----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:26:52 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 192660208 480338592 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 exam02.inp to your run's scratch directory... cp tests/standard/exam02.inp /mnt/disk2/nikita/scr/exam02.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam02 -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 exam02 ****************************************************** * 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 13:26:53 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM02. INPUT CARD>! 3-B-1 CH2 UHF calculation on methylene ground state. INPUT CARD>! INPUT CARD>! This test uses the default choice, COORD=UNIQUE, to INPUT CARD>! enter the molecule. Only the symmetry unique atoms INPUT CARD>! are given, and they must be given in the orientation INPUT CARD>! which GAMESS expects. INPUT CARD>! INPUT CARD>! This job tests the UHF energy and the UHF gradient. INPUT CARD>! In addition, the orbitals are localized. INPUT CARD>! INPUT CARD>! The initial energy is -37.228465066. INPUT CARD>! The FINAL energy is -37.2810867259 after 11 iterations. INPUT CARD>! The unrestricted wavefunction has = 2.013. INPUT CARD>! Mulliken, Lowdin charges on C are -0.020584, 0.018720. INPUT CARD>! The spin density at Hydrogen is -0.0167104. INPUT CARD>! The dipole moment is 0.016188. INPUT CARD>! The RMS gradient is 0.027589766. INPUT CARD>! FINAL localization sums are 30.57 and 25.14 Debye**2. INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT LOCAL=BOYS $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>Methylene...3-B-1 state...UHF/STO-2G INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>Carbon 6.0 INPUT CARD>Hydrogen 1.0 0.0 0.82884 0.7079 INPUT CARD> $END 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methylene...3-B-1 state...UHF/STO-2G THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.5662804877 1.3377370267 HYDROGEN 1.0 0.0000000000 1.5662804877 1.3377370267 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 1 CARB 0.0000000 1.0899992 * 1.0899992 * 2 HYDR 1.0899992 * 0.0000000 1.6576800 * 3 HYDR 1.0899992 * 1.6576800 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) CARBON 1 S 1 27.3850330 0.430128498301 1 S 2 4.8745221 0.678913530502 2 L 3 1.1367482 0.049471769201 0.511540707616 2 L 4 0.2883094 0.963782408119 0.612819896119 HYDROGEN 4 S 5 1.3097564 0.430128498301 4 S 6 0.2331360 0.678913530502 TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 8 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 3 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 3 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.1450367257 $CONTRL OPTIONS --------------- SCFTYP=UHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 3 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =BOYS 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 ----------------------------- LOCALIZATION INPUT PARAMETERS ----------------------------- LOCAL=BOYS NOUTA= 1 PRTLOC= F NOUTB= 1 MAXLOC= 250 CVGLOC=1.00E-06 FCORE= T SYMLOC= F MOIDON= F EDCOMP= F DIPDCM= F NPROT= 0 QADDCM= F DEPRNT= F POLNUM= F ORIENT= F POLDYN= F VMTOL=1.50E-01 NPRDTL= 2 MOOUTA = 1 MOOUTB = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 1 B2 = 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% -------------------------------- SINGLE POINT ENERGY AND GRADIENT -------------------------------- ******************** 1 ELECTRON INTEGRALS ******************** ...... 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. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S). 3 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B2 4=A1 5=B1 6=B2 7=A1 ...... 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 0.