----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:44 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 192663528 480335272 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 exam27.inp to your run's scratch directory... cp tests/standard/exam27.inp /mnt/disk2/nikita/scr/exam27.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam27 -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 exam27 ****************************************************** * 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 13:28:44 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM27. INPUT CARD>! NH3 semi-empirical DRC calculation INPUT CARD>! INPUT CARD>! The dynamic reaction coordinate is initiated at the INPUT CARD>! planar inversion transition state, with a velocity INPUT CARD>! parallel to the mode with imaginary frequency. The INPUT CARD>! reactive trajectory is given one kcal/mole energy in INPUT CARD>! excess of the amount needed to traverse the barrier. INPUT CARD>! The trajectory is analyzed in terms of the equilibrium INPUT CARD>! geometry's coordinates and normal modes. Because INPUT CARD>! this is a test run, the trajectory is stopped after INPUT CARD>! a much too short time interval. INPUT CARD>! INPUT CARD>! The last point on the trajectory has INPUT CARD>! T=0.00163, V=-9.12874, E=-9.12710, INPUT CARD>! q(L6)=-0.153112, p(L6)=-0.014313, INPUT CARD>! velocity(H,z)=0.028857623667 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=DRC $END INPUT CARD> $SYSTEM timlim=1 $END INPUT CARD> $BASIS GBASIS=AM1 $END INPUT CARD> $DATA INPUT CARD>ammonia...DRC starting from the planar transition state INPUT CARD>C1 INPUT CARD>NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 INPUT CARD>HYDROGEN 1.0 -0.4882960784 0.8457536168 0.0000000000 INPUT CARD>HYDROGEN 1.0 -0.4882960784 -0.8457536168 0.0000000000 INPUT CARD>HYDROGEN 1.0 0.9765921567 0.0000000000 0.0000000000 INPUT CARD> $END INPUT CARD> $DRC NPRTSM=1 NSTEP=10 DELTAT=0.1 NMANAL=.TRUE. EKIN=1.0 HESS2=MIN INPUT CARD> VEL(1)=0.0 0.0 -0.1128, INPUT CARD> 0.0 0.0 0.5213, INPUT CARD> 0.0 0.0 0.5213, INPUT CARD> 0.0 0.0 0.5213 INPUT CARD> C0(1)=0.0000000000 0.0000000000 0.0291576578 INPUT CARD> -0.4692651161 0.8127910232 -0.3097192193 INPUT CARD> -0.4692651161 -0.8127910232 -0.3097192193 INPUT CARD> 0.9385302321 0.0000000000 -0.3097192193 $END INPUT CARD> INPUT CARD>------ hessian at the reference geometry, which is the INPUT CARD>------ pyramidal minimum given as C0 above. INPUT CARD> INPUT CARD> $HESS2 INPUT CARD>ENERGY IS -9.1354556210 E(NUC) IS 6.8369847904 INPUT CARD> 1 1 6.16231432E-01 3.45452916E-11-1.03923982E-05-1.35977630E-01 1.20300561E-01 INPUT CARD> 1 2-7.41222813E-02-1.35977630E-01-1.20300561E-01-7.41222814E-02-3.44360253E-01 INPUT CARD> 1 3 0.00000000E+00 1.48254955E-01 INPUT CARD> 2 1 3.45452916E-11 6.16231430E-01 2.07271754E-10 1.20308981E-01-2.74894516E-01 INPUT CARD> 2 2 1.28389557E-01-1.20308981E-01-2.74894516E-01-1.28389558E-01-6.90905830E-11 INPUT CARD> 2 3-6.65264796E-02 0.00000000E+00 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 --------- ammonia...DRC starting from the planar transition state THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z NITROGEN 7.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 -0.9227457891 1.5982425889 0.0000000000 HYDROGEN 1.0 -0.9227457891 -1.5982425889 0.0000000000 HYDROGEN 1.0 1.8454915779 0.0000000000 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 NITR 2 HYDR 3 HYDR 4 HYDR 1 NITR 0.0000000 0.9765922 * 0.9765922 * 0.9765922 * 2 HYDR 0.9765922 * 0.0000000 1.6915072 * 1.6915072 * 3 HYDR 0.9765922 * 1.6915072 * 0.0000000 1.6915072 * 4 HYDR 0.9765922 * 1.6915072 * 1.6915072 * 0.0000000 * ... LESS THAN 3.000 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 12.3176128678 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) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) THERE ARE 1 HEAVY AND 3 LIGHT ATOMS, YIELDING A TOTAL OF 33 MOPAC 2E- INTEGRALS. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=DRC EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 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 7 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= F ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% $HESS2 GROUP READ FROM CARDS ENERGY IS -9.1354556210 E(NUC) IS 6.8369847904 ------------------------------ PARAMETERS FOR DRC CALCULATION ------------------------------ NSTEP = 10 DELTAT = 0.1000 FS TOTIME = 0.0000 FS NPRT = 0 NPUN = 0 NPRTSM = 1 NMANAL = T NHESTS = 0 VIBLVL = F NFRGPR = 0 NVEL = F EKIN = .00159 HARTREE NORMALIZED INITIAL VELOCITY VECTOR ATOM 1 VEL= 0.00000000 0.00000000 -0.11261035 ATOM 2 VEL= 0.00000000 0.00000000 0.52154907 ATOM 3 VEL= 0.00000000 0.00000000 0.52154907 ATOM 4 VEL= 0.00000000 0.00000000 0.52154907 EQUILIBRIUM GEOMETRY EXPANSION CENTER ATOM 1 C0= 0.00000000 0.00000000 0.11371575 BOHR ATOM 2 C0= -0.88678249 1.53595232 -0.52666869 BOHR ATOM 3 C0= -0.88678249 -1.53595232 -0.52666869 BOHR ATOM 4 C0= 1.77356497 0.00000000 -0.52666869 BOHR ATOMIC ISOTOPES USED DURING THIS CALCULATION ARE 1= 14.003070 2= 1.007825 3= 1.007825 4= 1.007825 ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.0 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). 4 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS). 1=A 2=A 3=A 4=A 5=A 6=A 7=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 33.33% -------------------------- R-AM1 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.9005995655 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 538 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.0224221816 -9.0224221816 0.310702892 0.000000000 2 1 0 -9.1223308115 -0.0999086299 0.064202254 0.000000000 3 2 0 -9.1282370096 -0.0059061980 0.013946184 0.000000000 4 3 0 -9.1286552210 -0.0004182115 0.004857838 0.000000000 5 0 0 -9.1286916880 -0.0000364670 0.002704712 0.000000000 6 1 0 -9.1286961082 -0.0000044202 0.000007350 0.000000000 7 2 0 -9.1286961082 -0.0000000001 0.000002746 0.000000000 8 3 0 -9.1286961082 0.0000000000 0.000001024 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 -9.1286961082 AFTER 8 ITERATIONS HEAT OF FORMATION IS -3.04162 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.1849 -0.5938 -0.5938 -0.3515 0.1528 A A A A A 1 N 1 S 0.844456 0.000000 0.000000 0.000000 0.535625 2 N 1 X 0.000000 0.735233 0.000003 0.000000 0.000000 3 N 1 Y 0.000000 -0.000003 0.735233 0.000000 0.000000 4 N 1 Z 0.000000 0.000000 0.000000 1.000000 0.000000 5 H 2 S 0.309243 -0.276719 0.479286 0.000000 -0.487547 6 H 3 S 0.309243 -0.276714 -0.479288 0.000000 -0.487547 7 H 4 S 0.309243 0.553433 0.000003 0.000000 -0.487547 6 7 0.2654 0.2654 A A 1 N 1 S 0.000000 0.000000 2 N 1 X -0.000004 0.677814 3 N 1 Y 0.677814 0.000004 4 N 1 Z 0.000000 0.000000 5 H 2 S -0.519890 0.300155 6 H 3 S 0.519887 0.300161 7 H 4 S 0.000004 -0.600315 ...... 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 16.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 N -0.5885 5.5885 2 H 0.1962 0.8038 3 H 0.1962 0.8038 4 H 0.1962 0.8038 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 16.67% ************************ START OF DRC CALCULATION ************************ --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.0000 L 1 1.007997 0.052824 0.00159 -9.12870 -9.12710 L 2 0.000000 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.138966 -0.014065 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00616 1.0 -0.92275 1.59824 0.00000 0.00000 0.00000 0.02851 1.0 -0.92275 -1.59824 0.00000 0.00000 0.00000 0.02851 1.0 1.84549 0.00000 0.00000 0.00000 0.00000 0.02851 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.000000000 2 HYDROGEN -0.000006912 0.000011971 0.000000000 3 HYDROGEN -0.000006912 -0.000011971 0.000000000 4 HYDROGEN 0.000013823 0.000000000 0.000000000 MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.1 SECONDS, CPU UTILIZATION IS 14.29% ...... 