035855317 0.008999781 0.000000000 4 3 0 -48.6879530705 -0.0006682838 0.005154928 0.000000000 5 0 0 -48.6880972811 -0.0001442106 0.007031861 0.000000000 6 1 0 -48.6881448254 -0.0000475443 0.000284013 0.000000000 7 2 0 -48.6881449800 -0.0000001547 0.000175449 0.000000000 8 3 0 -48.6881450302 -0.0000000502 0.000108754 0.000000000 9 4 0 -48.6881450486 -0.0000000184 0.000067470 0.000000000 10 5 0 -48.6881450557 -0.0000000071 0.000041868 0.000000000 11 6 0 -48.6881450584 -0.0000000028 0.000025985 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6881450584 AFTER 11 ITERATIONS HEAT OF FORMATION IS 1.28921 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 27.78% NSERCH= 2 ENERGY= -48.6881451 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0751840 0.0282877 0.0196892 2 C 6.0 0.0080492 -0.0099187 0.0045285 3 N 7.0 0.0022298 0.0013836 0.0008894 4 C 6.0 -0.0128269 -0.0106127 -0.0083085 5 O 8.0 -0.0769691 -0.0140026 -0.0109082 6 C 6.0 0.0020963 0.0013864 -0.0000399 7 H 1.0 0.0004449 -0.0003853 0.0042461 8 H 1.0 -0.0008144 -0.0031011 -0.0017375 9 H 1.0 -0.0018427 0.0033668 -0.0012788 10 H 1.0 -0.0017964 0.0014998 -0.0121459 11 H 1.0 0.0003048 -0.0018084 0.0073000 12 H 1.0 0.0009725 0.0012524 0.0080576 13 H 1.0 0.0049680 0.0026521 -0.0102921 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4699638 -0.0068880 2 STRETCH 2 3 1.4648154 0.0003854 3 STRETCH 3 4 1.4462620 -0.0043754 4 STRETCH 4 5 1.4617968 -0.0075618 5 STRETCH 5 1 1.2474628 -0.0839010 6 SYM.CRD. 2.1443146 0.0038194 7 SYM.CRD. 3.5337679 -0.0031701 8 SYM.CRD. -41.1490170 -0.0129357 9 SYM.CRD. 12.8232509 0.0044663 10 STRETCH 2 6 1.5177049 0.0005501 11 SYM.CRD. -4.5410995 0.0025122 12 PLA.BEND 6 2 1 3 53.8005913 0.0013008 13 STRETCH 6 7 1.1218670 0.0042852 14 STRETCH 6 8 1.1216439 0.0035131 15 STRETCH 6 9 1.1209413 0.0040024 16 SYM.CRD. -0.4073539 0.0013182 17 SYM.CRD. -0.5578822 -0.0000658 18 SYM.CRD. 0.0973743 -0.0001419 19 SYM.CRD. -0.0645483 -0.0001516 20 SYM.CRD. 2.1630572 0.0015835 21 TORSION 7 6 2 1 60.2442031 -0.0000822 22 STRETCH 10 2 1.1509178 0.0122977 23 SYM.CRD. -3.8791814 0.0024159 24 SYM.CRD. 1.7831118 -0.0006357 25 STRETCH 11 3 0.9862495 -0.0046315 26 SYM.CRD. 0.2531249 0.0019287 27 PLA.BEND 11 3 2 4 -42.1752854 0.0107798 28 STRETCH 12 4 1.1338359 0.0074505 29 STRETCH 13 4 1.1416632 0.0116657 30 SYM.CRD. 199.2601136 0.0066302 31 SYM.CRD. -4.0386501 -0.0053438 32 SYM.CRD. 5.7183040 -0.0015380 33 SYM.CRD. -1.5144332 0.0004455 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0769691 RMS GRADIENT = 0.0190050 NSERCH: 2 E= -48.6881450584 GRAD. MAX= 0.0769691 R.M.S.= 0.0190050 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0038089330 PREDICTED ENERGY CHANGE WAS -0.0112155019 RATIO= 0.340 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.166841 RADIUS OF STEP TAKEN= 0.16684 CURRENT TRUST RADIUS= 0.38372 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00068143 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -0.0012252940 -1.1024031336 -0.1112740095 C 6.0 -0.7709201968 0.1149761348 -0.4157971329 N 7.0 0.0967648216 1.1937859679 0.0711048814 C 6.0 1.4479985421 0.6628361605 0.0418121374 O 8.0 1.2653339498 -0.7854170697 0.1528780670 C 6.0 -2.1170706067 0.0097355663 0.2780912569 H 1.0 -1.9929080517 -0.0778626162 1.3859102083 H 1.0 -2.6370564538 -0.9054966880 -0.0999674657 H 1.0 -2.7320566873 0.9128756317 0.0439336112 H 1.0 -0.9118670725 0.1358598274 -1.5473341177 H 1.0 -0.0352607558 2.0824865195 -0.3442025718 H 1.0 2.0178366161 0.9782895958 0.9618068082 H 1.0 2.0302535773 0.8708426786 -0.9065984082 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7819288 1.4721334 2 STRETCH 2 3 2.7733179 1.4675768 3 STRETCH 3 4 2.7440737 1.4521013 4 STRETCH 4 5 2.7664578 1.4639465 5 STRETCH 5 1 2.5172603 1.3320769 6 BEND 5 1 2 1.9191636 109.9599757 7 BEND 1 2 3 1.8030106 103.3048994 8 BEND 2 3 4 1.8490661 105.9436814 9 BEND 3 4 5 1.8173715 104.1277168 10 BEND 4 5 1 1.9166572 109.8163679 11 TORSION 5 1 2 3 -0.2705364 -15.5005936 12 TORSION 1 2 3 4 0.4366320 25.0171708 13 TORSION 2 3 4 5 -0.4419358 -25.3210583 14 TORSION 3 4 5 1 0.2811630 16.1094535 15 TORSION 4 5 1 2 -0.0041712 -0.2389935 16 STRETCH 2 6 2.8688241 1.5181165 17 BEND 6 2 1 1.8878219 108.1642298 18 BEND 6 2 3 2.0081888 115.0607401 19 PLA.BEND 6 2 1 3 0.9312102 53.3544118 20 STRETCH 6 7 2.1130759 1.1181917 21 STRETCH 6 8 2.1135922 1.1184649 22 STRETCH 6 9 2.1116787 1.1174523 23 BEND 7 6 8 1.8990589 108.8080574 24 BEND 8 6 9 1.9120450 109.5521078 25 BEND 9 6 7 1.9092477 109.3918342 26 BEND 9 6 2 1.9136756 109.6455327 27 BEND 7 6 2 1.9388520 111.0880354 28 BEND 8 6 2 1.8907012 108.3292010 29 TORSION 7 6 2 1 1.0515208 60.2477054 30 STRETCH 10 2 2.1551810 1.1404728 31 BEND 10 2 1 1.8597991 106.5586400 32 BEND 10 2 3 1.9701049 112.8786958 33 BEND 10 2 6 1.9232195 110.1923622 34 STRETCH 11 3 1.8704466 0.9897978 35 BEND 11 3 2 2.0285598 116.2279163 36 BEND 11 3 4 2.0308014 116.3563512 37 PLA.BEND 11 3 2 4 -0.7443310 -42.6470220 38 STRETCH 12 4 2.1301299 1.1272163 39 STRETCH 13 4 2.1394588 1.1321529 40 BEND 12 4 13 1.9522848 111.8576767 41 BEND 12 4 3 1.9300989 110.5865217 42 BEND 13 4 3 2.0133919 115.3588597 43 BEND 12 4 5 1.8525168 106.1413949 44 BEND 13 4 5 1.8854450 108.0280389 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4721334 * 2.3055040 * 2.2890511 * 1.3320769 * 2 C 1.4721334 * 0.0000000 1.4675768 * 2.3309134 * 2.2979187 * 3 N 2.3055040 * 1.4675768 * 0.0000000 1.4521013 * 2.2998881 * 4 C 2.2890511 * 2.3309134 * 1.4521013 * 0.0000000 1.4639465 * 5 O 1.3320769 * 2.2979187 * 2.2998881 * 1.4639465 * 0.0000000 6 C 2.4218297 * 1.5181165 * 2.5191042 * 3.6320912 3.4768674 7 H 2.6940757 * 2.1855412 * 2.7771453 * 3.7676349 3.5548759 8 H 2.6431999 * 2.1502506 * 3.4510914 4.3780639 3.9124162 9 H 3.3974811 2.1665762 * 2.8428648 * 4.1875274 4.3445597 10 H 2.1035285 * 1.1404728 * 2.1808005 * 2.8934505 * 2.9119885 * 11 H 3.1935773 2.1017654 * 0.9897978 * 2.0891320 * 3.1880255 12 H 3.0915038 3.2280439 2.1284514 * 1.1272163 * 2.0811745 * 13 H 2.9416231 * 2.9425830 * 2.1905650 * 1.1321529 * 2.1096893 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4218297 * 2.6940757 * 2.6431999 * 3.3974811 2.1035285 * 2 C 1.5181165 * 2.1855412 * 2.1502506 * 2.1665762 * 1.1404728 * 3 N 2.5191042 * 2.7771453 * 3.4510914 2.8428648 * 2.1808005 * 4 C 3.6320912 3.7676349 4.3780639 4.1875274 2.8934505 * 5 O 3.4768674 3.5548759 3.9124162 4.3445597 2.9119885 * 6 C 0.0000000 1.1181917 * 1.1184649 * 1.1174523 * 2.1910273 * 7 H 1.1181917 * 0.0000000 1.8187187 * 1.8245011 * 3.1334086 8 H 1.1184649 * 1.8187187 * 0.0000000 1.8265296 * 2.4810425 * 9 H 1.1174523 * 1.8245011 * 1.8265296 * 0.0000000 2.5394836 * 10 H 2.1910273 * 3.1334086 2.4810425 * 2.5394836 * 0.0000000 11 H 3.0029117 3.3901005 3.9695132 2.9650207 * 2.4505754 * 12 H 4.3015139 4.1690999 5.1326450 4.8382080 3.9482452 13 H 4.3983284 4.7266761 5.0586380 4.8564264 3.0994864 11 H 12 H 13 H 1 O 3.1935773 3.0915038 2.9416231 * 2 C 2.1017654 * 3.2280439 2.9425830 * 3 N 0.9897978 * 2.1284514 * 2.1905650 * 4 C 2.0891320 * 1.1272163 * 1.1321529 * 5 O 3.1880255 2.0811745 * 2.1096893 * 6 C 3.0029117 4.3015139 4.3983284 7 H 3.3901005 4.1690999 4.7266761 8 H 3.9695132 5.1326450 5.0586380 9 H 2.9650207 * 4.8382080 4.8564264 10 H 2.4505754 * 3.9482452 3.0994864 11 H 0.0000000 2.6721003 * 2.4598210 * 12 H 2.6721003 * 0.0000000 1.8715333 * 13 H 2.4598210 * 1.8715333 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.58% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.00% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6887913741 -48.6887913741 0.028685048 0.000000000 2 1 0 -48.6929227926 -0.0041314185 0.010588953 0.000000000 3 2 0 -48.6932722035 -0.0003494109 0.003983446 0.000000000 4 3 0 -48.6933211488 -0.0000489453 0.001511905 0.000000000 5 0 0 -48.6933294852 -0.0000083363 0.000945898 0.000000000 6 1 0 -48.6933315882 -0.0000021030 0.000075506 0.000000000 7 2 0 -48.6933316068 -0.0000000186 0.000050265 0.000000000 8 3 0 -48.6933316144 -0.0000000077 0.000033633 0.000000000 9 4 0 -48.6933316178 -0.0000000034 0.000022590 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6933316178 AFTER 9 ITERATIONS HEAT OF FORMATION IS -1.96550 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 30.43% NSERCH= 3 ENERGY= -48.6933316 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0158216 -0.0084111 0.0009268 2 C 6.0 -0.0073366 -0.0006974 -0.0021806 3 N 7.0 0.0006515 0.0014459 0.0005739 4 C 6.0 0.0046830 0.0053183 -0.0057509 5 O 8.0 0.0160039 -0.0012281 0.0082140 6 C 6.0 0.0001245 0.0004460 -0.0005608 7 H 1.0 0.0001813 -0.0002438 0.0016271 8 H 1.0 -0.0002158 -0.0012575 -0.0007894 9 H 1.0 -0.0005780 0.0013987 -0.0005789 10 H 1.0 -0.0012170 0.0006329 -0.0060119 11 H 1.0 -0.0004810 0.0002635 0.0056753 12 H 1.0 0.0011387 0.0007609 0.0035022 13 H 1.0 0.0028672 0.0015717 -0.0046468 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4721334 0.0055880 2 STRETCH 2 3 1.4675768 0.0069327 3 STRETCH 3 4 1.4521013 0.0046370 4 STRETCH 4 5 1.4639465 0.0068605 5 STRETCH 5 1 1.3320769 0.0201810 6 SYM.CRD. 1.5539242 0.0021398 7 SYM.CRD. 3.5128996 0.0078151 8 SYM.CRD. -40.1337271 -0.0101123 9 SYM.CRD. 12.4912964 0.0035950 10 STRETCH 2 6 1.5181165 0.0002706 11 SYM.CRD. -4.8765692 0.0005984 12 PLA.BEND 6 2 1 3 53.3544118 -0.0019021 13 STRETCH 6 7 1.1181917 0.0016512 14 STRETCH 6 8 1.1184649 0.0013962 15 STRETCH 6 9 1.1174523 0.0015700 16 SYM.CRD. -0.5351195 0.0008088 17 SYM.CRD. -0.5420832 -0.0000573 18 SYM.CRD. 0.1133306 -0.0000645 19 SYM.CRD. -0.0515091 -0.0001897 20 SYM.CRD. 1.9507905 0.0008634 21 TORSION 7 6 2 1 60.2477054 -0.0001377 22 STRETCH 10 2 1.1404728 0.0061268 23 SYM.CRD. -4.0636128 0.0012633 24 SYM.CRD. 1.8995247 0.0002324 25 STRETCH 11 3 0.9897978 -0.0020805 26 SYM.CRD. -0.0908172 0.0010598 27 PLA.BEND 11 3 2 4 -42.6470220 0.0098406 28 STRETCH 12 4 1.1272163 0.0036469 29 STRETCH 13 4 1.1321529 0.0056560 30 SYM.CRD. 198.4612120 0.0010094 31 SYM.CRD. -3.3294910 -0.0023139 32 SYM.CRD. 5.8879738 -0.0006479 33 SYM.CRD. -1.4428470 0.0004414 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0160037 RMS GRADIENT = 0.0048500 NSERCH: 3 E= -48.6933316178 GRAD. MAX= 0.0160037 R.M.S.= 0.0048500 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0051865594 PREDICTED ENERGY CHANGE WAS -0.0073866439 RATIO= 0.702 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.076721 RADIUS OF STEP TAKEN= 0.07672 CURRENT TRUST RADIUS= 0.16684 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00298629 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000087 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0017136895 -1.0993516304 -0.1199721800 C 6.0 -0.7609433643 0.1178615189 -0.4168857043 N 7.0 0.0927943716 1.2011616164 0.0586344240 C 6.0 1.4324497918 0.6559411977 0.0553510587 O 8.0 1.2543237569 -0.7863435806 0.1532619216 C 6.0 -2.1000374114 0.0065937531 0.2881155431 H 1.0 -1.9649450561 -0.0856603256 1.3920035894 H 1.0 -2.6239743267 -0.9057056673 -0.0861839923 H 1.0 -2.7190251960 0.9076554751 0.0670268454 H 1.0 -0.9059802233 0.1313612799 -1.5387140175 H 1.0 -0.0201556900 2.0711300946 -0.4058652816 H 1.0 1.9902879154 0.9674354679 0.9773723515 H 1.0 2.0295290025 0.8597240470 -0.8744700315 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7717915 1.4667690 2 STRETCH 2 3 2.7570102 1.4589471 3 STRETCH 3 4 2.7332211 1.4463584 4 STRETCH 4 5 2.7524563 1.4565373 5 STRETCH 5 1 2.4939106 1.3197208 6 BEND 5 1 2 1.9162275 109.7917473 7 BEND 1 2 3 1.8192921 104.2377568 8 BEND 2 3 4 1.8352293 105.1508936 9 BEND 3 4 5 1.8336606 105.0610108 10 BEND 4 5 1 1.9145403 109.6950783 11 TORSION 5 1 2 3 -0.2560865 -14.6726730 12 TORSION 1 2 3 4 0.4094812 23.4615465 13 TORSION 2 3 4 5 -0.4153772 -23.7993607 14 TORSION 3 4 5 1 0.2675112 15.3272618 15 TORSION 4 5 1 2 -0.0050416 -0.2888597 16 STRETCH 2 6 2.8675184 1.5174255 17 BEND 6 2 1 1.8796339 107.6950900 18 BEND 6 2 3 2.0036021 114.7979457 19 PLA.BEND 6 2 1 3 0.9353156 53.5896347 20 STRETCH 6 7 2.1088272 1.1159434 21 STRETCH 6 8 2.1101566 1.1166469 22 STRETCH 6 9 2.1076489 1.1153198 23 BEND 7 6 8 1.8974108 108.7136292 24 BEND 8 6 9 1.9104924 109.4631534 25 BEND 9 6 7 1.9071639 109.2724412 26 BEND 9 6 2 1.9160392 109.7809623 27 BEND 7 6 2 1.9377961 111.0275366 28 BEND 8 6 2 1.8946648 108.5562987 29 TORSION 7 6 2 1 1.0520888 60.2802459 30 STRETCH 10 2 2.1377443 1.1312456 31 BEND 10 2 1 1.8517880 106.0996374 32 BEND 10 2 3 1.9707597 112.9162138 33 BEND 10 2 6 1.9267331 110.3936723 34 STRETCH 11 3 1.8758449 0.9926544 35 BEND 11 3 2 2.0171172 115.5723028 36 BEND 11 3 4 2.0205014 115.7662056 37 PLA.BEND 11 3 2 4 -0.7773226 -44.5373043 38 STRETCH 12 4 2.1198104 1.1217555 39 STRETCH 13 4 2.1233981 1.1236540 40 BEND 12 4 13 1.9450209 111.4414895 41 BEND 12 4 3 1.9327065 110.7359258 42 BEND 13 4 3 2.0105156 115.1940595 43 BEND 12 4 5 1.8551432 106.2918782 44 BEND 13 4 5 1.8756905 107.4691512 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4667690 * 2.3092330 * 2.2712985 * 1.3197208 * 2 C 1.4667690 * 0.0000000 1.4589471 * 2.3072735 * 2.2812183 * 3 N 2.3092330 * 1.4589471 * 0.0000000 1.4463584 * 2.3039709 * 4 C 2.2712985 * 2.3072735 * 1.4463584 * 0.0000000 1.4565373 * 5 O 1.3197208 * 2.2812183 * 2.3039709 * 1.4565373 * 0.0000000 6 C 2.4097735 * 1.5174255 * 2.5076214 * 3.5992079 3.4494455 7 H 2.6798111 * 2.1824577 * 2.7691290 * 3.7254402 3.5198195 8 H 2.6330359 * 2.1512642 * 3.4410310 4.3489481 3.8875156 9 H 3.3860694 2.1661095 * 2.8271090 * 4.1591154 4.3202513 10 H 2.0859988 * 1.1312456 * 2.1664592 * 2.8782777 * 2.8934198 * 11 H 3.1834207 2.0890538 * 0.9926544 * 2.0797939 * 3.1783765 12 H 3.0708633 3.1992194 2.1211292 * 1.1217555 * 2.0728102 * 13 H 2.9187805 * 2.9234362 * 2.1767417 * 1.1236540 * 2.0896686 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4097735 * 2.6798111 * 2.6330359 * 3.3860694 2.0859988 * 2 C 1.5174255 * 2.1824577 * 2.1512642 * 2.1661095 * 1.1312456 * 3 N 2.5076214 * 