----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:29:55 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 192664392 480334408 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 exam36.inp to your run's scratch directory... cp tests/standard/exam36.inp /mnt/disk2/nikita/scr/exam36.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam36 -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 exam36 ****************************************************** * 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 13:29:55 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM36 INPUT CARD>! analytic hessian for determinant MCSCF, at the INPUT CARD>! transition state for C=C rotation in ethylene INPUT CARD>! INPUT CARD>! There are 38 AOs and 36 MOs using spherical harmonics. INPUT CARD>! The 4e-, 4 orbital active space (CC sigma, pi, pi*, and INPUT CARD>! sigma* orbitals) generates a total of 36 determinants. INPUT CARD>! INPUT CARD>! FINAL E= -77.9753563843 after 14 iterations INPUT CARD>! imaginary FREQ= 1847.32i INPUT CARD>! true FREQ= 319.87(2), 1005.72(2), 1082.80, 1578.13 INPUT CARD>! true FREQ= 1605.72, 3311.13, 3315.17, 3405.91(2) INPUT CARD>! the lowest true vibration is the most intense, 1.09748 INPUT CARD>! INPUT CARD> $contrl scftyp=mcscf runtyp=hessian ispher=1 $end INPUT CARD> $system timlim=2 memddi=5 $end INPUT CARD> $basis gbasis=n31 ngauss=6 ndfunc=1 $end INPUT CARD> $guess guess=moread norb=36 norder=1 INPUT CARD> iorder(3)=4,5,6,7, 3,8,9,10 $end INPUT CARD> $det ncore=6 nact=4 nels=4 $end INPUT CARD> $data INPUT CARD>C2H4 at rotational saddle point...sigma,pi,pi*,sigma* active INPUT CARD>Dnd 2 INPUT CARD> INPUT CARD>C 6.0 0.0000000000 0.0000000000 0.7486926908 INPUT CARD>H 1.0 0.6500976762 0.6500976762 1.3062796706 INPUT CARD> $end INPUT CARD> INPUT CARD>How to prepare the starting orbitals, also take note INPUT CARD>of the orbital reordering to select the CC sigma: INPUT CARD> INPUT CARD>--- $contrl scftyp=rohf mult=3 runtyp=energy $end INPUT CARD>--- $scf mvoq=2 $end INPUT CARD>--- $guess guess=huckel norder=0 $end INPUT CARD> INPUT CARD>--- OPEN SHELL ORBITALS --- GENERATED AT Tue Apr 6 10:00:30 2004 INPUT CARD>C2H4 at rotational saddle point...sigma,pi,pi*,sigma* active INPUT CARD>E(ROHF)= -77.9570103652, E(NUC)= 31.4762283844, 8 ITERS INPUT CARD> $VEC INPUT CARD> 1 1 7.04639833E-01 1.62388693E-02 0.00000000E+00 0.00000000E+00-2.95466256E-04 INPUT CARD> 1 2-7.86144506E-03 0.00000000E+00 0.00000000E+00 8.39601074E-04 1.26945053E-04 INPUT CARD> 1 3 1.26945053E-04-2.53890106E-04-2.43763819E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 4 7.04639833E-01 1.62388693E-02 0.00000000E+00 0.00000000E+00 2.95466256E-04 INPUT CARD> 1 5-7.86144506E-03 0.00000000E+00 0.00000000E+00-8.39601074E-04 1.26945053E-04 INPUT CARD> 1 6 1.26945053E-04-2.53890106E-04 2.43763819E-04 0.00000000E+00 0.00000000E+00 INPUT CARD> 1 7-5.70436532E-04 2.21739052E-03-5.70436532E-04 2.21739052E-03-5.70436532E-04 INPUT CARD> 1 8 2.21739052E-03-5.70436532E-04 2.21739052E-03 INPUT CARD> 2 1 7.04626928E-01 1.68971751E-02 0.00000000E+00 0.00000000E+00 6.24621988E-04 INPUT CARD> 2 2-1.13094235E-02 0.00000000E+00 0.00000000E+00-1.50118272E-03-2.58737554E-04 INPUT CARD> 2 3-2.58737554E-04 5.17475107E-04-1.25727334E-04 0.00000000E+00 0.00000000E+00 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPN31 NDFUNC= 1 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- C2H4 at rotational saddle point...sigma,pi,pi*,sigma* active THE POINT GROUP OF THE MOLECULE IS DND THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 0.0000000000 0.0000000000 -1.4148240346 C 6.0 0.0000000000 0.0000000000 1.4148240346 H 1.0 -1.2285064733 -1.2285064733 2.4685106408 H 1.0 1.2285064733 -1.2285064733 -2.4685106408 H 1.0 -1.2285064733 1.2285064733 -2.4685106408 H 1.0 1.2285064733 1.2285064733 2.4685106408 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 C 2 C 3 H 4 H 5 H 1 C 0.0000000 1.4973854 * 2.2512586 * 1.0752475 * 1.0752475 * 2 C 1.4973854 * 0.0000000 1.0752475 * 2.2512586 * 2.2512586 * 3 H 2.2512586 * 1.0752475 * 0.0000000 2.9182142 * 2.9182142 * 4 H 1.0752475 * 2.2512586 * 2.9182142 * 0.0000000 1.8387539 * 5 H 1.0752475 * 2.2512586 * 2.9182142 * 1.8387539 * 0.0000000 6 H 2.2512586 * 1.0752475 * 1.8387539 * 2.9182142 * 2.9182142 * 6 H 1 C 2.2512586 * 2 C 1.0752475 * 3 H 1.8387539 * 4 H 2.9182142 * 5 H 2.9182142 * 6 H 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 5 S 1 3047.5248800 0.001834737132 5 S 2 457.3695180 0.014037322813 5 S 3 103.9486850 0.068842622264 5 S 4 29.2101553 0.232184443216 5 S 5 9.2866630 0.467941348435 5 S 6 3.1639270 0.362311985337 6 L 7 7.8682723 -0.119332419775 0.068999066591 6 L 8 1.8812885 -0.160854151696 0.316423960957 6 L 9 0.5442493 1.143456437840 0.744308290898 7 L 10 0.1687145 1.000000000000 1.000000000000 8 D 11 0.8000000 1.000000000000 H 15 S 12 18.7311370 0.033494604338 15 S 13 2.8253944 0.234726953484 15 S 14 0.6401217 0.813757326146 16 S 15 0.1612778 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 38 NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS. THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER. NUMBER OF ELECTRONS = 16 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 8 NUMBER OF OCCUPIED ORBITALS (BETA ) = 8 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 31.4762283844 $CONTRL OPTIONS --------------- SCFTYP=MCSCF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE 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= 5 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 5000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 6000000 WORDS. TIMLIM= 2.00 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= T ------------------------------------------ THE POINT GROUP IS DND, NAXIS= 2, ORDER= 8 ------------------------------------------ -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY -- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 36 DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 9 B2 = 9 B1 = 1 A2 = 1 E = 8 ..... DONE SETTING UP THE RUN ..... 