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 14.29% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286939794 -9.1286939794 0.001130523 0.000000000 2 1 0 -9.1286957249 -0.0000017455 0.000626011 0.000000000 3 2 0 -9.1286962601 -0.0000005352 0.000346646 0.000000000 4 3 0 -9.1286964243 -0.0000001641 0.000191952 0.000000000 5 4 0 -9.1286964746 -0.0000000503 0.000106291 0.000000000 6 5 0 -9.1286964900 -0.0000000154 0.000058858 0.000000000 7 6 0 -9.1286964947 -0.0000000047 0.000032592 0.000000000 8 7 0 -9.1286964962 -0.0000000015 0.000018048 0.000000000 9 8 0 -9.1286964966 -0.0000000004 0.000009994 0.000000000 10 9 0 -9.1286964968 -0.0000000001 0.000005534 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 -9.1286964968 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.04186 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.1000 L 1 1.013279 0.052823 0.00159 -9.12870 -9.12710 L 2 0.000000 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.140372 -0.014067 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00062 0.00000 0.00000 -0.00616 1.0 -0.92275 1.59824 0.00285 0.00000 0.00000 0.02851 1.0 -0.92275 -1.59824 0.00285 0.00000 0.00000 0.02851 1.0 1.84549 0.00000 0.00285 0.00000 0.00000 0.02851 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.000220255 2 HYDROGEN -0.000007456 0.000012914 -0.000073418 3 HYDROGEN -0.000007456 -0.000012914 -0.000073418 4 HYDROGEN 0.000014911 0.000000000 -0.000073418 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0003257502 HYDROGEN 1.0 -0.4882960614 0.8457535873 0.0015086954 HYDROGEN 1.0 -0.4882960614 -0.8457535873 0.0015086954 HYDROGEN 1.0 0.9765921227 0.0000000000 0.0015086954 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.1000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000011 0.000000000000 -0.006155786115 0.000000643036 -0.000001113681 0.028510208905 0.000000643036 0.000001113681 0.028510208905 -0.000001285920 0.000000000000 0.028510208905 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.1 SECONDS, CPU UTILIZATION IS 18.18% ...... 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 18.18% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286951309 -9.1286951309 0.001133714 0.000000000 2 1 0 -9.1286968864 -0.0000017555 0.000627777 0.000000000 3 2 0 -9.1286974247 -0.0000005383 0.000347626 0.000000000 4 3 0 -9.1286975898 -0.0000001651 0.000192496 0.000000000 5 4 0 -9.1286976404 -0.0000000506 0.000106595 0.000000000 6 5 0 -9.1286976559 -0.0000000155 0.000059027 0.000000000 7 6 0 -9.1286976606 -0.0000000048 0.000032686 0.000000000 8 7 0 -9.1286976621 -0.0000000015 0.000018100 0.000000000 9 8 0 -9.1286976626 -0.0000000004 0.000010023 0.000000000 10 9 0 -9.1286976627 -0.0000000001 0.000005550 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 -9.1286976627 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.04259 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 13.33% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.2000 L 1 1.018562 0.052848 0.00160 -9.12870 -9.12710 L 2 0.000000 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.141779 -0.014076 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00123 0.00000 0.00000 -0.00616 1.0 -0.92275 1.59824 0.00570 0.00000 0.00000 0.02852 1.0 -0.92275 -1.59824 0.00570 0.00000 0.00000 0.02852 1.0 1.84549 0.00000 0.00570 0.00000 0.00000 0.02852 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.000444411 2 HYDROGEN -0.000009084 0.000015733 -0.000148137 3 HYDROGEN -0.000009084 -0.000015733 -0.000148137 4 HYDROGEN 0.000018166 0.000000000 -0.000148137 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0006515524 HYDROGEN 1.0 -0.4882960086 0.8457534958 0.0030176317 HYDROGEN 1.0 -0.4882960086 -0.8457534958 0.0030176317 HYDROGEN 1.0 0.9765920170 0.0000000000 0.0030176317 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.2000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000022 0.000000000000 -0.006158748814 0.000001362155 -0.000002359141 0.028523930496 0.000001362155 0.000002359141 0.028523930496 -0.000002724003 0.000000000000 0.028523930496 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.1 SECONDS, CPU UTILIZATION IS 13.33% ...... 