----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:20 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 192662572 480336228 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 exam21.inp to your run's scratch directory... cp tests/standard/exam21.inp /mnt/disk2/nikita/scr/exam21.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam21 -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 exam21 ****************************************************** * 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 13:28:20 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 21. INPUT CARD>! Open shell two configuration SCF analytic hessian. INPUT CARD>! M.Duran, Y.Yamaguchi, H.F.Schaefer III INPUT CARD>! J.Phys.Chem. 1988, 92, 3070-3075. INPUT CARD>! Least motion insertion of CH into H2, which leads to INPUT CARD>! a 3rd order hypersaddle point on the 2-B-1 surface. INPUT CARD>! INPUT CARD>! Literature values are INPUT CARD>! FINAL E=-39.25104, C1=0.801, C2=-0.598 INPUT CARD>! FREQ= 4805i, 1793i, 1317i, 989, 2914, 3216 INPUT CARD>! mean POLARIZABILITY=2.05 INPUT CARD>! GAMESS obtains INPUT CARD>! FINAL E=-39.2510351247, C1=0.801141, C2=-0.598476 INPUT CARD>! FREQ= 4805.54i, 1793.00i, 1317.43i, INPUT CARD>! FREQ= 988.81, 2913.52, 3216.42 INPUT CARD>! INTENS= 4.54558, 0.09731, 0.00768 INPUT CARD>! mean POLARIZABILITY=2.04654 INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=GVB MULT=2 RUNTYP=HESSIAN $END INPUT CARD> $SYSTEM TIMLIM=1 $END INPUT CARD> $CPHF POLAR=.TRUE. $END INPUT CARD> $GUESS GUESS=MOREAD NORB=16 NORDER=1 IORDER(4)=6,4,5 $END INPUT CARD> $SCF NCO=3 NSETO=1 NO=1 NPAIR=1 CICOEF(1)=0.7,-0.7 $END INPUT CARD> $DATA INPUT CARD>Insertion of CH into H2...OS-TCSCF ansatz...DZ basis INPUT CARD>CNV 2 INPUT CARD> INPUT CARD>CARBON 6.0 0.0000000000 0.0000000000 -0.0001357549 INPUT CARD> S 6 INPUT CARD> 1 4232.61 0.002029 INPUT CARD> 2 634.882 0.015535 INPUT CARD> 3 146.097 0.075411 INPUT CARD> 4 42.4974 0.257121 INPUT CARD> 5 14.1892 0.596555 INPUT CARD> 6 1.9666 0.242517 INPUT CARD> S 1 INPUT CARD> 1 5.1477 1.0 INPUT CARD> S 1 INPUT CARD> 1 0.4962 1.0 INPUT CARD> S 1 INPUT CARD> 1 0.1533 1.0 INPUT CARD> P 4 INPUT CARD> 1 18.1557 0.018534 INPUT CARD> 2 3.9864 0.115442 INPUT CARD> 3 1.1429 0.386206 INPUT CARD> 4 0.3594 0.640089 INPUT CARD> P 1 INPUT CARD> 1 0.1146 1.0 INPUT CARD> INPUT CARD>HYDROGEN 1.0 0.0000000000 0.0000000000 1.0922959062 1000000 WORDS OF MEMORY AVAILABLE RUN TITLE --------- Insertion of CH into H2...OS-TCSCF ansatz...DZ basis THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z CARBON 6.0 0.0000000000 0.0000000000 -0.0002565396 HYDROGEN 1.0 0.0000000000 0.0000000000 2.0641399602 HYDROGEN 1.0 0.0000000000 -0.7846576065 -2.8015126274 HYDROGEN 1.0 0.0000000000 0.7846576065 -2.8015126274 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 CARB 2 HYDR 3 HYDR 4 HYDR 1 CARB 0.0000000 1.0924317 * 1.5394168 * 1.5394168 * 2 HYDR 1.0924317 * 0.0000000 2.6080581 * 2.6080581 * 3 HYDR 1.5394168 * 2.6080581 * 0.0000000 0.8304459 * 4 HYDR 1.5394168 * 2.6080581 * 0.8304459 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) CARBON 1 S 1 4232.6100000 0.002029000503 1 S 2 