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% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 2 VIBSIZ= 0.01000 RDHESS= F PURIFY= F PRTIFC= F VIBANL= T DECOMP= F PROJCT= F SCLFAC= 1.00000 PRTSCN= F NPRT = 0 PULCOR= F NPUN = 0 REDOVB= T THERMOCHEMISTRY WILL BE PRINTED FOR 1 TEMPERATURES: 298.15000 ------------------------------ CPHF RESPONSE SOLUTION OPTIONS ------------------------------ POLAR = F NWORD = 0 CPHF =MO ******************** 1 ELECTRON INTEGRALS ******************** TIME TO DO DIPOLE INTEGRALS= 0.01 ...... 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 66.67% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 36 NORDER= 1 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE. STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX NUMBER OF CARTESIAN ATOMIC ORBITALS= 38 NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 2 NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0 TOTAL NUMBER OF MOS IN VARIATION SPACE= 36 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 8 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 1=A1 2=B2 3=B2 4=E 5=E 6=A1 7=A1 8=E 9=E 10=B2 11=A1 12=B2 13=E 14=E 15=A1 16=E 17=E 18=B2 19=E 20=E 21=A1 22=E 23=E 24=B2 25=B2 26=A1 27=B1 28=A2 29=E 30=E 31=A1 32=B2 33=A1 34=E 35=E 36=B2 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 75.00% ---------------------- 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 90532 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 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 = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5594 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12128 II,JST,KST,LST = 9 1 1 1 NREC = 2 INTLOC =13693 II,JST,KST,LST = 10 1 1 1 NREC = 3 INTLOC =13590 II,JST,KST,LST = 11 1 1 1 NREC = 4 INTLOC =14986 II,JST,KST,LST = 12 1 1 1 NREC = 6 INTLOC = 2803 II,JST,KST,LST = 13 1 1 1 NREC = 7 INTLOC = 7292 II,JST,KST,LST = 14 1 1 1 NREC = 8 INTLOC =13358 II,JST,KST,LST = 15 1 1 1 NREC = 10 INTLOC = 6240 II,JST,KST,LST = 16 1 1 1 NREC = 12 INTLOC = 1034 SCHWARZ INEQUALITY TEST SKIPPED 35 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 192848 13 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 81.82% ----------------- MCSCF CALCULATION ----------------- ----- NUCLEAR ENERGY ----- = 31.4762283844 -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE POINT GROUP = C1 THE STATE SYMMETRY = A NUMBER OF CORE ORBITALS = 6 NUMBER OF ACTIVE ORBITALS = 4 NUMBER OF ALPHA ELECTRONS = 8 ( 2 ACTIVE) NUMBER OF BETA ELECTRONS = 8 ( 2 ACTIVE) NUMBER OF OCCUPIED ORBITALS = 10 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 6 CORE, 4 ACTIVE ARE CORE= A A A A A A ACTIVE= A A A A OPENING FILE DAFL30 WITH 81 LOGICAL RECORDS OF 1444 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 = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 TOTAL NUMBER OF MOLECULAR ORBITALS = 36 TOTAL NUMBER OF ATOMIC ORBITALS = 36 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 183748 NUMBER OF WORDS AVAILABLE = 1000000 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 31.47622838 ----- FROZEN CORE ENERGY = -104.40396781 ... SYMMETRY ... CPU = 0.00 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.01 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 4988 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 19 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 78.57% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A IN POINT GROUP C1 WITH SZ= 0.0 IS 36 WHICH INCLUDES 20 CSFS WITH S= 0.0 WHICH INCLUDES 15 CSFS WITH S= 1.0 WHICH INCLUDES 1 CSFS WITH S= 2.0 THE DETERMINANT FULL CI REQUIRES 171805 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -77.9636577065 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA |BETA | COEFFICIENT ------|------|------------ 1100 | 1100 | 0.7045211 1010 | 1010 | -0.7045211 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 73.33% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30260 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -77.9636577065 WEIGHT= 1.00000 S= 0.00 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 18 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 = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 73.33% -------------------------------------- APPROXIMATE SECOND-ORDER MCSCF PROGRAM -------------------------------------- PROGRAM WRITTEN BY G.CHABAN, A.MARQUEZ, AND M.DUPUIS NUMBER OF WORDS NEEDED = 46768 NUMBER AVAILABLE = 1000000 ----- GAMMA(IJKL)*(PQ|KL) PRODUCTS ----- CPU TIME = 0.000 ----- ORBITAL SYMMETRY ----- CPU TIME = 0.000 ----- FOCK OPERATORS CONSTRUCTION ----- CPU TIME = 0.000 MICIT = 1 ASYMM = 0.009379 ROTMAX = 0.120020 ----- EFFECTIVE FOCK + ROTATE ORBS ----- CPU TIME = 0.010 ..... DONE WITH CASSCF ORBITAL UPDATE ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 75.00% ITER TOTAL ENERGY DEL(E) LAGRANGIAN ASYMMETRY SQCDF MICIT DAMP 1 -77.963657707 -0.963657707 0.009379 7 6 1.200E-01 1 0.0000 ----------START APPROXIMATE SECOND ORDER MCSCF---------- 2 -77.965317657 -0.001659951 0.006561 34 8 2.142E-01 1 0.0000 3 -77.971008696 -0.005691039 0.006360 31 7 1.509E-01 1 0.0000 4 -77.972878221 -0.001869525 0.004447 24 10 9.389E-02 1 0.0000 5 -77.974610818 -0.001732597 0.007620 15 