1 ****************************************************** * GAMESS VERSION = 1 DEC 1998 * * 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) * *********** POWER MACINTOSH (MAC) VERSION ************ EXECUTION OF GAMESS BEGUN 16:59:53 02-03-2000 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE UNITS=ANGS $END INPUT CARD> $SYSTEM TIMLIM=600 MEMORY=200000 $END INPUT CARD> $SCF DIRSCF=.True. $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $BASIS GBASIS=N21 NGAUSS=3 NDFUNC=1 $END INPUT CARD> $DATA INPUT CARD>RHF/6-31G*//RHF/3-21G* Cl2O INPUT CARD>Cnv 2 INPUT CARD> INPUT CARD>O 8.0 0.00000 0.0 0.0 INPUT CARD>Cl1 17.0 -1.5298 0.0 0.12681 INPUT CARD> $END 200000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=POPLE NDFUNC= 1 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- RHF/6-31G*//RHF/3-21G* Cl2O 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 .0000000000 .0000000000 .0000000000 CL1 17.0 2.8909028160 .0000000000 .2396361525 CL1 17.0 -2.8909028160 .0000000000 .2396361525 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.5350468 * 1.5350468 * 2 CL1 1.5350468 * .0000000 3.0596000 3 CL1 1.5350468 * 3.0596000 .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 PRIM EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 322.037000 3.209593 ( .059239) 1 S 2 48.430800 4.599140 ( .351500) 1 S 3 10.420600 2.925183 ( .707658) 2 L 4 7.402940 -1.293695 ( -.404453) 4.257230 ( .244586) 2 L 5 1.576200 1.224712 ( 1.221560) 2.149757 ( .853955) 3 L 6 .373684 .340634 ( 1.000000) .416458 ( 1.000000) CL1 9 S 7 1376.400000 10.401232 ( .064583) 9 S 8 207.857000 14.839930 ( .380363) 9 S 9 45.155400 8.419645 ( .678190) 10 L 10 60.801400 -1.532653 ( -.098764) 26.281741 ( .108598) 10 L 11 13.976500 .263431 ( .051134) 17.668515 ( .458682) 10 L 12 3.887100 1.955919 ( .991337) 4.683187 ( .601962) 11 L 13 1.352990 -.198847 ( -.222401) .455964 ( .219216) 11 L 14 .526955 .521254 ( 1.182520) .526257 ( .822321) 12 L 15 .166714 .185947 ( 1.000000) .151847 ( 1.000000) 13 D 16 .750000 .994871 ( 1.000000) TOTAL NUMBER OF SHELLS = 13 TOTAL NUMBER OF BASIS FUNCTIONS = 47 NUMBER OF ELECTRONS = 42 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21 NUMBER OF OCCUPIED ORBITALS (BETA ) = 21 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 143.7510427492 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 30 NPRINT= 7 IREST = 0 COORD =UNIQUE ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 0 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= F FRIEND= CITYP =NONE ISPHER= -1 QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY= 200000 TIMLIM= 36000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL ---------------- 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 INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = T AOINTS =DUP ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 19 A2 = 5 B1 = 16 B2 = 7 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = .22 TOTAL CPU TIME = .1 ( .0 MIN) TOTAL WALL CLOCK TIME= .1 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)= .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 .0000000000 .0000000000 .0000000000 CL1 17.0 -1.5298000000 .0000000000 .1268100000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 .0000000000 CL1 17.0 1.5298000000 .0000000000 .1268100000 CL1 17.0 -1.5298000000 .0000000000 .1268100000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .02 TOTAL CPU TIME = .2 ( .0 MIN) TOTAL WALL CLOCK TIME= .2 SECONDS, CPU UTILIZATION IS 100.00% GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 TOLZ = 1.0E-08 TOLE = 1.0E-05 MIX = F PRTMO = F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 16495 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 21 ORBITALS ARE OCCUPIED ( 11 CORE ORBITALS). 12=A1 13=B1 14=A1 15=B2 16=A1 17=B1 18=A2 19=B1 20=A1 21=B2 22=A1 23=B1 24=A1 25=A1 26=A1 27=A1 28=A1 29=A1 30=A1 31=A1 ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = .33 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .02 TOTAL CPU TIME = .5 ( .0 MIN) TOTAL WALL CLOCK TIME= .5 SECONDS, CPU UTILIZATION IS 100.00% ------------------- RHF SCF CALCULATION ------------------- NUCLEAR ENERGY = 143.7510427492 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY CONV= 2.00E-05 SOSCF WILL OPTIMIZE 546 ORBITAL ROTATIONS, SOGTOL= .250 MEMORY REQUIRED FOR RHF STEP= 34183 WORDS. DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T SCHWARZ INEQUALITY OVERHEAD: 1093 INTEGRALS, T= .00 NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. 