----- GAMESS execution script ----- This job is running on host at 月 1月 31 08:06:27 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 56 68053240 1% /work1 Initiating 1 compute processes to run job c5_gms Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work1/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 Jan 31 08:06:28 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL RUNTYP=OPTIMIZE 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> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>H2O RHF/6-31G(D,P) OPTIMIZE INPUT CARD>CNV 2 INPUT CARD> INPUT CARD> O 8.0 0.00 0.00 0.00 INPUT CARD> H 1.0 0.87 0.00 -0.50 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) OPTIMIZE 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 0.0000000000 H 1.0 -1.6440616093 0.0000000000 -0.9448629939 H 1.0 1.6440616093 0.0000000000 -0.9448629939 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 1.0034441 * 1.0034441 * 2 H 1.0034441 * 0.0000000 1.7400000 * 3 H 1.0034441 * 1.7400000 * 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 8.7419005604 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE 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 = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 0.8700000000 0.0000000000 -0.5000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 -0.8700000000 0.0000000000 -0.5000000000 H 1.0 0.8700000000 0.0000000000 -0.5000000000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 6979 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 8=A1 9=A1 10=A1 11=A1 12=A1 13=A1 14=A1 15=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 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60751 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 214 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 1189 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 2528 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 4470 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 8.7419005604 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-05 SOSCF WILL OPTIMIZE 100 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 35125 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.773972021 -75.773972021 0.176851659 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.995830002 -0.221857980 0.072036827 0.050325130 3 2 0 -76.008441651 -0.012611650 0.033958368 0.013933342 4 3 0 -76.009912918 -0.001471267 0.005943657 0.002959453 5 4 0 -76.009962315 -0.000049397 0.002326244 0.001609297 6 5 0 -76.009974383 -0.000012068 0.000370099 0.000217329 7 6 0 -76.009974601 -0.000000218 0.000113839 0.000056166 8 7 0 -76.009974615 -0.000000014 0.000024508 0.000009563 9 8 0 -76.009974616 -0.000000001 0.000004080 0.000002278 10 9 0 -76.009974616 0.000000000 0.000000685 0.000000349 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0099746164 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.5575 -1.3053 -0.7020 -0.5294 -0.4864 A1 A1 B1 A1 B2 1 O 1 S 0.994684 -0.212668 0.000000 -0.061616 0.000000 2 O 1 S 0.020978 0.479479 0.000000 0.136181 0.000000 3 O 1 X 0.000000 0.000000 0.487857 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.637484 5 O 1 Z -0.001277 -0.062455 0.000000 0.568058 0.000000 6 O 1 S 0.004248 0.446049 0.000000 0.294743 0.000000 7 O 1 X 0.000000 0.000000 0.273484 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.503699 9 O 1 Z 0.000316 -0.030111 0.000000 0.422089 0.000000 10 O 1 XX -0.003938 0.010181 0.000000 -0.001835 0.000000 11 O 1 YY -0.003892 0.001244 0.000000 0.008111 0.000000 12 O 1 ZZ -0.003950 0.006863 0.000000 -0.032226 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 -0.028525 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.023404 16 H 2 S 0.000207 0.129191 -0.239945 -0.131159 0.000000 17 H 2 S -0.000323 0.015119 -0.131254 -0.099281 0.000000 18 H 2 X -0.000186 0.020288 -0.016902 -0.013743 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.019552 20 H 2 Z -0.000122 0.010134 -0.015915 0.007699 0.000000 21 H 3 S 0.000207 0.129191 0.239945 -0.131159 0.000000 22 H 3 S -0.000323 0.015119 0.131254 -0.099281 0.000000 23 H 3 X 0.000186 -0.020288 -0.016902 0.013743 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.019552 25 H 3 Z -0.000122 0.010134 0.015915 0.007699 0.000000 6 7 8 9 10 0.1991 0.2951 0.9804 1.0489 1.1473 A1 B1 A1 B1 A1 1 O 1 S -0.104625 0.000000 0.048014 0.000000 -0.019144 2 O 1 S 0.075126 0.000000 -0.199704 0.000000 -0.714434 3 O 1 X 0.000000 0.334359 0.000000 0.308583 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z -0.209786 0.000000 0.243929 0.000000 -0.789151 6 O 1 S 1.345492 0.000000 0.272403 0.000000 1.335421 7 O 1 X 0.000000 0.874340 0.000000 0.082016 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.441449 0.000000 -0.009336 0.000000 0.891388 10 O 1 XX -0.053959 0.000000 0.284697 0.000000 -0.293570 11 O 1 YY -0.064712 0.000000 -0.149555 0.000000 -0.256418 12 O 1 ZZ -0.045978 0.000000 -0.039691 0.000000 -0.290402 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.031923 0.000000 0.288649 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.082691 0.045851 0.762138 0.766738 0.153441 17 H 2 S -1.005813 1.305437 -0.604843 -0.709461 -0.167294 18 H 2 X 0.000661 0.013742 -0.145465 -0.078404 0.062044 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z -0.002735 0.003113 -0.021380 -0.116437 0.049945 21 H 3 S -0.082691 -0.045851 0.762138 -0.766738 0.153441 22 H 3 S -1.005813 -1.305437 -0.604843 0.709461 -0.167294 23 H 3 X -0.000661 0.013742 0.145465 -0.078404 -0.062044 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z -0.002735 -0.003113 -0.021380 0.116437 0.049945 11 12 13 14 15 1.1748 1.3111 1.3602 1.7711 1.9227 B2 B1 A1 A2 A1 1 O 1 S 0.000000 0.000000 -0.073486 0.000000 0.021862 2 O 1 S 0.000000 0.000000 -1.471450 0.000000 0.248539 3 O 1 X 0.000000 -0.850661 0.000000 0.000000 0.000000 4 O 1 Y -0.964340 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 0.443111 0.000000 -0.064450 6 O 1 S 0.000000 0.000000 3.528399 0.000000 -0.658108 7 O 1 X 0.000000 1.826700 0.000000 0.000000 0.000000 8 O 1 Y 1.032401 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 -0.877175 0.000000 0.391147 10 O 1 XX 0.000000 0.000000 -0.550560 0.000000 -0.206425 11 O 1 YY 0.000000 0.000000 -0.400202 0.000000 -0.395302 12 O 1 ZZ 0.000000 0.000000 -0.381134 0.000000 0.840638 13 O 1 XY 0.000000 0.000000 0.000000 0.658955 0.000000 14 O 1 XZ 0.000000 -0.020609 0.000000 0.000000 0.000000 15 O 1 YZ -0.012201 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 0.241503 -0.169416 0.000000 0.196586 17 H 2 S 0.000000 0.803410 -0.805700 0.000000 0.095911 18 H 2 X 0.000000 0.200859 -0.032055 0.000000 0.125380 19 H 2 Y 0.004268 0.000000 0.000000 -0.364936 0.000000 20 H 2 Z 0.000000 0.044116 -0.101683 0.000000 -0.272186 21 H 3 S 0.000000 -0.241503 -0.169416 0.000000 0.196586 22 H 3 S 0.000000 -0.803410 -0.805700 0.000000 0.095911 23 H 3 X 0.000000 0.200859 0.032055 0.000000 -0.125380 24 H 3 Y 0.004268 0.000000 0.000000 0.364936 0.000000 25 H 3 Z 0.000000 -0.044116 -0.101683 0.000000 -0.272186 16 17 18 19 20 1.9777 2.3977 2.4932 2.8059 2.8206 B2 B1 A1 B1 B2 1 O 1 S 0.000000 0.000000 -0.038301 0.000000 0.000000 2 O 1 S 0.000000 0.000000 -0.474609 0.000000 0.000000 3 O 1 X 0.000000 -0.238740 0.000000 