2.7691290 * 3.4410310 2.8271090 * 2.1664592 * 4 C 3.5992079 3.7254402 4.3489481 4.1591154 2.8782777 * 5 O 3.4494455 3.5198195 3.8875156 4.3202513 2.8934198 * 6 C 0.0000000 1.1159434 * 1.1166469 * 1.1153198 * 2.1860114 * 7 H 1.1159434 * 0.0000000 1.8143408 * 1.8195814 * 3.1237174 8 H 1.1166469 * 1.8143408 * 0.0000000 1.8223026 * 2.4772677 * 9 H 1.1153198 * 1.8195814 * 1.8223026 * 0.0000000 2.5432594 * 10 H 2.1860114 * 3.1237174 2.4772677 * 2.5432594 * 0.0000000 11 H 3.0116155 3.4155941 3.9678229 2.9767762 * 2.4146914 * 12 H 4.2578226 4.1139759 5.0922712 4.7968670 3.9265863 13 H 4.3741005 4.6889740 5.0391696 4.8412272 3.0966025 11 H 12 H 13 H 1 O 3.1834207 3.0708633 2.9187805 * 2 C 2.0890538 * 3.1992194 2.9234362 * 3 N 0.9926544 * 2.1211292 * 2.1767417 * 4 C 2.0797939 * 1.1217555 * 1.1236540 * 5 O 3.1783765 2.0728102 * 2.0896686 * 6 C 3.0116155 4.2578226 4.3741005 7 H 3.4155941 4.1139759 4.6889740 8 H 3.9678229 5.0922712 5.0391696 9 H 2.9767762 * 4.7968670 4.8412272 10 H 2.4146914 * 3.9265863 3.0966025 11 H 0.0000000 2.6783151 * 2.4265824 * 12 H 2.6783151 * 0.0000000 1.8553872 * 13 H 2.4265824 * 1.8553872 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.17% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 29.17% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6934915785 -48.6934915785 0.018927575 0.000000000 2 1 0 -48.6944371245 -0.0009455460 0.009914558 0.000000000 3 2 0 -48.6946327295 -0.0001956050 0.005329391 0.000000000 4 3 0 -48.6946821845 -0.0000494550 0.002904864 0.000000000 5 0 0 -48.6946957701 -0.0000135856 0.003583115 0.000000000 6 1 0 -48.6947014153 -0.0000056451 0.000044041 0.000000000 7 2 0 -48.6947014268 -0.0000000115 0.000029529 0.000000000 8 3 0 -48.6947014312 -0.0000000044 0.000019883 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6947014312 AFTER 8 ITERATIONS HEAT OF FORMATION IS -2.82510 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 29.63% NSERCH= 4 ENERGY= -48.6947014 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0091331 -0.0008586 0.0010566 2 C 6.0 0.0052467 0.0022977 -0.0015549 3 N 7.0 0.0008016 -0.0056163 -0.0010223 4 C 6.0 -0.0049544 0.0005806 -0.0066832 5 O 8.0 0.0068361 0.0035276 0.0043349 6 C 6.0 0.0022467 0.0003485 -0.0006835 7 H 1.0 -0.0000701 -0.0000797 -0.0000736 8 H 1.0 0.0001516 -0.0001452 -0.0001537 9 H 1.0 0.0002170 0.0000941 -0.0001090 10 H 1.0 0.0004084 -0.0001124 0.0000360 11 H 1.0 -0.0006214 0.0008620 0.0045312 12 H 1.0 -0.0006021 -0.0003797 -0.0002636 13 H 1.0 -0.0005270 -0.0005188 0.0005851 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4667690 -0.0019025 2 STRETCH 2 3 1.4589471 -0.0054247 3 STRETCH 3 4 1.4463584 -0.0054946 4 STRETCH 4 5 1.4565373 -0.0015767 5 STRETCH 5 1 1.3197208 0.0064819 6 SYM.CRD. 1.0597347 -0.0014808 7 SYM.CRD. 2.0827826 -0.0026488 8 SYM.CRD. -37.8230729 -0.0102450 9 SYM.CRD. 11.6757861 0.0035599 10 STRETCH 2 6 1.5174255 -0.0027362 11 SYM.CRD. -5.0224774 0.0000242 12 PLA.BEND 6 2 1 3 53.5896347 -0.0004250 13 STRETCH 6 7 1.1159434 -0.0000748 14 STRETCH 6 8 1.1166469 0.0000989 15 STRETCH 6 9 1.1153198 -0.0000227 16 SYM.CRD. -0.7820297 0.0003695 17 SYM.CRD. -0.5341260 -0.0000254 18 SYM.CRD. 0.1348539 0.0000642 19 SYM.CRD. -0.0089450 -0.0002795 20 SYM.CRD. 1.7474290 0.0004198 21 TORSION 7 6 2 1 60.2802459 -0.0001767 22 STRETCH 10 2 1.1312456 -0.0000894 23 SYM.CRD. -4.5358880 -0.0005391 24 SYM.CRD. 1.7837062 -0.0004835 25 STRETCH 11 3 0.9926544 -0.0012941 26 SYM.CRD. -0.1371099 0.0008073 27 PLA.BEND 11 3 2 4 -44.5373043 0.0083273 28 STRETCH 12 4 1.1217555 -0.0006215 29 STRETCH 13 4 1.1236540 -0.0008582 30 SYM.CRD. 197.9941982 0.0011673 31 SYM.CRD. -2.8177034 -0.0003080 32 SYM.CRD. 6.0844779 0.0005098 33 SYM.CRD. -1.6404303 -0.0002784 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0091333 RMS GRADIENT = 0.0029105 NSERCH: 4 E= -48.6947014312 GRAD. MAX= 0.0091333 R.M.S.= 0.0029105 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013698134 PREDICTED ENERGY CHANGE WAS -0.0010550051 RATIO= 1.298 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.137732 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02743590 TRIM/QA STEP HAS LENGTH = 0.108500 RADIUS OF STEP TAKEN= 0.10850 CURRENT TRUST RADIUS= 0.10850 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00868468 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000760 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.33556 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0085009261 -1.0964487927 -0.1373056732 C 6.0 -0.7632895310 0.1197217121 -0.4273193251 N 7.0 0.0907448501 1.2140906254 0.0344651567 C 6.0 1.4283836202 0.6523751126 0.0835858613 O 8.0 1.2410965169 -0.7904509392 0.1546834285 C 6.0 -2.0876559343 0.0009843747 0.3107643112 H 1.0 -1.9257824624 -0.0846325382 1.4114298445 H 1.0 -2.6154385768 -0.9169768790 -0.0433009943 H 1.0 -2.7217194088 0.8944533620 0.1029974225 H 1.0 -0.9244518476 0.1228961096 -1.5428631427 H 1.0 0.0201794511 2.0467440031 -0.5074928513 H 1.0 1.9457311481 0.9511932538 1.0317042490 H 1.0 2.0668288713 0.8588412166 -0.8145848165 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7765722 1.4692989 2 STRETCH 2 3 2.7646006 1.4629638 3 STRETCH 3 4 2.7431732 1.4516248 4 STRETCH 4 5 2.7527012 1.4566669 5 STRETCH 5 1 2.4625850 1.3031440 6 BEND 5 1 2 1.9248533 110.2859726 7 BEND 1 2 3 1.8237154 104.4911963 8 BEND 2 3 4 1.8329376 105.0195884 9 BEND 3 4 5 1.8405093 105.4534144 10 BEND 4 5 1 1.9211814 110.0755862 11 TORSION 5 1 2 3 -0.2247058 -12.8746955 12 TORSION 1 2 3 4 0.3579195 20.5072760 13 TORSION 2 3 4 5 -0.3648522 -20.9044917 14 TORSION 3 4 5 1 0.2379678 13.6345520 15 TORSION 4 5 1 2 -0.0064620 -0.3702464 16 STRETCH 2 6 2.8738827 1.5207933 17 BEND 6 2 1 1.8723587 107.2782488 18 BEND 6 2 3 1.9971796 114.4299647 19 PLA.BEND 6 2 1 3 0.9459780 54.2005488 20 STRETCH 6 7 2.1085463 1.1157947 21 STRETCH 6 8 2.1098768 1.1164988 22 STRETCH 6 9 2.1072694 1.1151190 23 BEND 7 6 8 1.8947452 108.5609034 24 BEND 8 6 9 1.9080356 109.3223894 25 BEND 9 6 7 1.9047301 109.1329986 26 BEND 9 6 2 1.9200346 110.0098773 27 BEND 7 6 2 1.9373516 111.0020694 28 BEND 8 6 2 1.8985752 108.7803436 29 TORSION 7 6 2 1 1.0534643 60.3590559 30 STRETCH 10 2 2.1299663 1.1271297 31 BEND 10 2 1 1.8470895 105.8304344 32 BEND 10 2 3 1.9755244 113.1892091 33 BEND 10 2 6 1.9348258 110.8573499 34 STRETCH 11 3 1.8821610 0.9959968 35 BEND 11 3 2 1.9957220 114.3464470 36 BEND 11 3 4 1.9901761 114.0286895 37 PLA.BEND 11 3 2 4 -0.8322658 -47.6853161 38 STRETCH 12 4 2.1177322 1.1206557 39 STRETCH 13 4 2.1186442 1.1211383 40 BEND 12 4 13 1.9452744 111.4560130 41 BEND 12 4 3 1.9292702 110.5390404 42 BEND 13 4 3 2.0112789 115.2377919 43 BEND 12 4 5 1.8568552 106.3899678 44 BEND 13 4 5 1.8699655 107.1411288 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4692989 * 2.3183748 * 2.2634586 * 1.3031440 * 2 C 1.4692989 * 0.0000000 1.4629638 * 2.3126122 * 2.2769947 * 3 N 2.3183748 * 1.4629638 * 0.0000000 1.4516248 * 2.3142922 * 4 C 2.2634586 * 2.3126122 * 1.4516248 * 0.0000000 1.4566669 * 5 O 1.3031440 * 2.2769947 * 2.3142922 * 1.4566669 * 0.0000000 6 C 2.4081113 * 1.5207933 * 2.5086646 * 3.5830789 3.4251020 7 H 2.6765287 * 2.1849826 * 2.7656999 * 3.6819533 3.4794703 8 H 2.6317495 * 2.1570049 * 3.4454209 4.3395235 3.8636860 9 H 3.3875566 2.1718408 * 2.8313989 * 4.1572026 4.3064468 10 H 2.0815366 * 1.1271297 * 2.1700909 * 2.9088690 * 2.8992183 * 11 H 3.1649385 2.0817460 * 0.9959968 * 2.0680130 * 3.1589225 12 H 3.0516034 3.1873010 2.1223984 * 1.1206557 * 2.0734030 * 13 H 2.9186606 * 2.9505664 * 2.1799074 * 1.1211383 * 2.0836217 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4081113 * 2.6765287 * 2.6317495 * 3.3875566 2.0815366 * 2 C 1.5207933 * 2.1849826 * 2.1570049 * 2.1718408 * 1.1271297 * 3 N 2.5086646 * 2.7656999 * 3.4454209 2.8313989 * 2.1700909 * 4 C 3.5830789 3.6819533 4.3395235 4.1572026 2.9088690 * 5 O 3.4251020 3.4794703 3.8636860 4.3064468 2.8992183 * 6 C 0.0000000 1.1157947 * 1.1164988 * 1.1151190 * 2.1917666 * 7 H 1.1157947 * 0.0000000 1.8123643 * 1.8177239 * 3.1262723 8 H 1.1164988 * 1.8123643 * 0.0000000 1.8204336 * 2.4878623 * 9 H 1.1151190 * 1.8177239 * 1.8204336 * 0.0000000 2.5562332 * 10 H 2.1917666 * 3.1262723 2.4878623 * 2.5562332 * 0.0000000 11 H 3.0492044 3.4658041 3.9931940 3.0361952 2.3802333 * 12 H 4.2060507 4.0256359 5.0447959 4.7592868 3.9436562 13 H 4.3888578 4.6675721 5.0667580 4.8757994 3.1654012 11 H 12 H 13 H 1 O 3.1649385 3.0516034 2.9186606 * 2 C 2.0817460 * 3.1873010 2.9505664 * 3 N 0.9959968 * 2.1223984 * 2.1799074 * 4 C 2.0680130 * 1.1206557 * 1.1211383 * 5 O 3.1589225 2.0734030 * 2.0836217 * 6 C 3.0492044 4.2060507 4.3888578 7 H 3.4658041 4.0256359 4.6675721 8 H 3.9931940 5.0447959 5.0667580 9 H 3.0361952 4.7592868 4.8757994 10 H 2.3802333 * 3.9436562 3.1654012 11 H 0.0000000 2.6976116 * 2.3862507 * 12 H 2.6976116 * 0.0000000 1.8525595 * 13 H 2.3862507 * 1.8525595 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 32.14% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 31.03% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6919082537 -48.6919082537 0.030438115 0.000000000 2 1 0 -48.6951280417 -0.0032197880 0.015976010 0.000000000 3 2 0 -48.6957894577 -0.0006614159 0.008569884 0.000000000 4 3 0 -48.6959494475 -0.0001599899 0.004666206 0.000000000 5 0 0 -48.6959918519 -0.0000424044 0.005760648 0.000000000 6 1 0 -48.6960089524 -0.0000171005 0.000067971 0.000000000 7 2 0 -48.6960089810 -0.0000000285 0.000043044 0.000000000 8 3 0 -48.6960089913 -0.0000000104 0.000027736 0.000000000 9 4 0 -48.6960089956 -0.0000000042 0.000018493 0.000000000 10 5 0 -48.6960089973 -0.0000000018 0.000012391 0.000000000 11 6 0 -48.6960089981 -0.0000000008 0.000008556 0.000000000 12 7 0 -48.6960089984 -0.0000000003 0.000005905 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6960089984 AFTER 12 ITERATIONS HEAT OF FORMATION IS -3.64563 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 30.30% NSERCH= 5 ENERGY= -48.6960090 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0046406 0.0036205 0.0040346 2 C 6.0 0.0055817 0.0017785 -0.0057123 3 N 7.0 -0.0011986 -0.0048689 0.0016464 4 C 6.0 -0.0019801 -0.0008319 -0.0067915 5 O 8.0 -0.0066791 0.0015460 0.0005465 6 C 6.0 0.0012714 -0.0000161 0.0004028 7 H 1.0 -0.0004129 -0.0001197 -0.0001272 8 H 1.0 -0.0002974 -0.0000344 0.0002447 9 H 1.0 -0.0001871 -0.0001526 0.0002103 10 H 1.0 0.0011936 -0.0006399 0.0015642 11 H 1.0 0.0000542 0.0014936 0.0032658 12 H 1.0 -0.0007422 -0.0004463 -0.0009065 13 H 1.0 -0.0012441 -0.0013287 0.0016221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4692989 -0.0025312 2 STRETCH 2 3 1.4629638 -0.0036451 3 STRETCH 3 4 1.4516248 -0.0031143 4 STRETCH 4 5 1.4566669 -0.0036270 5 STRETCH 5 1 1.3031440 -0.0083342 6 SYM.CRD. 1.0989736 -0.0004585 7 SYM.CRD. 1.8150061 -0.0023316 8 SYM.CRD. -33.2789989 -0.0094655 9 SYM.CRD. 10.0763645 0.0032548 10 STRETCH 2 6 1.5207933 0.0000540 11 SYM.CRD. -5.0570268 -0.0008184 12 PLA.BEND 6 2 1 3 54.2005488 0.0009916 13 STRETCH 6 7 1.1157947 -0.0001762 14 STRETCH 6 8 1.1164988 0.0000912 15 STRETCH 6 9 1.1151190 -0.0000551 16 SYM.CRD. -1.1332968 -0.0009236 17 SYM.CRD. -0.5444322 -0.0000999 18 SYM.CRD. 0.1339195 0.0000417 19 SYM.CRD. 0.0968943 -0.0000716 20 SYM.CRD. 1.5709974 0.0000191 21 TORSION 7 6 2 1 60.3590559 -0.0001396 22 STRETCH 10 2 1.1271297 -0.0017206 23 SYM.CRD. -5.0564369 -0.0018827 24 SYM.CRD. 1.6488735 -0.0008378 25 STRETCH 11 3 0.9959968 -0.0005322 26 SYM.CRD. 0.2246885 0.0016837 27 PLA.BEND 11 3 2 4 -47.6853161 0.0063474 28 STRETCH 12 4 1.1206557 -0.0012286 29 STRETCH 13 4 1.1211383 -0.0022526 30 SYM.CRD. 197.9215278 0.0012057 31 SYM.CRD. -2.7249563 0.0004601 32 SYM.CRD. 6.1228679 0.0011481 33 SYM.CRD. -1.9737952 -0.0009501 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0067917 RMS GRADIENT = 0.0026346 NSERCH: 5 E= -48.6960089984 GRAD. MAX= 0.0067917 R.M.S.