----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:27:07 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 192660936 480337864 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 exam06.inp to your run's scratch directory... cp tests/standard/exam06.inp /mnt/disk2/nikita/scr/exam06.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam06 -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 exam06 ****************************************************** * 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 13:27:07 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM06. INPUT CARD>! 1-A-1 CH2 MCSCF methylene geometry optimization. INPUT CARD>! The two configuration ansatz is the same as used in INPUT CARD>! the fourth example. INPUT CARD>! INPUT CARD>! The optimization is done in internal coordinates, INPUT CARD>! as NZVAR is non-zero. Since a explicit $ZMAT is INPUT CARD>! given, these are used for the internal coordinates, INPUT CARD>! rather than those used to enter the molecule in INPUT CARD>! the $DATA. (Careful examination of this trivial INPUT CARD>! triatomic's input shows that $ZMAT is equivalent INPUT CARD>! to $DATA in this case. You would normally give INPUT CARD>! $ZMAT only if it is somehow different.) INPUT CARD>! INPUT CARD>! This job tests the MCSCF wavefunction and gradient. INPUT CARD>! INPUT CARD>! At the initial geometry: INPUT CARD>! The initial energy is -37.187342653, INPUT CARD>! the FINAL E= -37.2562020559 after 14 iterations, INPUT CARD>! the RMS gradient is 0.0196185. INPUT CARD>! INPUT CARD>! After 4 steps, INPUT CARD>! FINAL E= -37.2581791690, RMS gradient=0.0000012, INPUT CARD>! r(CH)=1.1243353, ang(HCH)=98.8170741 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE NZVAR=3 COORD=ZMT $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END INPUT CARD> $DATA INPUT CARD>Methylene...1-A-1 state...MCSCF/STO-2G INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>C INPUT CARD>H 1 rCH INPUT CARD>H 1 rCH 2 aHOH INPUT CARD> INPUT CARD>rCH=1.09 INPUT CARD>aHOH=99.0 INPUT CARD> $END INPUT CARD> $ZMAT IZMAT(1)=1,1,2, 1,1,3, 2,2,1,3 $END INPUT CARD>! INPUT CARD>! Normally one starts a MCSCF run with converged SCF INPUT CARD>! orbitals, as Huckel orbitals normally do not converge. INPUT CARD>! Even if they do converge, the extra iterations are INPUT CARD>! very expensive, so use MOREAD for your runs! INPUT CARD>! INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD>! INPUT CARD>! two active electrons in two active orbitals. INPUT CARD>! The ground 3-B-1 state is of different symmetry so we 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...1-A-1 state...MCSCF/STO-2G THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 YOUR FULLY SUBSTITUTED Z-MATRIX IS C H 1 1.0900000 H 1 1.0900000 2 99.0000 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.865 IYY= 1.385 IZZ= 2.250 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 -0.1923851865 H 1.0 -1.5662852167 0.0000000000 1.1453487650 H 1.0 1.5662852167 0.0000000000 1.1453487650 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.0900000 * 1.0900000 * 2 H 1.0900000 * 0.0000000 1.6576850 * 3 H 1.0900000 * 1.6576850 * 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) C 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 H 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 = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 6.1450312399 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 3 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 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- MCSCF INPUT PARAMETERS ---------------------- CONVERGER SELECTION: FOCAS = F SOSCF = T FULLNR = F QUD = F JACOBI = F SECULAR EQUATION METHOD CISTEP = ALDET --- GENERAL INPUT OPTIONS: MAXIT = 60 MICIT = 5 ACURCY= 1.000E-05 DAMP = 0.000 CANONC= T ENGTOL= 1.000E-10 EKT = F NPUNCH= 2 NWORD = 0 REGENERATE CI AFTER CONVERGENCE = NONE DIABATIZATION AFTER CONVERGENCE = F --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 1 ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 1 2 2 1 1 3 3 2 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.0598013 1.0900000 2 STRETCH 1 3 2.0598013 1.0900000 3 BEND 2 1 3 1.7278760 99.0000000 ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 2 B2 = 1 ..... 