0.343870 0.000000 4 O 1 Y 0.001890 0.000000 0.000000 0.000000 0.011735 5 O 1 Z 0.000000 0.000000 0.191813 0.000000 0.000000 6 O 1 S 0.000000 0.000000 1.070058 0.000000 0.000000 7 O 1 X 0.000000 0.862814 0.000000 -0.173220 0.000000 8 O 1 Y 0.191194 0.000000 0.000000 0.000000 -0.394117 9 O 1 Z 0.000000 0.000000 -0.504223 0.000000 0.000000 10 O 1 XX 0.000000 0.000000 0.447431 0.000000 0.000000 11 O 1 YY 0.000000 0.000000 -0.990129 0.000000 0.000000 12 O 1 ZZ 0.000000 0.000000 0.043451 0.000000 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 -0.287982 0.000000 0.725728 0.000000 15 O 1 YZ 0.820799 0.000000 0.000000 0.000000 0.636852 16 H 2 S 0.000000 0.456648 -0.522583 -0.344016 0.000000 17 H 2 S 0.000000 0.095226 -0.025070 0.208115 0.000000 18 H 2 X 0.000000 -0.423006 0.114430 0.134497 0.000000 19 H 2 Y -0.294921 0.000000 0.000000 0.000000 0.731125 20 H 2 Z 0.000000 0.483309 0.290775 0.527970 0.000000 21 H 3 S 0.000000 -0.456648 -0.522583 0.344016 0.000000 22 H 3 S 0.000000 -0.095226 -0.025070 -0.208115 0.000000 23 H 3 X 0.000000 -0.423006 -0.114430 0.134497 0.000000 24 H 3 Y -0.294921 0.000000 0.000000 0.000000 0.731125 25 H 3 Z 0.000000 -0.483309 0.290775 -0.527970 0.000000 21 22 23 24 25 3.0218 3.1871 3.6857 3.8002 4.1840 A2 A1 A1 B1 A1 1 O 1 S 0.000000 -0.008664 -0.276596 0.000000 -0.375051 2 O 1 S 0.000000 -0.005626 0.184580 0.000000 0.285660 3 O 1 X 0.000000 0.000000 0.000000 0.624482 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 -0.122041 -0.280047 0.000000 0.353101 6 O 1 S 0.000000 0.371770 2.795240 0.000000 2.309211 7 O 1 X 0.000000 0.000000 0.000000 1.339659 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 -0.462554 -0.512266 0.000000 0.091213 10 O 1 XX 0.000000 -0.436071 0.282968 0.000000 -2.185598 11 O 1 YY 0.000000 -0.101745 -1.247080 0.000000 -1.018853 12 O 1 ZZ 0.000000 0.758257 -0.931871 0.000000 -1.245752 13 O 1 XY 0.899072 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.000000 -1.331986 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.119697 -0.655446 1.045647 0.690739 17 H 2 S 0.000000 -0.184332 -0.504880 0.491739 -0.253082 18 H 2 X 0.000000 -0.641381 -0.600060 0.909782 0.519431 19 H 2 Y 0.699805 0.000000 0.000000 0.000000 0.000000 20 H 2 Z 0.000000 0.462474 -0.543798 0.414556 0.479304 21 H 3 S 0.000000 -0.119697 -0.655446 -1.045647 0.690739 22 H 3 S 0.000000 -0.184332 -0.504880 -0.491739 -0.253082 23 H 3 X 0.000000 0.641381 0.600060 0.909782 -0.519431 24 H 3 Y -0.699805 0.000000 0.000000 0.000000 0.000000 25 H 3 Z 0.000000 0.462474 -0.543798 -0.414556 0.479304 ...... END OF RHF CALCULATION ...... 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% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.3425399212 TWO ELECTRON ENERGY = 37.5906647445 NUCLEAR REPULSION ENERGY = 8.7419005604 ------------------ TOTAL ENERGY = -76.0099746164 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.5906647445 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.9587696872 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 8.7419005604 ------------------ TOTAL POTENTIAL ENERGY = -151.6262043824 TOTAL KINETIC ENERGY = 75.6162297660 VIRIAL RATIO (V/T) = 2.0052071473 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.1612102826 BARE H ENERGY= -122.3425399212 ELECTRONIC ENERGY = -84.7518751019 KINETIC ENERGY= 75.6162297660 N-N REPULSION= 8.7419005604 TOTAL ENERGY= -76.0099745416 SIGMA PART(1+2)= -77.2156795199 (K,V1,2)= 71.0855730141 -179.3284887955 31.0272362615 PI PART(1+2)= -7.5361955820 (K,V1,2)= 4.5306567518 -18.6302808917 6.5634285578 SIGMA SKELETON, ERROR= -68.4737789595 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000108 