----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:50 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 192661784 480337016 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 exam14.inp to your run's scratch directory... cp tests/standard/exam14.inp /mnt/disk2/nikita/scr/exam14.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam14 -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 exam14 ****************************************************** * 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 13:27:50 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 14. INPUT CARD>! CI transition moments. Water, using RHF/STO-3G MOs. INPUT CARD>! All orbitals are occupied, transition is 1-1A1 to 2-1A1. INPUT CARD>! INPUT CARD>! E(STATE 1)= -75.010111355, E(STATE 2)= -74.394581939 INPUT CARD>! Dipole LENGTH is =0.392614 INPUT CARD>! Dipole VELOCITY is =0.368205 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=TRANSITN UNITS=BOHR $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD>! standard SD-CI calculation INPUT CARD> $DRT1 GROUP=C2V IEXCIT=2 NFZC=1 NDOC=4 NVAL=2 $END INPUT CARD> $TRANST NFZC=1 IROOTS(1)=2 $END INPUT CARD> $DATA INPUT CARD>WATER MOLECULE...STO-3G...TRANSITION MOMENT INPUT CARD>CNV 2 INPUT CARD> INPUT CARD>OXYGEN 8.0 0.0 0.0 0.0 INPUT CARD>HYDROGEN 1.0 0.0 1.428 -1.096 INPUT CARD> $END INPUT CARD> INPUT CARD>--- RHF ORBITALS --- GENERATED AT 09:24:04 18-FEB-88 INPUT CARD>WATER MOLECULE...STO-3G...TRANSITION MOMENT INPUT CARD>E(RHF)= -74.9620539825, E(NUC)= 9.2384802989, 8 ITERS INPUT CARD> $VEC1 INPUT CARD> 1 1 9.94117078E-01 2.66680164E-02 0.00000000E+00 0.00000000E+00-4.37663441E-03 INPUT CARD> 1 2-6.02779209E-03-6.02779209E-03 INPUT CARD> 2 1-2.32646075E-01 8.31899807E-01 0.00000000E+00 0.00000000E+00-1.30711442E-01 INPUT CARD> 2 2 1.59112113E-01 1.59112113E-01 INPUT CARD> 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.05977383E-01 0.00000000E+00 INPUT CARD> 3 2-4.44410026E-01 4.44410026E-01 INPUT CARD> 4 1-1.03107214E-01 5.36888546E-01 0.00000000E+00 0.00000000E+00 7.79238006E-01 INPUT CARD> 4 2-2.75438667E-01-2.75438667E-01 INPUT CARD> 5 1 0.00000000E+00 0.00000000E+00-1.00000000E+00 0.00000000E+00 0.00000000E+00 INPUT CARD> 5 2 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 1-1.33255319E-01 8.93987858E-01 0.00000000E+00 0.00000000E+00-7.40007314E-01 INPUT CARD> 6 2-8.01069824E-01-8.01069824E-01 INPUT CARD> 7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.94651519E-01 0.00000000E+00 INPUT CARD> 7 2-8.42653177E-01 8.42653177E-01 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 --------- WATER MOLECULE...STO-3G...TRANSITION MOMENT THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z OXYGEN 8.0 0.0000000000 0.0000000000 0.0000000000 HYDROGEN 1.0 0.0000000000 -1.4280000000 -1.0960000000 HYDROGEN 1.0 0.0000000000 1.4280000000 -1.0960000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 OXYG 2 HYDR 3 HYDR 1 OXYG 0.0000000 0.9525778 * 0.9525778 * 2 HYDR 0.9525778 * 0.0000000 1.5113302 * 3 HYDR 0.9525778 * 1.5113302 * 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) OXYGEN 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185 2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 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 = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.2384802989 $CONTRL OPTIONS --------------- SCFTYP=NONE RUNTYP=TRANSITN 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 =BOHR 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% ------------------------ TRANSITION MOMENT DRIVER ------------------------ ------------------------------- INPUT FOR TRANSITION MOMENT RUN ------------------------------- OPERAT=DM NFZC = 1 NOCC = 7 NUMCI = 1 NUMVEC= 1 SYMTOL= 1.0E-04 IPRHSO= 0 NOSYM = 0 ETOL = 100.000000 UPPER ENERGY LIMIT FOR SPIN-ORBIT CI MATRIX = 100.000 HARTREE. TMOMNT= F SKIPDM= T PRTPRM= F SLOWFF= F PHYSRC= F MODPAR= 3 JZ = 0 PARMP = -2 ZEFTYP=TRUE MCP2E = 0 ONECNT= 0 NFFBUF= -1 EEQTOL= 0.10E-05 ISTNO = 0 0 DEGTOL= .0200 .0020 IROOTS= 2 NSTATE= 2 IVEX = 1 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% OPENING FILE SOCCDAT WITH 6 LOGICAL RECORDS OF 0 WORDS WITH A MAXIMUM OF 6 PHYSICAL RECORDS OF 2048 WORDS ---------------------- CORRESPONDING ORBITALS ---------------------- THE CORRESPONDING ORBITAL OVERLAPS ARE 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ---------------------- 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% ...... END OF ORBITAL SELECTION ...... ------------------------- 1-ST CI CALCULATION ------------------------- ----------------------- ---------------------------- GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE ----------------------- ---------------------------- GROUP=C2V NPRT= 0 FORS= F INTACT= F FOCI= F MXNINT= 50000 SOCI= F MXNEME= 10000 IEXCIT= 2 -CORE- -INTERNAL- -EXTERNAL- NFZC= 1 NDOC= 4 NEXT= 0 NMCC= 0 NAOS= 0 NFZV= 0 NBOS= 0 NALP= 0 NVAL= 2 THE MAXIMUM ELECTRON EXCITATION WILL BE 2 SYMMETRIES FOR THE 1 CORE, 6 ACTIVE, 0 EXTERNAL MO-S ARE CORE= A1 ACTIVE= A1 B2 A1 B1 A1 B2 DOC DOC DOC DOC VAL VAL MOLECULAR CHARGE = 0 NUMBER OF ALPHA ELECTRONS = 5 NUMBER OF BETA ELECTRONS = 5 THE ELECTRONIC STATE IS 1-A1 THE DISTINCT ROW TABLE HAS 23 ROWS. THE WAVEFUNCTION CONTAINS 18 WALKS (CSF-S). TOTAL NUMBER OF INTEGRALS = 106 NUMBER OF INTEGRALS/GROUP = 106 NUMBER OF INTEGRAL GROUPS = 1 MAXIMUM RECORD SIZES ARE 500 FOR UNIT 11 22 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= 0.0 SECONDS, CPU UTILIZATION IS 40.00% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 1 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... EVALUATING THE FROZEN CORE ENERGY... ----- FROZEN CORE ENERGY = -60.6727618652 PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 971251 # OF WORDS NEEDED = 61437 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 85 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% ------------------------ GUGA-CI INTEGRAL SORTING ------------------------ 80133 WORDS NEEDED TO SORT 106 GUGA INTEGRALS IN MEMORY 971251 WORDS ARE AVAILABLE CHOOSING IN-MEMORY SORTING... IN CORE ALGORITHM SORTED 10 NON-ZERO 1E- INTEGRALS IN CORE ALGORITHM SORTED 85 NON-ZERO 2E- INTEGRALS ...... END OF INTEGRAL SORTING ...... 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% ------------------------- --------------------------------------- ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE ------------------------- --------------------------------------- COMPUTING THE HAMILTONIAN FOR THE 18 CSF-S... 301 IS THE TOTAL NUMBER OF GENERATED LOOPS 301 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM 0 WERE CREATED IMPLICITLY 301 IS THE TOTAL NUMBER OF PROCESSED LOOPS 135 DIAGONAL LOOPS ARE STORED ON WORK15 IN 1 BUFFERS OF 10000 ELEMENTS. 166 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 30.77% ----------------------------------------- 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 = 971251 NUMBER OF WORDS USED = 31389 ENERGY MATRIX BUFFER SIZE = 10000 SOLUTION FOUND WITH DIRECT METHOD STATE # 1 ENERGY = -75.010111355 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 1 0.987461 222200 4 -0.075304 202202 12 -0.078293 211211 13 -0.050742 112211 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY A1 WEIGHS 1.0000E+00 STATE # 2 ENERGY = -74.394581939 CSF COEF OCCUPANCY (IGNORING CORE) --- ---- --------- --------- ----- 2 -0.216997 212201 5 -0.084809 220202 8 0.948395 221210 9 -0.077501 122210 10 -0.052169 211211 12 -0.129069 211211 15 0.061253 202220 16 -0.102544 220220 THE PROJECTION OF THIS CI STATE ONTO SPACE SYMMETRY A1 WEIGHS 1.0000E+00 RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI. C0SQ= 0.975079 EREF= -74.962054 E-E(REF)= 0.048057 E(Q)= 0.001228 GIVES A E(SD+Q) ESTIMATE OF -75.0113396097 ...... END OF CI-MATRIX DIAGONALIZATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 23.53% --------------------- STORE CSF INFORMATION -------------------- READING THE DRT FILE TITLE=DRT1 Thu Jun 20 13:27:50 2013 NUMBER OF CONFIGURATIONS = 18 READING THE CI VECTOR FILE RUN TITLE=WATER MOLECULE...STO-3G...TRANSITION MOMENT DRT TITLE=DRT1 Thu Jun 20 13:27:50 2013 2 STATES WERE COMPUTED, NWKS= 18 STORING CSF AND CI COEF. INFORMATION FOR 2 STATES ON FILE 17. ENERGIES ARE ... -75.0101114 -74.3945819 ...... DONE STORING CSF INFORMATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 21.05% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 21.05% ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ THE SYMMETRIES OF THE ANGULAR MOMENTUM L AND TRANSLATION