= 0.0026346 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013075672 PREDICTED ENERGY CHANGE WAS -0.0010033449 RATIO= 1.303 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.248784 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02559660 TRIM/QA STEP HAS LENGTH = 0.153442 RADIUS OF STEP TAKEN= 0.15344 CURRENT TRUST RADIUS= 0.15344 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01792729 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002836 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.48132 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0132027089 -1.0988226615 -0.1640556489 C 6.0 -0.7679024762 0.1191961359 -0.4384200318 N 7.0 0.0868622278 1.2294678976 -0.0008375761 C 6.0 1.4187030583 0.6513836621 0.1251718024 O 8.0 1.2319099078 -0.7956270200 0.1565051580 C 6.0 -2.0685170621 -0.0001168846 0.3417971007 H 1.0 -1.8688721707 -0.0788575790 1.4363847183 H 1.0 -2.6042370011 -0.9212077564 0.0108119173 H 1.0 -2.7123287840 0.8893933635 0.1510742136 H 1.0 -0.9628198540 0.1174857633 -1.5458643183 H 1.0 0.0717960300 1.9920524723 -0.6479683972 H 1.0 1.8727940796 0.9343626437 1.1096235128 H 1.0 2.1164458712 0.8766310992 -0.7225188656 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7830801 1.4727427 2 STRETCH 2 3 2.7739765 1.4679252 3 STRETCH 3 4 2.7539862 1.4573468 4 STRETCH 4 5 2.7577787 1.4593538 5 STRETCH 5 1 2.4493168 1.2961227 6 BEND 5 1 2 1.9297613 110.5671753 7 BEND 1 2 3 1.8350287 105.1394014 8 BEND 2 3 4 1.8316444 104.9454948 9 BEND 3 4 5 1.8527121 106.1525844 10 BEND 4 5 1 1.9251545 110.3032274 11 TORSION 5 1 2 3 -0.1752656 -10.0419795 12 TORSION 1 2 3 4 0.2803642 16.0636842 13 TORSION 2 3 4 5 -0.2878991 -16.4954022 14 TORSION 3 4 5 1 0.1912553 10.9581220 15 TORSION 4 5 1 2 -0.0085389 -0.4892419 16 STRETCH 2 6 2.8749761 1.5213720 17 BEND 6 2 1 1.8681756 107.0385784 18 BEND 6 2 3 1.9869474 113.8437024 19 PLA.BEND 6 2 1 3 0.9546974 54.7001342 20 STRETCH 6 7 2.1078538 1.1154283 21 STRETCH 6 8 2.1085104 1.1157757 22 STRETCH 6 9 2.1060886 1.1144942 23 BEND 7 6 8 1.8952175 108.5879648 24 BEND 8 6 9 1.9078898 109.3140342 25 BEND 9 6 7 1.9046311 109.1273251 26 BEND 9 6 2 1.9214315 110.0899180 27 BEND 7 6 2 1.9345434 110.8411745 28 BEND 8 6 2 1.8997733 108.8489895 29 TORSION 7 6 2 1 1.0554488 60.4727614 30 STRETCH 10 2 2.1249366 1.1244681 31 BEND 10 2 1 1.8485047 105.9115200 32 BEND 10 2 3 1.9775928 113.3077238 33 BEND 10 2 6 1.9355993 110.9016716 34 STRETCH 11 3 1.8902366 1.0002702 35 BEND 11 3 2 1.9551962 112.0244920 36 BEND 11 3 4 1.9520839 111.8461690 37 PLA.BEND 11 3 2 4 -0.9106138 -52.1743276 38 STRETCH 12 4 2.1173542 1.1204557 39 STRETCH 13 4 2.1179781 1.1207858 40 BEND 12 4 13 1.9406410 111.1905388 41 BEND 12 4 3 1.9242708 110.2525982 42 BEND 13 4 3 2.0084530 115.0758786 43 BEND 12 4 5 1.8581655 106.4650416 44 BEND 13 4 5 1.8704574 107.1693144 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4727427 * 2.3351665 * 2.2632512 * 1.2961227 * 2 C 1.4727427 * 0.0000000 1.4679252 * 2.3199360 * 2.2781762 * 3 N 2.3351665 * 1.4679252 * 0.0000000 1.4573468 * 2.3317162 * 4 C 2.2632512 * 2.3199360 * 1.4573468 * 0.0000000 1.4593538 * 5 O 1.2961227 * 2.2781762 * 2.3317162 * 1.4593538 * 0.0000000 6 C 2.4076126 * 1.5213720 * 2.5049825 * 3.5541643 3.3999982 7 H 2.6728157 * 2.1831748 * 2.7572125 * 3.6139566 3.4302623 8 H 2.6292806 * 2.1578633 * 3.4449320 4.3208991 3.8409660 9 H 3.3883376 2.1729015 * 2.8238623 * 4.1379637 4.2890957 10 H 2.0836078 * 1.1244681 * 2.1738087 * 2.9578810 * 2.9238118 * 11 H 3.1290756 2.0631517 * 1.0002702 * 2.0516572 * 3.1247718 12 H 3.0354870 3.1676827 2.1236204 * 1.1204557 * 2.0765431 * 13 H 2.9390356 * 2.9956444 * 2.1827798 * 1.1207858 * 2.0860332 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4076126 * 2.6728157 * 2.6292806 * 3.3883376 2.0836078 * 2 C 1.5213720 * 2.1831748 * 2.1578633 * 2.1729015 * 1.1244681 * 3 N 2.5049825 * 2.7572125 * 3.4449320 2.8238623 * 2.1738087 * 4 C 3.5541643 3.6139566 4.3208991 4.1379637 2.9578810 * 5 O 3.3999982 3.4302623 3.8409660 4.2890957 2.9238118 * 6 C 0.0000000 1.1154283 * 1.1157757 * 1.1144942 * 2.1908132 * 7 H 1.1154283 * 0.0000000 1.8117873 * 1.8168522 * 3.1230259 8 H 1.1157757 * 1.8117873 * 0.0000000 1.8192399 * 2.4892520 * 9 H 1.1144942 * 1.8168522 * 1.8192399 * 0.0000000 2.5566038 * 10 H 2.1908132 * 3.1230259 2.4892520 * 2.5566038 * 0.0000000 11 H 3.0869588 3.5212767 4.0102655 3.0993027 2.3217768 * 12 H 4.1227106 3.8901741 4.9693396 4.6844627 3.9698375 13 H 4.4062876 4.6321251 5.1043947 4.9071776 3.2765953 11 H 12 H 13 H 1 O 3.1290756 3.0354870 2.9390356 * 2 C 2.0631517 * 3.1676827 2.9956444 * 3 N 1.0002702 * 2.1236204 * 2.1827798 * 4 C 2.0516572 * 1.1204557 * 1.1207858 * 5 O 3.1247718 2.0765431 * 2.0860332 * 6 C 3.0869588 4.1227106 4.4062876 7 H 3.5212767 3.8901741 4.6321251 8 H 4.0102655 4.9693396 5.1043947 9 H 3.0993027 4.6844627 4.9071776 10 H 2.3217768 * 3.9698375 3.2765953 11 H 0.0000000 2.7297310 * 2.3303038 * 12 H 2.7297310 * 0.0000000 1.8491741 * 13 H 2.3303038 * 1.8491741 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 30.30% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 29.41% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6892983788 -48.6892983788 0.040761162 0.000000000 2 1 0 -48.6956551685 -0.0063567896 0.020885617 0.000000000 3 2 0 -48.6969892306 -0.0013340621 0.010967978 0.000000000 4 3 0 -48.6973094411 -0.0003202105 0.006041978 0.000000000 5 0 0 -48.6973927689 -0.0000833278 0.007827504 0.000000000 6 1 0 -48.6974252747 -0.0000325059 0.000092392 0.000000000 7 2 0 -48.6974253299 -0.0000000552 0.000062001 0.000000000 8 3 0 -48.6974253511 -0.0000000212 0.000042248 0.000000000 9 4 0 -48.6974253601 -0.0000000090 0.000029310 0.000000000 10 5 0 -48.6974253640 -0.0000000039 0.000020287 0.000000000 11 6 0 -48.6974253658 -0.0000000018 0.000014013 0.000000000 12 7 0 -48.6974253666 -0.0000000008 0.000009663 0.000000000 13 8 0 -48.6974253669 -0.0000000004 0.000006655 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6974253669 AFTER 13 ITERATIONS HEAT OF FORMATION IS -4.53444 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.00% NSERCH= 6 ENERGY= -48.6974254 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0101849 0.0034872 0.0059860 2 C 6.0 0.0039078 0.0018542 -0.0090646 3 N 7.0 -0.0039300 -0.0025622 0.0064394 4 C 6.0 0.0007213 -0.0006580 -0.0067024 5 O 8.0 -0.0116317 -0.0015536 -0.0009949 6 C 6.0 0.0011484 0.0002254 0.0005638 7 H 1.0 -0.0002616 -0.0000543 -0.0004678 8 H 1.0 -0.0001180 0.0003741 0.0004074 9 H 1.0 -0.0000130 -0.0005283 0.0003366 10 H 1.0 0.0009815 -0.0004026 0.0023443 11 H 1.0 0.0005638 0.0007513 0.0009045 12 H 1.0 -0.0004974 -0.0000871 -0.0012287 13 H 1.0 -0.0010560 -0.0008462 0.0014764 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4727427 -0.0008451 2 STRETCH 2 3 1.4679252 -0.0024035 3 STRETCH 3 4 1.4573468 -0.0005308 4 STRETCH 4 5 1.4593538 -0.0016943 5 STRETCH 5 1 1.2961227 -0.0131475 6 SYM.CRD. 0.9508450 -0.0003214 7 SYM.CRD. 1.1935432 -0.0020554 8 SYM.CRD. -26.3169954 -0.0082284 9 SYM.CRD. 7.6439680 0.0028031 10 STRETCH 2 6 1.5213720 -0.0002168 11 SYM.CRD. -4.8119493 -0.0001357 12 PLA.BEND 6 2 1 3 54.7001342 0.0029097 13 STRETCH 6 7 1.1154283 -0.0005020 14 STRETCH 6 8 1.1157757 -0.0003730 15 STRETCH 6 9 1.1144942 -0.0004717 16 SYM.CRD. -1.1229922 -0.0008655 17 SYM.CRD. -0.5166095 -0.0000604 18 SYM.CRD. 0.1320233 0.0000167 19 SYM.CRD. 0.1999078 0.0002192 20 SYM.CRD. 1.4086875 -0.0003731 21 TORSION 7 6 2 1 60.4727614 -0.0001013 22 STRETCH 10 2 1.1244681 -0.0024783 23 SYM.CRD. -5.0567084 -0.0011541 24 SYM.CRD. 1.7013358 -0.0004597 25 STRETCH 11 3 1.0002702 -0.0000208 26 SYM.CRD. 0.1260934 0.0014372 27 PLA.BEND 11 3 2 4 -52.1743276 0.0017426 28 STRETCH 12 4 1.1204557 -0.0013032 29 STRETCH 13 4 1.1207858 -0.0019441 30 SYM.CRD. 197.6069146 -0.0001043 31 SYM.CRD. -2.7637766 0.0005160 32 SYM.CRD. 5.8470604 0.0003216 33 SYM.CRD. -2.0595038 -0.0008359 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0116318 RMS GRADIENT = 0.0036425 NSERCH: 6 E= -48.6974253669 GRAD. MAX= 0.0116318 R.M.S.= 0.0036425 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0014163685 PREDICTED ENERGY CHANGE WAS -0.0011788799 RATIO= 1.201 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.304508 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01020043 TRIM/QA STEP HAS LENGTH = 0.216999 RADIUS OF STEP TAKEN= 0.21700 CURRENT TRUST RADIUS= 0.21700 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03103730 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006978 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 WARNING! THE RADIUS IN CARTESIANS IS 0.65660 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0151014576 -1.1008974594 -0.2019409174 C 6.0 -0.7758814814 0.1170324404 -0.4493526822 N 7.0 0.0881113123 1.2456832839 -0.0529158116 C 6.0 1.4032235086 0.6507066143 0.1829135798 O 8.0 1.2254147074 -0.7977856790 0.1583604784 C 6.0 -2.0460856052 -0.0013938233 0.3842195966 H 1.0 -1.8003996778 -0.0741354620 1.4699397594 H 1.0 -2.5924464972 -0.9247898792 0.0788806830 H 1.0 -2.6981255566 0.8864428983 0.2152760119 H 1.0 -1.0188671195 0.1087056687 -1.5467176874 H 1.0 0.1478632378 1.8933339359 -0.8203417964 H 1.0 1.7632743260 0.9081745393 1.2130423025 H 1.0 2.1793027293 0.9030426576 -0.5855878362 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7838812 1.4731666 2 STRETCH 2 3 2.7885457 1.4756349 3 STRETCH 3 4 2.7638706 1.4625775 4 STRETCH 4 5 2.7581901 1.4595714 5 STRETCH 5 1 2.4541364 1.2986732 6 BEND 5 1 2 1.9326698 110.7338249 7 BEND 1 2 3 1.8471478 105.8337720 8 BEND 2 3 4 1.8324167 104.9897453 9 BEND 3 4 5 1.8665491 106.9453849 10 BEND 4 5 1 1.9281865 110.4769494 11 TORSION 5 1 2 3 -0.0992954 -5.6892046 12 TORSION 1 2 3 4 0.1645929 9.4304801 13 TORSION 2 3 4 5 -0.1727176 -9.8959889 14 TORSION 3 4 5 1 0.1195364 6.8489338 15 TORSION 4 5 1 2 -0.0115861 -0.6638365 16 STRETCH 2 6 2.8797626 1.5239049 17 BEND 6 2 1 1.8665126 106.9432925 18 BEND 6 2 3 1.9828758 113.6104145 19 PLA.BEND 6 2 1 3 0.9547244 54.7016812 20 STRETCH 6 7 2.1080748 1.1155452 21 STRETCH 6 8 2.1080419 1.1155278 22 STRETCH 6 9 2.1059655 1.1144290 23 BEND 7 6 8 1.8968324 108.6804932 24 BEND 8 6 9 1.9085851 109.3538704 25 BEND 9 6 7 1.9053540 109.1687448 26 BEND 9 6 2 1.9207438 110.0505117 27 BEND 7 6 2 1.9324993 110.7240553 28 BEND 8 6 2 1.8995297 108.8350344 29 TORSION 7 6 2 1 1.0582694 60.6343703 30 STRETCH 10 2 2.1240060 1.1239757 31 BEND 10 2 1 1.8482625 105.8976423 32 BEND 10 2 3 1.9763612 113.2371578 33 BEND 10 2 6 1.9318689 110.6879338 34 STRETCH 11 3 1.9009970 1.0059644 35 BEND 11 3 2 1.8989025 108.7990981 36 BEND 11 3 4 1.9086907 109.3599243 37 PLA.BEND 11 3 2 4 -1.0040124 -57.5256710 38 STRETCH 12 4 2.1187625 1.1212009 39 STRETCH 13 4 2.1183203 1.1209669 40 BEND 12 4 13 1.9346337 110.8463445 41 BEND 12 4 3 1.9214169 110.0890779 42 BEND 13 4 3 2.0046930 114.8604508 43 BEND 12 4 5 1.8571636 106.4076368 44 BEND 13 4 5 1.8715140 107.2298512 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4731666 * 2.3524413 * 2.2678432 * 1.2986732 * 2 C 1.4731666 * 0.0000000 1.4756349 * 2.3308941 * 2.2828478 * 3 N 2.3524413 * 1.4756349 * 0.0000000 1.4625775 * 2.3481614 * 4 C 2.2678432 * 2.3308941 * 1.4625775 * 0.0000000 1.4595714 * 5 O 1.2986732 * 2.2828478 * 2.3481614 * 1.4595714 * 0.0000000 6 C 2.4085233 * 1.5239049 * 2.5101962 * 3.5161758 3.3746061 7 H 2.6731011 * 2.1840023 * 2.7617901 * 3.5277520 3.3763090 8 H 2.6285321 * 2.1597066 * 3.4516249 4.2963229 3.8207998 9 H 3.3889810 2.1745680 * 2.8220731 * 4.1082457 4.2701327 10 H 2.0834239 * 1.1239757 * 2.1793493 * 3.0252128 2.9607126 * 11 H 3.0603050 2.0362181 * 1.0059644 * 2.0313969 * 3.0595915 12 H 3.0157348 3.1363634 2.1266719 * 1.1212009 * 2.0765228 * 13 H 2.9743450 * 3.0609616 2.1849997 * 1.1209669 * 2.0871460 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4085233 * 2.6731011 * 2.6285321 * 3.3889810 2.0834239 * 2 C 1.5239049 * 2.1840023 * 2.1597066 * 2.1745680 * 1.1239757 * 3 N 2.5101962 * 2.7617901 * 3.4516249 2.8220731 * 2.1793493 * 4 C 3.5161758 3.5277520 4.2963229 4.1082457 3.0252128 5 O 3.3746061 3.3763090 3.8207998 4.2701327 2.9607126 * 6 C 0.0000000 1.1155452 * 1.1155278 * 1.1144290 * 2.1899357 * 7 H 1.1155452 * 0.0000000 1.8127318 * 1.8173617 * 3.1216095 8 H 1.1155278 * 1.8127318 * 0.0000000 1.8194329 * 2.4873350 * 9 H 1.1144290 * 1.8173617 * 1.8194329 * 0.0000000 2.5552702 * 10 H 2.1899357 * 3.1216095 2.4873350 * 2.5552702 * 0.0000000 11 H 3.1391676 3.5933346 4.0323344 3.1915492 2.2525052 * 12 H 4.0031843 3.7054961 4.8598750 4.5716626 3.9994671 13 H 4.4285933 4.5845504 5.1528711 4.9427690 3.4326422 11 H 12 H 13 H 1 O 3.0603050 3.0157348 2.9743450 * 2 C 2.0362181 * 3.1363634 3.0609616 3 N 1.0059644 * 2.1266719 * 2.1849997 * 4 C 2.0313969 * 1.1212009 * 1.1209669 * 5 O 3.0595915 2.0765228 * 2.0871460 * 6 C 3.1391676 4.0031843 4.4285933 7 H 3.5933346 3.7054961 4.5845504 8 H 4.0323344 4.8598750 5.1528711 9 H 3.1915492 4.5716626 4.9427690 10 H 2.2525052 * 3.9994671 3.4326422 11 H 0.0000000 2.7775426 * 2.2721207 * 12 H 2.7775426 * 0.0000000 1.8461247 * 13 H 2.2721207 * 1.8461247 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 30.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 29.27% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6837990877 -48.6837990877 0.046842223 0.000000000 2 1 0 -48.6956315456 -0.0118324579 0.024480684 0.000000000 3 2 0 -48.6980420350 -0.0024104894 0.013690767 0.000000000 4 3 0 -48.6985972446 -0.0005552096 0.007550757 0.000000000 5 0 0 -48.6987352106 -0.0001379660 0.009132613 0.000000000 6 1 0 -48.6987858196 -0.0000506091 0.000156726 0.000000000 7 2 0 -48.6987859287 -0.0000001090 0.000107027 0.000000000 8 3 0 -48.6987859737 -0.0000000451 0.000073288 0.000000000 9 4 0 -48.6987859939 -0.0000000201 0.000050230 0.000000000 10 5 0 -48.6987860031 -0.0000000092 0.000034438 0.000000000 11 6 0 -48.6987860074 -0.0000000043 0.000023717 0.000000000 12 7 0 -48.6987860094 -0.0000000020 0.000016355 0.000000000 13 8 0 -48.6987860103 -0.0000000009 0.000011268 0.000000000 14 9 0 -48.6987860107 -0.0000000004 0.000007757 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6987860107 AFTER 14 ITERATIONS HEAT OF FORMATION IS -5.38828 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 26.09% NSERCH= 7 ENERGY= -48.6987860 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0057688 0.0016187 0.0050067 2 C 6.0 0.0019229 0.0007200 -0.0126503 3 N 7.0 -0.0049998 0.0020731 0.0138656 4 C 6.0 0.0036271 -0.0008193 -0.0068869 5 O 8.0 -0.0069794 -0.0007501 -0.0000605 6 C 6.0 -0.0004238 -0.0002517 0.0011381 7 H 1.0 -0.0000804 -0.0000200 -0.0002873 8 H 1.0 -0.0001188 0.0004346 0.0003615 9 H 1.0 -0.0000102 -0.0005120 0.0002919 10 H 1.0 0.0005992 -0.0003761 0.0019664 11 H 1.0 0.0012561 -0.0016830 -0.0027523 12 H 1.0 0.0000242 -0.0001088 -0.0011352 13 H 1.0 -0.0005859 -0.0003254 0.0011422 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4731666 0.0000566 2 STRETCH 2 3 1.4756349 0.0013791 3 STRETCH 3 4 1.4625775 0.0019517 4 STRETCH 4 5 1.4595714 -0.0010741 5 STRETCH 5 1 1.2986732 -0.0074081 6 SYM.CRD. 0.7756594 0.0002640 7 SYM.CRD. 0.5497399 0.0001717 8 SYM.CRD. -15.8300488 -0.0066254 9 SYM.CRD. 3.9824514 0.0022989 10 STRETCH 2 6 1.5239049 0.0013776 11 SYM.CRD. -4.7143671 -0.0006663 12 PLA.BEND 6 2 1 3 54.7016812 0.0031908 13 STRETCH 6 7 1.1155452 -0.0002960 14 STRETCH 6 8 1.1155278 -0.0004005 15 STRETCH 6 9 1.1144290 -0.0004462 16 SYM.CRD. -0.9824466 -0.0006971 17 SYM.CRD. -0.4742330 0.0000507 18 SYM.CRD. 0.1309036 -0.0000426 19 SYM.CRD. 0.2212435 0.0002629 20 SYM.CRD. 1.3357395 -0.0005707 21 TORSION 7 6 2 1 60.6343703 -0.0000976 22 STRETCH 10 2 1.1239757 -0.0020466 23 SYM.CRD. -4.9519729 -0.0007604 24 SYM.CRD. 1.8025736 0.0001010 25 STRETCH 11 3 1.0059644 0.0010908 26 SYM.CRD. -0.3965640 0.0000417 27 PLA.BEND 11 3 2 4 -57.5256710 -0.0062455 28 STRETCH 12 4 1.1212009 -0.0010602 29 STRETCH 13 4 1.1209669 -0.0012620 30 SYM.CRD. 197.2150229 -0.0012269 31 SYM.CRD. -2.7967937 0.0001634 32 SYM.CRD. 5.6560204 0.0001912 33 SYM.CRD. -1.9745793 -0.0002071 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0138647 RMS GRADIENT = 0.0038531 NSERCH: 7 E= -48.6987860107 GRAD. MAX= 0.0138647 R.M.S.