1.706395 1.252165 1.781423 1.981955 2 -0.000054 0.146803 0.373918 0.109288 0.009022 3 -0.000054 0.146803 0.373918 0.109288 0.009022 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99533 1.97743 2 O 1 S 0.89065 0.68716 3 O 1 X 0.76293 0.67633 4 O 1 Y 1.14083 1.11165 5 O 1 Z 0.96293 0.91340 6 O 1 S 0.90272 0.47459 7 O 1 X 0.47869 0.55721 8 O 1 Y 0.83970 0.83476 9 O 1 Z 0.71587 0.74667 10 O 1 XX 0.01409 0.18805 11 O 1 YY 0.00381 0.16567 12 O 1 ZZ 0.00253 0.16582 13 O 1 XY 0.00000 0.00000 14 O 1 XZ 0.01054 0.01560 15 O 1 YZ 0.00142 0.00073 16 H 2 S 0.45217 0.41377 17 H 2 S 0.14903 0.23539 18 H 2 X 0.01881 0.04137 19 H 2 Y 0.00902 0.02643 20 H 2 Z 0.00994 0.02551 21 H 3 S 0.45217 0.41377 22 H 3 S 0.14903 0.23539 23 H 3 X 0.01881 0.04137 24 H 3 Y 0.00902 0.02643 25 H 3 Z 0.00994 0.02551 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.1352582 2 0.2933937 0.3632875 3 0.2933937 -0.0177040 0.3632875 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.722046 -0.722046 8.515060 -0.515060 2 H 0.638977 0.361023 0.742470 0.257530 3 H 0.638977 0.361023 0.742470 0.257530 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.003 0.856 1 3 1.003 0.856 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.712 1.712 0.000 2 H 0.865 0.865 0.000 3 H 0.865 0.865 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.105744 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -1.921032 1.921032 ...... END OF PROPERTY EVALUATION ...... 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% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... 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% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 71766 WORDS. USING 1044639 WORDS OF MEMORY. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 750 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -76.0099746 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0239185 2 H 1.0 -0.0672463 0.0000000 -0.0119593 3 H 1.0 0.0672463 0.0000000 -0.0119593 MAXIMUM GRADIENT = 0.0672463 RMS GRADIENT = 0.0331701 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.298518 RADIUS OF STEP TAKEN= 0.29852 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 -0.0379649930 H 1.0 0.7632475492 0.0000000000 -0.4810175035 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 -0.0379649930 H 1.0 -0.7632475492 0.0000000000 -0.4810175035 H 1.0 0.7632475492 0.0000000000 -0.4810175035 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.8825205 * 0.8825205 * 2 H 0.8825205 * 0.0000000 1.5264951 * 3 H 0.8825205 * 1.5264951 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.001260050 -76.001260050 0.050245471 0.041193153 2 1 0 -76.010130843 -0.008870793 0.023519685 0.018094797 3 2 0 -76.010904897 -0.000774053 0.005102710 0.005045597 4 3 0 -76.011007921 -0.000103024 0.001459002 0.000668158 5 4 0 -76.011011316 -0.000003395 0.000498646 0.000205545 6 5 0 -76.011011534 -0.000000218 0.000087784 0.000034527 7 6 0 -76.011011541 -0.000000007 0.000014933 0.000008564 8 7 0 -76.011011542 0.000000000 0.000002139 0.000001128 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0110115415 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 62.50% NSERCH= 1 ENERGY= -76.0110115 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.1142768 2 H 1.0 0.0612865 0.0000000 0.0571384 3 H 1.0 -0.0612865 0.0000000 0.0571384 MAXIMUM GRADIENT = 0.1142768 RMS GRADIENT = 0.0548745 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010369251 PREDICTED ENERGY CHANGE WAS -0.0148527908 RATIO= 0.070 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.173310 