Initiating 1 compute processes to run job hfh2oah Executable gamess.00.x will be run from directory /home/angel/src/gamess02 Working scratch directory on each host will be . Running gamess.00.x on hermes as compute process 0 Running gamess.00.x on hermes as data server 1 ****************************************************** * GAMESS VERSION = 20 JUN 2002 (R2) * * 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 Fri Jul 8 13:26:21 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL UNITS=ANGS SCFTYP=rhf runtyp=optimize ICHARG= 0 MULT= 1 INPUT CARD> aimpac=.t. $END INPUT CARD> $BASIS GBASIS=N311 NGAUSS=6 POLAR=POPLE NDFUNC=1 NPFUNC=1 diffsp=.t. $END INPUT CARD> $DATA INPUT CARD> Dimero HF lineal INPUT CARD> cs INPUT CARD> INPUT CARD> F 9.0 -1.3872664813 -0.0236776648 0.0000000000 INPUT CARD> H 1.0 -0.4769506972 0.0061456817 0.0000000000 INPUT CARD> O 8.0 1.3577211925 0.1460440951 0.0000000000 INPUT CARD> H 1.0 1.7543693785 0.5849658509 0.7650412007 INPUT CARD> $END INPUT CARD> $MOROKM INPUT CARD> iatm(1)=2,3 ctpspl=.t. bsse=.t. INPUT CARD> $end INPUT CARD> $statpt nstep=100 $end INPUT CARD> ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N311 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- Dimero HF lineal THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 Process initiation completed. ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 -2.6215535216 -0.0447442985 0.0000000000 H 1.0 -0.9013061274 0.0116136544 0.0000000000 O 8.0 2.5657210215 0.2759833219 0.0000000000 H 1.0 3.3152774066 1.1054251704 -1.4457182386 H 1.0 3.3152774066 1.1054251704 1.4457182386 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9108042 * 2.7502296 * 3.2902296 2 H 0.9108042 * 0.0000000 1.8399980 * 2.4288084 * 3 O 2.7502296 * 1.8399980 * 0.0000000 0.9670937 * 4 H 3.2902296 2.4288084 * 0.9670937 * 0.0000000 5 H 3.2902296 2.4288084 * 0.9670937 * 1.5300824 * H 1 F 3.2902296 2 H 2.4288084 * 3 O 0.9670937 * 4 H 1.5300824 * 5 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS F 1 S 1 11427.1000000 0.001800930156 1 S 2 1722.3500000 0.013741901192 1 S 3 395.7460000 0.068133405910 1 S 4 115.1390000 0.233325020240 1 S 5 33.6026000 0.589086051102 1 S 6 4.9190100 0.299505025981 2 L 7 55.4441000 0.114536015543 0.035460887379 2 L 8 12.6323000 0.920512124917 0.237450915490 2 L 9 3.7175600 -0.003378040458 0.820457707996 3 L 10 1.1654500 1.000000000000 1.000000000000 4 L 11 0.3218920 1.000000000000 1.000000000000 5 L 12 0.1076000 1.000000000000 1.000000000000 6 D 13 0.8000000 1.000000000000 H 7 S 14 33.8650000 0.025493814541 7 S 15 5.0947900 0.190373108582 7 S 16 1.1587900 0.852161486043 8 S 17 0.3258400 1.000000000000 9 S 18 0.1027410 1.000000000000 10 P 19 1.1000000 1.000000000000 O 11 S 20 8588.5000000 0.001895150083 11 S 21 1297.2300000 0.014385900631 11 S 22 299.2960000 0.070732003103 11 S 23 87.3771000 0.240001010530 11 S 24 25.6789000 0.594797026097 11 S 25 3.7400400 0.280802012320 12 L 26 42.1175000 0.113889012440 0.036511397380 12 L 27 9.6283700 0.920811100576 0.237152982984 12 L 28 2.8533200 -0.003274470358 0.819701941186 13 L 29 0.9056610 