= 0.0038531 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013606438 PREDICTED ENERGY CHANGE WAS -0.0012152590 RATIO= 1.120 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.194317 RADIUS OF STEP TAKEN= 0.19432 CURRENT TRUST RADIUS= 0.30688 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01603751 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002110 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 8 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0181286367 -1.1039033309 -0.2367680027 C 6.0 -0.7822255136 0.1134620860 -0.4554239540 N 7.0 0.0902917909 1.2532748565 -0.1023523024 C 6.0 1.3817640058 0.6518886509 0.2345837722 O 8.0 1.2216080560 -0.7988418889 0.1589635001 C 6.0 -2.0226021398 0.0031008218 0.4214406396 H 1.0 -1.7394592346 -0.0639295010 1.4985057395 H 1.0 -2.5794991317 -0.9212394738 0.1380755289 H 1.0 -2.6765840469 0.8927722751 0.2678079579 H 1.0 -1.0699488819 0.1024764167 -1.5440314210 H 1.0 0.2093070119 1.8058463655 -0.9375772822 H 1.0 1.6478322670 0.8874848944 1.3001237747 H 1.0 2.2224662501 0.9312719227 -0.4544876795 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7839684 1.4732127 2 STRETCH 2 3 2.7934210 1.4782149 3 STRETCH 3 4 2.7664270 1.4639302 4 STRETCH 4 5 2.7618379 1.4615018 5 STRETCH 5 1 2.4624722 1.3030843 6 BEND 5 1 2 1.9319652 110.6934499 7 BEND 1 2 3 1.8556820 106.3227445 8 BEND 2 3 4 1.8327112 105.0066184 9 BEND 3 4 5 1.8746425 107.4091052 10 BEND 4 5 1 1.9276224 110.4446277 11 TORSION 5 1 2 3 -0.0250756 -1.4367262 12 TORSION 1 2 3 4 0.0529834 3.0357243 13 TORSION 2 3 4 5 -0.0616315 -3.5312220 14 TORSION 3 4 5 1 0.0494532 2.8334611 15 TORSION 4 5 1 2 -0.0147655 -0.8459980 16 STRETCH 2 6 2.8781000 1.5230250 17 BEND 6 2 1 1.8724709 107.2846770 18 BEND 6 2 3 1.9812966 113.5199325 19 PLA.BEND 6 2 1 3 0.9470722 54.2632427 20 STRETCH 6 7 2.1083213 1.1156757 21 STRETCH 6 8 2.1084084 1.1157218 22 STRETCH 6 9 2.1066933 1.1148142 23 BEND 7 6 8 1.8987266 108.7890223 24 BEND 8 6 9 1.9106477 109.4720514 25 BEND 9 6 7 1.9069579 109.2606387 26 BEND 9 6 2 1.9183402 109.9127963 27 BEND 7 6 2 1.9320850 110.7003173 28 BEND 8 6 2 1.8968572 108.6819109 29 TORSION 7 6 2 1 1.0610620 60.7943753 30 STRETCH 10 2 2.1279117 1.1260425 31 BEND 10 2 1 1.8485961 105.9167554 32 BEND 10 2 3 1.9706151 112.9079262 33 BEND 10 2 6 1.9260136 110.3524481 34 STRETCH 11 3 1.9058153 1.0085141 35 BEND 11 3 2 1.8695432 107.1169363 36 BEND 11 3 4 1.8876563 108.1547411 37 PLA.BEND 11 3 2 4 -1.0497221 -60.1446454 38 STRETCH 12 4 2.1226203 1.1232424 39 STRETCH 13 4 2.1209215 1.1223434 40 BEND 12 4 13 1.9313287 110.6569822 41 BEND 12 4 3 1.9189265 109.9463911 42 BEND 13 4 3 2.0012122 114.6610136 43 BEND 12 4 5 1.8579689 106.4537775 44 BEND 13 4 5 1.8727763 107.3021762 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4732127 * 2.3621101 * 2.2725491 * 1.3030843 * 2 C 1.4732127 * 0.0000000 1.4782149 * 2.3342803 * 2.2858520 * 3 N 2.3621101 * 1.4782149 * 0.0000000 1.4639302 * 2.3578265 * 4 C 2.2725491 * 2.3342803 * 1.4639302 * 0.0000000 1.4615018 * 5 O 1.3030843 * 2.2858520 * 2.3578265 * 1.4615018 * 0.0000000 6 C 2.4131471 * 1.5230250 * 2.5103018 * 3.4706700 3.3521495 7 H 2.6798947 * 2.1830267 * 2.7650972 * 3.4426631 3.3320248 8 H 2.6308827 * 2.1570910 * 3.4516810 4.2632912 3.8031347 9 H 3.3915759 2.1723220 * 2.8147083 * 4.0656264 4.2508008 10 H 2.0852344 * 1.1260425 * 2.1792049 * 3.0783473 2.9939605 * 11 H 2.9990542 * 2.0198448 * 1.0085141 * 2.0199592 * 3.0019254 12 H 2.9972650 * 3.0961654 2.1275981 * 1.1232424 * 2.0802913 * 13 H 3.0080632 3.1139985 2.1849149 * 1.1223434 * 2.0907734 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4131471 * 2.6798947 * 2.6308827 * 3.3915759 2.0852344 * 2 C 1.5230250 * 2.1830267 * 2.1570910 * 2.1723220 * 1.1260425 * 3 N 2.5103018 * 2.7650972 * 3.4516810 2.8147083 * 2.1792049 * 4 C 3.4706700 3.4426631 4.2632912 4.0656264 3.0783473 5 O 3.3521495 3.3320248 3.8031347 4.2508008 2.9939605 * 6 C 0.0000000 1.1156757 * 1.1157218 * 1.1148142 * 2.1864364 * 7 H 1.1156757 * 0.0000000 1.8142265 * 1.8188178 * 3.1197704 8 H 1.1157218 * 1.8142265 * 0.0000000 1.8212344 * 2.4811731 * 9 H 1.1148142 * 1.8188178 * 1.8212344 * 0.0000000 2.5472742 * 10 H 2.1864364 * 3.1197704 2.4811731 * 2.5472742 * 0.0000000 11 H 3.1746243 3.6370664 4.0461668 3.2580708 2.2148931 * 12 H 3.8763782 3.5239592 4.7425911 4.4459285 4.0114575 13 H 4.4327596 4.5278541 5.1809074 4.9521598 3.5656703 11 H 12 H 13 H 1 O 2.9990542 * 2.9972650 * 3.0080632 2 C 2.0198448 * 3.0961654 3.1139985 3 N 1.0085141 * 2.1275981 * 2.1849149 * 4 C 2.0199592 * 1.1232424 * 1.1223434 * 5 O 3.0019254 2.0802913 * 2.0907734 * 6 C 3.1746243 3.8763782 4.4327596 7 H 3.6370664 3.5239592 4.5278541 8 H 4.0461668 4.7425911 5.1809074 9 H 3.2580708 4.4459285 4.9521598 10 H 2.2148931 * 4.0114575 3.5656703 11 H 0.0000000 2.8142581 * 2.2474577 * 12 H 2.8142581 * 0.0000000 1.8468305 * 13 H 2.2474577 * 1.8468305 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 28.26% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 27.66% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6887020405 -48.6887020405 0.040406480 0.000000000 2 1 0 -48.6974538779 -0.0087518374 0.019471550 0.000000000 3 2 0 -48.6991477080 -0.0016938301 0.009562620 0.000000000 4 3 0 -48.6995177337 -0.0003700257 0.004809592 0.000000000 5 0 0 -48.6996052917 -0.0000875581 0.005607699 0.000000000 6 1 0 -48.6996360988 -0.0000308071 0.000155178 0.000000000 7 2 0 -48.6996362009 -0.0000001021 0.000106057 0.000000000 8 3 0 -48.6996362435 -0.0000000426 0.000072670 0.000000000 9 4 0 -48.6996362627 -0.0000000192 0.000049828 0.000000000 10 5 0 -48.6996362715 -0.0000000089 0.000034485 0.000000000 11 6 0 -48.6996362757 -0.0000000041 0.000023859 0.000000000 12 7 0 -48.6996362776 -0.0000000019 0.000016484 0.000000000 13 8 0 -48.6996362785 -0.0000000009 0.000011375 0.000000000 14 9 0 -48.6996362789 -0.0000000004 0.000007842 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.6996362789 AFTER 14 ITERATIONS HEAT OF FORMATION IS -5.92185 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 26.92% NSERCH= 8 ENERGY= -48.6996363 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0006127 -0.0006626 0.0030509 2 C 6.0 0.0010978 -0.0005521 -0.0114407 3 N 7.0 -0.0063861 0.0058476 0.0165587 4 C 6.0 0.0039518 -0.0007642 -0.0072168 5 O 8.0 -0.0016724 -0.0008677 0.0013908 6 C 6.0 -0.0004041 0.0001119 0.0008529 7 H 1.0 0.0002238 0.0000100 -0.0001806 8 H 1.0 0.0001025 0.0002706 0.0000293 9 H 1.0 0.0000933 -0.0002054 0.0000392 10 H 1.0 -0.0001075 0.0000616 0.0006506 11 H 1.0 0.0016571 -0.0040095 -0.0040605 12 H 1.0 0.0004200 0.0002699 -0.0000513 13 H 1.0 0.0004111 0.0004900 0.0003776 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4732127 0.0008287 2 STRETCH 2 3 1.4782149 0.0021361 3 STRETCH 3 4 1.4639302 0.0027050 4 STRETCH 4 5 1.4615018 0.0007958 5 STRETCH 5 1 1.3030843 -0.0009725 6 SYM.CRD. 0.6103949 -0.0001753 7 SYM.CRD. 0.0871722 0.0005156 8 SYM.CRD. -5.6825443 -0.0054448 9 SYM.CRD. 0.4305155 0.0019399 10 STRETCH 2 6 1.5230250 0.0004001 11 SYM.CRD. -4.4089914 0.0003970 12 PLA.BEND 6 2 1 3 54.2632427 0.0026220 13 STRETCH 6 7 1.1156757 -0.0001182 14 STRETCH 6 8 1.1157218 -0.0002828 15 STRETCH 6 9 1.1148142 -0.0002240 16 SYM.CRD. -0.7239517 0.0001862 17 SYM.CRD. -0.4713821 0.0001105 18 SYM.CRD. 0.1494914 -0.0000435 19 SYM.CRD. 0.1810027 0.0002362 20 SYM.CRD. 1.4272289 -0.0003772 21 TORSION 7 6 2 1 60.7943753 -0.0001087 22 STRETCH 10 2 1.1260425 -0.0006021 23 SYM.CRD. -4.6649975 0.0003359 24 SYM.CRD. 1.8069959 0.0003422 25 STRETCH 11 3 1.0085141 0.0013616 26 SYM.CRD. -0.7338389 -0.0010800 27 PLA.BEND 11 3 2 4 -60.1446454 -0.0109766 28 STRETCH 12 4 1.1232424 0.0001074 29 STRETCH 13 4 1.1223434 0.0001981 30 SYM.CRD. 196.9956406 -0.0019025 31 SYM.CRD. -2.7815106 -0.0003882 32 SYM.CRD. 5.4257255 -0.0004672 33 SYM.CRD. -1.9331119 0.0001674 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0165579 RMS GRADIENT = 0.0039325 NSERCH: 8 E= -48.6996362789 GRAD. MAX= 0.0165579 R.M.S.= 0.0039325 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008502682 PREDICTED ENERGY CHANGE WAS -0.0005660974 RATIO= 1.502 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.304625 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00699209 TRIM/QA STEP HAS LENGTH = 0.194317 RADIUS OF STEP TAKEN= 0.19432 CURRENT TRUST RADIUS= 0.19432 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00884544 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000582 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 9 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0212459907 -1.1042552402 -0.2698418816 C 6.0 -0.7887883922 0.1104125277 -0.4586104609 N 7.0 0.0977988843 1.2528266750 -0.1529403748 C 6.0 1.3575094561 0.6532665051 0.2834147018 O 8.0 1.2185430524 -0.7973782125 0.1592126489 C 6.0 -2.0007428853 0.0078494616 0.4567669228 H 1.0 -1.6861212027 -0.0537593744 1.5256387577 H 1.0 -2.5666649616 -0.9177390871 0.1939999415 H 1.0 -2.6564072726 0.8991560109 0.3159567046 H 1.0 -1.1178340099 0.0957412499 -1.5384924457 H 1.0 0.2627903139 1.7410025612 -1.0197269479 H 1.0 1.5271402147 0.8663821691 1.3746780916 H 1.0 2.2527376004 0.9558454657 -0.3239014645 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7819482 1.4721437 2 STRETCH 2 3 2.7930772 1.4780329 3 STRETCH 3 4 2.7623301 1.4617622 4 STRETCH 4 5 2.7638545 1.4625689 5 STRETCH 5 1 2.4724243 1.3083507 6 BEND 5 1 2 1.9305643 110.6131865 7 BEND 1 2 3 1.8558071 106.3299165 8 BEND 2 3 4 1.8355155 105.1672935 9 BEND 3 4 5 1.8750559 107.4327905 10 BEND 4 5 1 1.9256349 110.3307554 11 TORSION 5 1 2 3 0.0515396 2.9530038 12 TORSION 1 2 3 4 -0.0619723 -3.5507504 13 TORSION 2 3 4 5 0.0524840 3.0071101 14 TORSION 3 4 5 1 -0.0226394 -1.2971434 15 TORSION 4 5 1 2 -0.0183138 -1.0493062 16 STRETCH 2 6 2.8766500 1.5222577 17 BEND 6 2 1 1.8811334 107.7810041 18 BEND 6 2 3 1.9880867 113.9089785 19 PLA.BEND 6 2 1 3 0.9323130 53.4175989 20 STRETCH 6 7 2.1087763 1.1159164 21 STRETCH 6 8 2.1094188 1.1162564 22 STRETCH 6 9 2.1078288 1.1154150 23 BEND 7 6 8 1.8993094 108.8224128 24 BEND 8 6 9 1.9122507 109.5638948 25 BEND 9 6 7 1.9079106 109.3152235 26 BEND 9 6 2 1.9158495 109.7700924 27 BEND 7 6 2 1.9339559 110.8075096 28 BEND 8 6 2 1.8943640 108.5390613 29 TORSION 7 6 2 1 1.0640752 60.9670187 30 STRETCH 10 2 2.1334926 1.1289957 31 BEND 10 2 1 1.8465731 105.8008450 32 BEND 10 2 3 1.9634921 112.4998084 33 BEND 10 2 6 1.9201117 110.0142978 34 STRETCH 11 3 1.9055868 1.0083932 35 BEND 11 3 2 1.8697943 107.1313199 36 BEND 11 3 4 1.8903641 108.3098852 37 PLA.BEND 11 3 2 4 -1.0459609 -59.9291458 38 STRETCH 12 4 2.1254576 1.1247438 39 STRETCH 13 4 2.1227439 1.1233078 40 BEND 12 4 13 1.9319165 110.6906631 41 BEND 12 4 3 1.9197135 109.9914795 42 BEND 13 4 3 1.9986554 114.5145176 43 BEND 12 4 5 1.8594450 106.5383505 44 BEND 13 4 5 1.8723237 107.2762454 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4721437 * 2.3612203 * 2.2760878 * 1.3083507 * 2 C 1.4721437 * 0.0000000 1.4780329 * 2.3349275 * 2.2880492 * 3 N 2.3612203 * 1.4780329 * 0.0000000 1.4617622 * 2.3572966 * 4 C 2.2760878 * 2.3349275 * 1.4617622 * 0.0000000 1.4625689 * 5 O 1.3083507 * 2.2880492 * 2.3572966 * 1.4625689 * 0.0000000 6 C 2.4193338 * 1.5222577 * 2.5150723 * 3.4241018 3.3317761 7 H 2.6911698 * 2.1838964 * 2.7761783 * 3.3625428 3.2950211 8 H 2.6357581 * 2.1549573 * 3.4541411 4.2279071 3.7872809 9 H 3.3950911 2.1702698 * 2.8161319 * 4.0215728 4.2329702 10 H 2.0849386 * 1.1289957 * 2.1763190 * 3.1237006 3.0229990 11 H 2.9523149 * 2.0197756 * 1.0083932 * 2.0198411 * 2.9574886 * 12 H 2.9758318 * 3.0489281 2.1274337 * 1.1247438 * 2.0834316 * 13 H 3.0375141 3.1597126 2.1820143 * 1.1233078 * 2.0920686 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4193338 * 2.6911698 * 2.6357581 * 3.3950911 2.0849386 * 2 C 1.5222577 * 2.1838964 * 2.1549573 * 2.1702698 * 1.1289957 * 3 N 2.5150723 * 2.7761783 * 3.4541411 2.8161319 * 2.1763190 * 4 C 3.4241018 3.3625428 4.2279071 4.0215728 3.1237006 5 O 3.3317761 3.2950211 3.7872809 4.2329702 3.0229990 6 C 0.0000000 1.1159164 * 1.1162564 * 1.1154150 * 2.1836467 * 7 H 1.1159164 * 0.0000000 1.8152356 * 1.8201191 * 3.1199681 8 H 1.1162564 * 1.8152356 * 0.0000000 1.8231936 * 2.4754360 * 9 H 1.1154150 * 1.8201191 * 1.8231936 * 0.0000000 2.5400127 * 10 H 2.1836467 * 3.1199681 2.4754360 * 2.5400127 * 0.0000000 11 H 3.2105196 3.6740050 4.0679058 3.3188057 2.2095533 * 12 H 3.7450766 3.3458181 4.6191266 4.3155573 4.0095310 13 H 4.4272154 4.4670695 5.1966510 4.9509934 3.6845303 11 H 12 H 13 H 1 O 2.9523149 * 2.9758318 * 3.0375141 2 C 2.0197756 * 3.0489281 3.1597126 3 N 1.0083932 * 2.1274337 * 2.1820143 * 4 C 2.0198411 * 1.1247438 * 1.1233078 * 5 O 2.9574886 * 2.0834316 * 2.0920686 * 6 C 3.2105196 3.7450766 4.4272154 7 H 3.6740050 3.3458181 4.4670695 8 H 4.0679058 4.6191266 5.1966510 9 H 3.3188057 4.3155573 4.9509934 10 H 2.2095533 * 4.0095310 3.6845303 11 H 0.0000000 2.8454731 * 2.2495633 * 12 H 2.8454731 * 0.0000000 1.8492344 * 13 H 2.2495633 * 1.8492344 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 28.30% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 27.78% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6916288566 -48.6916288566 0.040609475 0.000000000 2 1 0 -48.6989358520 -0.0073069954 0.017336894 0.000000000 3 2 0 -48.7002957086 -0.0013598566 0.007426511 0.000000000 4 3 0 -48.7005821037 -0.0002863952 0.003336397 0.000000000 5 0 0 -48.7006479864 -0.0000658827 0.003383431 0.000000000 6 1 0 -48.7006710989 -0.0000231125 0.000141863 0.000000000 7 2 0 -48.7006711959 -0.0000000970 0.000095501 0.000000000 8 3 0 -48.7006712347 -0.0000000388 0.000066884 0.000000000 9 4 0 -48.7006712518 -0.0000000171 0.000046675 0.000000000 10 5 