7 3.304E-02 1 0.0000 6 -77.975119726 -0.000508908 0.003855 33 7 9.802E-03 1 0.0000 7 -77.975255142 -0.000135416 0.001553 7 6 5.736E-03 1 0.0000 8 -77.975308163 -0.000053021 0.000911 15 7 1.422E-03 1 0.0000 9 -77.975353894 -0.000045732 0.000585 15 7 7.740E-05 1 0.0000 10 -77.975355984 -0.000002089 0.000183 15 7 1.281E-05 1 0.0000 11 -77.975356330 -0.000000346 0.000088 15 7 9.056E-07 1 0.0000 12 -77.975356374 -0.000000044 0.000035 11 7 1.411E-07 1 0.0000 13 -77.975356384 -0.000000010 0.000010 11 7 1.563E-08 1 0.0000 14 -77.975356384 -0.000000001 0.000005 15 7 2.192E-09 1 0.0000 -------------------- LAGRANGIAN CONVERGED -------------------- FINAL MCSCF ENERGY IS -77.9753563843 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=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -77.9753563843 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA |BETA | COEFFICIENT ------|------|------------ 1010 | 1010 | 0.7014968 1100 | 1100 | -0.7014968 0011 | 0011 | -0.0590975 0101 | 0101 | 0.0590975 0110 | 1001 | 0.0542201 1001 | 0110 | 0.0542201 DENSITY MATRIX OVER ACTIVE MO-S 1 2 3 4 1 1.9772105 2 0.0000000 1.0000000 3 0.0000000 0.0000000 1.0000000 4 0.0000000 0.0000000 0.0000000 0.0227895 FORMING THE "STANDARD FOCK OPERATOR" USING INTEGRALS FROM DISK... 6 FILLED, 4 ACTIVE, AND 26 VIRTUAL ORBITALS WILL BE CANONICALIZED ---------------------- MCSCF NATURAL ORBITALS ---------------------- 1 2 3 4 5 -13.5696 -13.5683 -2.2856 -2.2386 -2.0873 B2 A1 B2 A1 E 1 C 1 S 0.704920 0.705935 -0.121608 0.102527 0.000000 2 C 1 S 0.016339 0.013593 0.243137 -0.202862 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.193351 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.246096 5 C 1 Z 0.000900 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0.059553 38 H 6 S 0.130324 -0.059683 -0.071244 -0.071244 0.104478 ------------------------ MCSCF OPTIMIZED ORBITALS ------------------------ 1 2 3 4 5 -13.5696 -13.5683 -2.2856 -2.2386 -2.0873 B2 A1 B2 A1 E 1 C 1 S 0.704920 0.705935 -0.121608 0.102527 0.000000 2 C 1 S 0.016339 0.013593 0.243137 -0.202862 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.193351 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.246096 5 C 1 Z 0.000900 -0.002967 -0.151854 0.207927 0.000000 6 C 1 S -0.012037 -0.010126 0.258189 -0.176595 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.106957 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.106907 9 C 1 Z -0.001399 -0.000077 -0.051897 0.108866 0.000000 10 C 1 XX -0.000269 0.000229 0.003279 -0.001071 0.000000 11 C 1 YY -0.000269 0.000229 0.003279 -0.001071 0.000000 12 C 1 ZZ 0.000537 -0.000458 -0.006559 0.002142 0.000000 13 C 1 XY -0.000085 -0.000212 -0.019171 0.018284 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.020672 15 C 1 YZ 0.000000 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-0.005506 2 C 1 S -0.660503 -1.187328 0.000000 0.000000 -0.890254 3 C 1 X 0.000000 0.000000 0.260716 -0.232010 0.000000 4 C 1 Y 0.000000 0.000000 -0.232010 0.260716 0.000000 5 C 1 Z 0.152186 -0.170145 0.000000 0.000000 0.310663 6 C 1 S 1.474660 3.653211 0.000000 0.000000 2.426314 7 C 1 X 0.000000 0.000000 -1.218086 0.873604 0.000000 8 C 1 Y 0.000000 0.000000 0.873604 -1.218086 0.000000 9 C 1 Z -0.723800 1.682509 0.000000 0.000000 -0.450439 10 C 1 XX -0.024890 0.041161 0.000000 0.000000 0.012621 11 C 1 YY -0.024890 0.041161 0.000000 0.000000 0.012621 12 C 1 ZZ 0.049780 -0.082321 0.000000 0.000000 -0.025241 13 C 1 XY 0.221524 0.251613 0.000000 0.000000 -0.172570 14 C 1 XZ 0.000000 0.000000 0.106647 -0.271571 0.000000 15 C 1 YZ 0.000000 0.000000 -0.271571 0.106647 0.000000 16 C 2 S -0.022067 0.043116 0.000000 0.000000 0.005506 17 C 2 S -0.660503 1.187328 0.000000 0.000000 0.890254 18 C 2 X 0.000000 0.000000 -0.260716 -0.232010 0.000000 19 C 2 Y 0.000000 0.000000 -0.232010 -0.260716 0.000000 20 C 2 Z -0.152186 -0.170145 0.000000 0.000000 0.310663 21 C 2 S 1.474660 -3.653211 0.000000 0.000000 -2.426314 22 C 2 X 0.000000 0.000000 1.218086 0.873604 0.000000 23 C 2 Y 0.000000 0.000000 0.873604 1.218086 0.000000 24 C 2 Z 0.723800 1.682509 0.000000 0.000000 -0.450439 25 C 2 XX -0.024890 -0.041161 0.000000 0.000000 -0.012621 26 C 2 YY -0.024890 -0.041161 0.000000 0.000000 -0.012621 27 C 2 ZZ 0.049780 0.082321 0.000000 0.000000 0.025241 28 C 2 XY -0.221524 0.251613 0.000000 0.000000 -0.172570 29 C 2 XZ 0.000000 0.000000 0.106647 0.271571 0.000000 30 C 2 YZ 0.000000 0.000000 0.271571 0.106647 0.000000 31 H 3 S -0.365235 0.234275 -0.316778 -0.316778 -0.379842 32 H 3 S -0.328045 -0.027641 1.482000 1.482000 1.209604 33 H 4 S -0.365235 -0.234275 -0.316778 0.316778 0.379842 34 H 4 S -0.328045 0.027641 1.482000 -1.482000 -1.209604 35 H 5 S -0.365235 -0.234275 0.316778 -0.316778 0.379842 36 H 5 S -0.328045 0.027641 -1.482000 1.482000 -1.209604 37 H 6 S -0.365235 0.234275 0.316778 0.316778 -0.379842 38 H 6 S -0.328045 -0.027641 -1.482000 -1.482000 1.209604 26 27 28 29 30 -0.0509 0.0319 0.2408 0.3123 0.3546 A1 B1 A2 A1 E 1 C 1 S -0.005351 0.000000 0.000000 0.000779 0.000000 2 C 1 S -0.980719 0.000000 0.000000 -0.514698 0.000000 3 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.076915 4 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.130229 5 C 1 Z 0.296201 0.000000 0.000000 -0.386616 0.000000 6 C 1 S 2.425516 0.000000 0.000000 0.415912 0.000000 7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.962632 8 C 1 Y 0.000000 0.000000 0.000000 0.000000 -0.312965 9 C 1 Z -0.820590 0.000000 0.000000 0.351595 0.000000 10 C 1 XX 0.048184 0.600293 0.625212 -0.313456 0.000000 11 C 1 YY 0.048184 -0.600293 -0.625212 -0.313456 0.000000 12 C 1 ZZ -0.096367 0.000000 0.000000 0.626913 