1.000000000000 1.000000000000 14 L 30 0.2556110 1.000000000000 1.000000000000 15 L 31 0.0845000 1.000000000000 1.000000000000 16 D 32 0.8000000 1.000000000000 H 21 S 33 33.8650000 0.025493814541 21 S 34 5.0947900 0.190373108582 21 S 35 1.1587900 0.852161486043 22 S 36 0.3258400 1.000000000000 23 S 37 0.1027410 1.000000000000 24 P 38 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 24 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 64 NUMBER OF ELECTRONS = 20 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10 NUMBER OF OCCUPIED ORBITALS (BETA ) = 10 TOTAL NUMBER OF ATOMS = 5 THE NUCLEAR REPULSION ENERGY IS 33.8149600374 $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 = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= T 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= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 36000.0 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 CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 45 A'' = 19 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- 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 = 100 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 ------------------------------------------------------------ F 9.0 -1.3872664813 -0.0236776648 0.0000000000 H 1.0 -0.4769506972 0.0061456817 0.0000000000 O 8.0 1.3577211925 0.1460440951 0.0000000000 H 1.0 1.7543693785 0.5849658509 0.7650412007 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3872664813 -0.0236776648 0.0000000000 H 1.0 -0.4769506972 0.0061456817 0.0000000000 O 8.0 1.3577211925 0.1460440951 0.0000000000 H 1.0 1.7543693785 0.5849658509 -0.7650412007 H 1.0 1.7543693785 0.5849658509 0.7650412007 ******************** 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 34143 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 10 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A' 4=A' 5=A'' 6=A' 7=A' 8=A'' 9=A' 10=A' 11=A'' 12=A' 13=A' 14=A' 15=A' 16=A' 17=A' 18=A' 19=A' 20=A' ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 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 60996 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 = 776 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2074 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 5929 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 9865 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC =14372 II,JST,KST,LST = 10 1 1 1 NREC = 2 INTLOC = 4507 II,JST,KST,LST = 11 1 1 1 NREC = 3 INTLOC = 6922 II,JST,KST,LST = 12 1 1 1 NREC = 3 INTLOC =11002 II,JST,KST,LST = 13 1 1 1 NREC = 5 INTLOC = 1462 II,JST,KST,LST = 14 1 1 1 NREC = 7 INTLOC =10784 II,JST,KST,LST = 15 1 1 1 NREC = 11 INTLOC =13405 II,JST,KST,LST = 16 1 1 1 NREC = 17 INTLOC = 7449 II,JST,KST,LST = 17 1 1 1 NREC = 27 INTLOC = 6949 II,JST,KST,LST = 18 1 1 1 NREC = 27 INTLOC = 6949 II,JST,KST,LST = 19 1 1 1 NREC = 27 INTLOC = 6949 II,JST,KST,LST = 20 1 1 1 NREC = 27 INTLOC = 6949 II,JST,KST,LST = 21 1 1 1 NREC = 27 INTLOC = 6949 II,JST,KST,LST = 22 1 1 1 NREC = 31 INTLOC = 661 II,JST,KST,LST = 23 1 1 1 NREC = 36 INTLOC = 1461 II,JST,KST,LST = 24 1 1 1 