----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:03 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 192660884 480337916 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 exam05.inp to your run's scratch directory... cp tests/standard/exam05.inp /mnt/disk2/nikita/scr/exam05.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam05 -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 exam05 ****************************************************** * 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 13:27:03 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM05 INPUT CARD>! CH2 CI calculation. INPUT CARD>! The wavefunction is RHF + CI-SD, within the minimal INPUT CARD>! basis, containing 55 configurations. Two CI roots INPUT CARD>! are found, and the gradient of the higher state is INPUT CARD>! then computed. INPUT CARD>! INPUT CARD>! Note that CI gradients have several restrictions, INPUT CARD>! which are further described in the $LAGRAN group. INPUT CARD>! INPUT CARD>! FINAL energy of RHF = -38.3704885135 after 10 iters. INPUT CARD>! State 1 EIGENvalue = -38.4270674142, c(1) = 0.970224 INPUT CARD>! State 2 EIGENvalue = -38.3130036831, c(29) = 0.990865 INPUT CARD>! The upper state's dipole moment is 0.708275 Debye INPUT CARD>! from the expectation value density, and 0.691104 INPUT CARD>! from the relaxed density (it is well known that CI INPUT CARD>! does not satisfy the Hellmann-Feynmann theorem). INPUT CARD>! The upper state has RMS gradient 0.032264079 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF CITYP=GUGA RUNTYP=GRADIENT $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD>! look at all state symmetries, by using C1 symmetry INPUT CARD> $CIDRT GROUP=C1 IEXCIT=2 NFZC=1 NDOC=3 NVAL=3 $END INPUT CARD>! lowest singlet is 1-A-1, 1st excited singlet is 1-B-1 INPUT CARD> $GUGDIA NSTATE=2 $END INPUT CARD>! compute properties of the 1-B-1 state INPUT CARD> $GUGDM NFLGDM(1)=1,1 IROOT=2 $END INPUT CARD>! compute gradient of the 1-B-1 state INPUT CARD> $GUGDM2 WSTATE(1)=0.0,1.0 $END INPUT CARD> $DATA INPUT CARD>Methylene...CI...STO-3G basis 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= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Methylene...CI...STO-3G basis 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 71.6168373 0.154328967295 1 S 2 13.0450963 0.535328142282 1 S 3 3.5305122 0.444634542185 2 L 4 2.9412494 -0.099967229187 0.155916274999 2 L 5 0.6834831 0.399512826089 0.607683718598 2 L 6 0.2222899 0.700115468880 0.391957393099 HYDROGEN 4 S 7 3.4252509 0.154328967295 4 S 8 0.6239137 0.535328142282 4 S 9 0.1688554 0.444634542185 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 = 3 THE NUCLEAR REPULSION ENERGY IS 6.1450367257 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =GUGA 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 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. BOTH SET(S). 4 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% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 6.1450367257 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-06 MEMORY REQUIRED FOR RHF ITERS= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -38.3171767986 -38.3171767986 0.375686180 0.000000000 2 1 0 -38.3667581142 -0.0495813155 0.121219957 0.000000000 3 2 0 -38.3700959940 -0.0033378799 0.039985355 0.000000000 4 3 0 -38.3704405190 -0.0003445250 0.013557024 0.000000000 5 0 0 -38.3704820244 -0.0000415053 0.007405389 0.000000000 6 1 0 -38.3704885130 -0.0000064887 0.000031539 0.000000000 7 2 0 -38.3704885135 -0.0000000004 0.000012605 0.000000000 8 3 0 -38.3704885135 -0.0000000001 0.000004871 0.000000000 9 4 0 -38.3704885135 0.0000000000 0.000001884 0.000000000 10 5 0 -38.3704885135 0.0000000000 0.000000729 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 