0.000000 13 C 1 XY -0.161057 0.000000 0.000000 -0.136497 0.000000 14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.384976 15 C 1 YZ 0.000000 0.000000 0.000000 0.000000 0.511794 16 C 2 S -0.005351 0.000000 0.000000 0.000779 0.000000 17 C 2 S -0.980719 0.000000 0.000000 -0.514698 0.000000 18 C 2 X 0.000000 0.000000 0.000000 0.000000 0.076915 19 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.130229 20 C 2 Z -0.296201 0.000000 0.000000 0.386616 0.000000 21 C 2 S 2.425516 0.000000 0.000000 0.415912 0.000000 22 C 2 X 0.000000 0.000000 0.000000 0.000000 -0.962632 23 C 2 Y 0.000000 0.000000 0.000000 0.000000 -0.312965 24 C 2 Z 0.820590 0.000000 0.000000 -0.351595 0.000000 25 C 2 XX 0.048184 0.600293 -0.625212 -0.313456 0.000000 26 C 2 YY 0.048184 -0.600293 0.625212 -0.313456 0.000000 27 C 2 ZZ -0.096367 0.000000 0.000000 0.626913 0.000000 28 C 2 XY 0.161057 0.000000 0.000000 0.136497 0.000000 29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.384976 30 C 2 YZ 0.000000 0.000000 0.000000 0.000000 -0.511794 31 H 3 S 0.334142 0.000000 0.000000 0.021209 -0.401403 32 H 3 S -1.300224 0.000000 0.000000 -0.124058 -0.200299 33 H 4 S 0.334142 0.000000 0.000000 0.021209 -0.401403 34 H 4 S -1.300224 0.000000 0.000000 -0.124058 -0.200299 35 H 5 S 0.334142 0.000000 0.000000 0.021209 0.401403 36 H 5 S -1.300224 0.000000 0.000000 -0.124058 0.200299 37 H 6 S 0.334142 0.000000 0.000000 0.021209 0.401403 38 H 6 S -1.300224 0.000000 0.000000 -0.124058 0.200299 31 32 33 34 35 0.3546 0.5944 0.7807 0.9883 0.9883 E B2 A1 E E 1 C 1 S 0.000000 -0.058873 0.032237 0.000000 0.000000 2 C 1 S 0.000000 -0.341637 -0.051246 0.000000 0.000000 3 C 1 X -0.130229 0.000000 0.000000 0.150127 -0.101548 4 C 1 Y -0.076915 0.000000 0.000000 -0.101548 0.150127 5 C 1 Z 0.000000 -0.057537 -0.011865 0.000000 0.000000 6 C 1 S 0.000000 1.340267 -0.383444 0.000000 0.000000 7 C 1 X -0.312965 0.000000 0.000000 0.102430 -0.105052 8 C 1 Y 0.962632 0.000000 0.000000 -0.105052 0.102430 9 C 1 Z 0.000000 0.019133 0.361846 0.000000 0.000000 10 C 1 XX 0.000000 0.031335 -0.056815 0.000000 0.000000 11 C 1 YY 0.000000 0.031335 -0.056815 0.000000 0.000000 12 C 1 ZZ 0.000000 -0.062669 0.113629 0.000000 0.000000 13 C 1 XY 0.000000 -0.673413 0.733054 0.000000 0.000000 14 C 1 XZ 0.511794 0.000000 0.000000 -0.303714 0.755139 15 C 1 YZ 0.384976 0.000000 0.000000 0.755139 -0.303714 16 C 2 S 0.000000 0.058873 0.032237 0.000000 0.000000 17 C 2 S 0.000000 0.341637 -0.051246 0.000000 0.000000 18 C 2 X -0.130229 0.000000 0.000000 0.150127 0.101548 19 C 2 Y 0.076915 0.000000 0.000000 0.101548 0.150127 20 C 2 Z 0.000000 -0.057537 0.011865 0.000000 0.000000 21 C 2 S 0.000000 -1.340267 -0.383444 0.000000 0.000000 22 C 2 X -0.312965 0.000000 0.000000 0.102430 0.105052 23 C 2 Y -0.962632 0.000000 0.000000 0.105052 0.102430 24 C 2 Z 0.000000 0.019133 -0.361846 0.000000 0.000000 25 C 2 XX 0.000000 -0.031335 -0.056815 0.000000 0.000000 26 C 2 YY 0.000000 -0.031335 -0.056815 0.000000 0.000000 27 C 2 ZZ 0.000000 0.062669 0.113629 0.000000 0.000000 28 C 2 XY 0.000000 -0.673413 -0.733054 0.000000 0.000000 29 C 2 XZ -0.511794 0.000000 0.000000 0.303714 0.755139 30 C 2 YZ 0.384976 0.000000 0.000000 0.755139 0.303714 31 H 3 S -0.401403 0.566453 0.519254 0.530208 0.530208 32 H 3 S -0.200299 0.064449 -0.043797 -0.195369 -0.195369 33 H 4 S 0.401403 -0.566453 0.519254 -0.530208 0.530208 34 H 4 S 0.200299 -0.064449 -0.043797 0.195369 -0.195369 35 H 5 S -0.401403 -0.566453 0.519254 0.530208 -0.530208 36 H 5 S -0.200299 -0.064449 -0.043797 -0.195369 0.195369 37 H 6 S 0.401403 0.566453 0.519254 -0.530208 -0.530208 38 H 6 S 0.200299 0.064449 -0.043797 0.195369 0.195369 36 1.0885 B2 1 C 1 S -0.074575 2 C 1 S -0.282799 3 C 1 X 0.000000 4 C 1 Y 0.000000 5 C 1 Z 0.264651 6 C 1 S 2.459317 7 C 1 X 0.000000 8 C 1 Y 0.000000 9 C 1 Z 1.540280 10 C 1 XX -0.505286 11 C 1 YY -0.505286 12 C 1 ZZ 1.010572 13 C 1 XY -0.026713 14 C 1 XZ 0.000000 15 C 1 YZ 0.000000 16 C 2 S 0.074575 17 C 2 S 0.282799 18 C 2 X 0.000000 19 C 2 Y 0.000000 20 C 2 Z 0.264651 21 C 2 S -2.459317 22 C 2 X 0.000000 23 C 2 Y 0.000000 24 C 2 Z 1.540280 25 C 2 XX 0.505286 26 C 2 YY 0.505286 27 C 2 ZZ -1.010572 28 C 2 XY -0.026713 29 C 2 XZ 0.000000 30 C 2 YZ 0.000000 31 H 3 S 0.028573 32 H 3 S -0.044620 33 H 4 S -0.028573 34 H 4 S 0.044620 35 H 5 S -0.028573 36 H 5 S 0.044620 37 H 6 S 0.028573 38 H 6 S -0.044620 THIS RUN IS GOING TO SOLVE THE CP-MC-HF RESPONSE EQUATIONS, USING CANONICAL ACTIVE ORBITALS TO IMPROVE THEIR CONVERGENCE. ROTATION OF THE ACTIVE ORBITALS REQUIRES REGENERATION OF THE CI STATES, THE 1 PARTICLE DENSITY, AND THE 2 PARTICLE DENSITY OVER THE NEW ACTIVE ORBITALS. AWAY WE GO... ------------------------------ CASSCF INTEGRAL TRANSFORMATION ------------------------------ AO INTEGRALS WILL BE READ IN FROM DISK... NUMBER OF CORE MOLECULAR ORBITALS = 6 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 TOTAL NUMBER OF MOLECULAR ORBITALS = 36 TOTAL NUMBER OF ATOMIC ORBITALS = 36 ----- CHOOSING THREE STEPS TRANSFORMATION ----- NUMBER OF WORDS USED = 183748 NUMBER OF WORDS AVAILABLE = 960139 NUMBER OF PASSES = 1 ----- NUCLEAR REPULSION ENERGY = 31.47622838 ----- FROZEN CORE ENERGY = -104.43629196 ... SYMMETRY ... CPU = 0.01 ... (PQ|RS) -> (PQ|KL) ... CPU = 0.01 ... (PQ|KL) -> (IJ|KL) ... CPU = 0.00 NUMBER OF (PQ|KL) INTEGRALS WRITTEN 4988 NUMBER OF (IJ|KL) INTEGRALS WRITTEN 19 ..... END OF CAS INTEGRAL TRANSFORMATION ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 72.88% -------------------------------------------------- AMES LABORATORY DETERMINANTAL FULL CI PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- THE NUMBER OF DETERMINANTS HAVING