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% --------------------------- UHF SCF CALCULATION --------------------------- NUCLEAR ENERGY = 6.1450367257 MAXIT = 30 NPUNCH= 2 MULT= 3 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR UHF/ROHF ITERS= 30602 WORDS. ITER EX TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 -37.2284650659 -37.2284650659 0.272555848 0.000000000 2 1 -37.2782601141 -0.0497950483 0.080141855 0.000000000 3 2 -37.2806620902 -0.0024019761 0.025889127 0.000000000 4 3 -37.2809742315 -0.0003121413 0.009530097 0.000000000 5 0 -37.2810469193 -0.0000726877 0.013737471 0.000000000 6 1 -37.2810866141 -0.0000396948 0.000271057 0.000000000 7 2 -37.2810867126 -0.0000000986 0.000111454 0.000000000 8 3 -37.2810867236 -0.0000000110 0.000050655 0.000000000 9 4 -37.2810867254 -0.0000000017 0.000024072 0.000000000 10 5 -37.2810867258 -0.0000000004 0.000012174 0.000000000 11 6 -37.2810867259 -0.0000000001 0.000006754 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 UHF ENERGY IS -37.2810867259 AFTER 11 ITERATIONS -------------------- SPIN SZ = 1.000 S-SQUARED = 2.013 -------------------- ----- ALPHA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.6209 -0.8774 -0.4921 -0.4368 -0.3481 A1 A1 B2 A1 B1 1 C 1 S 0.982876 -0.277160 0.000000 0.119933 0.000000 2 C 1 S 0.066049 0.775087 0.000000 -0.507869 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.595009 0.000000 0.000000 5 C 1 Z 0.010442 0.034537 0.000000 0.771549 0.000000 6 H 2 S -0.016514 0.217211 -0.423365 0.268505 0.000000 7 H 3 S -0.016514 0.217211 0.423365 0.268505 0.000000 6 7 0.7057 0.7794 B2 A1 1 C 1 S 0.000000 -0.211300 2 C 1 S 0.000000 1.100650 3 C 1 X 0.000000 0.000000 4 C 1 Y 1.052117 0.000000 5 C 1 Z 0.000000 0.869651 6 H 2 S 0.855282 -0.914432 7 H 3 S -0.855282 -0.914432 ----- BETA SET ----- ------------ EIGENVECTORS ------------ 1 2 3 4 5 -10.5650 -0.7114 -0.4428 0.2820 0.4001 A1 A1 B2 A1 B1 1 C 1 S 0.984294 -0.211778 0.000000 -0.217664 0.000000 2 C 1 S 0.061151 0.516509 0.000000 0.832569 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 -0.494294 0.000000 0.000000 5 C 1 Z 0.010356 0.210094 0.000000 -0.628814 0.000000 6 H 2 S -0.015710 0.344573 0.501284 -0.283366 0.000000 7 H 3 S -0.015710 0.344573 -0.501284 -0.283366 0.000000 6 7 0.8010 0.8588 B2 A1 1 C 1 S 0.000000 -0.202068 2 C 1 S 0.000000 1.053940 3 C 1 X 0.000000 0.000000 4 C 1 Y 1.103023 0.000000 5 C 1 Z 0.000000 0.955630 6 H 2 S 0.812071 -0.869748 7 H 3 S -0.812071 -0.869748 ...... END OF UHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE UHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.3576861421 TWO ELECTRON ENERGY = 18.9315626905 NUCLEAR REPULSION ENERGY = 6.1450367257 ------------------ TOTAL ENERGY = -37.2810867259 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.9315626905 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.3934448673 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257 ------------------ TOTAL POTENTIAL ENERGY = -74.3168454511 TOTAL KINETIC ENERGY = 37.0357587252 VIRIAL RATIO (V/T) = 2.0066240846 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -24.4945606799 BARE H ENERGY= -62.3576861421 ELECTRONIC ENERGY = -43.4261234110 KINETIC ENERGY= 37.0357587252 N-N REPULSION= 6.1450367257 TOTAL ENERGY= -37.2810866853 SIGMA PART(1+2)= -41.0276116335 (K,V1,2)= 35.6042714271 -93.5130743087 16.8811912481 PI PART(1+2)= -2.3985117775 (K,V1,2)= 1.4314872981 -5.8803705586 2.0503714830 SIGMA SKELETON, ERROR= -34.8825749079 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL ALPHA ORBITALS 1 2 3 4 5 1.000000 1.000000 1.000000 1.000000 1.000000 1 1.002463 0.724852 0.533254 0.830988 1.000000 2 -0.001231 0.137574 0.233373 0.084506 0.000000 3 -0.001231 0.137574 0.233373 0.084506 0.000000 ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL BETA ORBITALS 1 2 3 1.000000 1.000000 1.000000 1 1.002300 0.506116 0.420611 2 -0.001150 0.246942 0.289695 3 -0.001150 0.246942 0.289695 ATOMIC SPIN POPULATION (ALPHA MINUS BETA) ATOM MULL.POP. LOW.POP. 1 CARBON 2.162531 2.122214 2 HYDROGEN -0.081265 -0.061107 3 HYDROGEN -0.081265 -0.061107 ********* ALL