NREC = 41 INTLOC =14127 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 874445 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 33.8149600374 MAXIT = 30 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 540 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 61728 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -175.561618784 -175.561618784 0.189899956 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -176.092109162 -0.530490378 0.059611556 0.039067882 3 2 0 -176.115596556 -0.023487394 0.046894816 0.017032797 4 3 0 -176.118042274 -0.002445718 0.008852189 0.006249314 5 4 0 -176.118392470 -0.000350196 0.001729862 0.001247391 6 5 0 -176.118407244 -0.000014774 0.000654610 0.000509299 7 6 0 -176.118409044 -0.000001800 0.000134430 0.000128064 8 7 0 -176.118409136 -0.000000092 0.000039004 0.000049870 9 8 0 -176.118409148 -0.000000012 0.000013432 0.000006644 10 9 0 -176.118409148 -0.000000001 0.000006614 0.000002870 11 10 0 -176.118409148 0.000000000 0.000000868 0.000000361 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.5 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1184091483 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.2563 -20.6125 -1.5662 -1.3949 -0.7566 A' A' A' A' A'' 1 F 1 S 0.547664 0.000001 -0.120929 0.004936 0.000000 2 F 1 S 0.473423 0.000001 -0.202078 0.008286 0.000000 3 F 1 X 0.001218 -0.000005 0.029445 0.001036 0.000000 4 F 1 Y 0.000046 -0.000001 0.001090 0.000101 0.000000 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.005334 6 F 1 S 0.005658 0.000009 0.623411 -0.024420 0.000000 7 F 1 X -0.000555 0.000008 0.052478 0.001671 0.000000 8 F 1 Y -0.000021 0.000001 0.001925 0.000170 0.000000 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.008119 10 F 1 S 0.001396 -0.000032 0.373702 -0.022975 0.000000 11 F 1 X 0.000148 -0.000030 0.031706 -0.000714 0.000000 12 F 1 Y 0.000008 -0.000004 0.001457 0.000026 0.000000 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.006836 14 F 1 S -0.000175 -0.000130 0.003625 -0.002551 0.000000 15 F 1 X -0.000103 -0.000044 -0.006887 0.000720 0.000000 16 F 1 Y -0.000007 0.000008 -0.000154 0.000544 0.000000 17 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.002679 18 F 1 XX -0.000811 0.000004 0.031362 0.000128 0.000000 19 F 1 YY -0.000534 0.000008 0.017833 -0.000093 0.000000 20 F 1 ZZ -0.000534 0.000008 0.017909 -0.000105 0.000000 21 F 1 XY -0.000010 0.000001 0.000586 0.000108 0.000000 22 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000844 23 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000050 24 H 2 S 0.000255 -0.000004 0.090066 0.001643 0.000000 25 H 2 S 0.000105 0.000042 0.038244 0.004437 0.000000 26 H 2 S -0.000049 0.000150 0.010147 0.010953 0.000000 27 H 2 X -0.000232 0.000018 -0.020977 0.001553 0.000000 28 H 2 Y -0.000008 -0.000001 -0.000643 0.000033 0.000000 29 H 2 Z 0.000000 0.000000 0.000000 0.000000 0.000932 30 O 3 S 0.000000 0.551479 -0.003366 -0.113895 0.000000 31 O 3 S 0.000001 0.471554 -0.005621 -0.189319 0.000000 32 O 3 X 0.000000 0.001085 -0.001451 0.021659 0.000000 33 O 3 Y 0.000000 0.001361 0.000435 0.026218 0.000000 