----- GAMESS execution script ----- This job is running on host at 月 8月 8 15:09:08 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 60 68053236 1% /work1 Initiating 1 compute processes to run job d4_gms Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work/user/scr Running gamess.00.x on as compute process 0 Running gamess.00.x on as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 20 JUN 2002 (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) * ******************* 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: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, 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 EXECUTION OF GAMESS BEGUN Mon Aug 8 15:09:08 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=HESSIAN SCFTYP=RHF MULT=1 MAXIT=100 UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=10000 MWORDS=30 MEMDDI=10 $END INPUT CARD> $BASIS GBASIS=N31 NGAUSS=6 NPFUNC=1 NDFUNC=1 $END INPUT CARD> $FORCE RDHESS=.TRUE. $END INPUT CARD> $MASS AMASS(2)=2.0140 $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>H2O RHF/6-31G(D,P) FREQUENCY INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.0000000000 0.0000000000 0.0451657929 INPUT CARD> H 1.0 0.7529959671 0.0000000000 -0.5225828964 INPUT CARD> $END INPUT CARD> $HESS INPUT CARD>ENERGY IS -76.0236150190 E(NUC) IS 9.3295314174 INPUT CARD> 1 1 8.18723606E-01-1.00262488E-16-1.67675039E-49-4.09361803E-01 5.01312440E-17 INPUT CARD> 1 2-3.08656498E-01-4.09361803E-01-1.45949379E-34 3.08656498E-01 INPUT CARD> 2 1-1.00262488E-16-8.77826525E-06 2.05335918E-65 5.01312440E-17 4.38966169E-06 INPUT CARD> 2 2 3.77982709E-17-1.42940113E-35 4.38966169E-06 0.00000000E+00 INPUT CARD> 3 1-1.67675039E-49 2.05335918E-65 5.33708202E-01-2.39128916E-01 2.92838790E-17 INPUT CARD> 3 2-2.66854100E-01 2.39128916E-01-6.28936497E-34-2.66854100E-01 INPUT CARD> 4 1-4.09361803E-01 5.01312440E-17-2.39128916E-01 4.42220665E-01-5.41552422E-17 INPUT CARD> 4 2 2.73892707E-01-3.28588626E-02-7.80528249E-36-3.47637911E-02 INPUT CARD> 5 1 5.01312440E-17 4.38966169E-06 2.92838790E-17-5.41552422E-17-5.05079414E-06 INPUT CARD> 5 2-3.35410749E-17-4.22237571E-35 6.61132658E-07 0.00000000E+00 INPUT CARD> 6 1-3.08656498E-01 3.77982709E-17-2.66854100E-01 2.73892707E-01-3.35410749E-17 INPUT CARD> 6 2 2.49785603E-01 3.47637911E-02-7.89932204E-36 1.70684979E-02 INPUT CARD> 7 1-4.09361803E-01-2.42245876E-34 2.39128916E-01-3.28588626E-02 4.02399816E-18 INPUT CARD> 7 2 3.47637911E-02 4.42220665E-01-7.59839548E-35-2.73892707E-01 INPUT CARD> 8 1-1.42940113E-35 4.38966169E-06 0.00000000E+00 4.02399816E-18 6.61132658E-07 INPUT CARD> 8 2-4.25719595E-18 6.44735142E-34-5.05079414E-06 0.00000000E+00 INPUT CARD> 9 1 3.08656498E-01-1.11342825E-34-2.66854100E-01-3.47637911E-02 4.25719595E-18 INPUT CARD> 9 2 1.70684979E-02-2.73892707E-01-7.35013108E-34 2.49785603E-01 INPUT CARD> $END ..... DONE SETTING UP THE RUN ..... 