ELECTRONS ******** ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98482 1.97655 2 C 1 S 1.26683 1.18251 3 C 1 X 1.00000 1.00000 4 C 1 Y 0.95386 0.99553 5 C 1 Z 0.81506 0.82669 6 H 2 S 0.98971 1.00936 7 H 3 S 0.98971 1.00936 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3032675 2 0.3586581 0.6690498 3 0.3586581 -0.0379998 0.6690498 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.020584 -0.020584 5.981280 0.018720 2 HYDROGEN 0.989708 0.010292 1.009360 -0.009360 3 HYDROGEN 0.989708 0.010292 1.009360 -0.009360 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.090 0.989 1 3 1.090 0.989 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 CARBON 3.910 1.978 1.932 2 HYDROGEN 1.000 0.993 0.007 3 HYDROGEN 1.000 0.993 0.007 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 CARBON 6.0 0.7816252 28.56393 27.78230 2 HYDROGEN 1.0 -0.0167104 0.14074 0.15745 3 HYDROGEN 1.0 -0.0167104 0.14074 0.15745 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.192386 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 0.016188 0.016188 ...... 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 33.33% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 27 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CARBON 0.000000000 0.000000000 -0.057578167 2 HYDROGEN 0.000000000 0.030642200 0.028789084 3 HYDROGEN 0.000000000 -0.030642200 0.028789084 MAXIMUM GRADIENT = 0.057578167 RMS GRADIENT = 0.027589766 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2810867259 0.000000000E+00 0.000000000E+00-5.757816739E-02 0.000000000E+00 3.064220014E-02 2.878908370E-02 0.000000000E+00-3.064220014E-02 2.878908370E-02 3.670658379E-17-5.643854273E-16 1.618842898E-02 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% ------------------------- BOYS ORBITAL LOCALIZATION ------------------------- S.F.BOYS, IN "QUANTUM THEORY OF ATOMS, MOLECULES, AND SOLIDS" P.O.LOWDIN, ED. ACADEMIC PRESS, NY, 1966 PP253-266. ***** ALPHA ORBITAL LOCALIZATION ***** THIS LOCALIZATION REQUIRES 261 WORDS OF MEMORY. THIS LOCALIZATION HAS 5 ORBITALS, OF WHICH 1 ARE FROZEN. THE INITIAL LOCALIZATION SUM IS 2.550221 DEBYE**2 BOYS ITERATION 10 ORBITAL CHANGE= 8.9591056697E-08 LOCALIZATION CONVERGED IN 15 ITERATIONS THE FINAL LOCALIZATION SUM IS 30.568245 DEBYE**2 THE BOYS LOCALIZED ORBITALS ARE 1 2 3 4 5 1 C 1 S -0.982876 0.113292 0.113292 -0.181013 -0.181013 2 C 1 S -0.066049 -0.247644 -0.247644 0.606644 0.606644 3 C 1 X 0.000000 0.000000 0.000000 -0.707107 0.707107 4 C 1 Y 0.000000 0.420735 -0.420735 0.000000 0.000000 5 C 1 Z -0.010442 -0.329590 -0.329590 -0.435443 -0.435443 6 H 2 S 0.016514 -0.533553 0.065175 -0.069233 -0.069233 7 H 3 S 0.016514 0.065175 -0.533553 -0.069233 -0.069233 ****** BETA ORBITAL LOCALIZATION ***** THIS LOCALIZATION REQUIRES 200 WORDS OF MEMORY. THIS LOCALIZATION HAS 3 ORBITALS, OF WHICH 1 ARE FROZEN. THE INITIAL LOCALIZATION SUM IS 6.010210 DEBYE**2 LOCALIZATION CONVERGED IN 2 ITERATIONS THE FINAL LOCALIZATION SUM IS 25.140066 DEBYE**2 THE BOYS LOCALIZED ORBITALS ARE 1 2 3 1 C 1 S -0.984294 0.149750 -0.149750 2 C 1 S -0.061151 -0.365227 0.365227 3 C 1 X 0.000000 0.000000 0.000000 4 C 1 Y 0.000000 -0.349518 -0.349518 5 C 1 Z -0.010356 -0.148559 0.148559 6 H 2 S 0.015710 0.110811 0.598112 7 H 3 S 0.015710 -0.598112 -0.110811 ...... END OF ORBITAL LOCALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.00% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:26:53 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.25 + 0.19 = 0.45 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 3997 Jun 20 13:26 /mnt/disk2/nikita/scr/exam02.dat -rw-r--r-- 1 nikita 1044 Jun 20 13:26 /mnt/disk2/nikita/scr/exam02.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:26 /mnt/disk2/nikita/scr/exam02.F08 -rw-r--r-- 1 nikita 2061360 Jun 20 13:26 /mnt/disk2/nikita/scr/exam02.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:26:56 EDT 2013 0.253u 0.140s 0:03.49 11.1% 0+0k 0+0io 0pf+0w