634.8820000 0.015535003853 1 S 3 146.0970000 0.075411018704 1 S 4 42.4974000 0.257121063774 1 S 5 14.1892000 0.596555147963 1 S 6 1.9666000 0.242517060151 2 S 7 5.1477000 1.000000000000 3 S 8 0.4962000 1.000000000000 4 S 9 0.1533000 1.000000000000 5 P 10 18.1557000 0.018534002568 5 P 11 3.9864000 0.115442015996 5 P 12 1.1429000 0.386206053514 5 P 13 0.3594000 0.640089088694 6 P 14 0.1146000 1.000000000000 HYDROGEN 7 S 15 19.2384000 0.032827991019 7 S 16 2.8987200 0.231203936751 7 S 17 0.6534720 0.817225776436 8 S 18 0.1775520 1.000000000000 HYDROGEN 11 S 19 19.2384000 0.032827991019 11 S 20 2.8987200 0.231203936751 11 S 21 0.6534720 0.817225776436 12 S 22 0.1775520 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 12 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 16 NUMBER OF ELECTRONS = 9 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 2 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 4 TOTAL NUMBER OF ATOMS = 4 THE NUCLEAR REPULSION ENERGY IS 8.0744618788 $CONTRL OPTIONS --------------- SCFTYP=GVB RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 2 ICHARG= 0 NZVAR = 0 COORD =UNIQUE PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 16 2 1 ************************* ROHF-GVB INPUT PARAMETERS ************************* NORB = 6 NCO = 3 NPAIR = 1 NSETO = 1 NO = 1 OPEN SHELL ORBITALS SET 1 HAS ORBS 4 PAIR ORBITALS PAIR 1 HAS ORBS 5 6 ---------------------------- ROHF-GVB COUPLING PARAMETERS ---------------------------- F VECTOR (OCCUPANCIES) 1 1.0000000000 2 0.5000000000 3 0.5000000000 4 0.5000000000 ALPHA COUPLING COEFFICEINTS 1 2 3 4 1 2.0000000 2 1.0000000 0.5000000 3 1.0000000 0.5000000 0.5000000 4 1.0000000 0.5000000 0.0000000 0.5000000 BETA COUPLING COEFFICIENTS 1 2 3 4 1 -1.0000000 2 -0.5000000 -0.5000000 3 -0.5000000 -0.2500000 0.0000000 4 -0.5000000 -0.2500000 -0.5000000 0.0000000 NATURAL ORBITAL COEFFICIENTS N.O. PAIR CICOEF-S 1 0.7071067812 -0.7071067812 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 10 A2 = 0 B1 = 2 B2 = 4 ..... 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% --------------------------------- 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 = T NWORD = 0 CPHF =MO ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% ------------- GUESS OPTIONS ------------- GUESS =MOREAD NORB = 16 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. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 6 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 1=A1 2=A1 3=A1 4=B1 5=B2 6=A1 7=B2 8=A1 9=A1 10=B2 11=B1 12=A1 13=A1 14=B2 15=A1 16=A1 ...... 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 66.67% ---------------------- 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 89434 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 = 7 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 56 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 125 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 329 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 600 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 970 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 970 II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 