RHF ENERGY IS -38.3704885135 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.0111 -0.8513 -0.5087 -0.3205 0.2227 A1 A1 B2 A1 B1 1 C 1 S 0.993050 -0.213664 0.000000 0.143220 0.000000 2 C 1 S 0.030642 0.649200 0.000000 -0.653820 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.542054 0.000000 0.000000 5 C 1 Z 0.007140 0.182339 0.000000 0.744708 0.000000 6 H 2 S -0.007563 0.271289 -0.466620 0.224176 0.000000 7 H 3 S -0.007563 0.271289 0.466620 0.224176 0.000000 6 7 0.6847 0.7257 B2 A1 1 C 1 S 0.000000 -0.169243 2 C 1 S 0.000000 1.087797 3 C 1 X 0.000000 0.000000 4 C 1 Y 1.081965 0.000000 5 C 1 Z 0.000000 0.871416 6 H 2 S 0.837856 -0.904843 7 H 3 S -0.837856 -0.904843 ...... 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 37.50% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.6477974518 TWO ELECTRON ENERGY = 19.1322722126 NUCLEAR REPULSION ENERGY = 6.1450367257 ------------------ TOTAL ENERGY = -38.3704885135 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.1322722126 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.3328429951 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257 ------------------ TOTAL POTENTIAL ENERGY = -77.0555340568 TOTAL KINETIC ENERGY = 38.6850455433 VIRIAL RATIO (V/T) = 1.9918687693 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -25.3832529988 BARE H ENERGY= -63.6477974518 ELECTRONIC ENERGY = -44.5155252253 KINETIC ENERGY= 38.6850455433 N-N REPULSION= 6.1450367257 TOTAL ENERGY= -38.3704884996 SIGMA PART(1+2)= -44.5155252253 (K,V1,2)= 38.6850455433 -102.3328429951 19.1322722265 PI PART(1+2)= 0.0000000000 (K,V1,2)= 0.0000000000 0.0000000000 0.0000000000 SIGMA SKELETON, ERROR= -38.3704884996 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 --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99601 1.99330 2 C 1 S 1.65701 1.53770 3 C 1 X 0.00000 0.00000 4 C 1 Y 0.94713 0.99141 5 C 1 Z 1.43841 1.46963 6 H 2 S 0.98071 1.00398 7 H 3 S 0.98071 1.00398 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3672109 2 0.3356808 0.6832877 3 0.3356808 -0.0382547 0.6832877 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.038572 -0.038572 5.992039 0.007961 2 HYDROGEN 0.980714 0.019286 1.003980 -0.003980 3 HYDROGEN 0.980714 0.019286 1.003980 -0.003980 --------------------- 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 1.581128 1.581128 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 44.44% GUGA CI OPTIONS NRNFG NPFLG ------------------------------------ -DRT- TABLE 1 0 TRANSFORMATION 1 0 ENERGY MATRIX 1 0 DIAGONALIZATION 1 0 1E-DENSITY MATRIX 1 0 2E-DENSITY MATRIX 1 0 LAGRANGIAN MATRIX 1 0 ------------------------------------ -DRT- TABLE 0 0 TRANSFORMATION ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C1 NPRT= 0 FORS= F INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 2 -CORE- -INTERNAL- -EXTERNAL- NFZC= 1 NDOC= 3 NEXT= 0 NMCC= 0 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 3 THE MAXIMUM ELECTRON EXCITATION WILL BE 2 THE FOLLOWING ANALYSIS IS BASED UPON THE $DATA POINT GROUP: SYMMETRIES FOR THE 1 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A1 ACTIVE= A1 B2 A1 B1 B2 A1 DOC DOC DOC VAL VAL VAL THE FOLLOWING ANALYSIS IS BASED UPON THE $DRT POINT GROUP: SYMMETRIES FOR THE 1 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A ACTIVE= A A A A A A DOC DOC DOC VAL VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 4 NUMBER OF BETA ELECTRONS = 4 THE ELECTRONIC STATE IS 1-A THE DISTINCT ROW TABLE HAS 21 ROWS. THE WAVEFUNCTION CONTAINS 55 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 504 NUMBER OF INTEGRALS/GROUP = 504 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 55 FOR UNIT 12 30001 FOR UNIT 15 30001 FOR UNIT 16 ...... END OF -DRT- GENERATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 