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12939204 TRIM/QA STEP HAS LENGTH = 0.149259 RADIUS OF STEP TAKEN= 0.14926 CURRENT TRUST RADIUS= 0.14926 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0220632526 H 1.0 0.7836615178 0.0000000000 -0.5110316263 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0220632526 H 1.0 -0.7836615178 0.0000000000 -0.5110316263 H 1.0 0.7836615178 0.0000000000 -0.5110316263 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9477951 * 0.9477951 * 2 H 0.9477951 * 0.0000000 1.5673230 * 3 H 0.9477951 * 1.5673230 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 62.50% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 75.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 2.00E-04 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.018390292 -76.018390292 0.040181134 0.024309718 2 1 0 -76.022190141 -0.003799849 0.014601597 0.009924992 3 2 0 -76.022657049 -0.000466908 0.003033647 0.002364826 4 3 0 -76.022692093 -0.000035044 0.001044434 0.000588580 5 4 0 -76.022695168 -0.000003075 0.000252079 0.000147122 6 5 0 -76.022695324 -0.000000156 0.000097311 0.000038816 7 6 0 -76.022695334 -0.000000010 0.000017819 0.000008090 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0226953342 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 81.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 81.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 93.75% NSERCH= 2 ENERGY= -76.0226953 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0063395 2 H 1.0 -0.0122489 0.0000000 0.0031698 3 H 1.0 0.0122489 0.0000000 0.0031698 MAXIMUM GRADIENT = 0.0122489 RMS GRADIENT = 0.0063277 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0116837927 PREDICTED ENERGY CHANGE WAS -0.0135279591 RATIO= 0.864 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.077125 RADIUS OF STEP TAKEN= 0.07713 CURRENT TRUST RADIUS= 0.21108 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0429355672 H 1.0 0.7611647299 0.0000000000 -0.5214677836 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0429355672 H 1.0 -0.7611647299 0.0000000000 -0.5214677836 H 1.0 0.7611647299 0.0000000000 -0.5214677836 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9475879 * 0.9475879 * 2 H 0.9475879 * 0.0000000 1.5223295 * 3 H 0.9475879 * 1.5223295 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 106.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023304023 -76.023304023 0.008366197 0.006511865 2 1 0 -76.023525824 -0.000221802 0.002456128 0.001421783 3 2 0 -76.023537867 -0.000012043 0.000461718 0.000260726 4 3 0 -76.023538242 -0.000000375 0.000202135 0.000155331 5 4 0 -76.023538316 -0.000000074 0.000031734 0.000016686 6 5 0 -76.023538318 -0.000000003 0.000014164 0.000005016 7 6 0 -76.023538319 0.000000000 0.000001792 0.000001069 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0235383186 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 106.25% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 112.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 125.00% NSERCH= 3 ENERGY= -76.0235383 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0038879 2 H 1.0 -0.0057607 0.0000000 -0.0019440 3 H 1.0 0.0057607 0.0000000 -0.0019440 MAXIMUM GRADIENT = 0.0057607 RMS GRADIENT = 0.0031454 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008429844 PREDICTED ENERGY CHANGE WAS -0.0007082733 RATIO= 1.190 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.021175 RADIUS OF STEP TAKEN= 0.02117 CURRENT TRUST RADIUS= 0.10907 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0454529682 H 1.0 0.7535472619 0.0000000000 -0.5227264841 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0454529682 H 1.0 -0.7535472619 0.0000000000 -0.5227264841 H 1.0 0.7535472619 0.0000000000 -0.5227264841 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O H H 1 O 0.0000000 0.9437486 * 0.9437486 * 2 H 0.9437486 * 0.0000000 1.5070945 * 3 H 0.9437486 * 1.5070945 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 125.