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CL 3 S .000343 .000000 .006825 .000000 -.008969 31 CL 3 X .000642 .000000 .008592 .000000 -.017726 32 CL 3 Y .000000 -.001261 .000000 -.022350 .000000 33 CL 3 Z .001304 .000000 -.023185 .000000 .003898 34 CL 3 S -.001530 .000000 -.036410 .000000 .206356 35 CL 3 X -.002408 .000000 -.029763 .000000 .100397 36 CL 3 Y .000000 .004523 .000000 .086757 .000000 37 CL 3 Z -.004682 .000000 .089655 .000000 -.016282 38 CL 3 S .001227 .000000 .045442 .000000 -.429621 39 CL 3 X .001994 .000000 .049642 .000000 -.383734 40 CL 3 Y .000000 -.004614 .000000 -.096318 .000000 41 CL 3 Z .004888 .000000 -.100722 .000000 .032654 42 CL 3 XX .000907 .000000 -.048752 .000000 -.710814 43 CL 3 YY -.611650 .000000 -.047397 .000000 .390007 44 CL 3 ZZ .610448 .000000 .101597 .000000 .390671 45 CL 3 XY .000000 -.044507 .000000 -.650899 .000000 46 CL 3 XZ .046339 .000000 -.648572 .000000 .060365 47 CL 3 YZ .000000 -.705699 .000000 .086156 .000000 41 42 43 44 45 1.5480 1.9561 1.9579 2.7020 3.3115 B1 B2 A1 B1 A1 1 O 1 S 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3 Y .000000 -.269857 .000000 .000000 .000000 41 CL 3 Z .031887 .000000 -.267597 -.075390 .033739 42 CL 3 XX -.694052 .000000 -.057907 .488221 -.362562 43 CL 3 YY .415396 .000000 -.002501 -.256999 .022529 44 CL 3 ZZ .402441 .000000 .045361 -.244320 .022622 45 CL 3 XY .000000 -.325586 .000000 .000000 .000000 46 CL 3 XZ .134243 .000000 -.320286 -.120058 .020533 47 CL 3 YZ .000000 .027843 .000000 .000000 .000000 46 47 4.1820 4.3714 A1 B1 1 O 1 S -.018953 .000000 2 O 1 S .080702 .000000 3 O 1 X .000000 -.076541 4 O 1 Y .000000 .000000 5 O 1 Z .001977 .000000 6 O 1 S -.128871 .000000 7 O 1 X .000000 .531377 8 O 1 Y .000000 .000000 9 O 1 Z .012899 .000000 10 CL 2 S .085971 .083769 11 CL 2 S -1.100503 -1.104994 12 CL 2 X .005691 -.039201 13 CL 2 Y .000000 .000000 14 CL 2 Z -.000156 -.002816 15 CL 2 S 3.433292 3.445270 16 CL 2 X -.021249 .182167 17 CL 2 Y .000000 .000000 18 CL 2 Z .001461 .011490 19 CL 2 S .531220 .456341 20 CL 2 X .003976 .034637 21 CL 2 Y .000000 .000000 22 CL 2 Z -.008435 .019423 23 CL 2 XX -1.600545 -1.785124 24 CL 2 YY -1.620103 -1.623800 25 CL 2 ZZ -1.619354 -1.626513 26 CL 2 XY .000000 .000000 27 CL 2 XZ .006683 -.027589 28 CL 2 YZ .000000 .000000 29 CL 3 S .085971 -.083769 30 CL 3 S -1.100503 1.104994 31 CL 3 X -.005691 -.039201 32 CL 3 Y .000000 .000000 33 CL 3 Z -.000156 .002816 34 CL 3 S 3.433292 -3.445270 35 CL 3 X .021249 .182167 36 CL 3 Y .000000 .000000 37 CL 3 Z .001461 -.011490 38 CL 3 S .531220 -.456341 39 CL 3 X -.003976 .034637 40 CL 3 Y .000000 .000000 41 CL 3 Z -.008435 -.019423 42 CL 3 XX -1.600545 1.785124 43 CL 3 YY -1.620103 1.623800 44 CL 3 ZZ -1.619354 1.626513 45 CL 3 XY .000000 .000000 46 CL 3 XZ -.006683 -.027589 47 CL 3 YZ .000000 .000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.55 TOTAL CPU TIME = 5.1 ( .1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1652.9780498267 TWO ELECTRON ENERGY = 520.2058021062 NUCLEAR REPULSION ENERGY = 143.7510427492 ------------------ TOTAL ENERGY = -989.0212049713 ELECTRON-ELECTRON POTENTIAL ENERGY = 520.2058021062 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2635.0653650277 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 143.7510427492 ------------------ TOTAL POTENTIAL ENERGY = -1971.1085201722 TOTAL KINETIC ENERGY = 982.0873152009 VIRIAL RATIO (V/T) = 2.0070603598 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -612.5664374648 BARE H ENERGY= -1652.9780498267 ELECTRONIC ENERGY = -1132.7722436458 KINETIC ENERGY= 982.0873152009 N-N REPULSION= 143.7510427492 TOTAL ENERGY= -989.0212008966 SIGMA PART(1+2)= -987.7648495689 (K,V1,2)= 885.9917282474 -2284.3929785809 410.6364007645 PI PART(1+2)= -145.0073940768 (K,V1,2)= 96.0955869535 -350.6723864467 109.5694054164 SIGMA SKELETON, ERROR= -844.0138068197 .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 -.000090 .000004 1.996355 -.001045 -.000038 2 1.000045 .999998 .001823 1.000523 1.000019 3 1.000045 .999998 .001823 1.000523 1.000019 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -.004691 -.000339 -.000007 .000000 .000044 2 1.002346 1.000169 1.000003 1.000000 .999978 3 1.002346 1.000169 1.000003 1.000000 .999978 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000044 1.439649 .452415 .307969 .716417 2 .999978 .280176 .773792 .846016 .641791 3 .999978 .280176 .773792 .846016 .641791 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.228480 1.215259 .000000 .000631 .719313 2 .385760 .392370 1.000000 .999684 .640343 3 .385760 .392370 1.000000 .999684 .640343 21 2.000000 1 .724142 2 .637929 3 .637929 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98392 1.97606 2 O 1 S .38736 .52173 3 O 1 X .47594 .46458 4 O 1 Y .88380 .91081 5 O 1 Z .86934 .89534 6 O 1 S 1.37698 .92422 7 O 1 X .68769 .67333 8 O 1 Y 1.06887 1.03470 9 O 1 Z 1.06061 1.02792 10 CL 2 S 1.99480 1.99713 11 CL 2 S 1.86767 1.88087 12 CL 2 X 1.95390 1.92001 13 CL 2 Y 1.97511 1.95957 14 CL 2 Z 1.97504 1.95945 15 CL 2 S 1.23484 .63769 16 CL 2 X .51733 .50626 17 CL 2 Y 1.18288 1.14129 18 CL 2 Z 1.18108 1.13947 19 CL 2 S .76859 .59354 20 CL 2 X .13866 .35128 21 CL 2 Y .84363 .89669 22 CL 2 Z .83985 .89391 23 CL 2 XX .04877 .28768 24 CL 2 YY .01855 .28113 25 CL 2 ZZ .01861 .28084 26 CL 2 XY .02190 .02950 27 CL 2 XZ .02137 .02914 28 CL 2 YZ .00015 .00020 29 CL 3 S 1.99480 1.99713 30 CL 3 S 1.86767 1.88087 31 CL 3 X 1.95390 1.92001 32 CL 3 Y 1.97511 1.95957 33 CL 3 Z 1.97504 1.95945 34 CL 3 S 1.23484 .63769 35 CL 3 X .51733 .50626 36 CL 3 Y 1.18288 1.14129 37 CL 3 Z 1.18108 1.13947 38 CL 3 S .76859 .59354 39 CL 3 X .13866 .35128 40 CL 3 Y .84363 .89669 41 CL 3 Z .83985 .89391 42 CL 3 XX .04877 .28768 43 CL 3 YY .01855 .28113 44 CL 3 ZZ .01861 .28084 45 CL 3 XY .02190 .02950 46 CL 3 XZ .02137 .02914 47 CL 3 YZ .00015 .00020 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.7431683 2 .0256720 16.5816245 3 .0256720 -.0045527 16.5816245 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.794512 -.794512 8.428694 -.428694 2 CL1 16.602744 .397256 16.785653 .214347 3 CL1 16.602744 .397256 16.785653 .214347 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.535 .733 1 3 1.535 .733 2 3 3.060 .085 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.466 1.466 .000 2 CL1 .818 .818 .000 3 CL1 .818 .818 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .195032 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 .312766 .312766 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .28 TOTAL CPU TIME = 5.3 ( .1 MIN) TOTAL WALL CLOCK TIME= 5.3 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .07 TOTAL CPU TIME = 5.4 ( .1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. SCHWARZ SCREENING SKIPPED 441 BLOCKS, COMPUTED 1507 BLOCKS ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.07 TOTAL CPU TIME = 6.5 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -989.0212050 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0446346 2 CL1 17.0 -.0807671 .0000000 -.0223173 3 CL1 17.0 .0807671 .0000000 -.0223173 MAXIMUM GRADIENT = .0807671 RMS GRADIENT = .0422098 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .379707 TRIM/QA LAMBDA FOR NON-TS MODES = -.08860596 TRIM/QA STEP HAS LENGTH = .300000 RADIUS OF STEP TAKEN= .30000 CURRENT TRUST RADIUS= .30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.0559641320 CL1 17.0 -1.6310536280 .0000000000 .1547920660 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.0559641320 CL1 17.0 1.6310536280 .0000000000 .1547920660 CL1 17.0 -1.6310536280 .0000000000 .1547920660 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.6446137 * 1.6446137 * 2 CL1 1.6446137 * .0000000 3.2621073 3 CL1 1.6446137 * 3.2621073 .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .22 TOTAL CPU TIME = 6.7 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .18 TOTAL CPU TIME = 6.9 ( .1 MIN) TOTAL WALL CLOCK TIME= 6.9 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.025159996 -989.025159996 .038378500 .044305465 104565 539 2 1 0 -989.038730486 -.013570490 .027399291 .012033444 104276 644 3 2 0 -989.041316048 -.002585562 .011387845 .008736748 104227 651 4 3 0 -989.041785766 -.000469719 .014816979 .003180162 103841 672 5 4 0 -989.042039100 -.000253334 .005230033 .001885255 103946 667 6 5 0 -989.042089160 -.000050060 .003696890 .001090920 103343 693 7 6 0 -989.042113367 -.000024207 .000872376 .000477418 103314 696 8 7 0 -989.042115629 -.000002262 .000317009 .000190227 101435 757 9 8 0 -989.042116072 -.000000442 .000131250 .000068920 100727 779 10 9 0 -989.042116119 -.000000047 .000041081 .000024595 99745 808 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.4 SECONDS ( .3 SEC/ITER) FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .3 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.0421161187 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.88 TOTAL CPU TIME = 10.8 ( .2 MIN) TOTAL WALL CLOCK TIME= 10.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 10.9 ( .2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 11.9 ( .2 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 1 ENERGY= -989.0421161 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0561220 2 CL1 17.0 .0037261 .0000000 -.0280610 3 CL1 17.0 -.0037261 .0000000 -.0280610 MAXIMUM GRADIENT = .0561220 RMS GRADIENT = .0229790 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0209111474 PREDICTED ENERGY CHANGE WAS -.0229816830 RATIO= .910 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .329103 RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .50000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.1915042876 CL1 17.0 -1.6682885076 .0000000000 .2225621438 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.1915042876 CL1 17.0 1.6682885076 .0000000000 .2225621438 CL1 17.0 -1.6682885076 .0000000000 .2225621438 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7189059 * 1.7189059 * 2 CL1 1.7189059 * .0000000 3.3365770 3 CL1 1.7189059 * 3.3365770 .