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 13.33% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286970722 -9.1286970722 0.001134287 0.000000000 2 1 0 -9.1286988298 -0.0000017576 0.000628102 0.000000000 3 2 0 -9.1286993687 -0.0000005389 0.000347813 0.000000000 4 3 0 -9.1286995340 -0.0000001653 0.000192604 0.000000000 5 4 0 -9.1286995847 -0.0000000507 0.000106657 0.000000000 6 5 0 -9.1286996002 -0.0000000155 0.000059063 0.000000000 7 6 0 -9.1286996050 -0.0000000048 0.000032707 0.000000000 8 7 0 -9.1286996065 -0.0000000015 0.000018112 0.000000000 9 8 0 -9.1286996069 -0.0000000004 0.000010030 0.000000000 10 9 0 -9.1286996070 -0.0000000001 0.000005554 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 -9.1286996070 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.04381 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 10.53% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.3000 L 1 1.023849 0.052880 0.00160 -9.12870 -9.12710 L 2 0.000000 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.143187 -0.014088 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00185 0.00000 0.00000 -0.00616 1.0 -0.92275 1.59824 0.00856 0.00000 0.00000 0.02854 1.0 -0.92275 -1.59824 0.00856 0.00000 0.00000 0.02854 1.0 1.84549 0.00000 0.00856 0.00000 0.00000 0.02854 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.000668593 2 HYDROGEN -0.000011790 0.000020419 -0.000222864 3 HYDROGEN -0.000011790 -0.000020419 -0.000222864 4 HYDROGEN 0.000023578 0.000000000 -0.000222864 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0009775515 HYDROGEN 1.0 -0.4882959121 0.8457533288 0.0045274800 HYDROGEN 1.0 -0.4882959121 -0.8457533288 0.0045274800 HYDROGEN 1.0 0.9765918242 0.0000000000 0.0045274800 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.3000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000033 0.000000000000 -0.006162524524 0.000002324918 -0.000004026607 0.028541417502 0.000002324918 0.000004026607 0.028541417503 -0.000004649379 0.000000000000 0.028541417502 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.2 SECONDS, CPU UTILIZATION IS 10.53% ...... 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 10.53% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1286997927 -9.1286997927 0.001134935 0.000000000 2 1 0 -9.1287015527 -0.0000017600 0.000628477 0.000000000 3 2 0 -9.1287020925 -0.0000005397 0.000348031 0.000000000 4 3 0 -9.1287022580 -0.0000001655 0.000192732 0.000000000 5 4 0 -9.1287023088 -0.0000000508 0.000106732 0.000000000 6 5 0 -9.1287023243 -0.0000000156 0.000059107 0.000000000 7 6 0 -9.1287023291 -0.0000000048 0.000032733 0.000000000 8 7 0 -9.1287023306 -0.0000000015 0.000018127 0.000000000 9 8 0 -9.1287023310 -0.0000000004 0.000010039 0.000000000 10 9 0 -9.1287023312 -0.0000000001 0.000005559 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 -9.1287023312 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.04552 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 8.70% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.4000 L 1 1.029139 0.052924 0.00160 -9.12870 -9.12710 L 2 0.000000 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.144597 -0.014104 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00246 0.00000 0.00000 -0.00617 1.0 -0.92275 1.59824 0.01141 0.00000 -0.00001 0.02857 1.0 -0.92275 -1.59824 0.01141 0.00000 0.00001 0.02857 1.0 1.84549 0.00000 0.01141 -0.00001 0.00000 0.02857 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.000892761 2 HYDROGEN -0.000015562 0.000026953 -0.000297587 3 HYDROGEN -0.000015562 -0.000026953 -0.000297587 4 HYDROGEN 0.000031122 0.000000000 -0.000297587 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0013037900 HYDROGEN 1.0 -0.4882957572 0.8457530605 0.0060384367 HYDROGEN 1.0 -0.4882957572 -0.8457530605 0.0060384367 HYDROGEN 1.0 0.9765915143 0.0000000000 0.0060384367 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.4000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000044 0.000000000000 -0.006167767138 0.000003589367 -0.000006216607 0.028565698400 0.000003589369 0.000006216609 0.028565698400 -0.000007178128 0.000000000000 0.028565698400 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.2 SECONDS, CPU UTILIZATION IS 8.70% ...... 