7 TOTAL NUMBER OF MOLECULAR ORBITALS = 7 TOTAL NUMBER OF ATOMIC ORBITALS = 7 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 61633 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 154 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 80127 WORDS NEEDED TO SORT 504 GUGA INTEGRALS IN MEMORY 1000000 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 28 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 154 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 55 CSF-S... 1965 IS THE TOTAL NUMBER OF GENERATED LOOPS 1965 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 765 IS THE TOTAL NUMBER OF PROCESSED LOOPS 354 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 411 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 1 BUFFERS OF 10000 ELEMENTS. ...... END OF ENERGY MATRIX CALCULATION ...... 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% ----------------------------------------- DAVIDSON METHOD CI-MATRIX DIAGONALIZATION WRITTEN BY STEVE ELBERT ----------------------------------------- NUMBER OF STATES REQUESTED = 2 MAX. NUMB. OF EXPAN. VEC = 30 MAX. NUMB. IMPROVED STATES = 2 MAX. NUMB. OF ITERATIONS = 50 CONVERGENCE CRITERION = 1.0E-06 CHOOSING TO SOLVE SECULAR EQUATION IN MEMORY NUMBER OF WORDS AVAILABLE = 1000000 NUMBER OF WORDS USED = 33350 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -38.427067414 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.970224 222000 18 0.056837 211011 21 0.064758 112011 26 -0.070791 202020 50 -0.172000 220200 52 0.075200 121200 55 -0.054407 022200 STATE # 2 ENERGY = -38.313003683 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 29 0.990865 221100 31 0.079816 122100 37 0.074224 121101 48 -0.050687 112110 RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI. C0SQ= 0.941335 EREF= -38.370489 E-E(REF)= 0.056579 E(Q)= 0.003526 GIVES A E(SD+Q) ESTIMATE OF -38.4305934730 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% -------------------------------------- CI DENSITY MATRIX AND NATURAL ORBITALS -------------------------------------- PROPERTIES WILL BE COMPUTED FOR STATE -IROOT- 2 WITH E= -38.3130036831 NFLGDM= 1 1 NWORD= 0 IBLOCK= 0 NUMBER OF STATES = 2 NUMBER OF CONFIGURATIONS = 55 CI EIGENSTATE 1 TOTAL ENERGY = -38.4270674142 NATURAL ORBITALS IN ATOMIC ORBITAL BASIS ---------------------------------------- 1 2 3 4 5 2.0000 1.9839 1.9789 1.9207 0.0765 A1 A1 B2 A1 B1 1 C 1 S 0.993050 -0.163940 0.000000 -0.200929 0.000000 2 C 1 S 0.030642 0.436280 0.000000 0.828656 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.000000 0.542821 0.000000 0.000000 5 C 1 Z 0.007140 0.389083 0.000000 -0.648093 0.000000 6 H 2 S -0.007563 0.322909 -0.466025 -0.150783 0.000000 7 H 3 S -0.007563 0.322909 0.466025 -0.150783 0.000000 6 7 0.0224 0.0175 B2 A1 1 C 1 S 0.000000 -0.166007 2 C 1 S 0.000000 1.074817 3 C 1 X 0.000000 0.000000 4 C 1 Y 1.081580 0.000000 5 C 1 Z 0.000000 0.880791 6 H 2 S 0.838187 -0.903099 7 H 3 S -0.838187 -0.903099 CI EIGENSTATE 2 TOTAL ENERGY = -38.3130036831 DENSITY MATRIX OF STATE 2 SAVED FOR PROPERTY ANALYSIS NATURAL ORBITALS IN ATOMIC ORBITAL BASIS ---------------------------------------- 1 2 3 4 5 2.0000 1.9940 1.9911 1.0041 1.0000 A1 B2 A1 A1 B1 1 C 1 S 0.993050 0.000000 -0.221751 0.121954 0.000000 2 C 1 S 0.030642 0.000000 0.682526 -0.575222 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 1.000000 4 C 1 Y 0.000000 0.539758 0.000000 0.000000 0.000000 5 C 1 Z 0.007140 0.000000 0.110360 0.776701 0.000000 6 H 2 S -0.007563 -0.468395 0.266108 0.223950 0.000000 7 H 3 S -0.007563 0.468395 0.266108 0.223950 0.000000 6 7 0.0072 0.0037 A1 B2 1 C 1 S -0.175388 0.000000 2 C 1 S 1.111540 0.000000 3 C 1 X 0.000000 0.000000 4 C 1 Y 0.000000 1.083112 5 C 1 Z 0.855429 0.000000 6 H 2 S -0.906436 0.836865 