----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:28 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 192662220 480336580 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 exam23.inp to your run's scratch directory... cp tests/standard/exam23.inp /mnt/disk2/nikita/scr/exam23.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam23 -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 exam23 ****************************************************** * 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 13:28:29 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM23. INPUT CARD>! semiempirical calculation, using the MOPAC/GAMESS combo INPUT CARD>! AM1 gets the geometry disasterously wrong! INPUT CARD>! INPUT CARD>! initial geometry, MNDO AM1 PM3 INPUT CARD>! HEAT OF FORMATION 105.14088 93.45997 46.89387 INPUT CARD>! RMS gradient 0.0818157 0.1008587 0.0366232 INPUT CARD>! optimized geometry (# steps), 8 10 7 INPUT CARD>! HEAT OF FORMATION 46.45648 -1.81730 -2.79646 INPUT CARD>! RMS gradient 0.0000063 0.0000062 0.0000187 INPUT CARD>! r(SiH) 1.42108 1.45806 1.52101 INPUT CARD>! a(HSiH) 101.956 120.000 96.298 INPUT CARD>! INPUT CARD>! At the optimized PM3 geometry, the charge on Si= -.4681, INPUT CARD>! and the dipole moment is 2.346 Debye. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT ICHARG=-1 $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=PM3 $END INPUT CARD> $DATA INPUT CARD>Silyl anion...comparison of semiempirical models INPUT CARD>Cnv 3 INPUT CARD> INPUT CARD>Si INPUT CARD>H 1 rSiH INPUT CARD>H 1 rSiH 2 aHSiH INPUT CARD>H 1 rSiH 2 aHSiH 3 aHSiH -1 INPUT CARD> INPUT CARD>rSiH=1.15 INPUT CARD>aHSiH=110.0 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=PM3 IGAUSS= 0 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Silyl anion...comparison of semiempirical models THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 3 YOUR FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.1500000 H 1 1.1500000 2 110.0000 H 1 1.1500000 2 110.0000 3 110.0000 -1 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 2.169 IYY= 2.169 IZZ= 3.577 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z SI 14.0 0.0000000000 0.0000000000 -0.0687845529 H 1.0 1.0277809601 -1.7801688419 0.6364797527 H 1.0 1.0277809601 1.7801688419 0.6364797527 H 1.0 -2.0555619201 0.0000000000 0.6364797527 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.1500000 * 1.1500000 * 1.1500000 * 2 H 1.1500000 * 0.0000000 1.8840497 * 1.8840497 * 3 H 1.1500000 * 1.8840497 * 0.0000000 1.8840497 * 4 H 1.1500000 * 1.8840497 * 1.8840497 * 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 = -1 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 20.1690901533 THE PARAMETERS USED IN THIS CALCULATION ARE DESCRIBED IN: H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). SI: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). THERE ARE 1 HEAVY AND 3 LIGHT ATOMS, YIELDING A TOTAL OF 33 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= -1 NZVAR = 0 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 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 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 4 1 2 1 2 1 3 2 2 1 4 4 1 3 1 5 2 3 1 4 6 2 3 1 2 THE DETERMINANT OF THE G MATRIX IS 10**( -2) ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 3, ORDER= 6 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 3 A2 = 0 E = 2 ..... 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% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS CARTESIAN COORDINATE OPTIMIZATION USING BADGER'S RULE FORCE CONSTANT GUESS PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 50 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T BEGINNING GEOMETRY SEARCH POINT NSERCH= 0 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.0363992205 H 1.0 -1.0877566025 0.0000000000 0.3368106047 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.0363992205 H 1.0 0.5438783013 -0.9420248509 0.3368106047 H 1.0 0.5438783013 0.9420248509 0.3368106047 H 1.0 -1.0877566025 0.0000000000 0.3368106047 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.1500000 H 1 1.1500000 2 110.0000000 H 1 1.1500000 2 110.0000000 3 110.0000000 -1 ******************** 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= 0.0 SECONDS, CPU UTILIZATION IS 0.00% ...... 