0 -48.7006712596 -0.0000000078 0.000032470 0.000000000 11 6 0 -48.7006712633 -0.0000000036 0.000022529 0.000000000 12 7 0 -48.7006712649 -0.0000000017 0.000015599 0.000000000 13 8 0 -48.7006712657 -0.0000000008 0.000010781 0.000000000 14 9 0 -48.7006712661 -0.0000000004 0.000007441 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7006712661 AFTER 14 ITERATIONS HEAT OF FORMATION IS -6.57133 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 27.59% NSERCH= 9 ENERGY= -48.7006713 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0044413 -0.0015985 0.0003299 2 C 6.0 0.0000214 -0.0021089 -0.0073616 3 N 7.0 -0.0046272 0.0063926 0.0139441 4 C 6.0 0.0034146 -0.0004885 -0.0061102 5 O 8.0 0.0033713 0.0003134 0.0028268 6 C 6.0 -0.0007249 0.0000657 0.0004705 7 H 1.0 0.0003264 -0.0000309 0.0000868 8 H 1.0 0.0000991 -0.0000634 -0.0002306 9 H 1.0 0.0000409 0.0001850 -0.0001977 10 H 1.0 -0.0007220 0.0002430 -0.0009073 11 H 1.0 0.0015731 -0.0041660 -0.0035763 12 H 1.0 0.0005169 0.0003244 0.0008581 13 H 1.0 0.0011517 0.0009321 -0.0001326 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4721437 0.0005057 2 STRETCH 2 3 1.4780329 0.0031846 3 STRETCH 3 4 1.4617622 0.0021786 4 STRETCH 4 5 1.4625689 0.0011225 5 STRETCH 5 1 1.3083507 0.0051169 6 SYM.CRD. 0.6502557 0.0002101 7 SYM.CRD. 0.1245748 0.0020843 8 SYM.CRD. 4.7544294 -0.0041505 9 SYM.CRD. -3.2451685 0.0015516 10 STRETCH 2 6 1.5222577 0.0002728 11 SYM.CRD. -4.3331322 0.0003666 12 PLA.BEND 6 2 1 3 53.4175989 0.0004285 13 STRETCH 6 7 1.1159164 0.0001769 14 STRETCH 6 8 1.1162564 0.0000566 15 STRETCH 6 9 1.1154150 0.0001488 16 SYM.CRD. -0.5777253 0.0006498 17 SYM.CRD. -0.5038979 0.0000978 18 SYM.CRD. 0.1758371 -0.0000601 19 SYM.CRD. 0.0790426 0.0000186 20 SYM.CRD. 1.6040352 -0.0000360 21 TORSION 7 6 2 1 60.9670187 -0.0001377 22 STRETCH 10 2 1.1289957 0.0010751 23 SYM.CRD. -4.4549753 0.0007944 24 SYM.CRD. 1.7575214 0.0003976 25 STRETCH 11 3 1.0083932 0.0013147 26 SYM.CRD. -0.8333715 -0.0012010 27 PLA.BEND 11 3 2 4 -59.9291458 -0.0105297 28 STRETCH 12 4 1.1247438 0.0009720 29 STRETCH 13 4 1.1233078 0.0012407 30 SYM.CRD. 197.0162030 -0.0018459 31 SYM.CRD. -2.6304665 -0.0006639 32 SYM.CRD. 5.3457006 -0.0005602 33 SYM.CRD. -1.8925716 0.0004835 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0139433 RMS GRADIENT = 0.0033770 NSERCH: 9 E= -48.7006712661 GRAD. MAX= 0.0139433 R.M.S.= 0.0033770 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010349872 PREDICTED ENERGY CHANGE WAS -0.0007424582 RATIO= 1.394 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.522353 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01377175 TRIM/QA STEP HAS LENGTH = 0.194317 RADIUS OF STEP TAKEN= 0.19432 CURRENT TRUST RADIUS= 0.19432 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00827534 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000443 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 10 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0265982921 -1.1042316932 -0.3005234073 C 6.0 -0.7926480055 0.1087005162 -0.4605133468 N 7.0 0.1058571115 1.2463750584 -0.2015489534 C 6.0 1.3275713919 0.6543868916 0.3278016448 O 8.0 1.2144759983 -0.7960565976 0.1595458699 C 6.0 -1.9761570078 0.0150806046 0.4894406977 H 1.0 -1.6337590885 -0.0404257989 1.5502036749 H 1.0 -2.5504158322 -0.9118624695 0.2482621521 H 1.0 -2.6337315200 0.9073254203 0.3603196571 H 1.0 -1.1578508118 0.0897387608 -1.5306633252 H 1.0 0.3012962328 1.7092227856 -1.0719864518 H 1.0 1.4016928317 0.8461180371 1.4339727231 H 1.0 2.2657305941 0.9757489660 -0.1998133124 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7824352 1.4724014 2 STRETCH 2 3 2.7828917 1.4726430 3 STRETCH 3 4 2.7535894 1.4571369 4 STRETCH 4 5 2.7675854 1.4645432 5 STRETCH 5 1 2.4766869 1.3106064 6 BEND 5 1 2 1.9270218 110.4102139 7 BEND 1 2 3 1.8523157 106.1298720 8 BEND 2 3 4 1.8354552 105.1638392 9 BEND 3 4 5 1.8711676 107.2100070 10 BEND 4 5 1 1.9211134 110.0716908 11 TORSION 5 1 2 3 0.1253132 7.1799173 12 TORSION 1 2 3 4 -0.1731285 -9.9195341 13 TORSION 2 3 4 5 0.1625412 9.3129265 14 TORSION 3 4 5 1 -0.0914662 -5.2406279 15 TORSION 4 5 1 2 -0.0220342 -1.2624660 16 STRETCH 2 6 2.8732977 1.5204838 17 BEND 6 2 1 1.8907059 108.3294697 18 BEND 6 2 3 1.9961169 114.3690729 19 PLA.BEND 6 2 1 3 0.9171308 52.5477234 20 STRETCH 6 7 2.1090014 1.1160356 21 STRETCH 6 8 2.1103796 1.1167649 22 STRETCH 6 9 2.1086982 1.1158751 23 BEND 7 6 8 1.8983685 108.7685057 24 BEND 8 6 9 1.9131119 109.6132383 25 BEND 9 6 7 1.9076756 109.3017585 26 BEND 9 6 2 1.9146982 109.7041249 27 BEND 7 6 2 1.9370137 110.9827125 28 BEND 8 6 2 1.8927644 108.4474090 29 TORSION 7 6 2 1 1.0673990 61.1574561 30 STRETCH 10 2 2.1371068 1.1309083 31 BEND 10 2 1 1.8428263 105.5861698 32 BEND 10 2 3 1.9566869 112.1099012 33 BEND 10 2 6 1.9164507 109.8045345 34 STRETCH 11 3 1.8992319 1.0050303 35 BEND 11 3 2 1.8987692 108.7914616 36 BEND 11 3 4 1.9163177 109.7969154 37 PLA.BEND 11 3 2 4 -0.9957605 -57.0528758 38 STRETCH 12 4 2.1261469 1.1251086 39 STRETCH 13 4 2.1227216 1.1232960 40 BEND 12 4 13 1.9369455 110.9788023 41 BEND 12 4 3 1.9210857 110.0701006 42 BEND 13 4 3 1.9969646 114.4176442 43 BEND 12 4 5 1.8616920 106.6670970 44 BEND 13 4 5 1.8690660 107.0895953 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4724014 * 2.3540242 * 2.2759751 * 1.3106064 * 2 C 1.4724014 * 0.0000000 1.4726430 * 2.3269174 * 2.2872703 * 3 N 2.3540242 * 1.4726430 * 0.0000000 1.4571369 * 2.3517977 * 4 C 2.2759751 * 2.3269174 * 1.4571369 * 0.0000000 1.4645432 * 5 O 1.3106064 * 2.2872703 * 2.3517977 * 1.4645432 * 0.0000000 6 C 2.4265062 * 1.5204838 * 2.5156183 * 3.3688961 3.3086120 7 H 2.7043780 * 2.1846486 * 2.7840184 * 3.2781869 3.2584276 8 H 2.6418125 * 2.1525936 * 3.4519712 4.1830908 3.7677171 9 H 3.4000633 2.1682152 * 2.8170901 * 3.9695033 4.2131368 10 H 2.0836817 * 1.1309083 * 2.1682505 * 3.1543689 3.0445648 11 H 2.9302116 * 2.0328022 * 1.0050303 * 2.0310899 * 2.9371745 * 12 H 2.9501230 * 2.9913197 * 2.1246946 * 1.1251086 * 2.0870916 * 13 H 3.0578057 3.1895795 2.1767625 * 1.1232960 * 2.0913083 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4265062 * 2.7043780 * 2.6418125 * 3.4000633 2.0836817 * 2 C 1.5204838 * 2.1846486 * 2.1525936 * 2.1682152 * 1.1309083 * 3 N 2.5156183 * 2.7840184 * 3.4519712 2.8170901 * 2.1682505 * 4 C 3.3688961 3.2781869 4.1830908 3.9695033 3.1543689 5 O 3.3086120 3.2584276 3.7677171 4.2131368 3.0445648 6 C 0.0000000 1.1160356 * 1.1167649 * 1.1158751 * 2.1808299 * 7 H 1.1160356 * 0.0000000 1.8151345 * 1.8204398 * 3.1201239 8 H 1.1167649 * 1.8151345 * 0.0000000 1.8245391 * 2.4712382 * 9 H 1.1158751 * 1.8204398 * 1.8245391 * 0.0000000 2.5342629 * 10 H 2.1808299 * 3.1201239 2.4712382 * 2.5342629 * 0.0000000 11 H 3.2395935 3.6988634 4.0921151 3.3628750 2.2276048 * 12 H 3.6045296 3.1644017 4.4850382 4.1762575 3.9890400 13 H 4.4035855 4.3933120 5.1922168 4.9318516 3.7785031 11 H 12 H 13 H 1 O 2.9302116 * 2.9501230 * 3.0578057 2 C 2.0328022 * 2.9913197 * 3.1895795 3 N 1.0050303 * 2.1246946 * 2.1767625 * 4 C 2.0310899 * 1.1251086 * 1.1232960 * 5 O 2.9371745 * 2.0870916 * 2.0913083 * 6 C 3.2395935 3.6045296 4.4035855 7 H 3.6988634 3.1644017 4.3933120 8 H 4.0921151 4.4850382 5.1922168 9 H 3.3628750 4.1762575 4.9318516 10 H 2.2276048 * 3.9890400 3.7785031 11 H 0.0000000 2.8697829 * 2.2710509 * 12 H 2.8697829 * 0.0000000 1.8527337 * 13 H 2.2710509 * 1.8527337 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 27.12% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 26.67% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6943409761 -48.6943409761 0.039798520 0.000000000 2 1 0 -48.7003386449 -0.0059976688 0.016982017 0.000000000 3 2 0 -48.7014384128 -0.0010997679 0.007282413 0.000000000 4 3 0 -48.7016682355 -0.0002298227 0.003134648 0.000000000 5 0 0 -48.7017213428 -0.0000531073 0.003239791 0.000000000 6 1 0 -48.7017407078 -0.0000193649 0.000135519 0.000000000 7 2 0 -48.7017407879 -0.0000000801 0.000088739 0.000000000 8 3 0 -48.7017408183 -0.0000000304 0.000058556 0.000000000 9 4 0 -48.7017408314 -0.0000000131 0.000040068 0.000000000 10 5 0 -48.7017408373 -0.0000000059 0.000027987 0.000000000 11 6 0 -48.7017408400 -0.0000000027 0.000019472 0.000000000 12 7 0 -48.7017408412 -0.0000000013 0.000013506 0.000000000 13 8 0 -48.7017408418 -0.0000000006 0.000009345 0.000000000 14 9 0 -48.7017408421 -0.0000000003 0.000006453 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7017408421 AFTER 14 ITERATIONS HEAT OF FORMATION IS -7.24252 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 27.69% NSERCH= 10 ENERGY= -48.7017408 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0061283 -0.0015006 -0.0017101 2 C 6.0 0.0004678 -0.0020781 -0.0006947 3 N 7.0 -0.0020530 0.0032156 0.0064424 4 C 6.0 0.0008666 -0.0002014 -0.0038770 5 O 8.0 0.0054229 0.0008461 0.0030649 6 C 6.0 -0.0002908 0.0003406 -0.0004250 7 H 1.0 0.0002491 -0.0000878 0.0002226 8 H 1.0 0.0000733 -0.0003245 -0.0003507 9 H 1.0 -0.0000115 0.0004304 -0.0003114 10 H 1.0 -0.0009696 0.0004574 -0.0017254 11 H 1.0 0.0007577 -0.0023136 -0.0014174 12 H 1.0 0.0002852 0.0002716 0.0011966 13 H 1.0 0.0013306 0.0009445 -0.0004148 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4724014 -0.0000497 2 STRETCH 2 3 1.4726430 0.0013286 3 STRETCH 3 4 1.4571369 0.0003896 4 STRETCH 4 5 1.4645432 0.0009581 5 STRETCH 5 1 1.3106064 0.0070437 6 SYM.CRD. 0.7125783 0.0001236 7 SYM.CRD. 0.2345621 0.0013694 8 SYM.CRD. 14.8034729 -0.0025396 9 SYM.CRD. -6.8174788 0.0010180 10 STRETCH 2 6 1.5204838 -0.0005780 11 SYM.CRD. -4.2706444 0.0007476 12 PLA.BEND 6 2 1 3 52.5477234 -0.0019427 13 STRETCH 6 7 1.1160356 0.0002923 14 STRETCH 6 8 1.1167649 0.0003074 15 STRETCH 6 9 1.1158751 0.0003869 16 SYM.CRD. -0.5922637 0.0007725 17 SYM.CRD. -0.5625602 0.0000217 18 SYM.CRD. 0.2202495 -0.0000314 19 SYM.CRD. -0.0089291 -0.0001721 20 SYM.CRD. 1.7927304 0.0003247 21 TORSION 7 6 2 1 61.1574561 -0.0001685 22 STRETCH 10 2 1.1309083 0.0019382 23 SYM.CRD. -4.3854423 0.0011016 24 SYM.CRD. 1.6301404 0.0001046 25 STRETCH 11 3 1.0050303 0.0003094 26 SYM.CRD. -0.7109632 -0.0005828 27 PLA.BEND 11 3 2 4 -57.0528758 -0.0052852 28 STRETCH 12 4 1.1251086 0.0012415 29 STRETCH 13 4 1.1232960 0.0015763 30 SYM.CRD. 197.2568936 -0.0010953 31 SYM.CRD. -2.3850210 -0.0005098 32 SYM.CRD. 5.3655263 -0.0005020 33 SYM.CRD. -1.9625226 0.0004920 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0064418 RMS GRADIENT = 0.0021282 NSERCH: 10 E= -48.7017408421 GRAD. MAX= 0.0064418 R.M.S.= 0.0021282 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010695760 PREDICTED ENERGY CHANGE WAS -0.0009598572 RATIO= 1.114 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.294757 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00066284 TRIM/QA STEP HAS LENGTH = 0.274806 RADIUS OF STEP TAKEN= 0.27481 CURRENT TRUST RADIUS= 0.27481 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01915201 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002549 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 11 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0369966649 -1.1009245148 -0.3472178472 C 6.0 -0.7972233219 0.1089441354 -0.4694955184 N 7.0 0.1207531796 1.2378491748 -0.2732554174 C 6.0 1.2727186922 0.6535826450 0.3939869749 O 8.0 1.2008072475 -0.7932144345 0.1618343964 C 6.0 -1.9291874599 0.0233916700 0.5415140529 H 1.0 -1.5346068419 -0.0165230478 1.5846197241 H 1.0 -2.5107828249 -0.9093849611 0.3438135391 H 1.0 -2.5975835252 0.9106157314 0.4356636694 H 1.0 -1.2138558812 0.0775715805 -1.5190616534 H 1.0 0.3794820583 1.6326949117 -1.1581951793 H 1.0 1.1996903944 0.8117644338 1.5043658397 H 1.0 2.2638920003 0.9977110047 -0.0009792277 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7867257 1.4746718 2 STRETCH 2 3 2.7744998 1.4682022 3 STRETCH 3 4 2.7473291 1.4538240 4 STRETCH 4 5 2.7723561 1.4670678 5 STRETCH 5 1 2.4698905 1.3070099 6 BEND 5 1 2 1.9207555 110.0511851 7 BEND 1 2 3 1.8400929 105.4295586 8 BEND 2 3 4 1.8211589 104.3447216 9 BEND 3 4 5 1.8596604 106.5506910 10 BEND 4 5 1 1.9150098 109.7219774 11 TORSION 5 1 2 3 0.2331180 13.3566776 12 TORSION 1 2 3 4 -0.3351860 -19.2047457 13 TORSION 2 3 4 5 0.3230150 18.5073966 14 TORSION 3 4 5 1 -0.1916281 -10.9794806 15 TORSION 4 5 1 2 -0.0276090 -1.5818816 16 STRETCH 2 6 2.8726336 1.5201324 17 BEND 6 2 1 1.8964472 108.6584233 18 BEND 6 2 3 2.0041995 114.8321712 19 PLA.BEND 6 2 1 3 0.9097871 52.1269599 20 STRETCH 6 7 2.1088500 1.1159554 21 STRETCH 6 8 2.1105887 1.1168755 22 STRETCH 6 9 2.1086532 1.1158513 23 BEND 7 6 8 1.8962164 108.6451973 24 BEND 8 6 9 1.9127590 109.5930177 25 BEND 9 6 7 1.9059374 109.2021711 26 BEND 9 6 2 1.9158071 109.7676584 27 BEND 7 6 2 1.9394747 111.1237124 28 BEND 8 6 2 1.8934027 108.4839843 29 TORSION 7 6 2 1 1.0727806 61.4658002 30 STRETCH 10 2 2.1347682 1.1296707 31 BEND 10 2 1 1.8368116 105.2415521 32 BEND 10 2 3 1.9564116 112.0941301 33 BEND 10 2 6 1.9195465 109.9819115 34 STRETCH 11 3 1.8953511 1.0029767 35 BEND 11 3 2 1.9241584 110.2461532 36 BEND 11 3 4 1.9377290 111.0236954 37 PLA.BEND 11 3 2 4 -0.9585950 -54.9234486 38 STRETCH 12 4 2.1239846 1.1239643 39 STRETCH 13 4 2.1185566 1.1210919 40 BEND 12 4 13 1.9415210 111.2409569 41 BEND 12 4 3 1.9234260 110.2041911 42 BEND 13 4 3 1.9992789 114.5502448 43 BEND 12 4 5 1.8670468 106.9739016 44 BEND 13 4 5 1.8653408 106.8761573 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4746718 * 2.3414414 * 2.2703940 * 1.3070099 * 2 C 1.4746718 * 0.0000000 1.4682022 * 2.3080063 * 2.2813579 * 3 N 2.3414414 * 1.4682022 * 0.0000000 1.4538240 * 2.3411620 * 4 C 2.2703940 * 2.3080063 * 1.4538240 * 0.0000000 1.4670678 * 5 O 1.3070099 * 2.2813579 * 2.3411620 * 1.4670678 * 0.0000000 6 C 2.4330662 * 1.5201324 * 2.5181368 * 3.2666662 3.2569724 7 H 2.7162217 * 2.1860617 * 2.7866407 * 3.1221346 3.1796317 8 H 2.6467701 * 2.1528474 * 3.4520096 4.0939307 3.7178640 9 H 3.4059082 2.1687064 * 2.8282508 * 3.8790517 4.1720249 