7 H 3 S -0.906436 -0.836865 ...... END OF DENSITY MATRIX CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% ------------------------------------- 2-PARTICLE DENSITY MATRIX CALCULATION ------------------------------------- 2 BODY DENSITY IS AN AVERAGE OF 1 STATE(S). STATE WEIGHT ENERGY 2 1.000000 -38.3130036831 1965 -DM2- LOOPS WERE GENERATED 1965 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 1 RECORDS OF LENGTH 50000 WRITTEN TO FILE 15 ...... END OF 2-PARTICLE DENSITY MATRIX CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 46.15% ---------------------------------- 2-PARTICLE DENSITY MATRIX LABELING ---------------------------------- 96494 WORDS NEEDED TO LABEL DM2 MATRIX 1 RECORDS OF LENGTH 50000 READ FROM FILE 15 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 16 ...... END OF 2-PARTICLE DENSITY MATRIX LABELING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% -------------- -DM2- ORDERING -------------- 30435 WORDS NEEDED ( 1000000 AVAILABLE) TO ORDER DM2 IN MEMORY CHOOSING IN MEMORY ORDERING... 1 RECORDS OF LENGTH 15000 READ FROM FILE 16 92 DM2 VALUES IN 1 RECORDS OF LENGTH 15000 WRITTEN TO FILE 15 ...... END OF -DM2- ORDERING ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% ------------------------------ CI LAGRANGIAN MATRIX FORMATION ------------------------------ INPUT TO CONTROL LAGRANGIAN FORMATION: NWORD= 0 NDAR= 4000 NOMEM= 0 LDAR= 15000 31652 WORDS NEEDED ( 1000000 AVAILABLE) TO FORM CI LAGRANGIAN IN MEMORY CHOOSING IN MEMORY FORMATION... ...... END OF CI LAGRANGIAN MATRIX FORMATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% -------------------------------------------------------- GUGA CI PROPERTIES...FOR THE WAVEFUNCTION OF STATE 2 USING THE EXPECTATION VALUE DENSITY -------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.7733990751 TWO ELECTRON ENERGY = 19.3153586663 NUCLEAR REPULSION ENERGY = 6.1450367257 ------------------ TOTAL ENERGY = -38.3130036831 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.3153586663 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.4689213460 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257 ------------------ TOTAL POTENTIAL ENERGY = -77.0085259541 TOTAL KINETIC ENERGY = 38.6955222709 VIRIAL RATIO (V/T) = 1.9901146550 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99484 1.98935 2 C 1 S 1.41336 1.30608 3 C 1 X 1.00000 1.00000 4 C 1 Y 0.94112 0.98607 5 C 1 Z 0.77339 0.78304 6 H 2 S 0.93864 0.96773 7 H 3 S 0.93864 0.96773 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.4212816 2 0.3507152 0.6374051 3 0.3507152 -0.0494764 0.6374051 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.122712 -0.122712 6.064539 -0.064539 2 HYDROGEN 0.938644 0.061356 0.967730 0.032270 3 HYDROGEN 0.938644 0.061356 0.967730 0.032270 --------------------- 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 0.708275 0.708275 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% ---------------------------------------------- ONE ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- ...... END OF 1-ELECTRON GRAD+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% ------------------------- -DM2- BACK TRANSFORMATION ------------------------- PARAMETERS CONTROLLING THE BACK TRANSFORMATION NWORD = 0 NDAR = 2000 NOMEM = 0 LDAR = 2045 NPFLG = 0 NBOXMX= 200 CUTOFF= 1.0000E-09 1000000 WORDS ARE AVAILABLE. 