Common block File name 1: INPUT gamess.inp Common block File name 1: OUTPUT Common block File name 1: PUNCH gamess.dat ****************************************************** * GAMESS VERSION = 19 MAY 2004 (R3) * * 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) * ******************* PC-UNIX 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, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, HEATHER NETZLOFF, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: 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: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, 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 EXECUTION OF GAMESS BEGUN Tue Aug 31 17:19:29 2004 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= -37.2581791686, RMS gradient=0.0000012, INPUT CARD>! r(CH)=1.1243353, ang(HCH)=98.8170740 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE NZVAR=3 COORD=ZMT $END INPUT CARD> $SYSTEM TIMLIM=5 MEMORY=300000 $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 ..... DONE SETTING UP THE RUN ..... 300000 WORDS OF MEMORY AVAILABLE File name: 5.87221763E-307 gamess.F10 BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 2 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F 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.) ------------------------------ C H 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 COEFFICIENTS 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 MULT = 1 ICHARG= 0 NZVAR = 3 COORD =ZMT ECP =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=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 300000 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= 300000 WORDS. TIMLIM= 5.00 MINUTES, OR 0.00 DAYS. COREFL=F KDIAG= 0 ---------------- 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 --- INPUT FOR SOSCF CONVERGER: FORS = T NOFO = 0 Common block File name 1: AOINTS gamess.F08 ---------------------- 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 = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% ----------------------------- 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 = 20 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 1NSERCH= 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 = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% ------------- 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. 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 75.00% -------------------- 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 59666 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 100.00% ----------------- 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-05 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 File name 2: DAFL30 gamess.F30 Common block File name 1: JKFILE gamess.F23 ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... Common block File name 1: MOINTS gamess.F9 Common block File name 1: CASINTS gamess.F13 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 60617 NUMBER OF WORDS AVAILABLE = 299976 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 6.14503124 ----- FROZEN CORE ENERGY = -42.04227189 ... SYMMETRY ... CPU = 0.00 ... (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 = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------------------------------- 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 168806 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... Common block File name 1: CIVECTR gamess.F12 CI EIGENVECTORS WILL BE LABELED IN GROUP=C2V PRINTING ALL NON-ZERO CI COEFFICIENTS STATE 1 ENERGY= -37.1873426522 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= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30071 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -37.1873426522 WEIGHT= 1.00000 S= 0.00 SIEVING THE A1 SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C2V Common block File name 1: WORK15 gamess.F15 ***** ERROR: ACTIVE ORBITAL 1 HAS VERY SMALL OCCUPATION NUMBER= 0.000000E+00 CHECK YOUR ACTIVE SPACE CAREFULLY. THE 1ST ORDER DENSITY MATRIX IS: 1 2 1 0.0000000 2 0.0000000 0.0670816 EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Aug 31 17:19:29 2004 168830 WORDS OF DYNAMIC MEMORY USED STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% IF YOU WANT A CORE FILE, SET COREFL=.TRUE. IN $SYSTEM.