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 8.70% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287032937 -9.1287032937 0.001135787 0.000000000 2 1 0 -9.1287050570 -0.0000017633 0.000628974 0.000000000 3 2 0 -9.1287055978 -0.0000005408 0.000348322 0.000000000 4 3 0 -9.1287057636 -0.0000001659 0.000192903 0.000000000 5 4 0 -9.1287058145 -0.0000000509 0.000106832 0.000000000 6 5 0 -9.1287058301 -0.0000000156 0.000059166 0.000000000 7 6 0 -9.1287058349 -0.0000000048 0.000032767 0.000000000 8 7 0 -9.1287058364 -0.0000000015 0.000018147 0.000000000 9 8 0 -9.1287058368 -0.0000000005 0.000010050 0.000000000 10 9 0 -9.1287058370 -0.0000000001 0.000005566 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 -9.1287058370 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.04772 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 14.81% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.5000 L 1 1.034434 0.052980 0.00160 -9.12871 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000005 0.000001 L 6 -0.146008 -0.014125 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00308 0.00000 0.00000 -0.00617 1.0 -0.92274 1.59824 0.01427 0.00001 -0.00001 0.02860 1.0 -0.92274 -1.59824 0.01427 0.00001 0.00001 0.02860 1.0 1.84549 0.00000 0.01427 -0.00001 0.00000 0.02860 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.001116908 2 HYDROGEN -0.000020386 0.000035309 -0.000372303 3 HYDROGEN -0.000020386 -0.000035309 -0.000372303 4 HYDROGEN 0.000040771 0.000000000 -0.000372303 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0016303456 HYDROGEN 1.0 -0.4882955252 0.8457526587 0.0075508623 HYDROGEN 1.0 -0.4882955252 -0.8457526587 0.0075508623 HYDROGEN 1.0 0.9765910504 0.0000000000 0.0075508623 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.5000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000055 0.000000000000 -0.006174521196 0.000005253901 -0.000009099573 0.028596979477 0.000005253901 0.000009099573 0.028596979477 -0.000010507044 0.000000000000 0.028596979477 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.3 SECONDS, CPU UTILIZATION IS 14.81% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 14.81% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287075777 -9.1287075777 0.001136851 0.000000000 2 1 0 -9.1287093451 -0.0000017674 0.000629596 0.000000000 3 2 0 -9.1287098872 -0.0000005421 0.000348687 0.000000000 4 3 0 -9.1287100535 -0.0000001663 0.000193117 0.000000000 5 4 0 -9.1287101045 -0.0000000510 0.000106958 0.000000000 6 5 0 -9.1287101201 -0.0000000156 0.000059239 0.000000000 7 6 0 -9.1287101249 -0.0000000048 0.000032810 0.000000000 8 7 0 -9.1287101264 -0.0000000015 0.000018172 0.000000000 9 8 0 -9.1287101268 -0.0000000005 0.000010065 0.000000000 10 9 0 -9.1287101270 -0.0000000001 0.000005575 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 -9.1287101270 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.05042 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 12.90% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.6000 L 1 1.039735 0.053049 0.00161 -9.12871 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000006 0.000001 L 6 -0.147422 -0.014152 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00370 0.00000 0.00000 -0.00618 1.0 -0.92274 1.59824 0.01713 0.00001 -0.00001 0.02864 1.0 -0.92274 -1.59824 0.01713 0.00001 0.00001 0.02864 1.0 1.84549 0.00000 0.01713 -0.00001 0.00000 0.02864 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.001341031 2 HYDROGEN -0.000026244 0.000045455 -0.000447010 3 