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 DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3464 2 0.3464 3 0.2034 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 ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1018058638 H 1.0 0.8288425025 0.0000000000 0.6060925089 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1018058638 H 1.0 -0.8288425025 0.0000000000 0.6060925089 H 1.0 0.8288425025 0.0000000000 0.6060925089 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.0598013 1.0900000 2 STRETCH 1 3 2.0598013 1.0900000 3 BEND 2 1 3 1.7278760 99.0000000 ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.00 ...... 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 33.33% ------------- 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. GUESS=HUCKEL IS USUALLY A VERY BAD IDEA FOR SCFTYP=MCSCF YOU PROBABLY SHOULD USE GUESS=MOREAD FOR THIS RUN! SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 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 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 40.00% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 6.1450312399 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C2V THE STATE SYMMETRY = A1 NUMBER OF CORE ORBITALS = 3 NUMBER OF ACTIVE ORBITALS = 2 NUMBER OF ALPHA ELECTRONS = 4 ( 1 ACTIVE) NUMBER OF BETA ELECTRONS = 4 ( 1 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 5 NUMBER OF CI STATES REQUESTED = 1 NUMBER OF CI STARTING VECTORS = 1 MAX. NO. OF CI EXPANSION VECTORS = 10 SIZE OF INITIAL CI GUESS MATRIX = 300 MAX. NO. OF CI ITERS/STATE = 100 CI DIAGONALIZATION CRITERION = 1.00E-06 PURE SPIN STATE AVERAGED 1E- AND 2E- DENSITY MATRIX OPTION=.T. STATE= 1 DM2 WEIGHT= 1.00000 CORRELATION ENERGY ANALYSIS = F SYMMETRIES FOR THE 3 CORE, 2 ACTIVE ARE CORE= A1 A1 B1 ACTIVE= A1 B2 OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 361 WORDS WITH A MAXIMUM OF 81 PHYSICAL RECORDS OF 2048 WORDS ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... NUMBER OF CORE MOLECULAR ORBITALS = 3 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 5 TOTAL NUMBER OF MOLECULAR ORBITALS = 7 TOTAL NUMBER OF ATOMIC ORBITALS = 7 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 60617 NUMBER OF WORDS AVAILABLE = 999976 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 6.14503124 ----- FROZEN CORE ENERGY = -42.04227189 ... SYMMETRY ... CPU = 0.01 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.00 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 40 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 4 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A1 IN POINT GROUP C2V WITH SZ= 0.0 IS 2 THE DETERMINANT FULL CI REQUIRES 169377 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -37.1873426526 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPH|BETA| COEFFICIENT ----|----|------------ 10 | 10 | 0.9658770 01 | 01 | -0.2590013 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30076 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -37.1873426526 WEIGHT= 1.00000 S= 0.00 SIEVING THE A1 SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C2V 3 NONZERO DM2 ELEMENTS WRITTEN IN 1 RECORDS TO FILE 15 ..... DONE WITH 1 AND 2 PARTICLE DENSITY MATRIX ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 30533 NUMBER AVAILABLE = 999976 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 ----- WARNING : CORE-ACTIVE GAP = 0.31617 MICIT = 1 ASYMM = 0.661966 ROTMAX = 0.056472 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.000 MICIT = 2 ASYMM = 0.180173 ROTMAX = 0.005649 MICIT = 3 ASYMM = 0.160248 ROTMAX = 0.016054 MICIT = 4 ASYMM = 0.128425 ROTMAX = 0.013169 MICIT = 5 ASYMM = 0.107265 ROTMAX = 0.009894 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -37.187342653 -0.187342653 0.661966 7 2 