SPACE SYMMETRY A IN POINT GROUP C1 WITH SZ= 0.0 IS 36 WHICH INCLUDES 20 CSFS WITH S= 0.0 WHICH INCLUDES 15 CSFS WITH S= 1.0 WHICH INCLUDES 1 CSFS WITH S= 2.0 THE DETERMINANT FULL CI REQUIRES 171805 WORDS SMALL CI MATRIX, JUST USING INCORE DIAGONALIZATION... CI EIGENVECTORS WILL BE LABELED IN GROUP=C1 PRINTING CI COEFFICIENTS LARGER THAN 0.050000 STATE 1 ENERGY= -77.9753563844 S= 0.00 SZ= 0.00 SPACE SYM=A ALPHA |BETA | COEFFICIENT ------|------|------------ 1010 | 1010 | 0.7014969 1100 | 1100 | -0.7014969 0011 | 0011 | -0.0590971 0101 | 0101 | 0.0590971 0110 | 1001 | -0.0542193 1001 | 0110 | -0.0542193 ..... DONE WITH DETERMINANT CI COMPUTATION ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 72.88% -------------------------------------------------- ONE AND TWO PARTICLE DENSITY MATRIX COMPUTATION PROGRAM WRITTEN BY JOE IVANIC AND KLAUS RUEDENBERG -------------------------------------------------- 30260 WORDS WILL BE USED TO FORM THE DENSITIES THE DENSITIES ARE STATE AVERAGED OVER 1 ROOT(S) STATE= 1 ENERGY= -77.9753563844 WEIGHT= 1.00000 S= 0.00 SIEVING THE A SYMMETRY NONZERO DENSITY ELEMENTS IN GROUP C1 18 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 = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 71.67% .....DONE WITH MCSCF ITERATIONS..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 71.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE MCSCF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -166.3028122653 TWO ELECTRON ENERGY = 56.8512274967 NUCLEAR REPULSION ENERGY = 31.4762283844 ------------------ TOTAL ENERGY = -77.9753563843 ELECTRON-ELECTRON POTENTIAL ENERGY = 56.8512274967 NUCLEUS-ELECTRON POTENTIAL ENERGY = -244.3653928316 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 31.4762283844 ------------------ TOTAL POTENTIAL ENERGY = -156.0379369506 TOTAL KINETIC ENERGY = 78.0625805663 VIRIAL RATIO (V/T) = 1.9988826377 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999742 0.999308 0.646719 0.590208 0.554506 2 0.999742 0.999308 0.646719 0.590208 0.554506 3 0.000129 0.000346 0.176640 0.204896 0.222747 4 0.000129 0.000346 0.176640 0.204896 0.222747 5 0.000129 0.000346 0.176640 0.204896 0.222747 6 0.000129 0.000346 0.176640 0.204896 0.222747 6 7 8 9 10 2.000000 1.977210 1.000000 1.000000 0.022790 1 0.554506 1.022305 0.488483 0.488483 0.011013 2 0.554506 1.022305 0.488483 0.488483 0.011013 3 0.222747 -0.016850 0.005758 0.005758 0.000191 4 0.222747 -0.016850 0.005758 0.005758 0.000191 5 0.222747 -0.016850 0.005758 0.005758 0.000191 6 0.222747 -0.016850 0.005758 0.005758 0.000191 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 1.99744 1.98195 2 C 1 S 0.66830 0.36430 3 C 1 X 0.63109 0.58830 4 C 1 Y 0.63109 0.58830 5 C 1 Z 0.69534 0.62162 6 C 1 S 0.63713 0.35815 7 C 1 X 0.40219 0.46471 8 C 1 Y 0.40219 0.46471 9 C 1 Z 0.25613 0.40073 10 C 1 XX 0.00785 0.13767 11 C 1 YY 0.00000 0.13767 12 C 1 ZZ 0.00710 0.17295 13 C 1 XY 0.00970 0.00931 14 C 1 XZ 0.00970 0.01803 15 C 1 YZ 0.00000 0.01803 16 C 2 S 1.99744 1.98195 17 C 2 S 0.66830 0.36430 18 C 2 X 0.63109 0.58830 19 C 2 Y 0.63109 0.58830 20 C 2 Z 0.69534 0.62162 21 C 2 S 0.63713 0.35815 22 C 2 X 0.40219 0.46471 23 C 2 Y 0.40219 0.46471 24 C 2 Z 0.25613 0.40073 25 C 2 XX 0.00785 0.13767 26 C 2 YY 0.00000 0.13767 27 C 2 ZZ 0.00710 0.17295 28 C 2 XY 0.00970 0.00931 29 C 2 XZ 0.00970 0.01803 30 C 2 YZ 0.00000 0.01803 31 H 3 S 0.52488 0.48072 32 H 3 S 0.29749 0.35606 33 H 4 S 0.52488 0.48072 34 H 4 S 0.29749 0.35606 35 H 5 S 0.52488 0.48072 36 H 5 S 0.29749 0.35606 37 H 6 S 0.52488 0.48072 38 H 6 S 0.29749 0.35606 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 5.3456187 2 0.3097308 5.3456187 3 -0.0398335 0.3897953 0.5024523 4 0.3897953 -0.0398335 0.0011769 0.5024523 5 0.3897953 -0.0398335 0.0011769 -0.0324044 0.5024523 6 -0.0398335 0.3897953 -0.0324044 0.0011769 0.0011769 6 6 0.5024523 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.355273 -0.355273 6.326426 -0.326426 2 C 6.355273 -0.355273 6.326426 -0.326426 3 H 0.822364 0.177636 0.836787 0.163213 4 H 0.822364 0.177636 0.836787 0.163213 5 H 0.822364 0.177636 0.836787 0.163213 6 H 0.822364 0.177636 0.836787 0.163213 MULLIKEN SPHERICAL HARMONIC POPULATIONS ATOM S P D F G H I TOTAL 1 C 3.30 3.02 0.03 0.00 0.00 0.00 0.00 6.36 2 C 3.30 3.02 0.03 0.00 0.00 0.00 0.00 6.36 3 H 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.82 4 H 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.82 5 H 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.82 6 H 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.82 --------------------- 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 0.000000 0.000000 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 72.13% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 10 TOTAL NUMBER OF MOLECULAR ORBITALS = 36 TOTAL NUMBER OF ATOMIC ORBITALS = 38 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 1 MWORDS CREATING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS DDI: Creating Array [0] - 1444 x 55 = 79420 words. CREATING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS DDI: Creating Array [1] - 26 x 550 = 14300 words. CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS DDI: Creating Array [2] - 55 x 55 = 3025 words. CREATING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS DDI: Creating Array [3] - 741 x 55 = 40755 words. FOR 1 PROCESSORS, THE REPLICATED MEMORY NEEDED IS 77856 WORDS. SCHWARZ INEQUALITY OVERHEAD: 741 INTEGRALS, T= 0.00 DIRECT 4-INDEX TRANSFORMATION SCHWARZ INEQUALITY TEST SKIPPED 65 INTEGRAL BLOCKS ... END OF INTEGRAL TRANSFORMATION ... CPU 0: STEP CPU TIME= 0.20 TOTAL CPU TIME= 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 78.05% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... CPU 0: STEP CPU TIME= 0.04 TOTAL CPU TIME= 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 79.07% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 137339 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 9 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 9173 CPU 0: STEP CPU TIME= 2.98 TOTAL CPU TIME= 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.31% ...... END OF 2-ELECTRON GRAD+HESS+LAGDER ...