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 131.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023597748 -76.023597748 0.002199430 0.001445926 2 1 0 -76.023613182 -0.000015434 0.000616177 0.000431624 3 2 0 -76.023613839 -0.000000657 0.000175852 0.000140947 4 3 0 -76.023613945 -0.000000106 0.000021393 0.000014662 5 4 0 -76.023613947 -0.000000002 0.000012434 0.000006061 6 5 0 -76.023613947 0.000000000 0.000001712 0.000001151 7 6 0 -76.023613947 0.000000000 0.000000533 0.000000327 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0236139471 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 137.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 137.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 150.00% NSERCH= 4 ENERGY= -76.0236139 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 0.0009210 2 H 1.0 -0.0006799 0.0000000 -0.0004605 3 H 1.0 0.0006799 0.0000000 -0.0004605 MAXIMUM GRADIENT = 0.0009210 RMS GRADIENT = 0.0004941 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000756285 PREDICTED ENERGY CHANGE WAS -0.0000690526 RATIO= 1.095 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001616 RADIUS OF STEP TAKEN= 0.00162 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0451657929 H 1.0 0.7529959671 0.0000000000 -0.5225828964 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0451657929 H 1.0 -0.7529959671 0.0000000000 -0.5225828964 H 1.0 0.7529959671 0.0000000000 -0.5225828964 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 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 150.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 13899 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 156.25% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-05 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -76.023614689 -76.023614689 0.000270305 0.000204497 2 1 0 -76.023614986 -0.000000297 0.000134830 0.000099883 3 2 0 -76.023615016 -0.000000030 0.000026321 0.000022419 4 3 0 -76.023615019 -0.000000003 0.000009343 0.000005188 5 4 0 -76.023615019 0.000000000 0.000002394 0.000001202 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -76.0236150190 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 162.50% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 162.50% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 87.50% NSERCH= 5 ENERGY= -76.0236150 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 0.0000000 0.0000000 -0.0000097 2 H 1.0 0.0000080 0.0000000 0.0000048 3 H 1.0 -0.0000080 0.0000000 0.0000048 MAXIMUM GRADIENT = 0.0000097 RMS GRADIENT = 0.0000055 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0451657929 H 1.0 0.7529959671 0.0000000000 -0.5225828964 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 0.0451657929 H 1.0 -0.7529959671 0.0000000000 -0.5225828964 H 1.0 0.7529959671 0.0000000000 -0.5225828964 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 NUCLEAR ENERGY = 9.3295314176 ELECTRONIC ENERGY = -85.3531464366 TOTAL ENERGY = -76.0236150190 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -20.5573 -1.3465 -0.7139 -0.5683 -0.4976 A1 A1 B1 A1 B2 1 O 1 S -0.994665 0.210625 0.000000 -0.072599 0.000000 2 O 1 S -0.021212 -0.471365 0.000000 0.161974 0.000000 3 O 1 X 0.000000 0.000000 -0.502658 