5.647E-02 5 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -37.243620730 -0.056278078 0.116723 7 2 1.569E-03 1 0.0000 3 -37.250116607 -0.006495877 0.131260 7 1 3.263E-03 1 0.0000 4 -37.254090638 -0.003974031 0.025220 7 2 6.209E-04 1 0.0000 5 -37.254896532 -0.000805894 0.019182 7 1 1.515E-03 1 0.0000 6 -37.255435606 -0.000539074 0.008322 7 2 7.278E-04 1 0.0000 7 -37.255636472 -0.000200866 0.013147 7 1 2.574E-03 1 0.0000 8 -37.255915564 -0.000279092 0.013997 7 1 2.615E-03 1 0.0000 9 -37.256117695 -0.000202131 0.009174 7 1 1.039E-03 1 0.0000 10 -37.256194395 -0.000076700 0.002851 7 1 1.511E-05 1 0.0000 11 -37.256201425 -0.000007030 0.000555 7 1 5.035E-06 1 0.0000 12 -37.256202010 -0.000000584 0.000047 7 1 1.545E-06 1 0.0000 13 -37.256202055 -0.000000046 0.000017 6 3 1.563E-08 1 0.0000 14 -37.256202056 -0.000000001 0.000004 6 3 2.526E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.2562020559 AFTER 14 ITERATIONS -MCCI- BASED ON OPTIMIZED ORBITALS ---------------------------------- PLEASE NOTE: IF THE ACTIVE ORBITALS ARE CANONICALIZED BELOW, THE FOLLOWING CI EXPANSION COEFFICIENTS AND THE DENSITY DO NOT CORRESPOND TO THE PRINTED ORBITALS. THE PRINTED EXPANSIONS MATCH THE ORBITALS USED DURING THE LAST ITERATION. IF YOU WISH TO SEE CI EXPANSIONS BASED ON THE CANONICAL (OR NATURAL) ORBITALS, YOU MUST RUN A CI CALCULATION WITH THAT ORBITAL CHOICE READ IN $VEC. CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -37.2562020559 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPH|BETA| COEFFICIENT ----|----|------------ 10 | 10 | 0.9775053 01 | 01 | -0.2109110 DENSITY MATRIX OVER ACTIVE MO-S 1 2 1 1.9110331 2 0.0000000 0.0889669 NO ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 2.0000 2.0000 2.0000 1.9110 0.0890 A1 A1 B1 A1 B2 1 C 1 S 0.834774 0.545535 0.000000 -0.252558 0.000000 2 C 1 S 0.184570 -0.268188 0.000000 0.887085 0.000000 3 C 1 X 0.000000 0.000000 0.536279 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.197818 -0.399458 0.000000 -0.592121 0.000000 6 H 2 S 0.131426 -0.329477 -0.469736 -0.120157 0.000000 7 H 3 S 0.131426 -0.329477 0.469736 -0.120157 0.000000 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 0.0000 0.0000 0.0000 0.0000 0.0000 A1 A1 B1 A1 B2 1 C 1 S 0.834774 0.545535 0.000000 -0.252558 0.000000 2 C 1 S 0.184570 -0.268188 0.000000 0.887085 0.000000 3 C 1 X 0.000000 0.000000 0.536279 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.197818 -0.399458 0.000000 -0.592121 0.000000 6 H 2 S 0.131426 -0.329477 -0.469736 -0.120157 0.000000 7 H 3 S 0.131426 -0.329477 0.469736 -0.120157 0.000000 6 7 0.0000 0.0000 B1 A1 1 C 1 S 0.000000 -0.208932 2 C 1 S 0.000000 1.087000 3 C 1 X 1.083232 0.000000 4 C 1 Y 0.000000 0.000000 5 C 1 Z 0.000000 0.896422 6 H 2 S 0.830718 -0.903032 7 H 3 S -0.830718 -0.903032 .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 16.13% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -62.2437631340 TWO ELECTRON ENERGY = 18.8425298383 NUCLEAR REPULSION ENERGY = 6.1450312399 ------------------ TOTAL ENERGY = -37.2562020559 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.8425298383 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.4404374832 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1450312399 ------------------ TOTAL POTENTIAL ENERGY = -74.4528764050 TOTAL KINETIC ENERGY = 37.1966743492 VIRIAL RATIO (V/T) = 2.0016003502 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 1.911033 0.088967 1 1.811880 1.189998 0.933632 1.954714 0.088967 2 0.094060 0.405001 0.533184 -0.021840 0.000000 3 0.094060 0.405001 0.533184 -0.021840 0.000000 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.98955 1.98636 2 C 1 S 1.62546 1.50853 3 C 1 X 0.93363 0.97893 4 C 1 Y 0.08897 0.08897 5 C 1 Z 1.34158 1.38202 6 H 2 S 1.01040 1.02760 7 H 3 S 1.01040 1.02760 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3353365 2 0.3219272 0.7205507 3 0.3219272 -0.0320734 0.7205507 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.979191 0.020809 5.944797 0.055203 2 H 1.010405 -0.010405 