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .33 TOTAL CPU TIME = 12.2 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .17 TOTAL CPU TIME = 12.4 ( .2 MIN) TOTAL WALL CLOCK TIME= 12.4 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.040353640 -989.040353640 .036690383 .036504718 102875 610 2 1 0 -989.058110118 -.017756478 .052047359 .014945390 102718 663 3 2 0 -989.063119167 -.005009049 .013888932 .009192308 102684 667 4 3 0 -989.063840630 -.000721463 .006935611 .003394555 102267 695 5 4 0 -989.064030085 -.000189455 .002963382 .001166804 102074 710 6 5 0 -989.064060237 -.000030152 .002244428 .000624716 101189 742 7 6 0 -989.064072740 -.000012503 .000989347 .000280471 101044 748 8 7 0 -989.064074660 -.000001920 .000424482 .000200697 100011 785 9 8 0 -989.064075095 -.000000436 .000093541 .000060254 99362 803 10 9 0 -989.064075139 -.000000044 .000023801 .000013578 98731 822 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.7 SECONDS ( .4 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .5 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.0640751395 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.42 TOTAL CPU TIME = 16.8 ( .3 MIN) TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .12 TOTAL CPU TIME = 16.9 ( .3 MIN) TOTAL WALL CLOCK TIME= 16.9 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.00 TOTAL CPU TIME = 17.9 ( .3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 2 ENERGY= -989.0640751 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0602648 2 CL1 17.0 .0295392 .0000000 -.0301324 3 CL1 17.0 -.0295392 .0000000 -.0301324 MAXIMUM GRADIENT = .0602648 RMS GRADIENT = .0282703 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0219590208 PREDICTED ENERGY CHANGE WAS -.0105188788 RATIO= 2.088 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 7.125759 TRIM/QA LAMBDA FOR NON-TS MODES = -.18426355 TRIM/QA STEP HAS LENGTH = .329103 RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.3330511667 CL1 17.0 -1.6800421179 .0000000000 .2933355833 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.3330511667 CL1 17.0 1.6800421179 .0000000000 .2933355833 CL1 17.0 -1.6800421179 .0000000000 .2933355833 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7930147 * 1.7930147 * 2 CL1 1.7930147 * .0000000 3.3600842 3 CL1 1.7930147 * 3.3600842 .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .25 TOTAL CPU TIME = 18.1 ( .3 MIN) TOTAL WALL CLOCK TIME= 18.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .20 TOTAL CPU TIME = 18.4 ( .3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.063560489 -989.063560489 .039507587 .033495807 101773 623 2 1 0 -989.076056679 -.012496190 .029323433 .012925882 101541 690 3 2 0 -989.079255430 -.003198751 .009049397 .008043877 101468 696 4 3 0 -989.079856016 -.000600586 .005240646 .002580418 100695 737 5 4 0 -989.079977264 -.000121247 .001682022 .001110333 100351 749 6 5 0 -989.079988147 -.000010883 .000517931 .000281063 99350 789 7 6 0 -989.079989820 -.000001673 .000156219 .000086834 98789 809 8 7 0 -989.079989968 -.000000148 .000097403 .000038598 97702 827 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.9 SECONDS ( .4 SEC/ITER) FOCK TIME ON FIRST ITERATION= .3, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .4 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.0799899682 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.63 TOTAL CPU TIME = 22.0 ( .4 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .12 TOTAL CPU TIME = 22.1 ( .4 MIN) TOTAL WALL CLOCK TIME= 22.1 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .93 TOTAL CPU TIME = 23.0 ( .4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 3 ENERGY= -989.0799900 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0235773 2 CL1 17.0 .0512017 .0000000 -.0117887 3 CL1 17.0 -.0512017 .0000000 -.0117887 MAXIMUM GRADIENT = .0512017 RMS GRADIENT = .0259852 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0159148287 PREDICTED ENERGY CHANGE WAS -.0214125286 RATIO= .743 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .342042 TRIM/QA LAMBDA FOR NON-TS MODES = -.00569229 TRIM/QA STEP HAS LENGTH = .329103 RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.4513469149 CL1 17.0 -1.6117093033 .0000000000 .3524834574 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.4513469149 CL1 17.0 1.6117093033 .0000000000 .3524834574 CL1 17.0 -1.6117093033 .0000000000 .3524834574 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.8010414 * 1.8010414 * 2 CL1 1.8010414 * .0000000 3.2234186 3 CL1 1.8010414 * 3.2234186 .