30896 WORDS NEEDED TO TRANSFORM AND SORT DM2 IN MEMORY CHOOSING IN MEMORY TRANSFORM AND IN MEMORY SORT... TOTAL NUMBER OF NONZERO -DM2- ELEMENTS IN AO BASIS = 156 1 RECORD(S) OF 15000 ELEMENTS WRITTEN TO FILE 16 ...... END OF -DM2- TRANSFORMATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 37.50% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 37909 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 27 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% ...... END OF 2-ELECTRON GRAD+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% ------------------------------------------- COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK ------------------------------------------- ...... USING THE Z VECTOR METHOD ...... THE CPHF HAS 12 INDEPENDENT ORBITAL ROTATIONS. SOLVING FOR 1 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES CHOOSING IN MEMORY CPHF ALGORITHM -FA- WILL USE 428 WORDS, -TA- WILL USE 806 WORDS, -FCK- WILL USE 30617 WORDS, -WXY- AND -YA- WILL USE 30567 WORDS, THERE ARE 1000000 WORDS OF REPLICATED MEMORY AVAILABLE. TIME FOR -FA- = 0.000 TIME FOR -TA- = 0.000 TIME FOR -FCK- = 0.000 TIME FOR -WXY- = 0.000 TIME FOR -YA- = 0.000 ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 33.33% -------------------------------------------------------- GUGA CI PROPERTIES...FOR THE WAVEFUNCTION OF STATE 2 USING THE RESPONSE (OR RELAXED) DENSITY -------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -63.7685460291 TWO ELECTRON ENERGY = 19.3105056203 NUCLEAR REPULSION ENERGY = 6.1450367257 ------------------ TOTAL ENERGY = -38.3130036831 ELECTRON-ELECTRON POTENTIAL ENERGY = 19.3105056203 NUCLEUS-ELECTRON POTENTIAL ENERGY = -102.4683281537 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450367257 ------------------ TOTAL POTENTIAL ENERGY = -77.0127858077 TOTAL KINETIC ENERGY = 38.6997821246 VIRIAL RATIO (V/T) = 1.9900056688 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99482 1.98939 2 C 1 S 1.42433 1.31570 3 C 1 X 1.00000 1.00000 4 C 1 Y 0.94610 0.99019 5 C 1 Z 0.75597 0.76829 6 H 2 S 0.93939 0.96822 7 H 3 S 0.93939 0.96822 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.4288941 2 0.3461670 0.6407086 3 0.3461670 -0.0474897 0.6407086 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.121228 -0.121228 6.063567 -0.063567 2 HYDROGEN 0.939386 0.060614 0.968216 0.031784 3 HYDROGEN 0.939386 0.060614 0.968216 0.031784 --------------------- 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 0.691104 0.691104 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 38.89% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CARBON 0.000000000 0.000000000 -0.059111649 2 HYDROGEN 0.000000000 0.045428277 0.029555824 3 HYDROGEN 0.000000000 -0.045428277 0.029555824 MAXIMUM GRADIENT = 0.059111649 RMS GRADIENT = 0.032264079 $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -38.3130036831 0.000000000E+00 0.000000000E+00-5.911164862E-02 0.000000000E+00 4.542827662E-02 2.955582431E-02 0.000000000E+00-4.542827662E-02 2.955582431E-02 -3.887555991E-17 2.257541709E-15 6.911035300E-01 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 36.84% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:04 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.41 + 0.36 = 0.78 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 4824 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.dat -rw-r--r-- 1 nikita 1383 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F08 -rw-r--r-- 1 nikita 180248 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F09 -rw-r--r-- 1 nikita 2028640 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F10 -rw-r--r-- 1 nikita 277888 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F11 -rw-r--r-- 1 nikita 1080 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F12 -rw-r--r-- 1 nikita 400008 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F14 -rw-r--r-- 1 nikita 180248 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F15 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F16 -rw-r--r-- 1 nikita 2088 Jun 20 13:27 /mnt/disk2/nikita/scr/exam05.F18 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:07 EDT 2013 0.256u 0.161s 0:03.60 11.3% 0+0k 0+0io 0pf+0w