HYDROGEN -0.000026244 -0.000045455 -0.000447010 4 HYDROGEN 0.000052486 0.000000000 -0.000447010 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0019572983 HYDROGEN 1.0 -0.4882951924 0.8457520822 0.0090651271 HYDROGEN 1.0 -0.4882951924 -0.8457520822 0.0090651271 HYDROGEN 1.0 0.9765903848 0.0000000000 0.0090651271 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.6000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000065 0.000000000000 -0.006182775994 0.000007415600 -0.000012843659 0.028635211151 0.000007415602 0.000012843660 0.028635211151 -0.000014830300 0.000000000000 0.028635211152 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.3 SECONDS, CPU UTILIZATION IS 12.90% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 12.90% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287126478 -9.1287126478 0.001138125 0.000000000 2 1 0 -9.1287144201 -0.0000017723 0.000630344 0.000000000 3 2 0 -9.1287149638 -0.0000005437 0.000349126 0.000000000 4 3 0 -9.1287151306 -0.0000001668 0.000193374 0.000000000 5 4 0 -9.1287151817 -0.0000000512 0.000107109 0.000000000 6 5 0 -9.1287151974 -0.0000000157 0.000059327 0.000000000 7 6 0 -9.1287152022 -0.0000000048 0.000032861 0.000000000 8 7 0 -9.1287152037 -0.0000000015 0.000018202 0.000000000 9 8 0 -9.1287152042 -0.0000000005 0.000010082 0.000000000 10 9 0 -9.1287152043 -0.0000000001 0.000005585 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 -9.1287152043 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.05360 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 11.43% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.7000 L 1 1.045044 0.053130 0.00161 -9.12872 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000006 0.000001 L 6 -0.148839 -0.014183 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00432 0.00000 0.00000 -0.00619 1.0 -0.92274 1.59824 0.02000 0.00001 -0.00002 0.02868 1.0 -0.92274 -1.59824 0.02000 0.00001 0.00002 0.02868 1.0 1.84549 0.00000 0.02000 -0.00002 0.00000 0.02868 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000002 0.000000000 0.001565126 2 HYDROGEN -0.000033113 0.000057352 -0.000521709 3 HYDROGEN -0.000033113 -0.000057352 -0.000521709 4 HYDROGEN 0.000066224 0.000000000 -0.000521709 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0022847275 HYDROGEN 1.0 -0.4882947299 0.8457512813 0.0105815989 HYDROGEN 1.0 -0.4882947299 -0.8457512813 0.0105815989 HYDROGEN 1.0 0.9765894599 0.0000000000 0.0105815989 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.7000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000075 0.000000000000 -0.006192531303 0.000010169602 -0.000017613642 0.028680392366 0.000010169604 0.000017613644 0.028680392367 -0.000020338160 0.000000000000 0.028680392368 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.3 SECONDS, CPU UTILIZATION IS 11.43% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 11.43% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287185077 -9.1287185077 0.001139607 0.000000000 2 1 0 -9.1287202857 -0.0000017780 0.000631215 0.000000000 3 2 0 -9.1287208312 -0.0000005455 0.000349638 0.000000000 4 3 0 -9.1287209986 -0.0000001674 0.000193675 0.000000000 5 4 0 -9.1287210499 -0.0000000514 0.000107284 0.000000000 6 5 0 -9.1287210657 -0.0000000158 0.000059430 0.000000000 7 6 0 -9.1287210705 -0.0000000048 0.000032921 0.000000000 8 7 0 -9.1287210720 -0.0000000015 0.000018237 0.000000000 9 8 0 -9.1287210725 -0.0000000005 0.000010102 0.000000000 10 9 0 -9.1287210726 -0.0000000001 0.000005596 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 -9.1287210726 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.05729 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 9.76% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.8000 L 1 1.050362 0.053224 0.00162 -9.12872 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000006 0.000001 L 6 -0.150259 -0.014220 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00494 0.00000 0.00000 -0.00620 1.0 -0.92274 1.59824 0.02287 0.00001 -0.00002 0.02873 1.0 -0.92274 -1.59824 0.02287 0.00001 0.00002 0.02873 1.0 1.84548 0.00000 0.02287 -0.00003 0.00000 0.02873 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000001 0.000000000 0.001789189 2 HYDROGEN -0.000040966 0.000070955 -0.000596396 3 HYDROGEN -0.000040966 -0.000070955 -0.000596396 4 HYDROGEN 0.000081931 0.000000000 -0.000596396 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0026127127 HYDROGEN 1.0 -0.4882941040 0.8457501972 0.0121006455 HYDROGEN 1.0 -0.4882941040 -0.8457501972 0.0121006455 HYDROGEN 1.0 0.9765882082 0.0000000000 0.0121006455 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.8000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000085 0.000000000000 -0.006203786926 0.000013608778 -0.000023570384 0.028732522208 0.000013608780 0.000023570385 0.028732522208 -0.000027216372 0.000000000000 0.028732522209 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.4 SECONDS, CPU UTILIZATION IS 9.76% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 9.76% -------------------------- R-AM1 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287251615 -9.1287251615 0.001141299 0.000000000 2 1 0 -9.1287269461 -0.0000017846 0.000632211 0.000000000 3 2 0 -9.1287274937 -0.0000005476 0.000350223 0.000000000 4 3 0 -9.1287276618 -0.0000001681 0.000194018 0.000000000 5 4 0 -9.1287277134 -0.0000000516 0.000107486 0.000000000 6 5 0 -9.1287277292 -0.0000000158 0.000059548 0.000000000 7 6 0 -9.1287277341 -0.0000000049 0.000032990 0.000000000 8 7 0 -9.1287277356 -0.0000000015 0.000018277 0.000000000 9 8 0 -9.1287277360 -0.0000000005 0.000010126 0.000000000 10 9 0 -9.1287277362 -0.0000000001 0.000005610 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 -9.1287277362 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.06147 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 8.89% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 0.9000 L 1 1.055689 0.053329 0.00163 -9.12873 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000006 0.000001 L 6 -0.151683 -0.014264 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00556 0.00000 0.00000 -0.00622 1.0 -0.92274 1.59823 0.02574 0.00002 -0.00003 0.02879 1.0 -0.92274 -1.59823 0.02574 0.00002 0.00003 0.02879 1.0 1.84548 0.00000 0.02574 -0.00004 0.00000 0.02879 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000001 0.000000000 0.002013217 2 HYDROGEN -0.000049775 0.000086212 -0.000671072 3 HYDROGEN -0.000049775 -0.000086212 -0.000671072 4 HYDROGEN 0.000099549 0.000000000 -0.000671072 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0029413332 HYDROGEN 1.0 -0.4882932760 0.8457487630 0.0136226344 HYDROGEN 1.0 -0.4882932760 -0.8457487630 0.0136226344 HYDROGEN 1.0 0.9765865522 0.0000000000 0.0136226344 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 0.9000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000095 0.000000000000 -0.006216542646 0.000017823399 -0.000030870233 0.028791599676 0.000017823401 0.000030870234 0.028791599676 -0.000035645476 0.000000000000 0.028791599676 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END ******************** 1 ELECTRON INTEGRALS ******************** ************************** 1 AND 2 ELECTRON INTEGRALS ************************** MOPAC ONE- AND TWO-ELECTRON INTEGRALS REQUIRE 89 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= 0.5 SECONDS, CPU UTILIZATION IS 8.89% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 8.70% -------------------------- R-AM1 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.8999101104 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF ITERS= 538 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -9.1287326143 -9.1287326143 0.001143198 0.000000000 2 1 0 -9.1287344062 -0.0000017919 0.000633330 0.000000000 3 2 0 -9.1287349563 -0.0000005500 0.000350881 0.000000000 4 3 0 -9.1287351251 -0.0000001688 0.000194404 0.000000000 5 4 0 -9.1287351769 -0.0000000518 0.000107712 0.000000000 