1.027602 -0.027602 3 H 1.010405 -0.010405 1.027602 -0.027602 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.249835 1.249835 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.75% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -37.2562020559 1.000000 0.00 BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 18.18% ---------------------- 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 17.65% NSERCH= 0 ENERGY= -37.2562021 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0386756 2 H 1.0 0.0247008 0.0000000 -0.0193378 3 H 1.0 -0.0247008 0.0000000 -0.0193378 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.0900000 -0.0313415 2 STRETCH 1 3 1.0900000 -0.0313415 3 BEND 2 1 3 99.0000000 -0.0027546 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0386756 RMS GRADIENT = 0.0196185 NSERCH: 0 E= -37.2562020559 GRAD. MAX= 0.0386756 R.M.S.= 0.0196185 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.128681 RADIUS OF STEP TAKEN= 0.12868 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00057007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 1 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1054331267 H 1.0 0.8702373448 0.0000000000 0.6276871085 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1054331267 H 1.0 -0.8702373448 0.0000000000 0.6276871085 H 1.0 0.8702373448 0.0000000000 0.6276871085 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1502876 1.1378833 2 STRETCH 1 3 2.1502876 1.1378833 3 BEND 2 1 3 1.7414187 99.7759393 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1378833 * 1.1378833 * 2 H 1.1378833 * 0.0000000 1.7404747 * 3 H 1.1378833 * 1.7404747 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 17.65% 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 = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 17.14% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -37.257703962 -0.257703962 0.033238 7 1 2.563E-05 1 0.0000 2 -37.257794106 -0.000090144 0.011399 7 2 5.701E-06 1 0.0000 3 -37.257820291 -0.000026185 0.003156 7 2 2.977E-06 1 0.0000 4 -37.257826351 -0.000006059 0.003988 7 1 5.178E-06 1 0.0000 5 -37.257830063 -0.000003712 0.002292 7 1 1.493E-06 1 0.0000 6 -37.257830928 -0.000000866 0.000438 7 1 1.109E-06 1 0.0000 7 -37.257831245 -0.000000316 0.000576 7 1 1.605E-06 1 0.0000 8 -37.257831514 -0.000000270 0.001020 7 1 6.239E-06 1 0.0000 9 -37.257831897 -0.000000382 0.001129 7 1 4.357E-06 1 0.0000 10 -37.257832139 -0.000000243 0.000610 7 1 4.375E-07 1 0.0000 11 -37.257832201 -0.000000062 0.000134 7 1 1.978E-08 1 0.0000 12 -37.257832206 -0.000000005 0.000008 4 1 2.646E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.2578322058 AFTER 12 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 17.31% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -37.2578322058 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 17.31% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 16.98% NSERCH= 1 ENERGY= -37.2578322 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 -0.0107325 2 H 1.0 -0.0105614 0.0000000 0.0053663 3 H 1.0 0.0105614 0.0000000 0.0053663 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.1378833 0.0115346 2 STRETCH 1 3 1.1378833 0.0115346 3 BEND 2 1 3 99.7759393 0.0058068 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0107325 RMS GRADIENT = 0.0066321 NSERCH: 1 E= -37.2578322058 GRAD. MAX= 0.0107325 R.M.S.= 0.0066321 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016301499 PREDICTED ENERGY CHANGE WAS -0.0028546304 RATIO= 0.571 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.038727 RADIUS OF STEP TAKEN= 0.03873 CURRENT TRUST RADIUS= 0.12868 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00022353 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 2 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1055621587 H 1.0 0.8533458778 0.0000000000 0.6284552895 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1055621587 H 1.0 -0.8533458778 0.0000000000 0.6284552895 H 1.0 0.8533458778 0.0000000000 0.6284552895 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1270801 