970 II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 1842 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 3200 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 60.00% ------------------------ ROHF-GVB SCF CALCULATION ------------------------ GVB STEP WILL USE 123354 WORDS OF MEMORY. MAXIT= 30 NPUNCH= 2 SQCDF TOL=1.0000E-05 NUCLEAR ENERGY= 8.0744618788 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F SOSCF=T SOSCF WILL OPTIMIZE 72 ORBITAL ROTATIONS, SOGTOL= 0.250 ITER EX TOTAL ENERGY E CHANGE SQCDF ORB. GRAD ---------------START SECOND ORDER SCF--------------- 0 0 -39.224339780 -39.224339780 0.050531666 0.043926560 1 1 -39.249877621 -0.025537841 0.001856089 0.007490091 2 2 -39.250988563 -0.001110942 0.000073431 0.002377803 3 3 -39.251029545 -0.000040982 0.000007537 0.000721509 4 4 -39.251034178 -0.000004633 0.000001004 0.000386698 5 5 -39.251035094 -0.000000916 0.000000036 0.000028712 6 6 -39.251035121 -0.000000028 0.000000008 0.000010892 7 7 -39.251035125 -0.000000003 0.000000000 0.000002670 8 8 -39.251035125 0.000000000 0.000000000 0.000000764 9 9 -39.251035125 0.000000000 0.000000000 0.000000139 ----------------- DENSITY CONVERGED ----------------- FINAL GVB ENERGY IS -39.2510351247 AFTER 9 ITERATIONS ---------------------------- SCF STATISTICS PER ITERATION ---------------------------- NUMBER OF INTEGRAL PASSES 1 FOCK FORMATION TIME 0.001 GEMINAL OPT TIME 0.000 MIXORB OPT TIME 0.000 OCBSE OPT TIME 0.000 ---------------- PAIR INFORMATION ---------------- ORBITAL CI COEFFICIENTS OCCUPATION NUMBERS GVB ENERGY PAIR 1 2 ORB 1 ORB 2 ORB 1 ORB 2 OVERLAP LOWERING 1 5 6 0.801141 -0.598476 1.28365 0.71635 0.14480 -0.03130 THE MAXIMUM LAGRANGIAN ASYMMETRY IS 1.0755001E-07 ------------ EIGENVECTORS ------------ 1 2 3 4 5 -11.2865 -0.8423 -0.6744 -0.1993 -0.1437 A1 A1 A1 B1 B2 1 C 1 S 0.601126 -0.106726 -0.032817 0.000000 0.000000 2 C 1 S 0.437703 -0.144505 -0.044646 0.000000 0.000000 3 C 1 S 0.003406 0.405570 0.133390 0.000000 0.000000 4 C 1 S 0.000147 0.288776 0.131902 0.000000 0.000000 5 C 1 X 0.000000 0.000000 0.000000 0.748963 0.000000 6 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.663262 7 C 1 Z -0.000457 0.082810 0.356690 0.000000 0.000000 8 C 1 X 0.000000 0.000000 0.000000 0.372283 0.000000 9 C 1 Y 0.000000 0.000000 0.000000 0.000000 0.343441 10 C 1 Z 0.000465 0.010519 0.047839 0.000000 0.000000 11 H 2 S 0.000558 0.200513 0.200172 0.000000 0.000000 12 H 2 S -0.000282 0.108687 0.112460 0.000000 0.000000 13 H 3 S 0.000054 0.155753 -0.235952 0.000000 -0.090460 14 H 3 S 0.000150 0.109712 -0.188418 0.000000 -0.256442 15 H 4 S 0.000054 0.155753 -0.235952 0.000000 0.090460 16 H 4 S 0.000150 0.109712 -0.188418 0.000000 0.256442 6 7 8 9 10 -0.0471 0.2576 0.4425 0.4868 0.4965 A1 B2 A1 A1 B1 1 C 1 S -0.090874 0.000000 0.034559 0.001504 0.000000 2 C 1 S -0.125162 0.000000 0.052806 0.006340 0.000000 3 C 1 S 0.361749 0.000000 -0.238549 -0.141448 0.000000 4 C 1 S 0.789548 0.000000 -0.647930 1.546642 0.000000 5 C 1 X 0.000000 0.000000 0.000000 0.000000 -0.920924 6 C 1 Y 0.000000 0.290342 0.000000 0.000000 0.000000 7 C 1 Z -0.468466 0.000000 -0.933155 -0.036941 0.000000 8 C 1 X 