10 H 2.0800728 * 1.1296707 * 2.1632056 * 3.1897644 3.0682695 11 H 2.8718732 * 2.0446905 * 1.0029767 * 2.0410296 * 2.8813346 * 12 H 2.9049265 * 2.8944342 * 2.1226378 * 1.1239643 * 2.0924505 * 13 H 3.0794829 3.2217761 2.1736708 * 1.1210919 * 2.0890360 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4330662 * 2.7162217 * 2.6467701 * 3.4059082 2.0800728 * 2 C 1.5201324 * 2.1860617 * 2.1528474 * 2.1687064 * 1.1296707 * 3 N 2.5181368 * 2.7866407 * 3.4520096 2.8282508 * 2.1632056 * 4 C 3.2666662 3.1221346 4.0939307 3.8790517 3.1897644 5 O 3.2569724 3.1796317 3.7178640 4.1720249 3.0682695 6 C 0.0000000 1.1159554 * 1.1168755 * 1.1158513 * 2.1818815 * 7 H 1.1159554 * 0.0000000 1.8137591 * 1.8192322 * 3.1216299 8 H 1.1168755 * 1.8137591 * 0.0000000 1.8243830 * 2.4751579 * 9 H 1.1158513 * 1.8192322 * 1.8243830 * 0.0000000 2.5356687 * 10 H 2.1818815 * 3.1216299 2.4751579 * 2.5356687 * 0.0000000 11 H 3.2876775 3.7291674 4.1318073 3.4532165 2.2555175 * 12 H 3.3672677 2.8581256 * 4.2516877 3.9460341 3.9376844 13 H 4.3388377 4.2392674 5.1530008 4.8818221 3.9046077 11 H 12 H 13 H 1 O 2.8718732 * 2.9049265 * 3.0794829 2 C 2.0446905 * 2.8944342 * 3.2217761 3 N 1.0029767 * 2.1226378 * 2.1736708 * 4 C 2.0410296 * 1.1239643 * 1.1210919 * 5 O 2.8813346 * 2.0924505 * 2.0890360 * 6 C 3.2876775 3.3672677 4.3388377 7 H 3.7291674 2.8581256 * 4.2392674 8 H 4.1318073 4.2516877 5.1530008 9 H 3.4532165 3.9460341 4.8818221 10 H 2.2555175 * 3.9376844 3.9046077 11 H 0.0000000 2.9044620 * 2.3007290 * 12 H 2.9044620 * 0.0000000 1.8528802 * 13 H 2.3007290 * 1.8528802 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 27.27% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 27.27% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6835420551 -48.6835420551 0.061102753 0.000000000 2 1 0 -48.6986370540 -0.0150949989 0.025873491 0.000000000 3 2 0 -48.7013950016 -0.0027579476 0.011064024 0.000000000 4 3 0 -48.7019661059 -0.0005711043 0.004767411 0.000000000 5 0 0 -48.7020957167 -0.0001296108 0.004590540 0.000000000 6 1 0 -48.7021408041 -0.0000450874 0.000194208 0.000000000 7 2 0 -48.7021409919 -0.0000001878 0.000129952 0.000000000 8 3 0 -48.7021410660 -0.0000000741 0.000091335 0.000000000 9 4 0 -48.7021410984 -0.0000000324 0.000063842 0.000000000 10 5 0 -48.7021411131 -0.0000000147 0.000044431 0.000000000 11 6 0 -48.7021411199 -0.0000000068 0.000030817 0.000000000 12 7 0 -48.7021411230 -0.0000000031 0.000021317 0.000000000 13 8 0 -48.7021411245 -0.0000000015 0.000014714 0.000000000 14 9 0 -48.7021411252 -0.0000000007 0.000010139 0.000000000 15 10 0 -48.7021411255 -0.0000000003 0.000006978 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7021411255 AFTER 15 ITERATIONS HEAT OF FORMATION IS -7.49371 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 26.76% NSERCH= 11 ENERGY= -48.7021411 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0027787 0.0009426 -0.0020080 2 C 6.0 0.0019817 -0.0015496 0.0046044 3 N 7.0 0.0008332 -0.0000445 -0.0006195 4 C 6.0 -0.0020822 -0.0012076 -0.0011824 5 O 8.0 0.0018999 0.0018043 0.0007423 6 C 6.0 -0.0002193 0.0000329 -0.0005373 7 H 1.0 -0.0000876 -0.0001017 0.0002205 8 H 1.0 -0.0000491 -0.0003504 -0.0001645 9 H 1.0 -0.0000602 0.0003455 -0.0001737 10 H 1.0 -0.0007254 0.0001526 -0.0014622 11 H 1.0 0.0003315 -0.0006400 -0.0002156 12 H 1.0 0.0001329 0.0000899 0.0006721 13 H 1.0 0.0008231 0.0005260 0.0001240 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4746718 -0.0019557 2 STRETCH 2 3 1.4682022 -0.0002482 3 STRETCH 3 4 1.4538240 -0.0012820 4 STRETCH 4 5 1.4670678 -0.0010913 5 STRETCH 5 1 1.3070099 0.0021364 6 SYM.CRD. 0.7338334 -0.0003330 7 SYM.CRD. 0.2687736 0.0002722 8 SYM.CRD. 29.4506432 0.0014720 9 SYM.CRD. -12.0432894 -0.0004264 10 STRETCH 2 6 1.5201324 -0.0001217 11 SYM.CRD. -4.3654990 -0.0001184 12 PLA.BEND 6 2 1 3 52.1269599 -0.0027505 13 STRETCH 6 7 1.1159554 0.0001788 14 STRETCH 6 8 1.1168755 0.0003473 15 STRETCH 6 9 1.1158513 0.0003273 16 SYM.CRD. -0.7899478 0.0001900 17 SYM.CRD. -0.6143297 -0.0000666 18 SYM.CRD. 0.2763703 0.0000379 19 SYM.CRD. -0.0295489 -0.0003275 20 SYM.CRD. 1.8665697 0.0004837 21 TORSION 7 6 2 1 61.4658002 -0.0001293 22 STRETCH 10 2 1.1296707 0.0016219 23 SYM.CRD. -4.7327969 0.0004358 24 SYM.CRD. 1.4935641 0.0000266 25 STRETCH 11 3 1.0029767 0.0000239 26 SYM.CRD. -0.5498053 0.0000945 27 PLA.BEND 11 3 2 4 -54.9234486 -0.0014194 28 STRETCH 12 4 1.1239643 0.0006680 29 STRETCH 13 4 1.1210919 0.0008455 30 SYM.CRD. 197.5718832 -0.0010527 31 SYM.CRD. -2.1241547 -0.0006745 32 SYM.CRD. 5.4521885 -0.0001262 33 SYM.CRD. -2.2218990 0.0002341 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0046043 RMS GRADIENT = 0.0012534 NSERCH: 11 E= -48.7021411255 GRAD. MAX= 0.0046043 R.M.S.= 0.0012534 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004002834 PREDICTED ENERGY CHANGE WAS -0.0005347028 RATIO= 0.749 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.095519 RADIUS OF STEP TAKEN= 0.09552 CURRENT TRUST RADIUS= 0.27481 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00317742 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000063 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 12 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0345437355 -1.1027389943 -0.3315953050 C 6.0 -0.7962941291 0.1101394200 -0.4694267653 N 7.0 0.1146375025 1.2397667700 -0.2501422225 C 6.0 1.2914820190 0.6544923824 0.3726561668 O 8.0 1.2038374827 -0.7955618716 0.1621864112 C 6.0 -1.9426589794 0.0210239123 0.5246771760 H 1.0 -1.5618472754 -0.0211671806 1.5728234769 H 1.0 -2.5209456667 -0.9114307016 0.3172282371 H 1.0 -2.6107796710 0.9074272086 0.4127074608 H 1.0 -1.1933938124 0.0796400829 -1.5249618093 H 1.0 0.3442643488 1.6823041023 -1.1193002752 H 1.0 1.2654159457 0.8242663496 1.4826701677 H 1.0 2.2652602040 0.9859470291 -0.0719735673 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7903793 1.4766053 2 STRETCH 2 3 2.7734200 1.4676308 3 STRETCH 3 4 2.7484874 1.4544370 4 STRETCH 4 5 2.7738683 1.4678680 5 STRETCH 5 1 2.4678302 1.3059196 6 BEND 5 1 2 1.9239804 110.2359561 7 BEND 1 2 3 1.8431926 105.6071546 8 BEND 2 3 4 1.8301637 104.8606561 9 BEND 3 4 5 1.8627374 106.7269913 10 BEND 4 5 1 1.9177575 109.8794116 11 TORSION 5 1 2 3 0.1961905 11.2408868 12 TORSION 1 2 3 4 -0.2795235 -16.0155195 13 TORSION 2 3 4 5 0.2678319 15.3456369 14 TORSION 3 4 5 1 -0.1565035 -8.9669916 15 TORSION 4 5 1 2 -0.0261025 -1.4955626 16 STRETCH 2 6 2.8723441 1.5199791 17 BEND 6 2 1 1.8914170 108.3702107 18 BEND 6 2 3 1.9993141 114.5522625 19 PLA.BEND 6 2 1 3 0.9177713 52.5844200 20 STRETCH 6 7 2.1088938 1.1159786 21 STRETCH 6 8 2.1101752 1.1166567 22 STRETCH 6 9 2.1082375 1.1156313 23 BEND 7 6 8 1.8961371 108.6406559 24 BEND 8 6 9 1.9120627 109.5531207 25 BEND 9 6 7 1.9056796 109.1873964 26 BEND 9 6 2 1.9171225 109.8430293 27 BEND 7 6 2 1.9381304 111.0466934 28 BEND 8 6 2 1.8944517 108.5440858 29 TORSION 7 6 2 1 1.0717391 61.4061280 30 STRETCH 10 2 2.1319364 1.1281722 31 BEND 10 2 1 1.8371114 105.2587303 32 BEND 10 2 3 1.9595904 112.2762600 33 BEND 10 2 6 1.9228904 110.1735038 34 STRETCH 11 3 1.8935050 1.0019998 35 BEND 11 3 2 1.9311170 110.6448537 36 BEND 11 3 4 1.9430658 111.3294721 37 PLA.BEND 11 3 2 4 -0.9429028 -54.0243524 38 STRETCH 12 4 2.1225869 1.1232247 39 STRETCH 13 4 2.1176753 1.1206256 40 BEND 12 4 13 1.9471824 111.5653314 41 BEND 12 4 3 1.9215110 110.0944698 42 BEND 13 4 3 1.9978485 114.4682865 43 BEND 12 4 5 1.8646335 106.8356284 44 BEND 13 4 5 1.8620787 106.6892499 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4766053 * 2.3452895 * 2.2723834 * 1.3059196 * 2 C 1.4766053 * 0.0000000 1.4676308 * 2.3160814 * 2.2846786 * 3 N 2.3452895 * 1.4676308 * 0.0000000 1.4544370 * 2.3449806 * 4 C 2.2723834 * 2.3160814 * 1.4544370 * 0.0000000 1.4678680 * 5 O 1.3059196 * 2.2846786 * 2.3449806 * 1.4678680 * 0.0000000 6 C 2.4300980 * 1.5199791 * 2.5135927 * 3.2991000 3.2708794 7 H 2.7101795 * 2.1849712 * 2.7791653 * 3.1683443 3.1997807 8 H 2.6435009 * 2.1533357 * 3.4490373 4.1218676 3.7298087 9 H 3.4047747 2.1693747 * 2.8244854 * 3.9106555 4.1850014 10 H 2.0808591 * 1.1281722 * 2.1637941 * 3.1789962 3.0592753 11 H 2.9108196 * 2.0481482 * 1.0019998 * 2.0443953 * 2.9190570 * 12 H 2.9188962 * 2.9276797 * 2.1212191 * 1.1232247 * 2.0907685 * 13 H 3.0669380 3.2090689 2.1728660 * 1.1206256 * 2.0869171 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4300980 * 2.7101795 * 2.6435009 * 3.4047747 2.0808591 * 2 C 1.5199791 * 2.1849712 * 2.1533357 * 2.1693747 * 1.1281722 * 3 N 2.5135927 * 2.7791653 * 3.4490373 2.8244854 * 2.1637941 * 4 C 3.2991000 3.1683443 4.1218676 3.9106555 3.1789962 5 O 3.2708794 3.1997807 3.7298087 4.1850014 3.0592753 6 C 0.0000000 1.1159786 * 1.1166567 * 1.1156313 * 2.1830836 * 7 H 1.1159786 * 0.0000000 1.8135485 * 1.8189051 * 3.1212487 8 H 1.1166567 * 1.8135485 * 0.0000000 1.8235763 * 2.4775551 * 9 H 1.1156313 * 1.8189051 * 1.8235763 * 0.0000000 2.5394441 * 10 H 2.1830836 * 3.1212487 2.4775551 * 2.5394441 * 0.0000000 11 H 3.2699437 3.7124933 4.1231666 3.4175674 2.2577612 * 12 H 3.4430646 2.9523385 * 4.3252091 4.0220179 3.9555106 13 H 4.3581708 4.2856024 5.1632632 4.9006985 3.8593853 11 H 12 H 13 H 1 O 2.9108196 * 2.9188962 * 3.0669380 2 C 2.0481482 * 2.9276797 * 3.2090689 3 N 1.0019998 * 2.1212191 * 2.1728660 * 4 C 2.0443953 * 1.1232247 * 1.1206256 * 5 O 2.9190570 * 2.0907685 * 2.0869171 * 6 C 3.2699437 3.4430646 4.3581708 7 H 3.7124933 2.9523385 * 4.2856024 8 H 4.1231666 4.3252091 5.1632632 9 H 3.4175674 4.0220179 4.9006985 10 H 2.2577612 * 3.9555106 3.8593853 11 H 0.0000000 2.8905016 * 2.2960905 * 12 H 2.8905016 * 0.0000000 1.8554639 * 13 H 2.2960905 * 1.8554639 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 26.39% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 26.03% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.6997899898 -48.6997899898 0.020959621 0.000000000 2 1 0 -48.7017631619 -0.0019731720 0.009752158 0.000000000 3 2 0 -48.7021347799 -0.0003716180 0.004701785 0.000000000 4 3 0 -48.7022143287 -0.0000795488 0.002317808 0.000000000 5 0 0 -48.7022329243 -0.0000185956 0.002422977 0.000000000 6 1 0 -48.7022395218 -0.0000065976 0.000072034 0.000000000 7 2 0 -48.7022395484 -0.0000000265 0.000050614 0.000000000 8 3 0 -48.7022395590 -0.0000000107 0.000035399 0.000000000 9 4 0 -48.7022395638 -0.0000000047 0.000024656 0.000000000 10 5 0 -48.7022395659 -0.0000000022 0.000017116 0.000000000 11 6 0 -48.7022395669 -0.0000000010 0.000011851 0.000000000 12 7 0 -48.7022395674 -0.0000000005 0.000008188 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7022395674 AFTER 12 ITERATIONS HEAT OF FORMATION IS -7.55549 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 27.27% NSERCH= 12 ENERGY= -48.7022396 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0018125 -0.0002335 -0.0010313 2 C 6.0 -0.0000900 -0.0005200 0.0020204 3 N 7.0 -0.0000443 -0.0000850 -0.0003144 4 C 6.0 0.0000234 0.0002713 -0.0003868 5 O 8.0 0.0018334 0.0003507 0.0007848 6 C 6.0 0.0002424 0.0002574 -0.0006701 7 H 1.0 -0.0000157 -0.0000839 0.0001415 8 H 1.0 -0.0000083 -0.0002034 -0.0000945 9 H 1.0 -0.0000371 0.0002010 -0.0000937 10 H 1.0 -0.0003184 0.0000976 -0.0007336 11 H 1.0 0.0000696 -0.0001055 0.0002548 12 H 1.0 -0.0001300 0.0000199 0.0003296 13 H 1.0 0.0002876 0.0000335 -0.0002067 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4766053 -0.0001555 2 STRETCH 2 3 1.4676308 0.0000180 3 STRETCH 3 4 1.4544370 -0.0001280 4 STRETCH 4 5 1.4678680 0.0001340 5 STRETCH 5 1 1.3059196 0.0021440 6 SYM.CRD. 0.8145564 0.0001493 7 SYM.CRD. 0.4655701 0.0002593 8 SYM.CRD. 24.3927852 -0.0002842 9 SYM.CRD. -10.2812675 0.0001494 10 STRETCH 2 6 1.5199791 -0.0006154 11 SYM.CRD. -4.3713707 0.0003096 12 PLA.BEND 6 2 1 3 52.5844200 -0.0015585 13 STRETCH 6 7 1.1159786 0.0001307 14 STRETCH 6 8 1.1166567 0.0001917 15 STRETCH 6 9 1.1156313 0.0001913 16 SYM.CRD. -0.8379849 0.0001375 17 SYM.CRD. -0.5957180 -0.0000602 18 SYM.CRD. 0.2586061 0.0000267 19 SYM.CRD. 0.0388977 -0.0001335 20 SYM.CRD. 1.7696108 0.0002516 21 TORSION 7 6 2 1 61.4061280 -0.0001059 22 STRETCH 10 2 1.1281722 0.0007958 23 SYM.CRD. -4.8713423 0.0002249 24 SYM.CRD. 1.4868731 -0.0000436 25 STRETCH 11 3 1.0019998 -0.0002517 26 SYM.CRD. -0.4840983 0.0002037 27 PLA.BEND 11 3 2 4 -54.0243524 -0.0000535 28 STRETCH 12 4 1.1232247 0.0003318 29 STRETCH 13 4 1.1206256 0.0003419 30 SYM.CRD. 197.7464391 0.0003418 31 SYM.CRD. -2.1137191 -0.0000686 32 SYM.CRD. 5.5189390 0.0000442 33 SYM.CRD. -2.2600976 -0.0000851 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0020205 RMS GRADIENT = 0.0006177 NSERCH: 12 E= -48.7022395674 GRAD. MAX= 0.0020205 R.M.S.