6 5 0 -9.1287351929 -0.0000000159 0.000059680 0.000000000 7 6 0 -9.1287351977 -0.0000000049 0.000033067 0.000000000 8 7 0 -9.1287351992 -0.0000000015 0.000018322 0.000000000 9 8 0 -9.1287351997 -0.0000000005 0.000010152 0.000000000 10 9 0 -9.1287351998 -0.0000000001 0.000005625 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 -9.1287351998 AFTER 10 ITERATIONS HEAT OF FORMATION IS -3.06615 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -1.1848 -0.5938 -0.5938 -0.3516 0.1528 A A A A A 1 N 1 S 0.844418 0.000000 0.000000 -0.019577 0.535327 2 N 1 X 0.000000 0.000407 0.735207 0.000000 0.000000 3 N 1 Y 0.000000 0.735207 -0.000407 0.000000 0.000000 4 N 1 Z 0.008130 0.000000 0.000000 0.999685 0.023734 5 H 2 S 0.309242 0.479154 -0.276993 0.009058 -0.487463 6 H 3 S 0.309242 -0.479460 -0.276463 0.009058 -0.487463 7 H 4 S 0.309242 0.000306 0.553456 0.009058 -0.487463 6 7 0.2652 0.2652 A A 1 N 1 S 0.000000 0.000000 2 N 1 X 0.677842 0.000547 3 N 1 Y -0.000547 0.677842 4 N 1 Z 0.000000 0.000000 5 H 2 S 0.300566 -0.519628 6 H 3 S 0.299727 0.520112 7 H 4 S -0.600294 -0.000484 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 8.16% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 N -0.5878 5.5878 2 H 0.1959 0.8041 3 H 0.1959 0.8041 4 H 0.1959 0.8041 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.135101 0.135101 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 8.00% --------------------------------------------------------------------------- TIME MODE Q P KINETIC POTENTIAL TOTAL FS BOHR*SQRT(AMU) BOHR*SQRT(AMU)/FS E ENERGY ENERGY 1.0000 L 1 1.061028 0.053447 0.00163 -9.12874 -9.12710 L 2 0.000001 0.000000 L 3 -0.000004 0.000000 L 4 0.000000 0.000000 L 5 0.000006 0.000001 L 6 -0.153112 -0.014313 --------------------------------------------------------------------------- CARTESIAN COORDINATES (BOHR) VELOCITY (BOHR/FS) --------------------------------------------------------------------------- 7.0 0.00000 0.00000 -0.00618 0.00000 0.00000 -0.00623 1.0 -0.92274 1.59823 0.02863 0.00002 -0.00004 0.02886 1.0 -0.92274 -1.59823 0.02863 0.00002 0.00004 0.02886 1.0 1.84548 0.00000 0.02863 -0.00005 0.00000 0.02886 --------------------------------------------------------------------------- ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 NITROGEN 0.000000001 0.000000000 0.002237207 2 HYDROGEN -0.000059506 0.000103066 -0.000745736 3 HYDROGEN -0.000059506 -0.000103066 -0.000745736 4 HYDROGEN 0.000119011 0.000000000 -0.000745736 ----- RESTART INFORMATION FOR NEXT DRC RUN: COORDINATES (IN ANGSTROM) FOR $DATA GROUP ARE NITROGEN 7.0 0.0000000000 0.0000000000 -0.0032706684 HYDROGEN 1.0 -0.4882922025 0.8457469037 0.0151479335 HYDROGEN 1.0 -0.4882922025 -0.8457469037 0.0151479335 HYDROGEN 1.0 0.9765844052 0.0000000000 0.0151479335 $END $DRC NSTEP=?? DELTAT=0.1000 TOTIME= 1.0000 NPRTSM= 1 NMANAL=.T. NPRT= 0 NPUN= 0 NVEL=.TRUE. VEL(1)= -0.000000000105 0.000000000000 -0.006230798226 0.000022900796 -0.000039664458 0.028857623668 0.000022900799 0.000039664459 0.028857623667 -0.000045800138 0.000000000000 0.028857623667 HESS2=MIN C0(1) = 0.000000000 0.000000000 0.060175788 -0.469265116 0.812791023 -0.278701089 -0.469265116 -0.812791023 -0.278701089 0.938530232 0.000000000 -0.278701089 $END .... DONE WITH DRC SEGMENT .... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 8.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:44 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.29 + 0.30 = 0.60 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 2857 Jun 20 13:28 /mnt/disk2/nikita/scr/exam27.dat -rw-r--r-- 1 nikita 4071 Jun 20 13:28 /mnt/disk2/nikita/scr/exam27.F05 -rw-r--r-- 1 nikita 0 Jun 20 13:28 /mnt/disk2/nikita/scr/exam27.F08 -rw-r--r-- 1 nikita 1341520 Jun 20 13:28 /mnt/disk2/nikita/scr/exam27.F10 -rw-r--r-- 1 nikita 13860 Jun 20 13:28 /mnt/disk2/nikita/scr/exam27.trj ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:47 EDT 2013 0.252u 0.154s 0:03.90 10.2% 0+0k 0+0io 0pf+0w