1.1256024 2 STRETCH 1 3 2.1270801 1.1256024 3 BEND 2 1 3 1.7208620 98.5981323 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1256024 * 1.1256024 * 2 H 1.1256024 * 0.0000000 1.7066918 * 3 H 1.1256024 * 1.7066918 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 16.98% 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 = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 16.67% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -37.258170280 -0.258170280 0.008517 7 1 9.126E-07 1 0.0000 2 -37.258173796 -0.000003515 0.003799 7 1 1.126E-07 1 0.0000 3 -37.258175029 -0.000001233 0.000203 7 2 1.282E-08 1 0.0000 4 -37.258175054 -0.000000025 0.000199 7 1 3.837E-08 1 0.0000 5 -37.258175072 -0.000000018 0.000075 7 1 4.002E-08 1 0.0000 6 -37.258175082 -0.000000009 0.000055 7 4 9.184E-08 1 0.0000 7 -37.258175091 -0.000000010 0.000094 7 1 4.195E-08 1 0.0000 8 -37.258175096 -0.000000005 0.000095 7 1 4.136E-08 1 0.0000 9 -37.258175100 -0.000000004 0.000063 7 1 2.482E-08 1 0.0000 10 -37.258175102 -0.000000002 0.000029 7 4 3.396E-09 1 0.0000 11 -37.258175103 -0.000000001 0.000010 7 4 5.576E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.2581751029 AFTER 11 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 17.39% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -37.2581751029 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 17.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 17.14% NSERCH= 2 ENERGY= -37.2581751 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 -0.0019177 2 H 1.0 -0.0004532 0.0000000 0.0009588 3 H 1.0 0.0004532 0.0000000 0.0009588 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.1256024 0.0009689 2 STRETCH 1 3 1.1256024 0.0009689 3 BEND 2 1 3 98.5981323 -0.0009176 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0019177 RMS GRADIENT = 0.0008115 NSERCH: 2 E= -37.2581751029 GRAD. MAX= 0.0019177 R.M.S.= 0.0008115 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003428971 PREDICTED ENERGY CHANGE WAS -0.0003273728 RATIO= 1.047 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006387 RADIUS OF STEP TAKEN= 0.00639 CURRENT TRUST RADIUS= 0.07745 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000662 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 3 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1051162298 H 1.0 0.8540385368 0.0000000000 0.6258004899 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1051162298 H 1.0 -0.8540385368 0.0000000000 0.6258004899 H 1.0 0.8540385368 0.0000000000 0.6258004899 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1242580 1.1241090 2 STRETCH 1 3 2.1242580 1.1241090 3 BEND 2 1 3 1.7258481 98.8838116 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1241090 * 1.1241090 * 2 H 1.1241090 * 0.0000000 1.7080771 * 3 H 1.1241090 * 1.7080771 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 17.14% 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 18.31% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -37.258177893 -0.258177893 0.001049 7 4 2.473E-07 1 0.0000 2 -37.258178631 -0.000000738 0.000416 7 2 1.756E-07 1 0.0000 3 -37.258178812 -0.000000181 0.000628 7 1 2.134E-08 1 0.0000 4 -37.258178855 -0.000000043 0.000177 7 2 9.198E-08 1 0.0000 5 -37.258178894 -0.000000039 0.000109 7 1 3.786E-08 1 0.0000 6 -37.258178903 -0.000000009 0.000104 7 1 3.320E-08 1 0.0000 7 -37.258178909 -0.000000006 0.000069 7 2 1.533E-07 1 0.0000 8 -37.258178919 -0.000000009 0.000109 7 2 1.063E-07 1 0.0000 9 -37.258178925 -0.000000006 0.000076 7 2 1.058E-08 1 0.0000 10 -37.258178926 -0.000000002 0.000022 7 2 3.350E-10 1 0.0000 11 -37.258178926 0.000000000 0.000001 7 1 1.421E-10 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.2581789265 AFTER 11 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 17.24% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -37.2581789265 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 17.