R: LX BELONGS TO B2 LY BELONGS TO B1 LZ BELONGS TO A2 RX BELONGS TO B1 RY BELONGS TO B2 RZ BELONGS TO A1 SOC INTEGRALS NEED BE CALCULATED FOR LX: NAY SOC INTEGRALS NEED BE CALCULATED FOR LY: NAY SOC INTEGRALS NEED BE CALCULATED FOR LZ: NAY --------------------------- RADIATIVE TRANSITION MOMENT SHIRO KOSEKI --------------------------- ...... DONE WITH DIPOLE INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 21.05% ...... DONE WITH DIPOLE VELOCITY INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% ------------------ TRANSITION MOMENTS ------------------ 820 WORDS OF MEMORY ARE REQUIRED. RECOVER CI INFORMATION OF STATE 1. IROOTS= 2 THE FOLLOWING LEGEND IS USED BELOW: [C] - THE MATRIX ELEMENT ACTUALLY CALCULATED [Z] - ZERO BY POINT GROUP SYMMETRY [Z]'S ARE NOT CALCULATED. ---- LENGTH FORM ---- THE NEXT PAIR ARE THE SAME STATE, SO THIS IS AN EXPECTATION VALUE, RATHER THAN A TRANSITION MOMENT. CI STATE NUMBER= 1 1 STATE MULTIPLICITY= 1 1 NUMBER OF CSF-S= 18 18 STATE ENERGIES -75.0101113553 -75.0101113553 TRANSITION ENERGY= 0.0000E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [EV] X [Z] Y [Z] Z [C] NORM CENTER OF MASS = 0.000000 0.000000 -0.122659 BOHR TRANSITION DIPOLE = 0.000000 0.000000 -0.638955 0.638955 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 -1.624075 1.624075 DEBYE STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% CI STATE NUMBER= 1 2 STATE MULTIPLICITY= 1 1 NUMBER OF CSF-S= 18 18 STATE ENERGIES -75.0101113553 -74.3945819389 TRANSITION ENERGY= 4.0500E+15 [1/SEC] = 135090.00 [1/CM] = 16.75 [EV] X [Z] Y [Z] Z [C] NORM CENTER OF MASS = 0.000000 0.000000 -0.122659 BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.392614 0.392614 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.997932 0.997932 DEBYE OSCILLATOR STRENGTH = 0.063254 EINSTEIN COEFFICIENTS: A= 7.6996E+08 1/SEC; B= 6.2555E+07 SEC/G STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% THE NEXT PAIR ARE THE SAME STATE, SO THIS IS AN EXPECTATION VALUE, RATHER THAN A TRANSITION MOMENT. CI STATE NUMBER= 2 2 STATE MULTIPLICITY= 1 1 NUMBER OF CSF-S= 18 18 STATE ENERGIES -74.3945819389 -74.3945819389 TRANSITION ENERGY= 0.0000E+00 [1/SEC] = 0.00 [1/CM] = 0.00 [EV] X [Z] Y [Z] Z [C] NORM CENTER OF MASS = 0.000000 0.000000 -0.122659 BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.129795 0.129795 E*BOHR TRANSITION DIPOLE = 0.000000 0.000000 0.329910 0.329910 DEBYE STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% ---- VELOCITY FORM ---- STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 20.00% CI STATE NUMBER= 1 2 STATE MULTIPLICITY= 1 1 NUMBER OF CSF-S= 18 18 STATE ENERGIES -75.0101113553 -74.3945819389 TRANSITION ENERGY= 4.0500E+15 [1/SEC] = 135090.00 [1/CM] = 16.75 [EV] X [Z] Y [Z] Z [C] NORM DIPOLE VELOCITY = 0.000000 0.000000 0.368205 0.368205 E/BOHR OSCILLATOR STRENGTH IS 0.146838 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 19.05% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 19.05% ....... DONE WITH TRANSITION MOMENT ....... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 19.05% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:50 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.20 + 0.28 = 0.49 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 864 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.dat -rw-r--r-- 1 nikita 1646 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F08 -rw-r--r-- 1 nikita 180192 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F09 -rw-r--r-- 1 nikita 1472400 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F10 -rw-r--r-- 1 nikita 277976 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F11 -rw-r--r-- 1 nikita 488 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F12 -rw-r--r-- 1 nikita 400008 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F14 -rw-r--r-- 1 nikita 160368 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F15 -rw-r--r-- 1 nikita 200216 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F16 -rw-r--r-- 1 nikita 456 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F17 -rw-r--r-- 1 nikita 32768 Jun 20 13:27 /mnt/disk2/nikita/scr/exam14.F40 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:53 EDT 2013 0.262u 0.137s 0:03.61 10.8% 0+0k 0+0io 0pf+0w