34 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.229103 35 O 3 S -0.000005 0.005451 0.015496 0.548444 0.000000 36 O 3 X 0.000009 -0.000540 -0.001361 0.039796 0.000000 37 O 3 Y 0.000001 -0.000644 0.000865 0.048282 0.000000 38 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.360767 39 O 3 S 0.000000 0.000447 0.012716 0.399113 0.000000 40 O 3 X -0.000008 0.000135 -0.002558 0.016534 0.000000 41 O 3 Y 0.000004 0.000158 0.000588 0.027969 0.000000 42 O 3 Z 0.000000 0.000000 0.000000 0.000000 0.264703 43 O 3 S 0.000079 0.000064 -0.000378 -0.020401 0.000000 44 O 3 X -0.000038 -0.000022 0.000328 0.002501 0.000000 45 O 3 Y 0.000000 -0.000049 0.000132 -0.004473 0.000000 46 O 3 Z 0.000000 0.000000 0.000000 0.000000 -0.001837 47 O 3 XX 0.000002 -0.000352 0.000105 0.005727 0.000000 48 O 3 YY -0.000004 -0.000368 -0.000508 0.004810 0.000000 49 O 3 ZZ -0.000002 -0.000662 -0.000308 0.013501 0.000000 50 O 3 XY 0.000002 -0.000152 0.000072 0.008328 0.000000 51 O 3 XZ 0.000000 0.000000 0.000000 0.000000 0.022868 52 O 3 YZ 0.000000 0.000000 0.000000 0.000000 0.028676 53 H 4 S 0.000002 0.000268 0.002120 0.090892 -0.143900 54 H 4 S -0.000011 0.000218 0.000751 0.054562 -0.169253 55 H 4 S -0.000004 -0.000097 -0.000034 0.008182 -0.049225 56 H 4 X 0.000002 -0.000100 -0.000187 -0.006741 0.011370 57 H 4 Y 0.000000 -0.000107 -0.000210 -0.007412 0.012530 58 H 4 Z 0.000000 0.000212 0.000402 0.015026 -0.010005 59 H 5 S 0.000002 0.000268 0.002120 0.090892 0.143900 60 H 5 S -0.000011 0.000218 0.000751 0.054562 0.169253 61 H 5 S -0.000004 -0.000097 -0.000034 0.008182 0.049225 62 H 5 X 0.000002 -0.000100 -0.000187 -0.006741 -0.011370 63 H 5 Y 0.000000 -0.000107 -0.000210 -0.007412 -0.012530 64 H 5 Z 0.000000 -0.000212 -0.000402 -0.015026 -0.010005 6 7 8 9 10 -0.7438 -0.6276 -0.6113 -0.6113 -0.5539 A' A' A' A'' A' 1 F 1 S 0.028435 0.003709 -0.000395 0.000000 0.000417 2 F 1 S 0.048309 0.006311 -0.000667 0.000000 0.000706 3 F 1 X 0.248513 0.079473 -0.023533 0.000000 0.044440 4 F 1 Y 0.008384 0.039904 0.302359 0.000000 0.025829 5 F 1 Z 0.000000 0.000000 0.000000 0.306017 0.000000 6 F 1 S -0.164137 -0.025725 0.003643 0.000000 -0.004549 7 F 1 X 0.376198 0.119931 -0.035894 0.000000 0.068240 8 F 1 Y 0.012717 0.059977 0.458707 0.000000 0.039611 9 F 1 Z 0.000000 0.000000 0.000000 0.464164 0.000000 10 F 1 S -0.143887 -0.006841 -0.004091 0.000000 0.005546 11 F 1 X 0.291823 0.099246 -0.029801 0.000000 0.050992 12 F 1 Y 0.009613 0.054981 0.406205 0.000000 0.033524 13 F 1 Z 0.000000 0.000000 0.000000 0.411582 0.000000 14 F 1 S -0.049339 -0.048298 0.049189 0.000000 -0.145188 15 F 1 X 0.012158 -0.005665 0.012380 0.000000 -0.038339 16 F 1 Y 0.000606 0.003502 0.058929 0.000000 0.007493 17 F 1 Z 0.000000 0.000000 0.000000 0.058820 0.000000 18 F 1 XX 0.014522 0.001623 -0.001231 0.000000 -0.000051 19 F 1 YY -0.019729 -0.005882 0.002814 0.000000 -0.002058 20 F 1 ZZ -0.019740 -0.006126 0.001175 0.000000 -0.002122 21 F 1 XY 0.001426 0.003277 0.020778 0.000000 0.001245 22 F 1 XZ 0.000000 0.000000 0.000000 0.021170 0.000000 23 F 1 YZ 0.000000 0.000000 0.000000 0.000959 0.000000 24 H 2 S 0.159194 