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 17.24% NSERCH= 3 ENERGY= -37.2581789 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0004210 2 H 1.0 0.0000345 0.0000000 -0.0002105 3 H 1.0 -0.0000345 0.0000000 -0.0002105 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.1241090 -0.0001631 2 STRETCH 1 3 1.1241090 -0.0001631 3 BEND 2 1 3 98.8838116 0.0002921 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0004210 RMS GRADIENT = 0.0001727 NSERCH: 3 E= -37.2581789265 GRAD. MAX= 0.0004210 R.M.S.= 0.0001727 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000038235 PREDICTED ENERGY CHANGE WAS -0.0000050217 RATIO= 0.761 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001312 RADIUS OF STEP TAKEN= 0.00131 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000036 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 BEGINNING GEOMETRY SEARCH POINT NSERCH= 4 ... COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1052089153 H 1.0 0.8537845229 0.0000000000 0.6263522853 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1052089153 H 1.0 -0.8537845229 0.0000000000 0.6263522853 H 1.0 0.8537845229 0.0000000000 0.6263522853 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1246856 1.1243353 2 STRETCH 1 3 2.1246856 1.1243353 3 BEND 2 1 3 1.7246833 98.8170741 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1243353 * 1.1243353 * 2 H 1.1243353 * 0.0000000 1.7075690 * 3 H 1.1243353 * 1.7075690 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 17.05% 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 = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 17.05% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP ----------START APPROXIMATE SECOND ORDER MCSCF---------- 1 -37.258179125 -0.258179125 0.000220 7 4 1.082E-08 1 0.0000 2 -37.258179157 -0.000000032 0.000080 7 4 7.369E-09 1 0.0000 3 -37.258179164 -0.000000008 0.000113 7 1 1.045E-09 1 0.0000 4 -37.258179166 -0.000000002 0.000039 7 2 4.530E-09 1 0.0000 5 -37.258179168 -0.000000002 0.000016 7 1 1.725E-09 1 0.0000 6 -37.258179168 0.000000000 0.000020 7 1 1.552E-09 1 0.0000 7 -37.258179168 0.000000000 0.000016 7 1 7.400E-09 1 0.0000 8 -37.258179169 0.000000000 0.000019 7 2 4.285E-09 1 0.0000 9 -37.258179169 0.000000000 0.000012 7 2 3.327E-10 1 0.0000 10 -37.258179169 0.000000000 0.000003 7 2 1.760E-11 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -37.2581791690 AFTER 10 ITERATIONS .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 17.48% STATE-SPECIFIC MCSCF ENERGIES WEIGHTS SPINS ---------------------------------------------- 1 -37.2581791690 1.000000 0.00 ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 17.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 17.48% NSERCH= 4 ENERGY= -37.2581792 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000000 0.0000000 0.0000028 2 H 1.0 0.0000008 0.0000000 -0.0000014 3 H 1.0 -0.0000008 0.0000000 -0.0000014 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 1 2 1.1243353 -0.0000015 2 STRETCH 1 3 1.1243353 -0.0000015 3 BEND 2 1 3 98.8170741 0.0000012 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000028 RMS GRADIENT = 0.0000012 NSERCH: 4 E= -37.2581791690 GRAD. MAX= 0.0000028 R.M.S.= 0.0000012 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1052089153 H 1.0 0.8537845229 0.0000000000 0.6263522853 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 0.0000000000 0.0000000000 -0.1052089153 H 1.0 -0.8537845229 0.0000000000 0.6263522853 H 1.0 0.8537845229 0.0000000000 0.6263522853 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 1 2 2.1246856 1.1243353 2 STRETCH 1 3 2.1246856 1.1243353 3 BEND 2 1 3 1.7246833 98.8170741 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 H 3 H 1 C 0.0000000 1.1243353 * 1.1243353 * 2 H 1.1243353 * 0.0000000 1.7075690 * 3 H 1.1243353 * 1.7075690 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 5.9577954357 ELECTRONIC ENERGY = -43.2159746047 TOTAL ENERGY = -37.2581791690 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... ONLY THE 3 CORE AND 2 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -10.6280 -0.7239 -0.4808 1.9152 0.0848 A1 A1 B1 A1 B2 1 C 1 S 0.985681 -0.147677 