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .08 TOTAL CPU TIME = 23.1 ( .4 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .22 TOTAL CPU TIME = 23.3 ( .4 MIN) TOTAL WALL CLOCK TIME= 23.3 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.086980153 -989.086980153 .020217958 .020156273 104079 549 2 1 0 -989.093522401 -.006542247 .021276703 .010316025 103635 664 3 2 0 -989.095715325 -.002192925 .010984404 .005385130 103519 674 4 3 0 -989.096047704 -.000332378 .003089477 .003227819 102782 718 5 4 0 -989.096131477 -.000083773 .001395035 .000729275 102110 739 6 5 0 -989.096139083 -.000007606 .000473389 .000195809 101066 768 7 6 0 -989.096139857 -.000000774 .000294365 .000127635 100324 794 8 7 0 -989.096140068 -.000000211 .000060607 .000040252 99604 809 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.7 SECONDS ( .3 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .3 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.0961400678 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.17 TOTAL CPU TIME = 26.5 ( .4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .07 TOTAL CPU TIME = 26.6 ( .4 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = .97 TOTAL CPU TIME = 27.5 ( .5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 4 ENERGY= -989.0961401 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 -.0064981 2 CL1 17.0 .0500299 .0000000 .0032491 3 CL1 17.0 -.0500299 .0000000 .0032491 MAXIMUM GRADIENT = .0500299 RMS GRADIENT = .0237331 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0161500997 PREDICTED ENERGY CHANGE WAS -.0108729201 RATIO= 1.485 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .567160 TRIM/QA LAMBDA FOR NON-TS MODES = -.06681224 TRIM/QA STEP HAS LENGTH = .329103 RADIUS OF STEP TAKEN= .32910 CURRENT TRUST RADIUS= .32910 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5021515162 CL1 17.0 -1.4966921049 .0000000000 .3778857581 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5021515162 CL1 17.0 1.4966921049 .0000000000 .3778857581 CL1 17.0 -1.4966921049 .0000000000 .3778857581 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7362468 * 1.7362468 * 2 CL1 1.7362468 * .0000000 2.9933842 * 3 CL1 1.7362468 * 2.9933842 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .08 TOTAL CPU TIME = 27.6 ( .5 MIN) TOTAL WALL CLOCK TIME= 27.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .20 TOTAL CPU TIME = 27.8 ( .5 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.104986313 -989.104986313 .017977802 .019122997 109060 483 2 1 0 -989.109914805 -.004928493 .023048026 .009077144 108564 580 3 2 0 -989.111245291 -.001330486 .011605998 .006659514 108489 586 4 3 0 -989.111568004 -.000322713 .003939775 .001848995 107622 635 5 4 0 -989.111608871 -.000040867 .000628394 .000535494 106688 669 6 5 0 -989.111611332 -.000002461 .000252858 .000150660 105098 723 7 6 0 -989.111611584 -.000000252 .000127165 .000065883 103076 768 8 7 0 -989.111611628 -.000000045 .000031951 .000017149 101427 795 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.8 SECONDS ( .3 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .2 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.1116116283 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.23 TOTAL CPU TIME = 31.1 ( .5 MIN) TOTAL WALL CLOCK TIME= 31.1 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 31.1 ( .5 MIN) TOTAL WALL CLOCK TIME= 31.1 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.05 TOTAL CPU TIME = 32.2 ( .5 MIN) TOTAL WALL CLOCK TIME= 32.2 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 5 ENERGY= -989.1116116 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 -.0027548 2 CL1 17.0 .0227902 .0000000 .0013774 3 CL1 17.0 -.0227902 .0000000 .0013774 MAXIMUM GRADIENT = .0227902 RMS GRADIENT = .0108021 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0154715605 PREDICTED ENERGY CHANGE WAS -.0140243299 RATIO= 1.103 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .278075 RADIUS OF STEP TAKEN= .27808 CURRENT TRUST RADIUS= .46542 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5459529787 CL1 17.0 -1.3998014505 .0000000000 .3997864894 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5459529787 CL1 17.0 1.3998014505 .0000000000 .3997864894 CL1 17.0 -1.3998014505 .0000000000 .3997864894 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.6893393 * 1.6893393 * 2 CL1 1.6893393 * .0000000 2.7996029 * 3 CL1 1.6893393 * 2.7996029 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 32.3 ( .5 MIN) TOTAL WALL CLOCK TIME= 32.3 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .20 TOTAL CPU TIME = 32.5 ( .5 MIN) TOTAL WALL CLOCK TIME= 32.5 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.108927357 -989.108927357 .017938260 .017237834 113489 425 2 1 0 -989.113164621 -.004237263 .019567536 .007363088 113146 515 3 2 0 -989.114230407 -.001065786 .009789317 .004720427 113057 521 4 3 0 -989.114438065 -.000207658 .002176766 .001840914 112405 563 5 4 0 -989.114464339 -.000026274 .000470469 .000458142 111349 609 6 5 0 -989.114466069 -.000001730 .000206803 .000102700 109602 662 7 6 0 -989.114466225 -.000000156 .000105600 .000052733 106311 735 8 7 0 -989.114466252 -.000000028 .000014881 .000007690 105563 752 9 8 0 -989.114466254 -.000000001 .000004524 .000001529 99501 825 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.3 SECONDS ( .4 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .6 SECONDS ( .1 SEC/ITER) FINAL ENERGY IS -989.1144662537 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 4.08 TOTAL CPU TIME = 36.5 ( .6 MIN) TOTAL WALL CLOCK TIME= 36.