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.06% DDI: Creating Array [4] - 1 x 1 = 1 words. DDI: Creating Array [5] - 1 x 1 = 1 words. DDI: Creating Array [6] - 1 x 1 = 1 words. DDI: Creating Array [7] - 1 x 1 = 1 words. ------------------------------------------------- COUPLED-PERTURBED MULTICONFIGURATION HARTREE-FOCK ------------------------------------------------- SETTING UP RIGHT-HAND SIDE OF CPMCHF EQUATIONS. # OF WORDS REQUIRED = 116655 # OF WORDS AVAILABLE = 1000000 NOTE THAT THE CP-MCHF DISTRIBUTED MEMORY REQUIREMENTS ARE JUST THE MEMORY NEEDED TO STORE TRANSFORMED INTEGRAL CLASSES (ALLOCATED ABOVE). COMPUTING HESSIAN OF STATE WITH E= -77.9753563844 S= 0.0 MASTER NODE HAS FINISHED WITH (OO|OO) INTEGRALS, T= 0.0 MASTER NODE HAS FINISHED WITH (VO|OO) INTEGRALS, T= 0.0 MASTER NODE HAS FINISHED WITH (VV|OO) INTEGRALS, T= 0.0 MASTER NODE HAS FINISHED WITH (VO|VO) INTEGRALS, T= 0.0 FINISHED SETTING UP RIGHT-HAND SIDE. CPU 0: STEP CPU TIME= 0.03 TOTAL CPU TIME= 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 94.86% CALCULATING MCSCF ELECTRONIC HESSIAN ON THE FLY. # OF ORBITAL ROTATIONS = 284 LENGTH OF DET. EXPANSION = 36 SOLVING CPMCHF EQUATIONS - ESSENTIAL MEMORY. # OF WORDS REQUIRED = 87065 # OF WORDS AVAILABLE = 1000000 SOLVING FOR 6 NUCLEAR RESPONSES AND 0 ELECTRIC FIELD RESPONSES PRECONDITIONED CONJUGATE GRADIENT SOLVER CONV. TOLERANCE=1.00E-07 ITER RESPONSE ERROR IMPROVED ORB-ORB CI-ORB 1 1.00798E+00 6 0.0 0.0 DUE TO LARGE RES. NORM, GUESS SET TO 0 VECTOR. 1 1.66667E-01 6 0.0 0.0 2 1.66389E-01 6 0.0 0.0 3 8.05686E-01 6 0.0 0.0 4 1.65605E-01 6 0.0 0.0 5 1.43706E-01 6 0.0 0.0 6 5.73849E-02 6 0.0 0.0 7 4.52280E-02 6 0.0 0.0 8 1.86276E-02 6 0.0 0.0 9 5.87067E-03 6 0.0 0.0 10 2.36404E-03 6 0.0 0.0 11 5.32720E-04 6 0.0 0.0 12 1.85487E-04 6 0.0 0.0 13 1.01822E-04 6 0.0 0.0 14 2.22097E-05 6 0.0 0.0 15 8.96558E-06 4 0.0 0.0 16 2.70552E-06 3 0.0 0.0 17 1.08177E-06 3 0.0 0.0 18 4.02315E-07 3 0.0 0.0 19 2.60677E-07 3 0.0 0.0 20 3.52551E-07 2 0.0 0.0 21 3.66153E-07 1 0.0 0.0 22 3.13765E-07 1 0.0 0.0 23 2.28481E-07 1 0.0 0.0 24 1.07273E-07 1 0.0 0.0 25 3.68114E-08 0 0.0 0.0 RESET PDIRX AND RESIDUAL. 26 9.17012E-08 0 0.0 0.0 THE CPMCHF HAS CONVERGED AFTER 26 ITERATIONS. FREEING DISTRIBUTED STORAGE FOR [VIR VIR|OCC OCC] INTEGRALS FREEING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS FREEING DISTRIBUTED STORAGE FOR [VIR OCC|OCC OCC] INTEGRALS FREEING DISTRIBUTED STORAGE FOR [VIR OCC|VIR OCC] INTEGRALS ...... DONE WITH CPMCHF EQUATIONS ...... CPU 0: STEP CPU TIME= 0.56 TOTAL CPU TIME= 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 95.08% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 C 0.000000000 0.000000000 0.000011475 2 C 0.000000000 0.000000000 -0.000011475 3 H 0.000000807 0.000000807 0.000000513 4 H -0.000000807 0.000000807 -0.000000513 5 H 0.000000807 -0.000000807 -0.000000513 6 H -0.000000807 -0.000000807 0.000000513 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 C C X Y Z X Y Z 1 C X 0.339200-0.297661 0.000000-0.047679 0.000000 0.000000 Y-0.297661 0.339200 0.000000 0.000000-0.047679 0.000000 Z 0.000000 0.000000 0.569637 0.000000 0.000000-0.252417 2 C X-0.047679 0.000000 0.000000 0.339200 0.297661 0.000000 Y 0.000000-0.047679 0.000000 0.297661 0.339200 0.000000 Z 0.000000 0.000000-0.252417 0.000000 0.000000 0.569637 3 H X 0.004590 0.002630-0.000941-0.150350-0.146200 0.095807 Y 0.002630 0.004590-0.000941-0.146200-0.150350 0.095807 Z 0.014267 0.014267-0.012869 0.102815 0.102815-0.145740 4 H X-0.150350 0.146200 0.095807 0.004590-0.002630-0.000941 Y 0.146200-0.150350-0.095807-0.002630 0.004590 0.000941 Z 0.102815-0.102815-0.145740 0.014267-0.014267-0.012869 5 H X-0.150350 0.146200-0.095807 0.004590-0.002630 0.000941 Y 0.146200-0.150350 0.095807-0.002630 0.004590-0.000941 Z-0.102815 0.102815-0.145740-0.014267 0.014267-0.012869 6 H X 0.004590 0.002630 0.000941-0.150350-0.146200-0.095807 Y 0.002630 0.004590 0.000941-0.146200-0.150350-0.095807 Z-0.014267-0.014267-0.012869-0.102815-0.102815-0.145740 3 4 H H X Y Z X Y Z 3 H X 0.138795 0.169820-0.106190 0.016056 0.016064 0.000217 Y 0.169820 0.138795-0.106190-0.016064-0.016893-0.000146 Z-0.106190-0.106190 0.148751 0.000217 0.000146-0.002077 4 H X 0.016056-0.016064 0.000217 0.138795-0.169820-0.106190 Y 0.016064-0.016893 0.000146-0.169820 0.138795 0.106190 Z 0.000217-0.000146-0.002077-0.106190 0.106190 0.148751 5 H X-0.016893 0.016064 0.000146 0.007802 0.026250-0.011254 Y-0.016064 0.016056 0.000217 0.026250 0.007802 0.011254 Z-0.000146 0.000217-0.002077 0.011254-0.011254 0.014012 6 H X 0.007802-0.026250-0.011254-0.016893-0.016064 0.000146 Y-0.026250 0.007802-0.011254 0.016064 0.016056-0.000217 Z 0.011254 0.011254 0.014012-0.000146-0.000217-0.002077 5 6 H H X Y Z X Y Z 5 H X 0.138795-0.169820 0.106190 0.016056-0.016064-0.000217 Y-0.169820 0.138795-0.106190 0.016064-0.016893-0.000146 Z 0.106190-0.106190 0.148751-0.000217 0.000146-0.002077 6 H X 0.016056 0.016064-0.000217 0.138795 0.169820 0.106190 Y-0.016064-0.016893 0.000146 0.169820 0.138795 0.106190 Z-0.000217-0.000146-0.002077 0.106190 0.106190 0.148751 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z