30000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= F NPFUNC= 1 DIFFS= F RUN TITLE --------- H2O RHF/6-31G(D,P) FREQUENCY THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z O 8.0 0.0000000000 0.0000000000 0.0853509726 H 1.0 -1.4229560477 0.0000000000 -0.9875384801 H 1.0 1.4229560477 0.0000000000 -0.9875384801 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9430490 * 0.9430490 * 2 H 0.9430490 * 0.0000000 1.5059919 * 3 H 0.9430490 * 1.5059919 * 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 O 1 S 1 5484.6716600 0.001831074430 1 S 2 825.2349460 0.013950172200 1 S 3 188.0469580 0.068445078098 1 S 4 52.9645000 0.232714335992 1 S 5 16.8975704 0.470192897984 1 S 6 5.7996353 0.358520852987 2 L 7 15.5396162 -0.110777549525 0.070874268231 2 L 8 3.5999336 -0.148026262701 0.339752839147 2 L 9 1.0137618 1.130767015354 0.727158577316 3 L 10 0.2700058 1.000000000000 1.000000000000 4 D 11 0.8000000 1.000000000000 H 8 S 12 18.7311370 0.033494604338 8 S 13 2.8253944 0.234726953484 8 S 14 0.6401217 0.813757326146 9 S 15 0.1612778 1.000000000000 10 P 16 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 10 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 25 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.3295314174 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=HESSIAN EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 100 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= 30000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 10 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 10000000 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS. TIMLIM= 600000.0 SECONDS. 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 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ------------------------------- 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 = 12 A2 = 2 B1 = 7 B2 = 4 ..... 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 100.00% --------------------------------- HESSIAN MATRIX CONTROL PARAMETERS --------------------------------- METHOD=ANALYTIC NVIB = 1 VIBSIZ= 0.01000 RDHESS= T 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 $HESS GROUP READ FROM CARDS ENERGY IS -76.0236150190 E(NUC) IS 9.3295314174 ------------------------------- CARTESIAN FORCE CONSTANT MATRIX ------------------------------- 1 2 O H X Y Z X Y Z 1 O X 0.818724 0.000000 0.000000-0.409362 0.000000-0.308656 Y 0.000000-0.000009 0.000000 0.000000 0.000004 0.000000 Z 0.000000 0.000000 0.533708-0.239129 0.000000-0.266854 2 H X-0.409362 0.000000-0.239129 0.442221 0.000000 0.273893 Y 0.000000 0.000004 0.000000 0.000000-0.000005 0.000000 Z-0.308656 0.000000-0.266854 0.273893 0.000000 0.249786 3 H X-0.409362 0.000000 0.239129-0.032859 0.000000 0.034764 Y 0.000000 0.000004 0.000000 0.000000 0.000001 0.000000 Z 0.308656 0.000000-0.266854-0.034764 0.000000 0.017068 3 H X Y Z 3 H X 0.442221 0.000000-0.273893 Y 0.000000-0.000005 0.000000 Z-0.273893 0.000000 0.249786 -------------------------------------------------------- NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION -------------------------------------------------------- ATOMIC WEIGHTS (AMU) 1 O 15.99491 2 H 2.01400 3 H 1.00783 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS. FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2 1 2 3 4 5 FREQUENCY: 11.83 9.88 8.56 0.04 0.04 1 O X 0.00000000 0.05702369 0.00000000 0.22931638 -0.00000002 Y -0.05177761 0.00000000 -0.08516665 0.00000002 0.22931552 Z 0.00000000 -0.02518287 0.00000000 -0.00000016 -0.00000001 2 H X 0.00000000 -0.30187154 0.00000000 