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.638049 5 O 1 Z 0.001552 0.085763 0.000000 0.557010 0.000000 6 O 1 S -0.004287 -0.418063 0.000000 0.336497 0.000000 7 O 1 X 0.000000 0.000000 -0.272551 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.500507 9 O 1 Z -0.000193 0.031480 0.000000 0.392725 0.000000 10 O 1 XX 0.003757 -0.006107 0.000000 0.000948 0.000000 11 O 1 YY 0.003946 -0.001333 0.000000 0.009843 0.000000 12 O 1 ZZ 0.003804 -0.008117 0.000000 -0.037022 0.000000 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.000000 0.033235 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 -0.027592 16 H 2 S 0.000004 -0.148360 0.243567 -0.142986 0.000000 17 H 2 S 0.000340 -0.012888 0.127749 -0.087812 0.000000 18 H 2 X 0.000372 -0.022034 0.011607 -0.014912 0.000000 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.020795 20 H 2 Z 0.000252 -0.013411 0.018916 0.006308 0.000000 21 H 3 S 0.000004 -0.148360 -0.243567 -0.142986 0.000000 22 H 3 S 0.000340 -0.012888 -0.127749 -0.087812 0.000000 23 H 3 X -0.000372 0.022034 0.011607 0.014912 0.000000 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.020795 25 H 3 Z 0.000252 -0.013411 -0.018916 0.006308 0.000000 6 7 8 9 10 0.2153 0.3084 1.0169 1.0930 1.1346 A1 B1 B1 A1 A1 1 O 1 S -0.101676 0.000000 0.000000 -0.051318 0.000727 2 O 1 S 0.053758 0.000000 0.000000 0.016703 -0.873671 3 O 1 X 0.000000 -0.325527 -0.138979 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 1 Z -0.208225 0.000000 0.000000 -0.609926 -0.519142 6 O 1 S 1.458355 0.000000 0.000000 0.024928 1.530208 7 O 1 X 0.000000 -0.869887 -0.406731 0.000000 0.000000 8 O 1 Y 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 1 Z -0.504119 0.000000 0.000000 0.474412 0.780929 10 O 1 XX -0.054527 0.000000 0.000000 -0.345242 -0.196261 11 O 1 YY -0.074338 0.000000 0.000000 0.106109 -0.361605 12 O 1 ZZ -0.044232 0.000000 0.000000 -0.117745 -0.315008 13 O 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 1 XZ 0.000000 0.039668 -0.277349 0.000000 0.000000 15 O 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 2 S -0.052615 -0.050623 -0.767697 -0.552530 0.486310 17 H 2 S -1.060568 -1.443755 0.577559 0.487976 -0.398149 18 H 2 X -0.003855 -0.016203 0.055357 0.203986 -0.011296 19 H 2 Y 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 2 Z -0.001625 -0.009188 0.107344 0.073178 0.028718 21 H 3 S -0.052615 0.050623 0.767697 -0.552530 0.486310 22 H 3 S -1.060568 1.443755 -0.577559 0.487976 -0.398149 23 H 3 X 0.003855 -0.016203 0.055357 -0.203986 0.011296 24 H 3 Y 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 3 Z -0.001625 0.009188 -0.107344 0.073178 0.028718 11 12 13 14 15 1.1690 1.2955 1.4117 1.8025 1.8295 B2 B1 A1 A2 A1 1 O 1 S 0.000000 0.000000 0.082134 0.000000 -0.028357 2 O 1 S 0.000000 0.000000 1.411903 0.000000 -0.285804 3 O 1 X 0.000000 0.868991 0.000000 0.000000 0.000000 4 O 1 Y 0.962344 0.000000 0.000000 0.000000 0.000000 5 O 1 Z 0.000000 0.000000 -0.413169 0.000000 0.035012 6 O 1 S 0.000000 0.000000 -3.616348 0.000000 0.829759 7 O 1 X 0.000000 -1.798763 0.000000 0.000000 0.000000 8 O 1 Y -1.044154 0.000000 0.000000 0.000000 0.000000 9 O 1 Z 0.000000 0.000000 1.061190 0.000000 -0.473944 10 O 1 XX 0.000000 0.000000 0.595885 0.000000 0.234997 11 O 1 YY 0.000000 0.000000 0.313150 0.000000 0.277181 12 O 1 ZZ 0.000000 0.000000 0.351206 0.000000 -0.787998 13 O 1 XY 0.000000 0.000000 0.000000 0.668952 0.000000 14 O 1 XZ 0.000000 0.165308 0.000000 0.000000 0.000000 15 O 1 YZ 0.013811 0.000000 0.000000 0.000000 0.000000 16 H 2 S 0.000000 -0.132760 0.327424 0.000000 -0.228925 17 H 2 S 0.000000 -0.998234 0.805088 0.000000 -0.137228 18 H 2 X 0.000000 -0.182257 -0.001520 0.000000 -0.171591 19 H 2 Y 0.014834 0.000000 0.000000 -0.351398 0.000000 20 H 2 Z 0.000000 -0.130543 0.111856 0.000000 0.259597 21 H 3 S 0.000000 0.132760 0.327424 0.000000 -0.228925 22 H 3 S 0.000000 0.998234 0.805088 0.000000 -0.137228 23 H 3 X 0.000000 -0.182257 0.001520 0.000000 0.171591 24 H 3 Y 0.014834 0.000000 0.000000 0.351398 0.000000 25 H 3 Z 0.000000 0.130543 0.111856 0.000000 0.259597 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -123.3392331238 TWO ELECTRON ENERGY = 37.9860866872 NUCLEAR REPULSION ENERGY = 9.3295314176 ------------------ TOTAL ENERGY = -76.0236150190 ELECTRON-ELECTRON POTENTIAL ENERGY = 37.9860866872 NUCLEUS-ELECTRON POTENTIAL ENERGY = -199.2038518700 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.3295314176 ------------------ TOTAL POTENTIAL ENERGY = -151.8882337652 TOTAL KINETIC ENERGY = 75.8646187462 VIRIAL RATIO (V/T) = 2.0020957895 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -47.3670513103 BARE H ENERGY= -123.3392331238 ELECTRONIC ENERGY = -85.3531422170 KINETIC ENERGY= 75.8646187462 N-N REPULSION= 9.3295314176 TOTAL ENERGY= -76.0236107995 SIGMA PART(1+2)= -77.7513006341 (K,V1,2)= 71.3238032902 -180.4545683260 31.3794644016 PI PART(1+2)= -7.6018415829 (K,V1,2)= 4.5408154560 -18.7492835440 6.6066265051 SIGMA SKELETON, ERROR= -68.4217692166 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.000225 1.638449 1.284444 1.769745 1.977821 2 -0.000113 0.180776 0.357778 0.115127 0.011090 3 -0.000113 0.180776 0.357778 0.115127 0.011090 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99539 1.97726 2 O 1 S 0.89421 0.68156 3 O 1 X 0.80332 0.71541 4 O 1 Y 1.14259 1.10723 5 O 1 Z 0.95126 0.88701 6 O 1 S 0.88677 0.46337 7 O 1 X 0.46694 0.54945 8 O 1 Y 0.83314 0.82118 9 O 1 Z 0.66474 0.70661 10 O 1 XX 0.00852 0.18026 11 O 1 YY 0.00518 0.16427 12 O 1 ZZ 0.00235 0.16667 13 O 1 XY 0.00000 0.00000 14 O 1 XZ 0.01419 0.02198 15 O 1 YZ 0.00209 0.00079 16 H 2 S 0.49503 0.44959 17 H 2 S 0.12629 0.21549 18 H 2 X 0.01844 0.04274 19 H 2 Y 0.01109 0.03540 20 H 2 Z 0.01380 0.03526 21 H 3 S 0.49503 0.44959 22 H 3 S 0.12629 0.21549 23 H 3 X 0.01844 0.04274 24 H 3 Y 0.01109 0.03540 25 H 3 Z 0.01380 0.03526 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.0429793 2 0.3138523 0.3756888 3 0.3138523 -0.0248830 0.3756888 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.670684 -0.670684 8.443046 -0.443046 2 H 0.664658 0.335342 0.778477 0.221523 3 H 0.664658 0.335342 0.778477 0.221523 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.943 0.884 1 3 0.943 0.884 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.768 1.768 0.000 2 H 0.883 0.883 0.000 3 H 0.883 0.883 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 -0.034721 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.147600 2.147600 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 87.50% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -76.0236150190 0.000000000E+00 0.000000000E+00-9.692236569E-06 8.046764906E-06 0.000000000E+00 4.846117789E-06-8.046764906E-06 0.000000000E+00 4.846117789E-06 0.000000000E+00 1.088682321E-16-2.147599917E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 87.50% 1044675 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jan 31 08:06:28 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 1月 31 08:06:31 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 318 1月 31 08:06 /work1/user/scr/c5_gms.F05 -rw-r--r-- 1 user chem 180012 1月 31 08:06 /work1/user/scr/c5_gms.F08 -rw-r--r-- 1 user chem 368280 1月 31 08:06 /work1/user/scr/c5_gms.F10 0.306u 0.072s 0:03.39 10.9% 0+0k 0+0io 5568pf+0w