C D/DX -0.278075522 -1.506176527 0.000000000 D/DY -1.506177065 -0.278075723 0.000000000 D/DZ 0.000000000 0.000000000 0.626382888 C D/DX -0.278075522 1.506176527 0.000000000 D/DY 1.506177065 -0.278075723 0.000000000 D/DZ 0.000000000 0.000000000 0.626382888 H D/DX 0.139037610 -0.518111398 0.207344462 D/DY -0.518111618 0.139037496 0.207344382 D/DZ 0.173767560 0.173767657 -0.313190290 H D/DX 0.139037610 0.518111398 0.207344462 D/DY 0.518111618 0.139037496 -0.207344382 D/DZ 0.173767560 -0.173767657 -0.313190290 H D/DX 0.139037610 0.518111398 -0.207344462 D/DY 0.518111618 0.139037496 0.207344382 D/DZ -0.173767560 0.173767657 -0.313190290 H D/DX 0.139037610 -0.518111398 -0.207344462 D/DY -0.518111618 0.139037496 -0.207344382 D/DZ -0.173767560 -0.173767657 -0.313190290 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 C 12.00000 2 C 12.00000 3 H 1.00782 4 H 1.00782 5 H 1.00782 6 H 1.00782 * * * WARNING, MODE 1 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 7 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! MODES 2 TO 7 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... WATCH OUT!! THE COUNTING OF DEGENERATE MODES COUNTS INDIVIDUAL MODES, E.G. 2*E MEANS ONE (1) SET OF DEGENERATE E MODES --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 3*A1 3*B2 1*B1 1*A2 10*E EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 3*A1 2*B2 1*B1 0*A2 6*E FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 1847.32 I 4.00 4.00 2.96 0.02 SYMMETRY: B1 E E A2 E REDUCED MASS: 1.00782 2.28703 2.28703 1.00782 4.67173 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 0.00000 1 C X 0.00000000 0.15462676 0.03915062 0.00000000 0.18718003 Y 0.00000000 0.04107505 -0.15412672 0.00000000 0.02360540 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000008 2 C X 0.00000000 -0.15412672 -0.04107505 0.00000000 0.18739498 Y 0.00000000 -0.03915062 0.15462676 0.00000000 0.02525333 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000008 3 H X -0.35217818 -0.26904877 -0.07086193 0.35217818 0.18747559 Y 0.35217818 -0.06907641 0.26951271 -0.35217818 0.02586629 Z 0.00000000 -0.16887974 0.09921797 0.00000000 0.00080851 4 H X 0.35217818 0.26951271 0.06907641 0.35217818 0.18710075 Y 0.35217818 0.07086193 -0.26904877 0.35217818 0.02299261 Z 0.00000000 0.09921797 0.16887974 0.00000000 0.00062191 5 H X -0.35217818 0.26951271 0.06907641 -0.35217818 0.18710075 Y -0.35217818 0.07086193 -0.26904877 -0.35217818 0.02299261 Z 0.00000000 -0.09921797 -0.16887974 0.00000000 -0.00062206 6 H X 0.35217818 -0.26904877 -0.07086193 -0.35217818 0.18747559 Y -0.35217818 -0.06907641 0.26951271 0.35217818 0.02586629 Z 0.00000000 0.16887974 -0.09921797 0.00000000 -0.00080866 TRANS. SAYVETZ X 0.00000000 0.00693562 -0.02669218 0.00000000 5.24991484 Y 0.00000000 0.02669218 0.00693562 0.00000000 0.68478724 Z 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000216 TOTAL 0.00000000 0.02757854 0.02757853 0.00000000 5.29438754 ROT. SAYVETZ X 0.00000000 2.23084631 -8.58555152 0.00000000 -0.04581917 Y 0.00000000 -8.58555152 -2.23084631 0.00000000 0.00597655 Z 0.00000000 0.00000000 0.00000000 3.48830946 0.00000000 TOTAL 0.00000000 8.87064654 8.87064654 3.48830946 0.04620731 6 7 8 9 10 FREQUENCY: 0.02 0.03 319.86 319.86 1005.72 SYMMETRY: E B2 E E E REDUCED MASS: 4.67173 4.67189 1.23045 1.23045 1.27474 IR INTENSITY: 0.00000 0.00000 1.09748 1.09748 0.03816 1 C X -0.02525333 0.00000008 -0.01691026 -0.08912891 0.04365859 Y 0.18739498 0.00000001 -0.03242561 -0.08472602 0.06396800 Z 0.00000000 0.18887671 0.00000000 0.00000000 0.00000000 2 C X -0.02360540 0.00000008 -0.08472602 0.03242561 -0.07370493 Y 0.18718003 0.00000001 0.08912891 -0.01691026 -0.08728258 Z 0.00000000 0.18887671 0.00000000 0.00000000 0.00000000 3 H X -0.02299261 0.00000006 0.43523307 -0.06905255 0.16661227 Y 0.18710075 0.00000000 -0.40662973 0.16984798 0.16885626 Z 0.00062198 0.18887663 0.02693343 0.09491086 0.56594181 4 H X -0.02586629 0.00000006 0.16984798 0.40662973 0.01226680 Y 0.18747559 0.00000003 0.06905255 0.43523307 -0.03005431 Z -0.00080859 0.18887663 0.09491086 -0.02693343 0.07139651 5 H X -0.02586629 0.00000009 0.16984798 0.40662973 0.01226680 Y 0.18747559 -0.00000001 0.06905255 0.43523307 -0.03005431 Z 0.00080858 0.18887663 -0.09491086 0.02693343 -0.07139651 6 H X -0.02299261 0.00000010 0.43523307 -0.06905255 0.16661227 Y 0.18710075 0.00000003 -0.40662973 0.16984798 0.16885626 Z -0.00062199 0.18887663 -0.02693343 -0.09491086 -0.56594181 TRANS. SAYVETZ X -0.68478724 0.00000213 -0.00000374 -0.00000209 0.00000154 Y 5.24991484 0.00000039 0.00000209 -0.00000374 0.00000119 Z -0.00000011 5.29445937 0.00000000 0.00000000 0.00000000 TOTAL 5.29438754 5.29445937 0.00000429 0.00000429 0.00000194 ROT. SAYVETZ X 0.00597655 -0.00000002 0.00137547 0.00076738 0.00000339 Y 0.04581917 0.00000000 0.00076738 -0.00137547 -0.00000263 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.04620731 0.00000002 0.00157506 0.00157506 0.00000429 11 12 13 14 15 FREQUENCY: 1005.72 1082.29 1578.13 1605.68 3311.14 SYMMETRY: E A1 B2 A1 B2 REDUCED MASS: 1.27474 3.96826 1.11354 1.15689 1.04633 IR INTENSITY: 0.03816 0.00000 0.06954 0.00000 0.72642 1 C X 0.08728258 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.07370493 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 -0.18421323 -0.06571532 0.07655760 -0.04091151 2 C X -0.06396800 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.04365859 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.18421323 -0.06571532 -0.07655760 -0.04091151 3 H X 0.03005431 0.00897130 0.18612843 0.18930429 -0.29897437 Y 0.01226680 0.00897130 0.18612843 0.18930429 -0.29897437 Z 