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 0.00% ------------- 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=A1 2=E 3=E 4=A1 5=E 6=E 7=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% -------------------------- R-PM3 SCF CALCULATION -------------------------- NUCLEAR ENERGY = 3.9335740867 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 -4.2562852756 -4.2562852756 0.125291042 0.000000000 2 1 0 -4.2743873025 -0.0181020269 0.075389274 0.000000000 3 2 0 -4.2778406697 -0.0034533672 0.047886645 0.000000000 4 3 0 -4.2789421379 -0.0011014682 0.029295048 0.000000000 5 0 0 -4.2793186498 -0.0003765119 0.043778265 0.000000000 6 1 0 -4.2795191162 -0.0002004663 0.000165010 0.000000000 7 2 0 -4.2795191342 -0.0000000180 0.000034142 0.000000000 8 3 0 -4.2795191352 -0.0000000010 0.000020135 0.000000000 9 4 0 -4.2795191354 -0.0000000002 0.000011340 0.000000000 10 5 0 -4.2795191354 -0.0000000001 0.000006580 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-PM3 ENERGY IS -4.2795191354 AFTER 10 ITERATIONS HEAT OF FORMATION IS 46.89387 KCAL/MOL ------------ EIGENVECTORS ------------ 1 2 3 4 5 -0.4786 -0.2514 -0.2514 -0.0508 0.2412 A1 E E A1 A1 1 SI 1 S 0.601686 0.000000 0.000000 -0.453076 0.657796 2 SI 1 X 0.000000 0.328688 0.572013 0.000000 0.000000 3 SI 1 Y 0.000000 0.572013 -0.328688 0.000000 0.000000 4 SI 1 Z 0.156966 0.000000 0.000000 0.874563 0.458803 5 H 2 S 0.452156 -0.307892 0.530766 0.099769 -0.344869 6 H 3 S 0.452156 0.613603 0.001260 0.099769 -0.344869 7 H 4 S 0.452156 -0.305711 -0.532026 0.099769 -0.344869 6 7 0.2728 0.2728 E E 1 SI 1 S 0.000000 0.000000 2 SI 1 X 0.727725 0.187568 3 SI 1 Y -0.187568 0.727725 4 SI 1 Z 0.000000 0.000000 5 H 2 S -0.377239 0.384509 6 H 3 S -0.144375 -0.518953 7 H 4 S 0.521614 0.134444 ...... 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 25.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 SI -0.4545 4.4545 2 H -0.1818 1.1818 3 H -0.1818 1.1818 4 H -0.1818 1.1818 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 -0.000125 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 3.229510 3.229510 ...... 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 25.00% NSERCH= 0 ENERGY= -4.2795191 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0821258 2 H 1.0 -0.0243281 0.0421375 -0.0273753 3 H 1.0 -0.0243281 -0.0421375 -0.0273753 4 H 1.0 0.0486562 0.0000000 -0.0273753 MAXIMUM GRADIENT = 0.0821258 RMS GRADIENT = 0.0366232 NSERCH: 0 E= -4.2795191354 GRAD. MAX= 0.0821258 R.M.S.= 0.0366232 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.360634 TRIM/QA LAMBDA FOR NON-TS MODES = -0.10368483 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.1721447301 H 1.0 -1.0732256471 0.0000000000 0.3820591079 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.1721447301 H 1.0 0.5366128235 -0.9294406743 0.3820591079 H 1.0 0.5366128235 0.9294406743 0.3820591079 H 1.0 -1.0732256471 0.0000000000 0.3820591079 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.2078722 H 1 1.2078722 2 100.6155014 H 1 1.2078722 2 100.6155014 3 100.6155014 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.2078722 * 1.2078722 * 1.2078722 * 2 H 1.2078722 * 0.0000000 1.8588813 * 1.8588813 * 3 H 1.2078722 * 1.8588813 * 0.0000000 1.8588813 * 4 H 1.2078722 * 1.8588813 * 1.8588813 * 0.0000000 * ... LESS THAN 3.000 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 22.22% ...... 