0.036441 -0.006269 0.000000 0.015745 25 H 2 S 0.166925 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-0.167885 0.000000 1.130855 0.079450 12 F 1 Y -0.003360 0.015696 0.000000 0.034756 0.000926 13 F 1 Z 0.000000 0.000000 0.032537 0.000000 0.000000 14 F 1 S 0.468200 0.325031 0.000000 -4.178294 1.126209 15 F 1 X 0.160482 0.138451 0.000000 -1.267828 0.365885 16 F 1 Y 0.003291 0.035130 0.000000 -0.029498 0.016403 17 F 1 Z 0.000000 0.000000 0.038839 0.000000 0.000000 18 F 1 XX -0.061931 -0.095711 0.000000 -1.720123 0.462008 19 F 1 YY 0.012917 0.101278 0.000000 -2.307734 0.411529 20 F 1 ZZ 0.013243 0.092934 0.000000 -2.309377 0.410168 21 F 1 XY -0.001224 0.046401 0.000000 0.027692 0.000195 22 F 1 XZ 0.000000 0.000000 0.082497 0.000000 0.000000 23 F 1 YZ 0.000000 0.000000 0.000074 0.000000 0.000000 24 H 2 S 0.063826 0.100649 0.000000 0.274801 -0.031475 25 H 2 S -0.022233 0.235663 0.000000 -2.310643 -0.158324 26 H 2 S -0.605838 -0.319593 0.000000 4.038258 -0.768432 27 H 2 X -0.071913 -0.171144 0.000000 0.554187 -0.183772 28 H 2 Y -0.003596 -0.089062 0.000000 0.012075 -0.002290 29 H 2 Z 0.000000 0.000000 -0.133652 0.000000 0.000000 30 O 3 S -0.012184 -0.085495 0.000000 -0.030513 -0.116497 31 O 3 S -0.027052 -0.200692 0.000000 -0.083739 -0.326869 32 O 3 X 0.005708 0.179308 0.000000 -0.076068 -0.131879 33 O 3 Y -0.003177 0.186072 0.000000 -0.040718 -0.250408 34 O 3 Z 0.000000 0.000000 0.463706 0.000000 0.000000 35 O 3 S 0.130994 0.257014 0.000000 -0.000870 0.163787 36 O 3 X 0.086735 0.201914 0.000000 0.066934 -0.042370 37 O 3 Y 0.083412 0.222626 0.000000 0.006684 -0.015919 38 O 3 Z 0.000000 0.000000 0.324029 0.000000 0.000000 39 O 3 S -0.082261 3.834084 0.000000 1.011943 3.005589 40 O 3 X -0.418271 0.928525 0.000000 -0.193486 -0.519854 41 O 3 Y -0.393133 1.051136 0.000000 -0.037643 -0.385846 42 O 3 Z 0.000000 0.000000 1.658632 0.000000 0.000000 43 O 3 S 0.316796 -2.616771 0.000000 -1.156949 -1.311830 44 O 3 X 0.015226 -0.545331 0.000000 0.309321 0.070398 45 O 3 Y 0.097910 -0.639829 0.000000 -0.017980 -0.031922 46 O 3 Z 0.000000 0.000000 -0.748906 0.000000 0.000000 47 O 3 XX -0.387719 -0.755631 0.000000 -0.244321 -1.325543 48 O 3 YY -0.518489 -0.657531 0.000000 -0.422073 -1.433000 49 O 3 ZZ 0.830449 -0.015731 0.000000 -0.493856 -1.942726 50 O 3 XY -0.495180 0.541693 0.000000 -0.040494 -0.287615 51 O 3 XZ 0.000000 0.000000 0.927006 0.000000 0.000000 52 O 3 YZ 0.000000 0.000000 1.033278 0.000000 0.000000 53 H 4 S -0.088801 0.005388 0.495038 0.135019 0.484774 54 H 4 S 0.188513 -2.013586 1.360481 -0.103153 0.151423 55 H 4 S -0.151515 1.547950 -0.809979 0.206835 0.367691 56 H 4 X 0.487467 0.330891 -0.470580 -0.011256 -0.224065 57 H 4 Y 0.522975 0.371620 -0.515976 -0.033403 -0.273548 58 H 4 Z 0.397897 -0.913723 0.822580 0.067565 0.507075 59 H 5 S -0.088801 0.005388 -0.495038 0.135019 0.484774 60 H 5 S 0.188513 -2.013586 -1.360481 -0.103153 0.151423 61 H 5 S -0.151515 1.547950 0.809979 0.206835 0.367691 62 H 5 X 0.487467 0.330891 0.470580 -0.011256 -0.224065 63 H 5 Y 0.522975 0.371620 0.515976 -0.033403 -0.273548 64 H 5 Z -0.397897 0.913723 0.822580 -0.067565 -0.507075 56 57 58 59 60 4.2483 5.5045 6.0168 6.4701 6.9271 A' A' A' A'' A' 1 F 1 S -0.025151 0.003879 0.002418 0.000000 -0.000076 2 F 1 S -0.065156 0.008108 0.004996 0.000000 -0.000169 3 F 1 X -0.290717 -0.019091 -0.012476 0.000000 0.043311 4 F 1 Y -0.010387 0.011559 -0.008459 0.000000 -1.266714 5 F 1 Z 0.000000 0.000000 0.000000 -0.007283 0.000000 6 F 1 S -0.040766 0.009635 0.030333 0.000000 -0.005631 7 F 1 X -0.302011 -0.014709 -0.005204 0.000000 -0.050225 8 F 1 Y -0.008943 -0.010044 0.006954 0.000000 1.475345 9 F 1 Z 0.000000 0.000000 0.000000 0.007569 0.000000 10 F 1 S -0.588066 -0.164881 -0.215812 0.000000 0.028516 11 F 1 X -1.908189 0.057514 -0.008739 0.000000 0.032912 12 F 1 Y -0.068459 0.009156 -0.000396 0.000000 -0.810878 13 F 1 Z 0.000000 0.000000 0.000000 -0.001916 0.000000 14 F 1 S 0.592218 0.606256 0.550645 0.000000 -0.096139 15 F 1 X 0.584935 0.215486 0.194059 0.000000 -0.041143 16 F 1 Y 0.019640 0.029284 -0.012194 0.000000 0.319815 17 F 1 Z 0.000000 0.000000 0.000000 -0.012484 0.000000 18 F 1 XX -2.014406 0.055944 0.037305 0.000000 -0.003344 19 F 1 YY 0.003978 0.041730 0.043934 0.000000 -0.004036 20 F 1 ZZ 0.006964 0.040434 0.044339 0.000000 -0.004926 21 F 1 XY -0.083990 0.019448 -0.008711 0.000000 0.008828 22 F 1 XZ 0.000000 0.000000 0.000000 -0.006370 0.000000 23 F 1 YZ 0.000000 0.000000 0.000000 -0.000735 0.000000 24 H 2 S 1.107188 0.002811 -0.015898 0.000000 0.004263 25 H 2 S 2.085979 -0.132692 0.031480 0.000000 -0.022756 26 H 2 S -1.033505 -0.561877 -0.599570 0.000000 0.142761 27 H 2 X -1.700699 -0.081439 -0.055522 0.000000 0.001417 28 H 2 Y -0.041678 -0.036275 0.006886 0.000000 -0.021280 29 H 2 Z 0.000000 0.000000 0.000000 0.005433 0.000000 30 O 3 S 0.011373 -0.007144 0.011215 0.000000 -0.000579 31 O 3 S 0.025171 -0.020146 0.039532 0.000000 -0.001397 32 O 3 X 0.013973 -0.928013 -0.887601 0.000000 -0.002994 33 O 3 Y -0.024445 0.885026 -0.904707 0.000000 0.015826 34 O 3 Z 0.000000 0.000000 0.000000 -1.278518 0.000000 35 O 3 S 0.005203 -0.042787 0.042816 0.000000 -0.008513 36 O 3 X -0.036329 1.098280 1.319874 0.000000 0.005377 37 O 3 Y -0.009406 -1.055643 1.350781 0.000000 -0.024594 38 O 3 Z 0.000000 0.000000 0.000000 2.145117 0.000000 39 O 3 S -0.531666 0.339103 0.199744 0.000000 0.066906 40 O 3 X 0.037640 -0.718394 -0.313057 0.000000 0.001937 41 O 3 Y -0.111745 0.512095 -0.234758 0.000000 0.033508 42 O 3 Z 0.000000 0.000000 0.000000 0.012879 0.000000 43 O 3 S 0.305246 -0.083520 0.028126 0.000000 -0.257798 44 O 3 X -0.003935 0.217249 0.088044 0.000000 -0.013435 45 O 3 Y 0.050693 -0.222445 0.113793 0.000000 -0.094736 46 O 3 Z 0.000000 0.000000 0.000000 0.019723 0.000000 47 O 3 XX 0.105039 -0.069016 0.219808 0.000000 -0.011325 48 O 3 YY 0.111840 -0.155010 0.257437 0.000000 -0.009433 49 O 3 ZZ 0.001510 -0.169600 0.697820 0.000000 -0.009144 50 O 3 XY -0.035738 -0.026006 0.299272 0.000000 0.005527 51 O 3 XZ 0.000000 0.000000 0.000000 0.639150 0.000000 52 O 3 YZ 0.000000 0.000000 0.000000 0.706494 0.000000 53 H 4 S 0.005252 0.047203 -0.354816 0.549396 0.003618 54 H 4 S 0.205371 0.012870 -0.470585 0.611130 -0.022026 55 H 4 S -0.125433 0.046836 0.112181 -0.213127 0.121131 56 H 4 X -0.078054 -0.053169 0.225541 -0.370992 0.000738 57 H 4 Y -0.036984 0.016463 0.246274 -0.410917 0.002021 58 H 4 Z 0.061455 0.054180 -0.558469 0.622357 -0.000213 59 H 5 S 0.005252 0.047203 -0.354816 -0.549396 0.003618 60 H 5 S 0.205371 0.012870 -0.470585 -0.611130 -0.022026 61 H 5 S -0.125433 0.046836 0.112181 0.213127 0.121131 62 H 5 X -0.078054 -0.053169 0.225541 0.370992 0.000738 63 H 5 Y -0.036984 0.016463 0.246274 0.410917 0.002021 64 H 5 Z -0.061455 -0.054180 0.558469 0.622357 0.000213 61 62 63 64 6.9277 7.6577 53.0409 69.4393 A'' A' A' A' 1 F 1 S 0.000000 0.006542 -0.001392 -2.329369 2 F 1 S 0.000000 0.014764 0.000930 2.429750 3 F 1 X 0.000000 -1.281851 -0.000885 -0.004882 4 F 1 Y 0.000000 -0.044150 0.000284 -0.000134 5 F 1 Z -1.267552 0.000000 0.000000 0.000000 6 F 1 S 0.000000 0.209976 0.009526 0.025192 7 F 1 X 0.000000 1.844595 0.004646 0.013058 8 F 1 Y 0.000000 0.063761 -0.000672 0.000343 9 F 1 Z 1.476611 0.000000 0.000000 0.000000 10 F 1 S 0.000000 -0.229881 -0.041772 -0.798440 11 F 1 X 0.000000 -0.296179 -0.041239 -0.041483 12 F 1 Y 0.000000 -0.015338 -0.000114 -0.001104 13 F 1 Z -0.812734 0.000000 0.000000 0.000000 14 F 1 S 0.000000 -0.353111 -0.020399 0.389216 15 F 1 X 0.000000 0.073133 -0.011324 0.106606 16 F 1 Y 0.000000 0.010160 -0.005927 0.002913 17 F 1 Z 0.323980 0.000000 0.000000 0.000000 18 F 1 XX 0.000000 0.859355 -0.008952 0.276653 19 F 1 YY 0.000000 0.091788 0.007938 0.273817 20 F 1 ZZ 0.000000 0.090952 0.008298 0.273820 21 F 1 XY 0.000000 0.028604 -0.001766 0.000074 22 F 1 XZ 0.009164 0.000000 0.000000 0.000000 23 F 1 YZ 0.000141 0.000000 0.000000 0.000000 24 H 2 S 0.000000 -0.553932 -0.004923 -0.031477 25 H 2 S 0.000000 -0.529742 0.085829 0.097383 26 H 2 S 0.000000 0.715738 -0.043913 -0.317256 27 H 2 X 0.000000 0.861811 0.002173 0.001923 28 H 2 Y 0.000000 0.031290 0.001603 0.000003 29 H 2 Z -0.021312 0.000000 0.000000 0.000000 30 O 3 S 0.000000 -0.000413 -2.262534 0.001488 31 O 3 S 0.000000 0.000612 2.436272 -0.002039 32 O 3 X 0.000000 0.025606 -0.003148 -0.001042 33 O 3 Y 0.000000 0.000447 -0.008210 0.000007 34 O 3 Z 0.010636 0.000000 0.000000 0.000000 35 O 3 S 0.000000 0.027239 -0.201016 0.001609 36 O 3 X 0.000000 -0.058926 0.007372 0.001502 37 O 3 Y 0.000000 -0.002269 0.023725 -0.000245 38 O 3 Z -0.014347 0.000000 0.000000 0.000000 39 O 3 S 0.000000 -0.084984 -0.792885 0.003095 40 O 3 X 0.000000 0.087115 0.007157 -0.000755 41 O 3 Y 0.000000 -0.002447 -0.028249 -0.000170 42 O 3 Z 0.048741 0.000000 0.000000 0.000000 43 O 3 S 0.000000 -0.230668 0.441540 0.045938 44 O 3 X 0.000000 0.099246 0.012816 -0.018462 45 O 3 Y 0.000000 0.005616 0.056499 -0.001886 46 O 3 Z -0.126328 0.000000 0.000000 0.000000 47 O 3 XX 0.000000 -0.008033 0.327017 -0.005384 48 O 3 YY 0.000000 0.033537 0.333243 0.000517 49 O 3 ZZ 0.000000 0.031810 0.349856 0.000302 50 O 3 XY 0.000000 -0.005368 0.006732 -0.000337 51 O 3 XZ 0.011648 0.000000 0.000000 0.000000 52 O 3 YZ 0.006780 0.000000 0.000000 0.000000 53 H 4 S -0.001391 -0.010248 -0.044254 -0.000686 54 H 4 S 0.033143 0.026474 0.082539 0.001621 