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 36.6 ( .6 MIN) TOTAL WALL CLOCK TIME= 36.6 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.10 TOTAL CPU TIME = 37.8 ( .6 MIN) TOTAL WALL CLOCK TIME= 37.8 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 6 ENERGY= -989.1144663 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0045391 2 CL1 17.0 -.0092102 .0000000 -.0022695 3 CL1 17.0 .0092102 .0000000 -.0022695 MAXIMUM GRADIENT = .0092102 RMS GRADIENT = .0047207 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0028546255 PREDICTED ENERGY CHANGE WAS -.0040017981 RATIO= .713 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .064658 RADIUS OF STEP TAKEN= .06466 CURRENT TRUST RADIUS= .27808 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5418388510 CL1 17.0 -1.4237316464 .0000000000 .3977294255 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5418388510 CL1 17.0 1.4237316464 .0000000000 .3977294255 CL1 17.0 -1.4237316464 .0000000000 .3977294255 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7058137 * 1.7058137 * 2 CL1 1.7058137 * .0000000 2.8474633 * 3 CL1 1.7058137 * 2.8474633 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .23 TOTAL CPU TIME = 38.0 ( .6 MIN) TOTAL WALL CLOCK TIME= 38.0 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .20 TOTAL CPU TIME = 38.2 ( .6 MIN) TOTAL WALL CLOCK TIME= 38.2 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.114474722 -989.114474722 .004354933 .005228798 112355 441 2 1 0 -989.114726398 -.000251676 .003790804 .001797738 111146 584 3 2 0 -989.114782530 -.000056132 .002073370 .001410784 110656 606 4 3 0 -989.114794822 -.000012292 .001058043 .000337952 109338 649 5 4 0 -989.114797428 -.000002606 .000127471 .000125921 108523 667 6 5 0 -989.114797527 -.000000099 .000067434 .000036778 105536 741 7 6 0 -989.114797538 -.000000011 .000016455 .000012309 101507 787 8 7 0 -989.114797538 .000000001 .000009324 .000004887 99015 830 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 3.0 SECONDS ( .4 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .5 SECONDS ( .1 SEC/ITER) FINAL ENERGY IS -989.1147975378 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 3.73 TOTAL CPU TIME = 41.9 ( .7 MIN) TOTAL WALL CLOCK TIME= 41.9 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 42.0 ( .7 MIN) TOTAL WALL CLOCK TIME= 42.0 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.27 TOTAL CPU TIME = 43.3 ( .7 MIN) TOTAL WALL CLOCK TIME= 43.3 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 7 ENERGY= -989.1147975 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 -.0014548 2 CL1 17.0 .0013359 .0000000 .0007274 3 CL1 17.0 -.0013359 .0000000 .0007274 MAXIMUM GRADIENT = .0014548 RMS GRADIENT = .0008656 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0003312841 PREDICTED ENERGY CHANGE WAS -.0003900333 RATIO= .849 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .006543 RADIUS OF STEP TAKEN= .00654 CURRENT TRUST RADIUS= .09144 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5398938352 CL1 17.0 -1.4219550383 .0000000000 .3967569176 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5398938352 CL1 17.0 1.4219550383 .0000000000 .3967569176 CL1 17.0 -1.4219550383 .0000000000 .3967569176 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7027245 * 1.7027245 * 2 CL1 1.7027245 * .0000000 2.8439101 * 3 CL1 1.7027245 * 2.8439101 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 43.4 ( .7 MIN) TOTAL WALL CLOCK TIME= 43.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .17 TOTAL CPU TIME = 43.5 ( .7 MIN) TOTAL WALL CLOCK TIME= 43.5 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.114797795 -989.114797795 .000842929 .000714516 112447 441 2 1 0 -989.114804140 -.000006346 .000617682 .000392446 109064 663 3 2 0 -989.114805325 -.000001185 .000195443 .000207401 107275 702 4 3 0 -989.114805455 -.000000130 .000079436 .000035593 105209 745 5 4 0 -989.114805472 -.000000017 .000028363 .000014614 101983 791 6 5 0 -989.114805474 -.000000003 .000005629 .000004593 100161 814 7 6 0 -989.114805476 -.000000001 .000001766 .000001105 94964 882 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 2.6 SECONDS ( .4 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.1148054755 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.97 TOTAL CPU TIME = 46.5 ( .8 MIN) TOTAL WALL CLOCK TIME= 46.5 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .15 TOTAL CPU TIME = 46.6 ( .8 MIN) TOTAL WALL CLOCK TIME= 46.6 