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 22.22% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.2972505335 -4.2972505335 0.109448457 0.000000000 2 1 0 -4.3019214921 -0.0046709586 0.062535149 0.000000000 3 2 0 -4.3033011226 -0.0013796305 0.034429124 0.000000000 4 3 0 -4.3037064454 -0.0004053228 0.018668730 0.000000000 5 4 0 -4.3038242615 -0.0001178161 0.010064828 0.000000000 6 0 0 -4.3038583457 -0.0000340841 0.011617371 0.000000000 7 1 0 -4.3038721625 -0.0000138168 0.000036386 0.000000000 8 2 0 -4.3038721629 -0.0000000004 0.000018019 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-PM3 ENERGY IS -4.3038721629 AFTER 8 ITERATIONS HEAT OF FORMATION IS 31.61167 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 16.67% NSERCH= 1 ENERGY= -4.3038722 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0787639 2 H 1.0 -0.0221636 0.0383886 -0.0262546 3 H 1.0 -0.0221636 -0.0383886 -0.0262546 4 H 1.0 0.0443273 0.0000000 -0.0262546 MAXIMUM GRADIENT = 0.0787639 RMS GRADIENT = 0.0343589 NSERCH: 1 E= -4.3038721629 GRAD. MAX= 0.0787639 R.M.S.= 0.0343589 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0243530274 PREDICTED ENERGY CHANGE WAS -0.0167064062 RATIO= 1.458 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 11.713846 TRIM/QA LAMBDA FOR NON-TS MODES = -0.28134546 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.2982098925 H 1.0 -1.1097982700 0.0000000000 0.4240808288 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.2982098925 H 1.0 0.5548991350 -0.9611134949 0.4240808288 H 1.0 0.5548991350 0.9611134949 0.4240808288 H 1.0 -1.1097982700 0.0000000000 0.4240808288 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.3241435 H 1 1.3241435 2 93.0771838 H 1 1.3241435 2 93.0771838 3 93.0771838 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.3241435 * 1.3241435 * 1.3241435 * 2 H 1.3241435 * 0.0000000 1.9222270 * 1.9222270 * 3 H 1.3241435 * 1.9222270 * 0.0000000 1.9222270 * 4 H 1.3241435 * 1.9222270 * 1.9222270 * 0.0000000 * ... LESS THAN 3.000 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 16.67% ...... 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 15.38% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3303029207 -4.3303029207 0.079656353 0.000000000 2 1 0 -4.3329092671 -0.0026063464 0.038455301 0.000000000 3 2 0 -4.3335204170 -0.0006111499 0.019494427 0.000000000 4 3 0 -4.3336654537 -0.0001450367 0.009681981 0.000000000 5 0 0 -4.3336998053 -0.0000343516 0.009167833 0.000000000 6 1 0 -4.3337104587 -0.0000106534 0.000081472 0.000000000 7 2 0 -4.3337104615 -0.0000000028 0.000039796 0.000000000 8 3 0 -4.3337104621 -0.0000000006 0.000019643 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-PM3 ENERGY IS -4.3337104621 AFTER 8 ITERATIONS HEAT OF FORMATION IS 12.88730 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 12.50% NSERCH= 2 ENERGY= -4.3337105 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0554512 2 H 1.0 -0.0170538 0.0295380 -0.0184837 3 H 1.0 -0.0170538 -0.0295380 -0.0184837 4 H 1.0 0.0341075 0.0000000 -0.0184837 MAXIMUM GRADIENT = 0.0554512 RMS GRADIENT = 0.0251492 NSERCH: 2 E= -4.3337104621 GRAD. MAX= 0.0554512 R.M.S.= 0.0251492 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0298382993 PREDICTED ENERGY CHANGE WAS -0.0297650938 RATIO= 1.002 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.207796 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07077015 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.4409510102 H 1.0 -1.2292978349 0.0000000000 0.4716612013 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.4409510102 H 1.0 0.6146489174 -1.0646031538 0.4716612013 H 1.0 0.6146489174 1.0646031538 0.4716612013 H 1.0 -1.2292978349 0.0000000000 0.4716612013 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5310239 H 1 1.5310239 2 88.1108198 H 1 1.5310239 2 88.1108198 3 88.1108198 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5310239 * 1.5310239 * 1.5310239 * 2 H 1.5310239 * 0.0000000 2.1292063 * 2.1292063 * 3 H 1.5310239 * 2.1292063 * 0.0000000 2.1292063 * 4 H 1.5310239 * 2.1292063 * 2.1292063 * 0.0000000 * ... LESS THAN 3.000 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 12.50% ...... 