= 0.0006177 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000984419 PREDICTED ENERGY CHANGE WAS -0.0001068115 RATIO= 0.922 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.012867 RADIUS OF STEP TAKEN= 0.01287 CURRENT TRUST RADIUS= 0.19104 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005084 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 13 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0353502889 -1.1025650437 -0.3341549802 C 6.0 -0.7963313583 0.1107958320 -0.4719821386 N 7.0 0.1152038811 1.2401631383 -0.2539480960 C 6.0 1.2878658135 0.6542359845 0.3763718583 O 8.0 1.2016001461 -0.7958282705 0.1630637207 C 6.0 -1.9383631521 0.0208883830 0.5281445681 H 1.0 -1.5516731346 -0.0188964870 1.5741320059 H 1.0 -2.5161543970 -0.9126733827 0.3255182606 H 1.0 -2.6089251377 0.9055214109 0.4188872101 H 1.0 -1.1957845125 0.0786703980 -1.5253245169 H 1.0 0.3491367528 1.6782181413 -1.1245447358 H 1.0 1.2543249714 0.8226460001 1.4859564439 H 1.0 2.2642387736 0.9863115759 -0.0609518482 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7920248 1.4774760 2 STRETCH 2 3 2.7733980 1.4676191 3 STRETCH 3 4 2.7487231 1.4545617 4 STRETCH 4 5 2.7745068 1.4682059 5 STRETCH 5 1 2.4649537 1.3043974 6 BEND 5 1 2 1.9238130 110.2263673 7 BEND 1 2 3 1.8426146 105.5740423 8 BEND 2 3 4 1.8287736 104.7810116 9 BEND 3 4 5 1.8624292 106.7093327 10 BEND 4 5 1 1.9178876 109.8868639 11 TORSION 5 1 2 3 0.2007553 11.5024326 12 TORSION 1 2 3 4 -0.2861027 -16.3924771 13 TORSION 2 3 4 5 0.2743583 15.7195753 14 TORSION 3 4 5 1 -0.1605762 -9.2003385 15 TORSION 4 5 1 2 -0.0264311 -1.5143908 16 STRETCH 2 6 2.8737342 1.5207148 17 BEND 6 2 1 1.8889672 108.2298496 18 BEND 6 2 3 1.9978871 114.4705004 19 PLA.BEND 6 2 1 3 0.9217185 52.8105803 20 STRETCH 6 7 2.1087189 1.1158861 21 STRETCH 6 8 2.1097652 1.1164397 22 STRETCH 6 9 2.1078419 1.1154220 23 BEND 7 6 8 1.8961588 108.6418966 24 BEND 8 6 9 1.9116349 109.5286125 25 BEND 9 6 7 1.9054244 109.1727771 26 BEND 9 6 2 1.9178860 109.8867759 27 BEND 7 6 2 1.9372865 110.9983414 28 BEND 8 6 2 1.8951873 108.5862336 29 TORSION 7 6 2 1 1.0723835 61.4430490 30 STRETCH 10 2 2.1297179 1.1269982 31 BEND 10 2 1 1.8372333 105.2657164 32 BEND 10 2 3 1.9615994 112.3913660 33 BEND 10 2 6 1.9249776 110.2930898 34 STRETCH 11 3 1.8940252 1.0022751 35 BEND 11 3 2 1.9307693 110.6249299 36 BEND 11 3 4 1.9436746 111.3643492 37 PLA.BEND 11 3 2 4 -0.9433045 -54.0473671 38 STRETCH 12 4 2.1217717 1.1227933 39 STRETCH 13 4 2.1168562 1.1201921 40 BEND 12 4 13 1.9469877 111.5541784 41 BEND 12 4 3 1.9216921 110.1048477 42 BEND 13 4 3 1.9977499 114.4626371 43 BEND 12 4 5 1.8649805 106.8555130 44 BEND 13 4 5 1.8621773 106.6948979 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4774760 * 2.3454605 * 2.2715619 * 1.3043974 * 2 C 1.4774760 * 0.0000000 1.4676191 * 2.3149319 * 2.2840711 * 3 N 2.3454605 * 1.4676191 * 0.0000000 1.4545617 * 2.3450835 * 4 C 2.2715619 * 2.3149319 * 1.4545617 * 0.0000000 1.4682059 * 5 O 1.3043974 * 2.2840711 * 2.3450835 * 1.4682059 * 0.0000000 6 C 2.4292494 * 1.5207148 * 2.5130534 * 3.2913094 3.2649165 7 H 2.7082356 * 2.1849358 * 2.7758939 * 3.1544759 3.1898668 8 H 2.6422346 * 2.1543647 * 3.4488451 4.1144089 3.7231362 9 H 3.4046551 2.1704223 * 2.8258753 * 3.9051161 4.1809257 10 H 2.0808400 * 1.1269982 * 2.1642906 * 3.1806043 3.0598784 11 H 2.9079087 * 2.0481084 * 1.0022751 * 2.0451167 * 2.9164250 * 12 H 2.9163577 * 2.9232594 * 2.1211283 * 1.1227933 * 2.0910007 * 13 H 3.0669185 3.2097606 2.1725651 * 1.1201921 * 2.0869610 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4292494 * 2.7082356 * 2.6422346 * 3.4046551 2.0808400 * 2 C 1.5207148 * 2.1849358 * 2.1543647 * 2.1704223 * 1.1269982 * 3 N 2.5130534 * 2.7758939 * 3.4488451 2.8258753 * 2.1642906 * 4 C 3.2913094 3.1544759 4.1144089 3.9051161 3.1806043 5 O 3.2649165 3.1898668 3.7231362 4.1809257 3.0598784 6 C 0.0000000 1.1158861 * 1.1164397 * 1.1154220 * 2.1843757 * 7 H 1.1158861 * 0.0000000 1.8133112 * 1.8184941 * 3.1213469 8 H 1.1164397 * 1.8133112 * 0.0000000 1.8229527 * 2.4802738 * 9 H 1.1154220 * 1.8184941 * 1.8229527 * 0.0000000 2.5417727 * 10 H 2.1843757 * 3.1213469 2.4802738 * 2.5417727 * 0.0000000 11 H 3.2727328 3.7116213 4.1261719 3.4248172 2.2596369 * 12 H 3.4283343 2.9308009 * 4.3098103 4.0087662 3.9527648 13 H 4.3521190 4.2714314 5.1582615 4.8973972 3.8652246 11 H 12 H 13 H 1 O 2.9079087 * 2.9163577 * 3.0669185 2 C 2.0481084 * 2.9232594 * 3.2097606 3 N 1.0022751 * 2.1211283 * 2.1725651 * 4 C 2.0451167 * 1.1227933 * 1.1201921 * 5 O 2.9164250 * 2.0910007 * 2.0869610 * 6 C 3.2727328 3.4283343 4.3521190 7 H 3.7116213 2.9308009 * 4.2714314 8 H 4.1261719 4.3098103 5.1582615 9 H 3.4248172 4.0087662 4.8973972 10 H 2.2596369 * 3.9527648 3.8652246 11 H 0.0000000 2.8924187 * 2.2972985 * 12 H 2.8924187 * 0.0000000 1.8546260 * 13 H 2.2972985 * 1.8546260 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 26.92% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 26.92% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.7021834473 -48.7021834473 0.003179100 0.000000000 2 1 0 -48.7022408852 -0.0000574379 0.001350001 0.000000000 3 2 0 -48.7022513164 -0.0000104312 0.000578284 0.000000000 4 3 0 -48.7022534568 -0.0000021404 0.000250278 0.000000000 5 0 0 -48.7022539289 -0.0000004721 0.000285686 0.000000000 6 1 0 -48.7022540760 -0.0000001471 0.000006503 0.000000000 7 2 0 -48.7022540762 -0.0000000002 0.000004396 0.000000000 8 3 0 -48.7022540763 -0.0000000001 0.000002982 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7022540763 AFTER 8 ITERATIONS HEAT OF FORMATION IS -7.56459 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 25.93% NSERCH= 13 ENERGY= -48.7022541 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 -0.0005509 -0.0000306 -0.0003667 2 C 6.0 0.0000580 -0.0002437 0.0009227 3 N 7.0 -0.0000093 0.0000339 -0.0001251 4 C 6.0 0.0000343 0.0000915 -0.0001112 5 O 8.0 0.0005482 0.0000873 0.0002191 6 C 6.0 0.0000920 0.0001197 -0.0003310 7 H 1.0 -0.0000431 -0.0000563 0.0000648 8 H 1.0 -0.0000153 -0.0000847 -0.0000118 9 H 1.0 -0.0000182 0.0000743 -0.0000198 10 H 1.0 -0.0001277 0.0000257 -0.0002898 11 H 1.0 0.0000326 -0.0000162 0.0000509 12 H 1.0 -0.0000826 0.0000081 0.0000790 13 H 1.0 0.0000818 -0.0000092 -0.0000812 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4774760 -0.0000963 2 STRETCH 2 3 1.4676191 0.0000377 3 STRETCH 3 4 1.4545617 -0.0000512 4 STRETCH 4 5 1.4682059 0.0000548 5 STRETCH 5 1 1.3043974 0.0006231 6 SYM.CRD. 0.8026050 0.0000143 7 SYM.CRD. 0.4433649 -0.0000097 8 SYM.CRD. 24.9889939 -0.0001025 9 SYM.CRD. -10.5032999 0.0000651 10 STRETCH 2 6 1.5207148 -0.0002107 11 SYM.CRD. -4.4128065 0.0000956 12 PLA.BEND 6 2 1 3 52.8105803 -0.0007854 13 STRETCH 6 7 1.1158861 0.0000478 14 STRETCH 6 8 1.1164397 0.0000808 15 STRETCH 6 9 1.1154220 0.0000719 16 SYM.CRD. -0.8687787 -0.0000148 17 SYM.CRD. -0.5787313 -0.0000385 18 SYM.CRD. 0.2516136 0.0000237 19 SYM.CRD. 0.0771494 -0.0000736 20 SYM.CRD. 1.7056178 0.0001132 21 TORSION 7 6 2 1 61.4430490 -0.0000764 22 STRETCH 10 2 1.1269982 0.0003154 23 SYM.CRD. -4.9614508 0.0000700 24 SYM.CRD. 1.4837053 -0.0000054 25 STRETCH 11 3 1.0022751 -0.0000437 26 SYM.CRD. -0.5228484 0.0000693 27 PLA.BEND 11 3 2 4 -54.0473671 -0.0000161 28 STRETCH 12 4 1.1227933 0.0000817 29 STRETCH 13 4 1.1201921 0.0001003 30 SYM.CRD. 197.7432302 0.0002020 31 SYM.CRD. -2.0985871 -0.0000416 32 SYM.CRD. 5.5085370 0.0000048 33 SYM.CRD. -2.2592023 -0.0000692 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0009227 RMS GRADIENT = 0.0002284 NSERCH: 13 E= -48.7022540763 GRAD. MAX= 0.0009227 R.M.S.= 0.0002284 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000145089 PREDICTED ENERGY CHANGE WAS -0.0000104699 RATIO= 1.386 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008071 RADIUS OF STEP TAKEN= 0.00807 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002438 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 14 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0358044558 -1.1024052298 -0.3359149277 C 6.0 -0.7965419319 0.1112385197 -0.4740202003 N 7.0 0.1154459671 1.2401679414 -0.2562991780 C 6.0 1.2855004636 0.6540651728 0.3788455700 O 8.0 1.2001571615 -0.7959522731 0.1638020113 C 6.0 -1.9352911944 0.0208902866 0.5304488499 H 1.0 -1.5440092759 -0.0166999941 1.5747409821 H 1.0 -2.5124019720 -0.9136709990 0.3314367991 H 1.0 -2.6077418031 0.9041044552 0.4227738189 H 1.0 -1.1975171133 0.0782372550 -1.5258720359 H 1.0 0.3522273494 1.6756801923 -1.1274659766 H 1.0 1.2475633321 0.8216224887 1.4882279348 H 1.0 2.2634662280 0.9866293243 -0.0539114226 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7932200 1.4781085 2 STRETCH 2 3 2.7732049 1.4675170 3 STRETCH 3 4 2.7488550 1.4546315 4 STRETCH 4 5 2.7747959 1.4683589 5 STRETCH 5 1 2.4634285 1.3035903 6 BEND 5 1 2 1.9238486 110.2284073 7 BEND 1 2 3 1.8419348 105.5350875 8 BEND 2 3 4 1.8283261 104.7553674 9 BEND 3 4 5 1.8620902 106.6899108 10 BEND 4 5 1 1.9179275 109.8891509 11 TORSION 5 1 2 3 0.2034585 11.6573131 12 TORSION 1 2 3 4 -0.2899919 -16.6153128 13 TORSION 2 3 4 5 0.2782303 15.9414214 14 TORSION 3 4 5 1 -0.1629088 -9.3339860 15 TORSION 4 5 1 2 -0.0266762 -1.5284332 16 STRETCH 2 6 2.8745402 1.5211413 17 BEND 6 2 1 1.8871372 108.1249944 18 BEND 6 2 3 1.9964870 114.3902778 19 PLA.BEND 6 2 1 3 0.9251174 53.0053217 20 STRETCH 6 7 2.1085994 1.1158228 21 STRETCH 6 8 2.1094518 1.1162739 22 STRETCH 6 9 2.1075749 1.1152807 23 BEND 7 6 8 1.8964655 108.6594705 24 BEND 8 6 9 1.9114209 109.5163507 25 BEND 9 6 7 1.9054760 109.1757356 26 BEND 9 6 2 1.9183337 109.9124220 27 BEND 7 6 2 1.9363796 110.9463784 28 BEND 8 6 2 1.8955039 108.6043717 29 TORSION 7 6 2 1 1.0730311 61.4801534 30 STRETCH 10 2 2.1281557 1.1261716 31 BEND 10 2 1 1.8376577 105.2900323 32 BEND 10 2 3 1.9631674 112.4812080 33 BEND 10 2 6 1.9267400 110.3940716 34 STRETCH 11 3 1.8941314 1.0023312 35 BEND 11 3 2 1.9306216 110.6164685 36 BEND 11 3 4 1.9439478 111.3800049 37 PLA.BEND 11 3 2 4 -0.9433934 -54.0524619 38 STRETCH 12 4 2.1214175 1.1226059 39 STRETCH 13 4 2.1164042 1.1199529 40 BEND 12 4 13 1.9466245 111.5333692 41 BEND 12 4 3 1.9221523 110.1312153 42 BEND 13 4 3 1.9976659 114.4578236 43 BEND 12 4 5 1.8651856 106.8672642 44 BEND 13 4 5 1.8623061 106.7022818 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4781085 * 2.3452783 * 2.2710815 * 1.3035903 * 2 C 1.4781085 * 0.0000000 1.4675170 * 2.3145067 * 2.2839920 * 3 N 2.3452783 * 1.4675170 * 0.0000000 1.4546315 * 2.3449667 * 4 C 2.2710815 * 2.3145067 * 1.4546315 * 0.0000000 1.4683589 * 5 O 1.3035903 * 2.2839920 * 2.3449667 * 1.4683589 * 0.0000000 6 C 2.4284969 * 1.5211413 * 2.5121969 * 3.2859387 3.2607818 7 H 2.7065057 * 2.1846048 * 2.7724027 * 3.1442355 3.1825198 8 H 2.6408966 * 2.1548495 * 3.4481938 4.1090275 3.7182058 9 H 3.4044128 2.1710184 * 2.8266288 * 3.9015106 4.1781998 10 H 2.0811047 * 1.1261716 * 2.1646640 * 3.1819653 3.0607267 11 H 2.9059310 * 2.0479600 * 1.0023312 * 2.0454023 * 2.9146741 * 12 H 2.9150882 * 2.9212034 * 2.1213781 * 1.1226059 * 2.0911479 * 13 H 3.0669314 3.2103661 2.1723797 * 1.1199529 * 2.0870128 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4284969 * 2.7065057 * 2.6408966 * 3.4044128 2.0811047 * 2 C 1.5211413 * 2.1846048 * 2.1548495 * 2.1710184 * 1.1261716 * 3 N 2.5121969 * 2.7724027 * 3.4481938 2.8266288 * 2.1646640 * 4 C 3.2859387 3.1442355 4.1090275 3.9015106 3.1819653 5 O 3.2607818 3.1825198 3.7182058 4.1781998 3.0607267 6 C 0.0000000 1.1158228 * 1.1162739 * 1.1152807 * 2.1854187 * 7 H 1.1158228 * 0.0000000 1.8133248 * 1.8183608 * 3.1213572 8 H 1.1162739 * 1.8133248 * 0.0000000 1.8225641 * 2.4824182 * 9 H 1.1152807 * 1.8183608 * 1.8225641 * 0.0000000 2.5432285 * 10 H 2.1854187 * 3.1213572 2.4824182 * 2.5432285 * 0.0000000 11 H 3.2741033 3.7096882 4.1278612 3.4292842 2.2610306 * 12 H 3.4189290 2.9160156 * 4.2996219 4.0006716 3.9516881 13 H 4.3478377 4.2609914 5.1544691 4.8951718 3.8691407 11 H 12 H 13 H 1 O 2.9059310 * 2.9150882 * 3.0669314 2 C 2.0479600 * 2.9212034 * 3.2103661 3 N 1.0023312 * 2.1213781 * 2.1723797 * 4 C 2.0454023 * 1.1226059 * 1.1199529 * 5 O 2.9146741 * 2.0911479 * 2.0870128 * 6 C 3.2741033 3.4189290 4.3478377 7 H 3.7096882 2.9160156 * 4.2609914 8 H 4.1278612 4.2996219 5.1544691 9 H 3.4292842 4.0006716 4.8951718 10 H 2.2610306 * 3.9516881 3.8691407 11 H 0.0000000 2.8935956 * 2.2978565 * 12 H 2.8935956 * 0.0000000 1.8540442 * 13 H 2.2978565 * 1.8540442 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 26.83% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 26.83% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.7022257325 -48.7022257325 0.001956554 0.000000000 2 1 0 -48.7022511133 -0.0000253808 0.000835363 0.000000000 3 2 0 -48.7022557475 -0.0000046342 0.000376689 0.000000000 4 3 0 -48.7022567002 -0.0000009527 0.000171203 0.000000000 5 0 0 -48.7022569102 -0.0000002100 0.000169429 0.000000000 6 1 0 -48.7022569752 -0.0000000650 0.000003693 0.000000000 7 2 0 -48.7022569753 -0.0000000001 0.000002455 0.000000000 8 3 0 -48.7022569753 0.0000000000 0.000001644 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7022569753 AFTER 8 ITERATIONS HEAT OF FORMATION IS -7.56641 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 25.88% NSERCH= 14 ENERGY= -48.7022570 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0001458 0.0001049 0.0000670 2 C 6.0 -0.0000368 -0.0000112 0.0000656 3 N 7.0 -0.0000326 -0.0000206 -0.0000188 4 C 6.0 0.0000567 0.0000102 0.0000365 5 O 8.0 -0.0000978 -0.0000494 -0.0000736 6 C 6.0 0.0000470 0.0000443 -0.0000812 7 H 1.0 -0.0000206 -0.0000294 -0.0000050 8 H 1.0 0.0000030 0.0000035 0.0000164 9 H 1.0 0.0000031 -0.0000053 0.0000103 10 H 1.0 -0.0000082 -0.0000026 0.0000082 11 H 1.0 -0.0000039 -0.0000105 -0.0000014 12 H 1.0 -0.0000230 -0.0000014 -0.0000226 13 H 1.0 -0.0000327 -0.0000324 -0.0000013 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4781085 -0.0000196 2 STRETCH 2 3 1.4675170 -0.0000394 3 STRETCH 3 4 1.4546315 0.0000259 4 STRETCH 4 5 1.4683589 -0.0000155 5 STRETCH 5 1 1.3035903 -0.0001498 6 SYM.CRD. 0.8138494 0.0000660 7 SYM.CRD. 0.4549534 -0.0000073 8 SYM.CRD. 25.3392278 0.0000087 9 SYM.CRD. -10.6380629 0.0000103 10 STRETCH 2 6 1.5211413 -0.0000644 11 SYM.CRD. -4.4302243 0.0000063 12 PLA.BEND 6 2 1 3 53.0053217 -0.0000767 13 STRETCH 6 7 1.1158228 -0.0000109 14 STRETCH 6 8 1.1162739 -0.0000074 15 STRETCH 6 9 1.1152807 -0.0000070 16 SYM.CRD. -0.8620633 -0.0000324 17 SYM.CRD. -0.5605843 -0.0000148 18 SYM.CRD. 0.2408513 0.0000104 19 SYM.CRD. 0.1118983 -0.0000058 20 SYM.CRD. 1.6560488 0.0000064 21 TORSION 7 6 2 1 61.4801534 -0.0000477 22 STRETCH 10 2 1.1261716 -0.0000047 23 SYM.CRD. -5.0195005 0.0000051 24 SYM.CRD. 1.4758283 0.0000176 25 STRETCH 11 3 1.0023312 -0.0000043 26 SYM.CRD. -0.5399018 -0.0000103 27 PLA.BEND 11 3 2 4 -54.0524619 -0.0000156 28 STRETCH 12 4 1.1226059 -0.0000218 29 STRETCH 13 4 1.1199529 -0.0000377 30 SYM.CRD. 197.7337163 0.0000673 31 SYM.CRD. -2.0808130 0.0000026 32 SYM.CRD. 5.5097464 0.0000093 33 SYM.CRD. -2.2457953 -0.0000344 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001457 RMS GRADIENT = 0.0000460 NSERCH: 14 E= -48.7022569753 GRAD. MAX= 0.0001457 R.M.S.