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 1.08 TOTAL CPU TIME = 47.7 ( .8 MIN) TOTAL WALL CLOCK TIME= 47.7 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 8 ENERGY= -989.1148055 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 O 8.0 .0000000 .0000000 .0002445 2 CL1 17.0 .0000146 .0000000 -.0001223 3 CL1 17.0 -.0000146 .0000000 -.0001223 MAXIMUM GRADIENT = .0002445 RMS GRADIENT = .0001001 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -.0000079377 PREDICTED ENERGY CHANGE WAS -.0000084954 RATIO= .934 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = .002265 RADIUS OF STEP TAKEN= .00227 CURRENT TRUST RADIUS= .05000 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5406785960 CL1 17.0 -1.4214484169 .0000000000 .3971492980 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 .0000000000 .0000000000 -.5406785960 CL1 17.0 1.4214484169 .0000000000 .3971492980 CL1 17.0 -1.4214484169 .0000000000 .3971492980 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ O CL1 CL1 1 O .0000000 1.7029494 * 1.7029494 * 2 CL1 1.7029494 * .0000000 2.8428968 * 3 CL1 1.7029494 * 2.8428968 * .0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = .07 TOTAL CPU TIME = 47.8 ( .8 MIN) TOTAL WALL CLOCK TIME= 47.8 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = .18 TOTAL CPU TIME = 48.0 ( .8 MIN) TOTAL WALL CLOCK TIME= 48.0 SECONDS, CPU UTILIZATION IS 100.00% DIRECT SCF CALCULATION, SCHWRZ=T FDIFF=T NONZERO BLOCKS ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD INTEGRALS SKIPPED ---------------START SECOND ORDER SCF--------------- 1 0 0 -989.114805081 -989.114805081 .000239802 .000192722 112472 439 2 1 0 -989.114805556 -.000000475 .000191384 .000072811 105852 733 3 2 0 -989.114805681 -.000000125 .000076592 .000038256 105778 737 4 3 0 -989.114805700 -.000000019 .000015863 .000016465 101675 786 5 4 0 -989.114805703 -.000000003 .000008868 .000004481 99993 813 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 1.7 SECONDS ( .3 SEC/ITER) FOCK TIME ON FIRST ITERATION= .4, LAST ITERATION= .3 TIME TO SOLVE SCF EQUATIONS= .1 SECONDS ( .0 SEC/ITER) FINAL ENERGY IS -989.1148057027 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 2.05 TOTAL CPU TIME = 50.0 ( .8 MIN) TOTAL WALL CLOCK TIME= 50.0 SECONDS, CPU UTILIZATION IS 100.00% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = .10 TOTAL CPU TIME = 50.1 ( .8 MIN) TOTAL WALL CLOCK TIME= 50.1 SECONDS, CPU UTILIZATION IS 100.00% THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 74387 WORDS. USING 193644 WORDS OF MEMORY. ...... END OF 2-ELECTRON GRADIENT ...... 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WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -1642.2805557025 TWO ELECTRON ENERGY = 514.8495278407 NUCLEAR REPULSION ENERGY = 138.3162221591 ------------------ TOTAL ENERGY = -989.1148057027 ELECTRON-ELECTRON POTENTIAL ENERGY = 514.8495278407 NUCLEUS-ELECTRON POTENTIAL ENERGY = -2624.0714943289 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 138.3162221591 ------------------ TOTAL POTENTIAL ENERGY = -1970.9057443291 TOTAL KINETIC ENERGY = 981.7909386265 VIRIAL RATIO (V/T) = 2.0074597012 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -612.5815097519 BARE H ENERGY= -1642.2805557025 ELECTRONIC ENERGY = -1127.4310327272 KINETIC ENERGY= 981.7909386265 N-N REPULSION= 138.3162221591 TOTAL ENERGY= -989.1148105681 SIGMA PART(1+2)= -983.4321144946 (K,V1,2)= 885.6944121021 -2275.4672313502 406.3407047535 PI PART(1+2)= -143.9989182326 (K,V1,2)= 96.0965265243 -348.6042629787 108.5088182218 SIGMA SKELETON, ERROR= -845.1158923355 .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 .000002 -.000007 1.997732 -.000016 -.000084 2 .999999 1.000004 .001134 1.000008 1.000042 3 .999999 1.000004 .001134 1.000008 1.000042 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 -.000565 -.000570 -.000024 .000013 .000000 2 1.000283 1.000285 1.000012 .999993 1.000000 3 1.000283 1.000285 1.000012 .999993 1.000000 11 12 13 14 15 2.000000 2.000000 2.000000 2.000000 2.000000 1 .000035 1.537934 .203887 .416811 1.383762 2 .999982 .231033 .898056 .791595 .308119 3 .999982 .231033 .898056 .791595 .308119 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 .857401 1.012139 .000000 .433182 .023463 2 .571300 .493930 1.000000 .783409 .988269 3 .571300 .493930 1.000000 .783409 .988269 21 2.000000 1 .594113 2 .702944 3 .702944 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98684 1.98209 2 O 1 S .44786 .61950 3 O 1 X .43275 .41786 4 O 1 Y .93571 .95129 5 O 1 Z .59753 .59663 6 O 1 S 1.52236 1.11820 7 O 1 X .65140 .66936 8 O 1 Y 1.04220 1.02474 9 O 1 Z .84256 .84577 10 CL 2 S 1.99480 1.99715 11 CL 2 S 1.86772 1.88106 12 CL 2 X 1.96144 1.93348 13 CL 2 Y 1.97454 1.95872 14 CL 2 Z 1.96976 1.94918 15 CL 2 S 1.23394 .64357 16 CL 2 X .74451 .72664 17 CL 2 Y 1.16601 1.12843 18 CL 2 Z 1.00886 .97424 19 CL 2 S .80298 .60607 20 CL 2 X .42199 .54720 21 CL 2 Y .86200 .91386 22 CL 2 Z .67957 .76701 23 CL 2 XX .02694 .27321 24 CL 2 YY .01499 .28035 25 CL 2 ZZ .01478 .27138 26 CL 2 XY .00582 .00748 27 CL 2 XZ .01706 .02475 28 CL 2 YZ .00268 .00348 29 CL 3 S 1.99480 1.99715 30 CL 3 S 1.86772 1.88106 31 CL 3 X 1.96144 1.93348 32 CL 3 Y 1.97454 1.95872 33 CL 3 Z 1.96976 1.94918 34 CL 3 S 1.23394 .64357 35 CL 3 X .74451 .72664 36 CL 3 Y 1.16601 1.12843 37 CL 3 Z 1.00886 .97424 38 CL 3 S .80298 .60607 39 CL 3 X .42199 .54720 40 CL 3 Y .86200 .91386 41 CL 3 Z .67957 .76701 42 CL 3 XX .02694 .27321 43 CL 3 YY .01499 .28035 44 CL 3 ZZ .01478 .27138 45 CL 3 XY .00582 .00748 46 CL 3 XZ .01706 .02475 47 CL 3 YZ .00268 .00348 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.2476121 2 .1057976 16.7253710 3 .1057976 -.0607723 16.7253710 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.459207 -.459207 8.225447 -.225447 2 CL1 16.770396 .229604 16.887277 .112723 3 CL1 16.770396 .229604 16.887277 .112723 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.703 .894 1 3 1.703 .894 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.788 1.788 .000 2 CL1 .929 .929 .000 3 CL1 .929 .929 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .420631 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 1.131565 1.131565 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .60 TOTAL CPU TIME = 51.8 ( .9 MIN) TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -989.1148057027 0.000000000E+00 0.000000000E+00-3.046265382E-05-2.161271857E-05 0.000000000E+00 1.523134152E-05 2.161271857E-05 0.000000000E+00 1.523134152E-05 -2.347843377E-13 1.320828432E-17 1.131564958E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .03 TOTAL CPU TIME = 51.8 ( .9 MIN) TOTAL WALL CLOCK TIME= 51.8 SECONDS, CPU UTILIZATION IS 100.00% 193680 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 17:00:45 02-03-2000 DICTNRY length 375 KB 6774 1.383772 2 .999982 .231024 .898076 .791613 .308114 3 .999982 .231024 .898076 .791613 .308114 16 17 18 19 20 2.000000 2.000000 2.000000 2.000000 2.000000 1 .857413 1.012130 .000000 .433190 .023465 2 .571294 .493935 1.000000 .783405 .988267 3 .571294 .493935 1.000000 .783405 .988267 21 2.000000 1 .594106 2 .702947 3 .702947 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.98684 1.98209 2 O 1 S .44787 .61950 3 O 1 X .43272 .41784 4 O 1 Y .93571 .95129 5 O 1 Z .59752 .59662 6 O 1 S 1.52235 1.11822 7 O 1 X .65140 .66936 8 O 1 Y 1.04220 1.02474 9 O 1 Z .84255 .84576 10 CL 2 S 1.99480 1.99715 11 CL 2 S 1.86772 1.88106 12 CL 2 X 1.96144 1.93348 13 CL 2 Y 1.97454 1.95872 14 CL 2 Z 1.96976 1.94918 15 CL 2 S 1.23394 .64357 16 CL 2 X .74445 .72658 17 CL 2 Y 1.16601 1.12843 18 CL 2 Z 1.00891 .97428 19 CL 2 S .80298 .60607 20 CL 2 X .42197 .54718 21 CL 2 Y .86200 .91387 22 CL 2 Z .67963 .76706 23 CL 2 XX .02694 .27321 24 CL 2 YY .01499 .28035 25 CL 2 ZZ .01477 .27138 26 CL 2 XY .00582 .00748 27 CL 2 XZ .01705 .02474 28 CL 2 YZ .00268 .00348 29 CL 3 S 1.99480 1.99715 30 CL 3 S 1.86772 1.88106 31 CL 3 X 1.96144 1.93348 32 CL 3 Y 1.97454 1.95872 33 CL 3 Z 1.96976 1.94918 34 CL 3 S 1.23394 .64357 35 CL 3 X .74445 .72658 36 CL 3 Y 1.16601 1.12843 37 CL 3 Z 1.00891 .97428 38 CL 3 S .80298 .60607 39 CL 3 X .42197 .54718 40 CL 3 Y .86200 .91387 41 CL 3 Z .67963 .76706 42 CL 3 XX .02694 .27321 43 CL 3 YY .01499 .28035 44 CL 3 ZZ .01477 .27138 45 CL 3 XY .00582 .00748 46 CL 3 XZ .01705 .02474 47 CL 3 YZ .00268 .00348 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 8.2475538 2 .1058083 16.7253448 3 .1058083 -.0607382 16.7253448 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.459170 -.459170 8.225438 -.225438 2 CL1 16.770415 .229585 16.887281 .112719 3 CL1 16.770415 .229585 16.887281 .112719 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD= .050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.703 .894 1 3 1.703 .894 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.788 1.788 .000 2 CL1 .929 .929 .000 3 CL1 .929 .929 .000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE .000000 .000000 .420616 .00 (A.U.) DX DY DZ /D/ (DEBYE) .000000 .000000 1.131514 1.131514 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = .73 TOTAL CPU TIME = 61.5 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.5 SECONDS, CPU UTILIZATION IS 100.00% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -989.1148057056 0.000000000E+00 0.000000000E+00-4.636686828E-05 2.015751266E-05 0.000000000E+00 2.318344897E-05-2.015751266E-05 0.000000000E+00 2.318344897E-05 -3.612066735E-14 1.320770796E-17 1.131513927E+00 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = .07 TOTAL CPU TIME = 61.5 ( 1.0 MIN) TOTAL WALL CLOCK TIME= 61.5 SECONDS, CPU UTILIZATION IS 100.00% 193680 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY 10:20:14 12-16-1999 DICTNRY length 375 KB