0.000000 0.000000 0.000000 0.000000 1.127143 9 C 1 Y 0.000000 0.475059 0.000000 0.000000 0.000000 10 C 1 Z -0.205404 0.000000 0.055015 3.820222 0.000000 11 H 2 S -0.204971 0.000000 -0.083928 -0.168537 0.000000 12 H 2 S -0.351197 0.000000 1.376832 -3.403036 0.000000 13 H 3 S -0.157571 0.154219 0.000197 0.008861 0.000000 14 H 3 S -0.369078 1.623784 -0.050298 1.089514 0.000000 15 H 4 S -0.157571 -0.154219 0.000197 0.008861 0.000000 16 H 4 S -0.369078 -1.623784 -0.050298 1.089514 0.000000 11 12 13 14 15 0.5136 0.7525 0.9051 1.3534 1.4167 B2 A1 A1 B2 A1 1 C 1 S 0.000000 0.126243 -0.044668 0.000000 -0.053044 2 C 1 S 0.000000 0.218302 -0.072080 0.000000 -0.083436 3 C 1 S 0.000000 -1.650863 0.544857 0.000000 0.517644 4 C 1 S 0.000000 1.785488 -1.110480 0.000000 -1.451198 5 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 1 Y -0.941849 0.000000 0.000000 0.052671 0.000000 7 C 1 Z 0.000000 0.261368 0.020719 0.000000 0.512635 8 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 1 Y 1.233267 0.000000 0.000000 -0.294637 0.000000 10 C 1 Z 0.000000 -0.699363 0.648590 0.000000 -2.068610 11 H 2 S 0.000000 -0.263801 -0.199337 0.000000 -1.464506 12 H 2 S 0.000000 0.215952 0.058426 0.000000 3.129108 13 H 3 S 0.015795 -0.216476 -0.821904 1.095608 0.244866 14 H 3 S 0.400097 -0.231287 1.131086 -1.613865 -0.663251 15 H 4 S -0.015795 -0.216476 -0.821904 -1.095608 0.244866 16 H 4 S -0.400097 -0.231287 1.131086 1.613865 -0.663251 16 23.7478 A1 1 C 1 S -1.762002 2 C 1 S 1.916164 3 C 1 S -0.365734 4 C 1 S 0.281542 5 C 1 X 0.000000 6 C 1 Y 0.000000 7 C 1 Z -0.006059 8 C 1 X 0.000000 9 C 1 Y 0.000000 10 C 1 Z 0.020107 11 H 2 S 0.048477 12 H 2 S -0.104146 13 H 3 S 0.000517 14 H 3 S -0.021003 15 H 4 S 0.000517 16 H 4 S -0.021003 ----------- GI ORBITALS ----------- PAIR 1 1 2 1 C 1 S -0.059424 -0.059424 2 C 1 S -0.081845 -0.081845 3 C 1 S 0.236552 0.236552 4 C 1 S 0.516294 0.516294 5 C 1 X 0.000000 0.000000 6 C 1 Y 0.501805 -0.501805 7 C 1 Z -0.306335 -0.306335 8 C 1 X 0.000000 0.000000 9 C 1 Y 0.259838 -0.259838 10 C 1 Z -0.134316 -0.134316 11 H 2 S -0.134033 -0.134033 12 H 2 S -0.229651 -0.229651 13 H 3 S -0.171477 -0.034598 14 H 3 S -0.435361 -0.047327 15 H 4 S -0.034598 -0.171477 16 H 4 S -0.047327 -0.435361 ... END OF ROHF-GVB SCF CALCULATION ... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 36.36% ---------------------------------------------------------------- PROPERTY VALUES FOR THE GVB SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -67.9354289350 TWO ELECTRON ENERGY = 20.6099319315 NUCLEAR REPULSION ENERGY = 8.0744618788 ------------------ TOTAL ENERGY = -39.2510351247 ELECTRON-ELECTRON POTENTIAL ENERGY = 20.6099319315 NUCLEUS-ELECTRON POTENTIAL ENERGY = -107.2515434407 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.0744618788 ------------------ TOTAL POTENTIAL ENERGY = -78.5671496305 TOTAL KINETIC ENERGY = 39.3161145057 VIRIAL RATIO (V/T) = 1.9983447148 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 1.000000 1.283653 1 1.999986 1.112528 0.648774 1.000000 1.122204 2 -0.000016 0.359916 0.322641 0.000000 0.000000 3 0.000015 0.263778 0.514292 0.000000 0.080725 4 0.000015 0.263778 0.514292 