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 11.76% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3519529199 -4.3519529199 0.076492504 0.000000000 2 1 0 -4.3546959285 -0.0027430085 0.031293383 0.000000000 3 2 0 -4.3551888682 -0.0004929397 0.013161917 0.000000000 4 3 0 -4.3552813953 -0.0000925271 0.006093338 0.000000000 5 0 0 -4.3552993412 -0.0000179459 0.005163249 0.000000000 6 1 0 -4.3553037763 -0.0000044351 0.000022822 0.000000000 7 2 0 -4.3553037765 -0.0000000002 0.000009339 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-PM3 ENERGY IS -4.3553037765 AFTER 7 ITERATIONS HEAT OF FORMATION IS -0.66311 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 10.00% NSERCH= 3 ENERGY= -4.3553038 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 -0.0213354 2 H 1.0 -0.0013098 0.0022686 0.0071118 3 H 1.0 -0.0013098 -0.0022686 0.0071118 4 H 1.0 0.0026196 0.0000000 0.0071118 MAXIMUM GRADIENT = 0.0213354 RMS GRADIENT = 0.0072314 NSERCH: 3 E= -4.3553037765 GRAD. MAX= 0.0213354 R.M.S.= 0.0072314 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0215933143 PREDICTED ENERGY CHANGE WAS -0.0303712604 RATIO= 0.711 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.307589 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02059102 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.2957977989 H 1.0 -1.3474989821 0.0000000000 0.4232767975 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.2957977989 H 1.0 0.6737494910 -1.1669683500 0.4232767975 H 1.0 0.6737494910 1.1669683500 0.4232767975 H 1.0 -1.3474989821 0.0000000000 0.4232767975 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5273578 H 1 1.5273578 2 99.6440109 H 1 1.5273578 2 99.6440109 3 99.6440109 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5273578 * 1.5273578 * 1.5273578 * 2 H 1.5273578 * 0.0000000 2.3339367 * 2.3339367 * 3 H 1.5273578 * 2.3339367 * 0.0000000 2.3339367 * 4 H 1.5273578 * 2.3339367 * 2.3339367 * 0.0000000 * ... LESS THAN 3.000 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 10.00% ...... 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 9.52% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3563460431 -4.3563460431 0.065609049 0.000000000 2 1 0 -4.3576002140 -0.0012541708 0.030813872 0.000000000 3 2 0 -4.3578816916 -0.0002814777 0.014850016 0.000000000 4 3 0 -4.3579489318 -0.0000672402 0.007275768 0.000000000 5 0 0 -4.3579654984 -0.0000165666 0.007201417 0.000000000 6 1 0 -4.3579710270 -0.0000055286 0.000006180 0.000000000 7 2 0 -4.3579710270 0.0000000000 0.000002913 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-PM3 ENERGY IS -4.3579710270 AFTER 7 ITERATIONS HEAT OF FORMATION IS -2.33688 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 12.50% NSERCH= 4 ENERGY= -4.3579710 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0058162 2 H 1.0 0.0019076 -0.0033040 -0.0019387 3 H 1.0 0.0019076 0.0033040 -0.0019387 4 H 1.0 -0.0038151 0.0000000 -0.0019387 MAXIMUM GRADIENT = 0.0058162 RMS GRADIENT = 0.0027198 NSERCH: 4 E= -4.3579710270 GRAD. MAX= 0.0058162 R.M.S.= 0.0027198 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0026672505 PREDICTED ENERGY CHANGE WAS -0.0073531035 RATIO= 0.363 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.184455 RADIUS OF STEP TAKEN= 0.18446 CURRENT TRUST RADIUS= 0.50000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 5 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3382812610 H 1.0 -1.2987781986 0.0000000000 0.4374379516 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3382812610 H 1.0 0.6493890993 -1.1247749139 0.4374379516 H 1.0 0.6493890993 1.1247749139 0.4374379516 H 1.0 -1.2987781986 0.0000000000 0.4374379516 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5128004 H 1 1.5128004 2 96.0617270 H 1 1.5128004 2 96.0617270 3 96.0617270 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5128004 * 1.5128004 * 1.5128004 * 2 H 1.5128004 * 0.0000000 2.2495498 * 2.2495498 * 3 H 1.5128004 * 2.2495498 * 0.0000000 2.2495498 * 4 H 1.5128004 * 2.2495498 * 2.2495498 * 0.0000000 * ... LESS THAN 3.000 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 12.50% ...... 