0.07139651 0.21417690 0.39123076 0.37615602 0.24356323 4 H X -0.16885626 -0.00897130 0.18612843 -0.18930429 -0.29897437 Y 0.16661227 0.00897130 -0.18612843 0.18930429 0.29897437 Z -0.56594181 -0.21417690 0.39123076 -0.37615602 0.24356323 5 H X -0.16885626 0.00897130 -0.18612843 0.18930429 0.29897437 Y 0.16661227 -0.00897130 0.18612843 -0.18930429 -0.29897437 Z 0.56594181 -0.21417690 0.39123076 -0.37615602 0.24356323 6 H X 0.03005431 -0.00897130 -0.18612843 -0.18930429 0.29897437 Y 0.01226680 -0.00897130 -0.18612843 -0.18930429 0.29897437 Z -0.07139651 0.21417690 0.39123076 0.37615602 0.24356323 TRANS. SAYVETZ X -0.00000119 0.00000000 0.00000000 0.00000000 0.00000000 Y 0.00000154 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000084 0.00000000 0.00000018 TOTAL 0.00000194 0.00000000 0.00000084 0.00000000 0.00000018 ROT. SAYVETZ X -0.00000263 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.00000339 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000429 0.00000000 0.00000000 0.00000000 0.00000000 16 17 18 FREQUENCY: 3315.27 3405.91 3405.91 SYMMETRY: A1 E E REDUCED MASS: 1.05106 1.11746 1.11746 IR INTENSITY: 0.00000 0.51733 0.51733 1 C X 0.00000000 0.04746822 0.04700598 Y 0.00000000 -0.04719374 -0.04728155 Z -0.04325607 0.00000000 0.00000000 2 C X 0.00000000 0.04728155 -0.04719374 Y 0.00000000 0.04700598 -0.04746822 Z 0.04325607 0.00000000 0.00000000 3 H X 0.29683812 -0.28147958 0.28450611 Y 0.29683812 -0.28338830 0.28260494 Z -0.24636120 0.24712868 -0.24811007 4 H X -0.29683812 -0.28260494 -0.28338830 Y 0.29683812 0.28450611 0.28147958 Z 0.24636120 0.24811007 0.24712868 5 H X 0.29683812 -0.28260494 -0.28338830 Y -0.29683812 0.28450611 0.28147958 Z 0.24636120 -0.24811007 -0.24712868 6 H X -0.29683812 -0.28147958 0.28450611 Y -0.29683812 -0.28338830 0.28260494 Z -0.24636120 -0.24712868 0.24811007 TRANS. SAYVETZ X 0.00000000 0.00000027 0.00000000 Y 0.00000000 0.00000000 -0.00000027 Z 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000027 0.00000027 ROT. SAYVETZ X 0.00000000 0.00000385 -0.00000001 Y 0.00000000 0.00000001 0.00000385 Z 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000385 0.00000385 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939). NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO SUM ON I M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K) MODE FREQ(CM**-1) SYMMETRY RED. MASS IR INTENS. 1 1847.321 B1 1.007825 0.000000 2 3.997 E 2.287031 0.000000 3 3.997 E 2.287031 0.000000 4 2.955 A2 1.007825 0.000000 5 0.019 E 4.671734 0.000000 6 0.019 E 4.671734 0.000000 7 0.032 B2 4.671885 0.000000 8 319.859 E 1.230450 1.097484 9 319.859 E 1.230450 1.097484 10 1005.716 E 1.274737 0.038159 11 1005.716 E 1.274737 0.038159 12 1082.288 A1 3.968256 0.000000 13 1578.130 B2 1.113544 0.069539 14 1605.681 A1 1.156893 0.000000 15 3311.135 B2 1.046326 0.726423 16 3315.268 A1 1.051060 0.000000 17 3405.911 E 1.117461 0.517329 18 3405.911 E 1.117461 0.517328 ------------------------------- THERMOCHEMISTRY AT T= 298.15 K ------------------------------- USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS. P= 1.01325E+05 PASCAL. ALL FREQUENCIES ARE SCALED BY 1.00000 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2) 12.16830 78.69051 78.69051 THE ROTATIONAL SYMMETRY NUMBER IS 4.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 148.17911 22.91367 22.91367 1 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.046373 HARTREE/MOLECULE 10177.736867 CM**-1/MOLECULE 29.099639 KCAL/MOL 121.752890 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 5.83336E+06 15.579103 ROT. 7.76817E+02 6.655205 VIB. 1.65307E+00 0.502633 TOT. 7.49080E+09 22.736942 E H G CV CP S KJ/MOL KJ/MOL KJ/MOL J/MOL-K J/MOL-K J/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 3.718 6.197 -38.620 12.472 20.786 150.317 ROT. 3.718 3.718 -16.498 12.472 12.472 67.806 VIB. 124.109 124.109 120.507 18.481 18.481 12.081 TOTAL 131.546 134.025 65.389 43.424 51.739 230.204 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 2355.911 J/MOL E H G CV CP S KCAL/MOL KCAL/MOL KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K ELEC. 0.000 0.000 0.000 0.000 0.000 0.000 TRANS. 0.889 1.481 -9.230 2.981 4.968 35.927 ROT. 0.889 0.889 -3.943 2.981 2.981 16.206 VIB. 29.663 29.663 28.802 4.417 4.417 2.887 TOTAL 31.440 32.033 15.628 10.379 12.366 55.020 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 563.076 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 94.87% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:30:00 2013 DDI: 1363656 bytes (1.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 4.134 + 0.129 = 4.264 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 42994 Jun 20 13:30 /mnt/disk2/nikita/scr/exam36.dat -rw-r--r-- 1 nikita 23681 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F05 -rw-r--r-- 1 nikita 2340208 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F08 -rw-r--r-- 1 nikita 5336 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F09 -rw-r--r-- 1 nikita 2355840 Jun 20 13:30 /mnt/disk2/nikita/scr/exam36.F10 -rw-r--r-- 1 nikita 320 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F12 -rw-r--r-- 1 nikita 50256 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F13 -rw-r--r-- 1 nikita 180464 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F15 -rw-r--r-- 1 nikita 208080 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F18 -rw-r--r-- 1 nikita 5328 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F19 -rw-r--r-- 1 nikita 82080 Jun 20 13:29 /mnt/disk2/nikita/scr/exam36.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:30:03 EDT 2013 0.273u 0.132s 0:07.88 5.0% 0+0k 0+0io 0pf+0w