0.000000 -0.256603 0.000000 2 C 1 S 0.055689 0.310085 0.000000 0.896864 0.000000 3 C 1 X 0.000000 0.000000 0.536284 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.015198 0.455351 0.000000 -0.576602 0.000000 6 H 2 S -0.014781 0.360189 -0.470692 -0.118627 0.000000 7 H 3 S -0.014781 0.360189 0.470692 -0.118627 0.000000 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -10.6280 -0.7239 -0.4808 0.0000 0.0000 A1 A1 B1 A1 B2 1 C 1 S 0.985681 -0.147677 0.000000 -0.256603 0.000000 2 C 1 S 0.055689 0.310085 0.000000 0.896864 0.000000 3 C 1 X 0.000000 0.000000 0.536284 0.000000 0.000000 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 C 1 Z 0.015198 0.455351 0.000000 -0.576602 0.000000 6 H 2 S -0.014781 0.360189 -0.470692 -0.118627 0.000000 7 H 3 S -0.014781 0.360189 0.470692 -0.118627 0.000000 6 7 0.6927 0.7237 B1 A1 1 C 1 S 0.000000 -0.201421 2 C 1 S 0.000000 1.020332 3 C 1 X 1.062405 0.000000 4 C 1 Y 0.000000 0.000000 5 C 1 Z 0.000000 0.882199 6 H 2 S 0.802746 -0.870539 7 H 3 S -0.802746 -0.870539 CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -37.2581791690 S= 0.00 SZ= 0.00 SPACE SYM=A1 ALPH|BETA| COEFFICIENT ----|----|------------ 10 | 10 | 0.9785825 01 | 01 | -0.2058551 ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -61.9289959943 TWO ELECTRON ENERGY = 18.7130213896 NUCLEAR REPULSION ENERGY = 5.9577954357 ------------------ TOTAL ENERGY = -37.2581791690 ELECTRON-ELECTRON POTENTIAL ENERGY = 18.7130213896 NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.1034841740 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 5.9577954357 ------------------ TOTAL POTENTIAL ENERGY = -74.4326673487 TOTAL KINETIC ENERGY = 37.1744881797 VIRIAL RATIO (V/T) = 2.0022513017 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 1.915247 0.084753 1 2.004031 0.993818 0.925243 1.958441 0.084753 2 -0.002015 0.503091 0.537378 -0.021597 0.000000 3 -0.002015 0.503091 0.537378 -0.021597 0.000000 WARNING! MCSCF POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS. IGNORE THE ABOVE DATA FOR MCSCF FUNCTIONS WHICH ARE NOT OF -FORS- TYPE. THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY MCSCF WAVEFUNCTION. ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99013 1.98676 2 C 1 S 1.64181 1.53518 3 C 1 X 0.92524 0.96675 4 C 1 Y 0.08475 0.08475 5 C 1 Z 1.32436 1.36195 6 H 2 S 1.01686 1.03230 7 H 3 S 1.01686 1.03230 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 5.3355553 2 0.3153648 0.7299641 3 0.3153648 -0.0284714 0.7299641 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 5.966285 0.033715 5.935398 0.064602 2 H 1.016858 -0.016858 1.032301 -0.032301 3 H 1.016858 -0.016858 1.032301 -0.032301 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.212879 1.212879 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 18.27% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2581791690 2.117582368E-22 2.032723263E-22 2.844459716E-06 7.783682561E-07-1.492974728E-22 -1.422229858E-06-7.783682561E-07-5.397485350E-23-1.422229858E-06 0.000000000E+00-1.453357900E-17 1.212879081E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 18.10% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:27:08 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.80 + 0.113 = 0.194 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 16845 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.dat -rw-r--r-- 1 nikita 1647 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F08 -rw-r--r-- 1 nikita 180248 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F09 -rw-r--r-- 1 nikita 2224960 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F10 -rw-r--r-- 1 nikita 48 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F12 -rw-r--r-- 1 nikita 504 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F13 -rw-r--r-- 1 nikita 180144 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F15 -rw-r--r-- 1 nikita 3672 Jun 20 13:27 /mnt/disk2/nikita/scr/exam06.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:27:11 EDT 2013 0.243u 0.152s 0:04.44 8.7% 0+0k 0+0io 0pf+0w