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 12.50% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3584745989 -4.3584745989 0.021721299 0.000000000 2 1 0 -4.3586126626 -0.0001380637 0.009798292 0.000000000 3 2 0 -4.3586398763 -0.0000272137 0.004497826 0.000000000 4 3 0 -4.3586457756 -0.0000058993 0.002095098 0.000000000 5 0 0 -4.3586471094 -0.0000013339 0.001876377 0.000000000 6 1 0 -4.3586475092 -0.0000003997 0.000004940 0.000000000 7 2 0 -4.3586475092 0.0000000000 0.000002458 0.000000000 8 3 0 -4.3586475092 0.0000000000 0.000001202 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-PM3 ENERGY IS -4.3586475092 AFTER 8 ITERATIONS HEAT OF FORMATION IS -2.76139 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 10.71% NSERCH= 5 ENERGY= -4.3586475 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0027073 2 H 1.0 -0.0010345 0.0017918 -0.0009024 3 H 1.0 -0.0010345 -0.0017918 -0.0009024 4 H 1.0 0.0020690 0.0000000 -0.0009024 MAXIMUM GRADIENT = 0.0027073 RMS GRADIENT = 0.0013728 NSERCH: 5 E= -4.3586475092 GRAD. MAX= 0.0027073 R.M.S.= 0.0013728 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006764822 PREDICTED ENERGY CHANGE WAS -0.0008381696 RATIO= 0.807 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.031925 RADIUS OF STEP TAKEN= 0.03193 CURRENT TRUST RADIUS= 0.26086 BEGINNING GEOMETRY SEARCH POINT NSERCH= 6 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3422778657 H 1.0 -1.3081610360 0.0000000000 0.4387701531 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3422778657 H 1.0 0.6540805180 -1.1329006894 0.4387701531 H 1.0 0.6540805180 1.1329006894 0.4387701531 H 1.0 -1.3081610360 0.0000000000 0.4387701531 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5235883 H 1 1.5235883 2 96.0735292 H 1 1.5235883 2 96.0735292 3 96.0735292 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5235883 * 1.5235883 * 1.5235883 * 2 H 1.5235883 * 0.0000000 2.2658014 * 2.2658014 * 3 H 1.5235883 * 2.2658014 * 0.0000000 2.2658014 * 4 H 1.5235883 * 2.2658014 * 2.2658014 * 0.0000000 * ... LESS THAN 3.000 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 10.71% ...... 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 10.71% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3586907202 -4.3586907202 0.002894816 0.000000000 2 1 0 -4.3586955982 -0.0000048780 0.001218647 0.000000000 3 2 0 -4.3586963488 -0.0000007506 0.000533521 0.000000000 4 3 0 -4.3586964888 -0.0000001399 0.000242637 0.000000000 5 4 0 -4.3586965181 -0.0000000293 0.000123439 0.000000000 6 5 0 -4.3586965246 -0.0000000065 0.000061538 0.000000000 7 6 0 -4.3586965261 -0.0000000015 0.000030299 0.000000000 8 7 0 -4.3586965264 -0.0000000003 0.000014803 0.000000000 9 8 0 -4.3586965265 -0.0000000001 0.000007197 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-PM3 ENERGY IS -4.3586965265 AFTER 9 ITERATIONS HEAT OF FORMATION IS -2.79215 KCAL/MOL ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 12.50% NSERCH= 6 ENERGY= -4.3586965 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 -0.0014796 2 H 1.0 0.0002344 -0.0004059 0.0004932 3 H 1.0 0.0002344 0.0004059 0.0004932 4 H 1.0 -0.0004687 0.0000000 0.0004932 MAXIMUM GRADIENT = 0.0014796 RMS GRADIENT = 0.0005461 NSERCH: 6 E= -4.3586965265 GRAD. MAX= 0.0014796 R.M.S.= 0.0005461 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000490173 PREDICTED ENERGY CHANGE WAS -0.0000686602 RATIO= 0.714 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008498 RADIUS OF STEP TAKEN= 0.00850 CURRENT TRUST RADIUS= 0.05000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 7 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3383854758 H 1.0 -1.3082465135 0.0000000000 0.4374726899 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3383854758 H 1.0 0.6541232567 -1.1329747151 0.4374726899 H 1.0 0.6541232567 1.1329747151 0.4374726899 H 1.0 -1.3082465135 0.0000000000 0.4374726899 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5210078 H 1 1.5210078 2 96.2983083 H 1 1.5210078 2 96.2983083 3 96.2983083 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5210078 * 1.5210078 * 1.5210078 * 2 H 1.5210078 * 0.0000000 2.2659494 * 2.2659494 * 3 H 1.5210078 * 2.2659494 * 0.0000000 2.2659494 * 4 H 1.5210078 * 2.2659494 * 2.2659494 * 0.0000000 * ... LESS THAN 3.000 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 12.50% ...... 