0.22930620 -0.00000002 Y -0.07365179 0.00000000 0.66220590 0.00000002 0.22931002 Z 0.00000000 0.45081375 0.00000000 0.00001335 -0.00000001 3 H X 0.00000000 -0.30188097 0.00000000 0.22930620 -0.00000002 Y 0.96894133 0.00000000 0.02836076 0.00000002 0.22931226 Z 0.00000000 -0.50119351 0.00000000 -0.00001366 -0.00000001 TRANS. SAYVETZ X 0.00000000 -0.00012372 0.00000000 4.36081816 -0.00000038 Y 0.00001031 0.00000000 0.00003243 0.00000038 4.36081816 Z 0.00000000 0.00002588 0.00000000 0.00001060 -0.00000025 TOTAL 0.00001031 0.00012640 0.00003243 4.36081816 4.36081816 ROT. SAYVETZ X 0.88855305 0.00000000 1.46155462 0.00000000 -0.00001297 Y 0.00000000 2.98939420 0.00000000 0.00008481 0.00000000 Z 1.60062427 0.00000000 -1.85709751 0.00000000 0.00001003 TOTAL 1.83071696 2.98939420 2.36325053 0.00008481 0.00001640 6 7 8 9 FREQUENCY: 0.07 1551.20 3055.67 4208.86 1 O X -0.00000090 0.00078002 -0.06351778 -0.05144965 Y 0.00000001 0.00000000 0.00000000 0.00000000 Z 0.22931492 -0.07628193 -0.04952657 0.03207127 2 H X 0.00000123 -0.24484799 0.54093637 0.01593356 Y 0.00000001 0.00000000 0.00000000 0.00000000 Z 0.22931209 0.30058176 0.38684050 0.02668872 3 H X 0.00000123 0.47691570 -0.07291404 0.78470202 Y 0.00000001 0.00000000 0.00000000 0.00000000 Z 0.22931774 0.60997791 0.01297480 -0.56232802 TRANS. SAYVETZ X -0.00001060 0.00000000 0.00000000 0.00000000 Y 0.00000025 0.00000000 0.00000000 0.00000000 Z 4.36081816 0.00000001 0.00000000 0.00000000 TOTAL 4.36081816 0.00000001 0.00000000 0.00000000 ROT. SAYVETZ X 0.00000000 0.00000000 0.00000000 0.00000000 Y -0.00001774 0.00003931 -0.00000069 -0.00000081 Z 0.00000000 0.00000000 0.00000000 0.00000000 TOTAL 0.00001774 0.00003931 0.00000069 0.00000081 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) ------------------------------- 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) 2.45607 6.48041 8.93648 THE ROTATIONAL SYMMETRY NUMBER IS 2.0 THE ROTATIONAL CONSTANTS ARE (IN GHZ) 734.13475 278.23697 201.76722 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY 1.000) 0.020084 HARTREE/MOLECULE 4407.866791 CM**-1/MOLECULE 12.602736 KCAL/MOL 52.729848 KJ/MOL Q LN Q ELEC. 1.00000E+00 0.000000 TRANS. 3.25955E+06 14.997100 ROT. 6.75019E+01 4.212156 VIB. 1.00056E+00 0.000562 TOT. 2.20150E+08 19.209818 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 -37.177 12.472 20.786 145.478 ROT. 3.718 3.718 -10.442 12.472 12.472 47.493 VIB. 52.740 52.740 52.728 0.262 0.262 0.040 TOTAL 60.177 62.656 5.110 25.206 33.520 193.011 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 -8.885 2.981 4.968 34.770 ROT. 0.889 0.889 -2.496 2.981 2.981 11.351 VIB. 12.605 12.605 12.602 0.063 0.063 0.009 TOTAL 14.383 14.975 1.221 6.024 8.011 46.131 ......END OF NORMAL COORDINATE ANALYSIS...... 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% 100000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 8 15:09:08 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- 月 8月 8 15:09:11 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 1821 8月 8 15:09 /work/user/scr/d4_gms.F05 -rw-r--r-- 1 user chem 0 8月 8 15:09 /work/user/scr/d4_gms.F08 -rw-r--r-- 1 user chem 229152 8月 8 15:09 /work/user/scr/d4_gms.F10 0.054u 0.046s 0:03.13 2.8% 0+0k 0+0io 5413pf+0w