0.000000 0.080725 6 0.716347 1 0.473884 2 0.097619 3 0.072422 4 0.072422 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.17503 1.09095 2 C 1 S 0.81886 0.88466 3 C 1 S 0.75210 0.70708 4 C 1 S 0.69228 0.65374 5 C 1 X 0.71118 0.67790 6 C 1 Y 0.76550 0.72641 7 C 1 Z 0.69342 0.60868 8 C 1 X 0.28882 0.32210 9 C 1 Y 0.35670 0.42860 10 C 1 Z 0.10349 0.29133 11 H 2 S 0.47512 0.45402 12 H 2 S 0.30504 0.40178 13 H 3 S 0.46012 0.42460 14 H 3 S 0.47111 0.45177 15 H 4 S 0.46012 0.42460 16 H 4 S 0.47111 0.45177 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 6.2919410 2 0.2417023 0.5193812 3 -0.0881334 0.0095381 0.7309315 4 -0.0881334 0.0095381 0.2788955 0.7309315 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 CARBON 6.357377 -0.357377 6.391450 -0.391450 2 HYDROGEN 0.780160 0.219840 0.855800 0.144200 3 HYDROGEN 0.931232 0.068768 0.876375 0.123625 4 HYDROGEN 0.931232 0.068768 0.876375 0.123625 ----------------------------------------- ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.) ----------------------------------------- SPIN DENS ALPHA DENS BETA DENS 1 CARBON 6.0 0.0000000 59.88729 59.88729 2 HYDROGEN 1.0 0.0000000 0.18955 0.18955 3 HYDROGEN 1.0 0.0000000 0.17952 0.17952 4 HYDROGEN 1.0 0.0000000 0.17952 0.17952 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.237605 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -0.301861 0.301861 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33% -------------------------------------------- PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION -------------------------------------------- NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 6 TOTAL NUMBER OF MOLECULAR ORBITALS = 16 TOTAL NUMBER OF ATOMIC ORBITALS = 16 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 AO INTEGRALS WILL BE READ IN FROM DISK... PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION: # OF WORDS AVAILABLE = 1000000 # OF WORDS NEEDED = 74370 CHOOSING IN MEMORY PARTIAL TRANSFORMATION... TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 1628 ... END OF INTEGRAL TRANSFORMATION ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 30.77% --------------------------------------------- 1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS --------------------------------------------- ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 42.86% ---------------------------------------------- TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS ---------------------------------------------- 23964 WORDS REQUIRED, 1000000 WORDS AVAILABLE THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS 1678 STEP CPU TIME = 0.18 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 75.00% ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 72.73% ------------------------------------------------ COUPLED-PERTURBED TWO CONFIGURATION HARTREE-FOCK ------------------------------------------------ THE CPHF HAS 72 INDEPENDENT ORBITAL ROTATIONS. THE CPHF HAS 2 ADDITIONAL CSF ROTATIONS. THE CPHF CODE HAS 1000000 WORDS OF MEMORY AVAILABLE. CHOOSING IN MEMORY CPHF ALGORITHM DS/DA TRANSFORM STEP WILL REQUIRE 4376 WORDS OF MEMORY. CPHF EQUATIONS STEP WILL REQUIRE 44165 