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 12.12% -------------------------- R-PM3 SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -4.3587018839 -4.3587018839 0.001714141 0.000000000 2 1 0 -4.3587030380 -0.0000011541 0.000845019 0.000000000 3 2 0 -4.3587033044 -0.0000002664 0.000413901 0.000000000 4 3 0 -4.3587033663 -0.0000000619 0.000201822 0.000000000 5 4 0 -4.3587033808 -0.0000000144 0.000098111 0.000000000 6 5 0 -4.3587033841 -0.0000000034 0.000047597 0.000000000 7 6 0 -4.3587033849 -0.0000000008 0.000023061 0.000000000 8 7 0 -4.3587033851 -0.0000000002 0.000011163 0.000000000 9 8 0 -4.3587033852 0.0000000000 0.000005401 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-PM3 ENERGY IS -4.3587033852 AFTER 9 ITERATIONS HEAT OF FORMATION IS -2.79646 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 10.53% NSERCH= 7 ENERGY= -4.3587034 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 SI 14.0 0.0000000 0.0000000 0.0000548 2 H 1.0 0.0000039 -0.0000068 -0.0000183 3 H 1.0 0.0000039 0.0000068 -0.0000183 4 H 1.0 -0.0000079 0.0000000 -0.0000183 MAXIMUM GRADIENT = 0.0000548 RMS GRADIENT = 0.0000187 NSERCH: 7 E= -4.3587033852 GRAD. MAX= 0.0000548 R.M.S.= 0.0000187 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3383854758 H 1.0 -1.3082465135 0.0000000000 0.4374726899 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ SI 14.0 0.0000000000 0.0000000000 -0.3383854758 H 1.0 0.6541232567 -1.1329747151 0.4374726899 H 1.0 0.6541232567 1.1329747151 0.4374726899 H 1.0 -1.3082465135 0.0000000000 0.4374726899 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS SI H 1 1.5210078 H 1 1.5210078 2 96.2983083 H 1 1.5210078 2 96.2983083 3 96.2983083 -1 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 SI 2 H 3 H 4 H 1 SI 0.0000000 1.5210078 * 1.5210078 * 1.5210078 * 2 H 1.5210078 * 0.0000000 2.2659494 * 2.2659494 * 3 H 1.5210078 * 2.2659494 * 0.0000000 2.2659494 * 4 H 1.5210078 * 2.2659494 * 2.2659494 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 3.3872596422 ELECTRONIC ENERGY = -7.7459630273 TOTAL ENERGY = -4.3587033852 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -0.4016 -0.2172 -0.2172 -0.0890 0.2537 A1 E E A1 A1 1 SI 1 S -0.625540 0.000000 0.000000 0.630711 -0.459243 2 SI 1 X 0.000000 -0.653306 0.067085 0.000000 0.000000 3 SI 1 Y 0.000000 -0.067085 -0.653306 0.000000 0.000000 4 SI 1 Z -0.251855 0.000000 0.000000 -0.720357 -0.646263 5 H 2 S -0.426329 -0.251787 0.561899 -0.166624 0.351872 6 H 3 S -0.426329 -0.360726 -0.499003 -0.166624 0.351872 7 H 4 S -0.426329 0.612513 -0.062896 -0.166624 0.351872 6 7 0.2575 0.2575 E E 1 SI 1 S 0.000000 0.000000 2 SI 1 X 0.749659 -0.081872 3 SI 1 Y -0.081872 -0.749659 4 SI 1 Z 0.000000 0.000000 5 H 2 S -0.316946 -0.432533 6 H 3 S -0.216112 0.490749 7 H 4 S 0.533057 -0.058216 ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ------------- MOPAC CHARGES ------------- ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY 1 SI -0.4681 4.4681 2 H -0.1773 1.1773 3 H -0.1773 1.1773 4 H -0.1773 1.1773 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (ANGS) CHARGE 0.000000 0.000000 -0.262975 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 2.346267 2.346267 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 10.53% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -4.3587033852 0.000000000E+00 0.000000000E+00 5.475045317E-05 3.933428625E-06-6.812896470E-06 -1.825015037E-05 3.933429834E-06 6.812896297E-06-1.825015175E-05-7.866857077E-06 0.000000000E+00-1.825015106E-05 -1.122489144E-14 8.218037103E-15 2.346266566E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 10.26% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:29 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.25 + 0.25 = 0.51 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 17007 Jun 20 13:28 /mnt/disk2/nikita/scr/exam23.dat -rw-r--r-- 1 nikita 988 Jun 20 13:28 /mnt/disk2/nikita/scr/exam23.F05 -rw-r--r-- 1 nikita 0 Jun 20 13:28 /mnt/disk2/nikita/scr/exam23.F08 -rw-r--r-- 1 nikita 1766880 Jun 20 13:28 /mnt/disk2/nikita/scr/exam23.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:32 EDT 2013 0.250u 0.143s 0:03.78 10.3% 0+0k 0+0io 0pf+0w