= 0.0000460 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000028990 PREDICTED ENERGY CHANGE WAS -0.0000028475 RATIO= 1.018 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.000658 RADIUS OF STEP TAKEN= 0.00066 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 15 ... COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0357307247 -1.1025066048 -0.3359677897 C 6.0 -0.7964916670 0.1112481370 -0.4741549659 N 7.0 0.1154740553 1.2402317780 -0.2562805554 C 6.0 1.2854702560 0.6540918196 0.3788405321 O 8.0 1.2000831976 -0.7959270994 0.1638791002 C 6.0 -1.9352106243 0.0208506709 0.5305191371 H 1.0 -1.5436896529 -0.0165450925 1.5747385688 H 1.0 -2.5122218631 -0.9137972416 0.3316138167 H 1.0 -2.6077838305 0.9039670829 0.4227918760 H 1.0 -1.1974219622 0.0782870724 -1.5259940212 H 1.0 0.3522823104 1.6759132704 -1.1273708697 H 1.0 1.2477247203 0.8216891996 1.4882423594 H 1.0 2.2634526305 0.9867507406 -0.0539071589 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7932748 1.4781375 2 STRETCH 2 3 2.7733007 1.4675676 3 STRETCH 3 4 2.7487752 1.4545893 4 STRETCH 4 5 2.7747808 1.4683509 5 STRETCH 5 1 2.4635784 1.3036697 6 BEND 5 1 2 1.9236678 110.2180484 7 BEND 1 2 3 1.8420554 105.5420005 8 BEND 2 3 4 1.8282953 104.7536021 9 BEND 3 4 5 1.8621327 106.6923468 10 BEND 4 5 1 1.9180307 109.8950613 11 TORSION 5 1 2 3 0.2033795 11.6527845 12 TORSION 1 2 3 4 -0.2898568 -16.6075702 13 TORSION 2 3 4 5 0.2780570 15.9314931 14 TORSION 3 4 5 1 -0.1627906 -9.3272161 15 TORSION 4 5 1 2 -0.0267031 -1.5299761 16 STRETCH 2 6 2.8747587 1.5212569 17 BEND 6 2 1 1.8869436 108.1139031 18 BEND 6 2 3 1.9963428 114.3820191 19 PLA.BEND 6 2 1 3 0.9253786 53.0202865 20 STRETCH 6 7 2.1086170 1.1158321 21 STRETCH 6 8 2.1094557 1.1162760 22 STRETCH 6 9 2.1075778 1.1152822 23 BEND 7 6 8 1.8965906 108.6666355 24 BEND 8 6 9 1.9114048 109.5154277 25 BEND 9 6 7 1.9055407 109.1794420 26 BEND 9 6 2 1.9183119 109.9111752 27 BEND 7 6 2 1.9362622 110.9396498 28 BEND 8 6 2 1.8954711 108.6024937 29 TORSION 7 6 2 1 1.0732338 61.4917696 30 STRETCH 10 2 2.1281007 1.1261425 31 BEND 10 2 1 1.8376859 105.2916443 32 BEND 10 2 3 1.9632065 112.4834454 33 BEND 10 2 6 1.9268883 110.4025695 34 STRETCH 11 3 1.8941568 1.0023447 35 BEND 11 3 2 1.9306885 110.6203033 36 BEND 11 3 4 1.9439750 111.3815614 37 PLA.BEND 11 3 2 4 -0.9433193 -54.0482171 38 STRETCH 12 4 2.1214529 1.1226246 39 STRETCH 13 4 2.1164780 1.1199920 40 BEND 12 4 13 1.9464179 111.5215315 41 BEND 12 4 3 1.9222761 110.1383048 42 BEND 13 4 3 1.9976030 114.4542196 43 BEND 12 4 5 1.8651734 106.8665646 44 BEND 13 4 5 1.8624368 106.7097665 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4781375 * 2.3454492 * 2.2712195 * 1.3036697 * 2 C 1.4781375 * 0.0000000 1.4675676 * 2.3144861 * 2.2839364 * 3 N 2.3454492 * 1.4675676 * 0.0000000 1.4545893 * 2.3449636 * 4 C 2.2712195 * 2.3144861 * 1.4545893 * 0.0000000 1.4683509 * 5 O 1.3036697 * 2.2839364 * 2.3449636 * 1.4683509 * 0.0000000 6 C 2.4284441 * 1.5212569 * 2.5122205 * 3.2858463 3.2606162 7 H 2.7064146 * 2.1846283 * 2.7721730 * 3.1438944 3.1821770 8 H 2.6407080 * 2.1549273 * 3.4482237 4.1088894 3.7179614 9 H 3.4043828 2.1711048 * 2.8267202 * 3.9015121 4.1781009 10 H 2.0811299 * 1.1261425 * 2.1647133 * 3.1819333 3.0607111 11 H 2.9062245 * 2.0480600 * 1.0023447 * 2.0453928 * 2.9148049 * 12 H 2.9153390 * 2.9213953 * 2.1214452 * 1.1226246 * 2.0911457 * 13 H 3.0671321 3.2103539 2.1723305 * 1.1199920 * 2.0871334 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4284441 * 2.7064146 * 2.6407080 * 3.4043828 2.0811299 * 2 C 1.5212569 * 2.1846283 * 2.1549273 * 2.1711048 * 1.1261425 * 3 N 2.5122205 * 2.7721730 * 3.4482237 2.8267202 * 2.1647133 * 4 C 3.2858463 3.1438944 4.1088894 3.9015121 3.1819333 5 O 3.2606162 3.1821770 3.7179614 4.1781009 3.0607111 6 C 0.0000000 1.1158321 * 1.1162760 * 1.1152822 * 2.1856069 * 7 H 1.1158321 * 0.0000000 1.8134153 * 1.8184115 * 3.1214479 8 H 1.1162760 * 1.8134153 * 0.0000000 1.8225566 * 2.4826673 * 9 H 1.1152822 * 1.8184115 * 1.8225566 * 0.0000000 2.5433510 * 10 H 2.1856069 * 3.1214479 2.4826673 * 2.5433510 * 0.0000000 11 H 3.2742107 3.7095175 4.1280287 3.4294164 2.2611708 * 12 H 3.4190135 2.9158382 * 4.2996396 4.0008625 3.9518363 13 H 4.3477914 4.2606833 5.1543938 4.8952058 3.8691083 11 H 12 H 13 H 1 O 2.9062245 * 2.9153390 * 3.0671321 2 C 2.0480600 * 2.9213953 * 3.2103539 3 N 1.0023447 * 2.1214452 * 2.1723305 * 4 C 2.0453928 * 1.1226246 * 1.1199920 * 5 O 2.9148049 * 2.0911457 * 2.0871334 * 6 C 3.2742107 3.4190135 4.3477914 7 H 3.7095175 2.9158382 * 4.2606833 8 H 4.1280287 4.2996396 5.1543938 9 H 3.4294164 4.0008625 4.8952058 10 H 2.2611708 * 3.9518363 3.8691083 11 H 0.0000000 2.8936047 * 2.2977905 * 12 H 2.8936047 * 0.0000000 1.8539616 * 13 H 2.2977905 * 1.8539616 * 0.0000000 * ... LESS THAN 3.000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 2933 WORDS. ...... END OF ONE- AND TWO-ELECTRON INTEGRALS...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 27.91% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 27.59% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -48.7022569894 -48.7022569894 0.000078746 0.000000000 2 1 0 -48.7022570366 -0.0000000472 0.000034252 0.000000000 3 2 0 -48.7022570451 -0.0000000085 0.000015406 0.000000000 4 3 0 -48.7022570470 -0.0000000019 0.000007271 0.000000000 5 4 0 -48.7022570475 -0.0000000005 0.000003762 0.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL R-AM1 ENERGY IS -48.7022570475 AFTER 5 ITERATIONS HEAT OF FORMATION IS -7.56646 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 26.97% NSERCH= 15 ENERGY= -48.7022570 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000626 -0.0000106 0.0000370 2 C 6.0 0.0000040 -0.0000071 -0.0000083 3 N 7.0 0.0000116 0.0000160 0.0000061 4 C 6.0 0.0000227 0.0000135 0.0000241 5 O 8.0 -0.0000672 -0.0000063 -0.0000439 6 C 6.0 0.0000042 0.0000298 -0.0000210 7 H 1.0 -0.0000084 -0.0000250 0.0000033 8 H 1.0 -0.0000030 -0.0000004 0.0000101 9 H 1.0 -0.0000022 -0.0000025 0.0000064 10 H 1.0 -0.0000008 -0.0000043 0.0000089 11 H 1.0 0.0000024 0.0000029 -0.0000081 12 H 1.0 -0.0000088 0.0000022 -0.0000136 13 H 1.0 -0.0000171 -0.0000081 -0.0000012 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.4781375 0.0000093 2 STRETCH 2 3 1.4675676 0.0000181 3 STRETCH 3 4 1.4545893 -0.0000087 4 STRETCH 4 5 1.4683509 0.0000086 5 STRETCH 5 1 1.3036697 -0.0000675 6 SYM.CRD. 0.8008676 -0.0000360 7 SYM.CRD. 0.4520536 -0.0000073 8 SYM.CRD. 25.3243364 0.0000033 9 SYM.CRD. -10.6359053 0.0000093 10 STRETCH 2 6 1.5212569 0.0000063 11 SYM.CRD. -4.4322273 -0.0000111 12 PLA.BEND 6 2 1 3 53.0202865 -0.0000258 13 STRETCH 6 7 1.1158321 0.0000010 14 STRETCH 6 8 1.1162760 0.0000001 15 STRETCH 6 9 1.1152822 -0.0000013 16 SYM.CRD. -0.8539793 -0.0000227 17 SYM.CRD. -0.5558703 -0.0000078 18 SYM.CRD. 0.2375778 0.0000033 19 SYM.CRD. 0.1143940 -0.0000012 20 SYM.CRD. 1.6526189 -0.0000003 21 TORSION 7 6 2 1 61.4917696 -0.0000423 22 STRETCH 10 2 1.1261425 -0.0000080 23 SYM.CRD. -5.0225669 -0.0000036 24 SYM.CRD. 1.4714014 0.0000095 25 STRETCH 11 3 1.0023447 0.0000088 26 SYM.CRD. -0.5382908 -0.0000002 27 PLA.BEND 11 3 2 4 -54.0482171 -0.0000020 28 STRETCH 12 4 1.1226246 -0.0000128 29 STRETCH 13 4 1.1199920 -0.0000169 30 SYM.CRD. 197.7254248 0.0000241 31 SYM.CRD. -2.0795583 0.0000048 32 SYM.CRD. 5.5080966 -0.0000077 33 SYM.CRD. -2.2363565 -0.0000099 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000672 RMS GRADIENT = 0.0000207 NSERCH: 15 E= -48.7022570475 GRAD. MAX= 0.0000672 R.M.S.= 0.0000207 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0357307247 -1.1025066048 -0.3359677897 C 6.0 -0.7964916670 0.1112481370 -0.4741549659 N 7.0 0.1154740553 1.2402317780 -0.2562805554 C 6.0 1.2854702560 0.6540918196 0.3788405321 O 8.0 1.2000831976 -0.7959270994 0.1638791002 C 6.0 -1.9352106243 0.0208506709 0.5305191371 H 1.0 -1.5436896529 -0.0165450925 1.5747385688 H 1.0 -2.5122218631 -0.9137972416 0.3316138167 H 1.0 -2.6077838305 0.9039670829 0.4227918760 H 1.0 -1.1974219622 0.0782870724 -1.5259940212 H 1.0 0.3522823104 1.6759132704 -1.1273708697 H 1.0 1.2477247203 0.8216891996 1.4882423594 H 1.0 2.2634526305 0.9867507406 -0.0539071589 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.7932748 1.4781375 2 STRETCH 2 3 2.7733007 1.4675676 3 STRETCH 3 4 2.7487752 1.4545893 4 STRETCH 4 5 2.7747808 1.4683509 5 STRETCH 5 1 2.4635784 1.3036697 6 BEND 5 1 2 1.9236678 110.2180484 7 BEND 1 2 3 1.8420554 105.5420005 8 BEND 2 3 4 1.8282953 104.7536021 9 BEND 3 4 5 1.8621327 106.6923468 10 BEND 4 5 1 1.9180307 109.8950613 11 TORSION 5 1 2 3 0.2033795 11.6527845 12 TORSION 1 2 3 4 -0.2898568 -16.6075702 13 TORSION 2 3 4 5 0.2780570 15.9314931 14 TORSION 3 4 5 1 -0.1627906 -9.3272161 15 TORSION 4 5 1 2 -0.0267031 -1.5299761 16 STRETCH 2 6 2.8747587 1.5212569 17 BEND 6 2 1 1.8869436 108.1139031 18 BEND 6 2 3 1.9963428 114.3820191 19 PLA.BEND 6 2 1 3 0.9253786 53.0202865 20 STRETCH 6 7 2.1086170 1.1158321 21 STRETCH 6 8 2.1094557 1.1162760 22 STRETCH 6 9 2.1075778 1.1152822 23 BEND 7 6 8 1.8965906 108.6666355 24 BEND 8 6 9 1.9114048 109.5154277 25 BEND 9 6 7 1.9055407 109.1794420 26 BEND 9 6 2 1.9183119 109.9111752 27 BEND 7 6 2 1.9362622 110.9396498 28 BEND 8 6 2 1.8954711 108.6024937 29 TORSION 7 6 2 1 1.0732338 61.4917696 30 STRETCH 10 2 2.1281007 1.1261425 31 BEND 10 2 1 1.8376859 105.2916443 32 BEND 10 2 3 1.9632065 112.4834454 33 BEND 10 2 6 1.9268883 110.4025695 34 STRETCH 11 3 1.8941568 1.0023447 35 BEND 11 3 2 1.9306885 110.6203033 36 BEND 11 3 4 1.9439750 111.3815614 37 PLA.BEND 11 3 2 4 -0.9433193 -54.0482171 38 STRETCH 12 4 2.1214529 1.1226246 39 STRETCH 13 4 2.1164780 1.1199920 40 BEND 12 4 13 1.9464179 111.5215315 41 BEND 12 4 3 1.9222761 110.1383048 42 BEND 13 4 3 1.9976030 114.4542196 43 BEND 12 4 5 1.8651734 106.8665646 44 BEND 13 4 5 1.8624368 106.7097665 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 O 2 C 3 N 4 C 5 O 1 O 0.0000000 1.4781375 * 2.3454492 * 2.2712195 * 1.3036697 * 2 C 1.4781375 * 0.0000000 1.4675676 * 2.3144861 * 2.2839364 * 3 N 2.3454492 * 1.4675676 * 0.0000000 1.4545893 * 2.3449636 * 4 C 2.2712195 * 2.3144861 * 1.4545893 * 0.0000000 1.4683509 * 5 O 1.3036697 * 2.2839364 * 2.3449636 * 1.4683509 * 0.0000000 6 C 2.4284441 * 1.5212569 * 2.5122205 * 3.2858463 3.2606162 7 H 2.7064146 * 2.1846283 * 2.7721730 * 3.1438944 3.1821770 8 H 2.6407080 * 2.1549273 * 3.4482237 4.1088894 3.7179614 9 H 3.4043828 2.1711048 * 2.8267202 * 3.9015121 4.1781009 10 H 2.0811299 * 1.1261425 * 2.1647133 * 3.1819333 3.0607111 11 H 2.9062245 * 2.0480600 * 1.0023447 * 2.0453928 * 2.9148049 * 12 H 2.9153390 * 2.9213953 * 2.1214452 * 1.1226246 * 2.0911457 * 13 H 3.0671321 3.2103539 2.1723305 * 1.1199920 * 2.0871334 * 6 C 7 H 8 H 9 H 10 H 1 O 2.4284441 * 2.7064146 * 2.6407080 * 3.4043828 2.0811299 * 2 C 1.5212569 * 2.1846283 * 2.1549273 * 2.1711048 * 1.1261425 * 3 N 2.5122205 * 2.7721730 * 3.4482237 2.8267202 * 2.1647133 * 4 C 3.2858463 3.1438944 4.1088894 3.9015121 3.1819333 5 O 3.2606162 3.1821770 3.7179614 4.1781009 3.0607111 6 C 0.0000000 1.1158321 * 1.1162760 * 1.1152822 * 2.1856069 * 7 H 1.1158321 * 0.0000000 1.8134153 * 1.8184115 * 3.1214479 8 H 1.1162760 * 1.8134153 * 0.0000000 1.8225566 * 2.4826673 * 9 H 1.1152822 * 1.8184115 * 1.8225566 * 0.0000000 2.5433510 * 10 H 2.1856069 * 3.1214479 2.4826673 * 2.5433510 * 0.0000000 11 H 3.2742107 3.7095175 4.1280287 3.4294164 2.2611708 * 12 H 3.4190135 2.9158382 * 4.2996396 4.0008625 3.9518363 13 H 4.3477914 4.2606833 5.1543938 4.8952058 3.8691083 11 H 12 H 13 H 1 O 2.9062245 * 2.9153390 * 3.0671321 2 C 2.0480600 * 2.9213953 * 3.2103539 3 N 1.0023447 * 2.1214452 * 2.1723305 * 4 C 2.0453928 * 1.1226246 * 1.1199920 * 5 O 2.9148049 * 2.0911457 * 2.0871334 * 6 C 3.2742107 3.4190135 4.3477914 7 H 3.7095175 2.9158382 * 4.2606833 8 H 4.1280287 4.2996396 5.1543938 9 H 3.4294164 4.0008625 4.8952058 10 H 2.2611708 * 3.9518363 3.8691083 11 H 0.0000000 2.8936047 * 2.2977905 * 12 H 2.8936047 * 0.0000000 1.8539616 * 13 H 2.2977905 * 1.8539616 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 129.3980291805 ELECTRONIC ENERGY = -178.1002862280 TOTAL ENERGY = -48.7022570475 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 O -0.1649 6.1649 2 C 0.0585 3.9415 3 N -0.2981 5.2981 4 C 0.0053 3.9947 5 O -0.1646 6.1646 6 C -0.2168 4.2168 7 H 0.0966 0.9034 8 H 0.0933 0.9067 9 H 0.0920 0.9080 10 H 0.1094 0.8906 11 H 0.1675 0.8325 12 H 0.1167 0.8833 13 H 0.1054 0.8946 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.479142 2.132141 -0.764380 2.315141 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 26.97% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -48.7022570475 6.245774234E-05-1.048862864E-05 3.662151636E-05 3.885470557E-06-6.874269733E-06 -8.155595070E-06 1.168630224E-05 1.605954079E-05 6.492914688E-06 2.282690031E-05 1.327974788E-05 2.411438461E-05-6.724110755E-05-6.480600673E-06-4.442075037E-05 4.334349078E-06 2.979407544E-05-2.068407750E-05-8.336873226E-06-2.502567846E-05 3.347129978E-06-2.974880475E-06-4.028413972E-07 1.014753210E-05-2.236874236E-06 -2.493616780E-06 6.475658244E-06-8.134969815E-07-4.284493248E-06 8.960352249E-06 2.365116687E-06 2.882712152E-06-8.070911973E-06-8.813695062E-06 2.159095138E-06 -1.362419625E-05-1.713895369E-05-8.125042479E-06-1.203957062E-06 -4.791420034E-01 2.132140972E+00-7.643795435E-01 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 27.78% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:37 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.161 + 0.94 = 0.256 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 63720 Jun 20 13:28 /mnt/disk2/nikita/scr/exam25.dat -rw-r--r-- 1 nikita 5088 Jun 20 13:28 /mnt/disk2/nikita/scr/exam25.F05 -rw-r--r-- 1 nikita 0 Jun 20 13:28 /mnt/disk2/nikita/scr/exam25.F08 -rw-r--r-- 1 nikita 1766880 Jun 20 13:28 /mnt/disk2/nikita/scr/exam25.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:40 EDT 2013 0.242u 0.151s 0:04.28 9.1% 0+0k 0+0io 0pf+0w