WORDS OF MEMORY. TRANSFORMING DS/DA TO MO BASIS TOOK 0.0 SECONDS SETTING UP THE CPHF EQUATIONS TOOK 0.0 SECONDS SOLVING FOR THE CPHF RESPONSES TOOK 0.0 SECONDS ...... DONE WITH CPHF CONTRIBUTIONS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 72.73% --------------- ENERGY GRADIENT --------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 CARBON 0.000000000 0.000000000 -0.000003273 2 HYDROGEN 0.000000000 0.000000000 0.000001227 3 HYDROGEN 0.000000000 -0.000000150 0.000001023 4 HYDROGEN 0.000000000 0.000000150 0.000001023 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 CARBON HYDROGEN X Y Z X Y Z 1 CARBON X-0.130966 0.000000 0.000000 0.075399 0.000000 0.000000 Y 0.000000 0.074448 0.000000 0.000000-0.043005 0.000000 Z 0.000000 0.000000-0.445089 0.000000 0.000000-0.493732 2 HYDROGEN X 0.075399 0.000000 0.000000-0.043409 0.000000 0.000000 Y 0.000000-0.043005 0.000000 0.000000 0.018904 0.000000 Z 0.000000 0.000000-0.493732 0.000000 0.000000 0.345147 3 HYDROGEN X 0.027784 0.000000 0.000000-0.015995 0.000000 0.000000 Y 0.000000-0.015722-0.403405 0.000000 0.012050-0.050829 Z 0.000000 0.000442 0.469410 0.000000 0.018154 0.074293 4 HYDROGEN X 0.027784 0.000000 0.000000-0.015995 0.000000 0.000000 Y 0.000000-0.015722 0.403405 0.000000 0.012050 0.050829 Z 0.000000-0.000442 0.469410 0.000000-0.018154 0.074293 3 4 HYDROGEN HYDROGEN X Y Z X Y Z 3 HYDROGEN X-0.005894 0.000000 0.000000-0.005894 0.000000 0.000000 Y 0.000000 0.038582 0.217819 0.000000-0.034911 0.236415 Z 0.000000 0.217819-0.328927 0.000000-0.236415-0.214776 4 HYDROGEN X-0.005894 0.000000 0.000000-0.005894 0.000000 0.000000 Y 0.000000-0.034911-0.236415 0.000000 0.038582-0.217819 Z 0.000000 0.236415-0.214776 0.000000-0.217819-0.328927 ------------------------------------------ ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3) ------------------------------------------ X Y Z X 0.73816 Y 0.00000 1.59650 Z 0.00000 0.00000 3.80498 MEAN ALPHA POLARIZABILITY = 2.04654 ------------------------ ---------------- DIPOLE DERIVATIVE TENSOR (DEBYE/ANGSTROM) ------------------------ ---------------- ATOM MU-X MU-Y MU-Z CARBON D/DX -2.559346431 0.000000000 0.000000000 D/DY 0.000000000 -3.177110085 0.000000000 D/DZ 0.000000000 0.000000000 10.741861788 HYDROGEN D/DX 1.356230653 0.000000000 0.000000000 D/DY 0.000000000 1.308996031 0.000000000 D/DZ 0.000000000 0.000000000 1.475368521 HYDROGEN D/DX 0.601557889 0.000000000 0.000000000 D/DY 0.000000000 0.934057027 3.120168386 D/DZ 0.000000000 1.249170603 -6.108615154 HYDROGEN D/DX 0.601557889 0.000000000 0.000000000 D/DY 0.000000000 0.934057027 -3.120168386 D/DZ 0.000000000 -1.249170603 -6.108615154 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 CARBON 12.00000 2 HYDROGEN 1.00782 3 HYDROGEN 1.00782 4 HYDROGEN 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! * * * WARNING, MODE 2 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 8 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! * * * WARNING, MODE 3 HAS BEEN CHOSEN AS A VIBRATION WHILE MODE 9 IS ASSUMED TO BE A TRANSLATION/ROTATION. PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY! MODES 4 TO 9 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. ANALYZING SYMMETRY OF NORMAL MODES... --- SYMMETRY FOR NORMAL MODES --- INCLUDING TRANSLATION AND ROTATION 4*A1 1*A2 3*B1 4*B2 EXCLUDING TRANSLATION AND ROTATION (SAYVETZ < 0.01) 3*A1 0*A2 1*B1 2*B2 FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2, REDUCED MASSES IN AMU. 1 2 3 4 5 FREQUENCY: 4805.54 I 1793.00 I 1317.43 I 2.13 1.99 SYMMETRY: A1 B2 B1 B1 B2 REDUCED MASS: 1.09875 1.00796 1.18876 1.04129 1.03921 IR INTENSITY: 105.04109 2.80788 3.07217 0.01689 0.01587 1 CARBON X 0.00000000 0.00000000 -0.11767262 -0.05407398 0.00000000 Y 0.00000000 -0.00345200 0.00000000 0.00000000 -0.05241439 Z -0.08676597 0.00000000 0.00000000 0.00000000 0.00000000 2 HYDROGEN X 0.00000000 0.00000000 0.80663969 -0.52440988 0.00000000 Y 0.00000000 -0.19576563 0.00000000 0.00000000 -0.50827840 Z -0.13218805 0.00000000 0.00000000 0.00000000 0.00000000 3 HYDROGEN X 0.00000000 0.00000000 0.29723404 0.58412949 0.00000000 Y -0.32106589 0.11843401 0.00000000 0.00000000 0.56618464 Z 0.58264779 0.68033685 0.00000000 0.00000000 -0.17327360 4 HYDROGEN X 0.00000000 0.00000000 0.29723404 0.58412949 0.00000000 Y 0.32106589 0.11843401 0.00000000 0.00000000 0.56618464 Z 0.58264779 -0.68033685 0.00000000 0.00000000 0.17327360 TRANS. SAYVETZ X 0.00000000 0.00000000 0.00000000 -0.00000059 0.00000000 Y 0.00000000 0.00000000 0.00000000 0.00000000 0.00000168 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 0.00000000 0.00000059 0.00000168 ROT. SAYVETZ X 0.00000000 0.00000291 0.00000000 0.00000000 4.52842477 Y 0.00000000 0.00000000 -0.00003346 -4.38926193 0.00000000 Z 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00000000 0.00000291 0.00003346 4.38926193 4.52842477 6 7 8 9 10 FREQUENCY: 0.00 0.00 0.00 2.17 988.81 SYMMETRY: B1 A1 B2 A2 B2 REDUCED MASS: 3.75587 3.75587 3.75587 1.00783 1.19131 IR INTENSITY: 0.00000 0.00000 0.00000 0.00000 4.54558 1 CARBON X 0.25799708 0.00000010 -0.00000005 0.00000000 0.00000000 Y 0.00000005 -0.00001162 0.25799711 0.00000000 -0.11837078 Z -0.00000010 0.25799709 0.00001162 0.00000000 0.00000000 2 HYDROGEN X 0.25799701 0.00000010 -0.00000005 0.00000000 0.00000000 Y 0.00000005 -0.00001162 0.25799731 0.00000000 0.79309649 Z -0.00000010 0.25799709 0.00001162 0.00000000 0.00000000 3 HYDROGEN X 0.25799717 0.00000010 -0.00000005 -0.70435636 0.00000000 Y 0.00000005 -0.00001162 0.25799684 0.00000000 0.30816205 Z -0.00000010 0.25799709 0.00001169 0.00000000 0.05688504 4 HYDROGEN X 0.25799717 0.00000010 -0.00000005 0.70435636 0.00000000 Y 0.00000005 -0.00001162 0.25799684 0.00000000 0.30816205 Z -0.00000010 0.25799709 0.00001154 0.00000000 -0.05688504 TRANS. SAYVETZ X 3.87601277 0.00000152 -0.00000070 0.00000000 0.00000000 Y 0.00000070 -0.00017451 3.87601277 0.00000000 0.00000000 Z -0.00000152 3.87601277 0.00017451 0.00000000 0.00000000 TOTAL 3.87601277 3.87601277 3.87601277 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 -0.00000197 0.00000000 -0.00005496 Y -0.00000067 0.00000000 0.00000000 0.00000000 0.00000000 Z 0.00000000 0.00000000 0.00000000 -1.11400657 0.00000000 TOTAL 0.00000067 0.00000000 0.00000197 1.11400657 0.00005496 11 12 FREQUENCY: 2913.52 3216.42 SYMMETRY: A1 A1 REDUCED MASS: 1.02877 1.09693 IR INTENSITY: 0.09731 0.00768 1 CARBON X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.04304090 -0.08596502 2 HYDROGEN X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.08317054 0.94935886 3 HYDROGEN X 0.00000000 0.00000000 Y -0.62684154 0.01021076 Z -0.29782559 0.03710598 4 HYDROGEN X 0.00000000 0.00000000 Y 0.62684154 -0.01021076 Z -0.29782559 0.03710598 TRANS. SAYVETZ X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 Y 0.00000000 0.00000000 Z 0.00000000 0.00000000 TOTAL 0.00000000 0.00000000 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 4805.536 A1 1.098750 105.041091 2 1793.003 B2 1.007957 2.807879 3 1317.429 B1 1.188763 3.072173 4 2.126 B1 1.041293 0.016887 5 1.990 B2 1.039207 0.015874 6 0.002 B1 3.755868 0.000000 7 0.002 A1 3.755869 0.000000 8 0.003 B2 3.755871 0.000000 9 2.173 A2 1.007825 0.000000 10 988.812 B2 1.191308 4.545583 11 2913.519 A1 1.028774 0.097312 12 3216.423 A1 1.096931 0.007677 ------------------------------- 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) 1.24101 19.26562 20.50663 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 1452.91926 93.59098 87.92708 3 IMAGINARY FREQUENCY VIBRATION(S) IS(ARE) EXCLUDED FROM THE FOLLOWING THERMOCHEMICAL ANALYSIS. THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.016218 HARTREE/MOLECULE 3559.377211 CM**-1/MOLECULE 10.176780 KCAL/MOL 42.579649 KJ/MOL Q LN Q ELEC. 2.00000E+00 0.693147 TRANS. 2.28881E+06 14.643542 ROT. 1.25325E+02 4.830911 VIB. 1.00854E+00 0.008503 TOT. 5.78589E+08 20.176102 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 -1.718 0.000 0.000 5.763 TRANS. 3.718 6.197 -36.300 12.472 20.786 142.538 ROT. 3.718 3.718 -11.976 12.472 12.472 52.638 VIB. 42.681 42.681 42.559 1.632 1.632 0.410 TOTAL 50.118 52.596 -7.436 26.575 34.889 201.349 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 101.029 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 -0.411 0.000 0.000 1.377 TRANS. 0.889 1.481 -8.676 2.981 4.968 34.067 ROT. 0.889 0.889 -2.862 2.981 2.981 12.581 VIB. 10.201 10.201 10.172 0.390 0.390 0.098 TOTAL 11.978 12.571 -1.777 6.352 8.339 48.124 VIB. THERMAL CORRECTION E(T)-E(0) = H(T)-H(0) = 24.147 CAL/MOL ......END OF NORMAL COORDINATE ANALYSIS...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 70.59% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:20 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.229 + 0.23 = 0.253 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 12492 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.dat -rw-r--r-- 1 nikita 5997 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F08 -rw-r--r-- 1 nikita 181112 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F09 -rw-r--r-- 1 nikita 2224960 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F10 -rw-r--r-- 1 nikita 15768 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F15 -rw-r--r-- 1 nikita 24672 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F18 -rw-r--r-- 1 nikita 12056 Jun 20 13:28 /mnt/disk2/nikita/scr/exam21.F23 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:28:23 EDT 2013 0.239u 0.164s 0:03.73 10.4% 0+0k 0+0io 0pf+0w