55 H 4 S -0.109481 0.000935 -0.156118 -0.002329 56 H 4 X -0.004298 -0.001609 0.009483 -0.000562 57 H 4 Y -0.003054 0.000854 0.012068 -0.000149 58 H 4 Z 0.005680 -0.000638 -0.018272 0.000245 59 H 5 S 0.001391 -0.010248 -0.044254 -0.000686 60 H 5 S -0.033143 0.026474 0.082539 0.001621 61 H 5 S 0.109481 0.000935 -0.156118 -0.002329 62 H 5 X 0.004298 -0.001609 0.009483 -0.000562 63 H 5 Y 0.003054 0.000854 0.012068 -0.000149 64 H 5 Z 0.005680 0.000638 0.018272 -0.000245 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.58 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -312.3979101265 TWO ELECTRON ENERGY = 102.4645409408 NUCLEAR REPULSION ENERGY = 33.8149600374 ------------------ TOTAL ENERGY = -176.1184091483 ELECTRON-ELECTRON POTENTIAL ENERGY = 102.4645409408 NUCLEUS-ELECTRON POTENTIAL ENERGY = -488.3110846184 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 33.8149600374 ------------------ TOTAL POTENTIAL ENERGY = -352.0315836403 TOTAL KINETIC ENERGY = 175.9131744919 VIRIAL RATIO (V/T) = 2.0011666816 --------------------------------------- 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 1.999949 -0.000003 1.853427 0.002847 0.001053 2 0.000048 0.000008 0.144332 0.005738 0.000038 3 0.000003 1.999880 0.002102 1.680728 1.332732 4 0.000000 0.000057 0.000069 0.155343 0.333089 5 0.000000 0.000057 0.000069 0.155343 0.333089 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.480752 0.168980 1.950547 1.985209 0.073438 2 0.346703 -0.005010 0.007608 0.011088 -0.052233 3 0.156244 1.617002 0.037298 0.004014 1.958153 4 0.008150 0.109514 0.002273 -0.000156 0.010321 5 0.008150 0.109514 0.002273 -0.000156 0.010321 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.07673 1.02352 2 F 1 S 0.91979 0.94910 3 F 1 X 0.32405 0.32604 4 F 1 Y 0.41070 0.42046 5 F 1 Z 0.41038 0.42011 6 F 1 S 1.12205 0.88035 7 F 1 X 0.71780 0.66756 8 F 1 Y 0.85601 0.84226 9 F 1 Z 0.85539 0.84173 10 F 1 S 0.71136 0.43016 11 F 1 X 0.51924 0.48132 12 F 1 Y 0.66204 0.58684 13 F 1 Z 0.66269 0.58719 14 F 1 S 0.03963 0.10004 15 F 1 X 0.01671 0.09731 16 F 1 Y 0.05602 0.11799 17 F 1 Z 0.05649 0.11795 18 F 1 XX 0.04232 0.15012 19 F 1 YY 0.02703 0.14670 20 F 1 ZZ 0.02713 0.14679 21 F 1 XY 0.00132 0.00054 22 F 1 XZ 0.00131 0.00052 23 F 1 YZ 0.00000 0.00000 24 H 2 S 0.24124 0.23779 25 H 2 S 0.20789 0.24249 26 H 2 S -0.04359 0.07403 27 H 2 X 0.03051 0.09028 28 H 2 Y 0.01116 0.03126 29 H 2 Z 0.01113 0.03113 30 O 3 S 1.08349 1.02908 31 O 3 S 0.91219 0.93787 32 O 3 X 0.33950 0.34479 33 O 3 Y 0.33863 0.34434 34 O 3 Z 0.25397 0.25320 35 O 3 S 0.99146 0.70266 36 O 3 X 0.75080 0.73652 37 O 3 Y 0.75349 0.72926 38 O 3 Z 0.61823 0.55616 39 O 3 S 0.80728 0.39008 40 O 3 X 0.67287 0.56788 41 O 3 Y 0.64087 0.57063 42 O 3 Z 0.44794 0.42638 43 O 3 S -0.02170 0.08393 44 O 3 X 0.07483 0.11601 45 O 3 Y 0.06977 0.12287 46 O 3 Z 0.00156 0.07972 47 O 3 XX 0.00937 0.15984 48 O 3 YY 0.00426 0.15620 49 O 3 ZZ 0.02031 0.16933 50 O 3 XY 0.00399 0.00300 51 O 3 XZ 0.00623 0.00724 52 O 3 YZ 0.00882 0.00977 53 H 4 S 0.25498 0.25164 54 H 4 S 0.28981 0.30167 55 H 4 S 0.03774 0.07812 56 H 4 X 0.01042 0.02985 57 H 4 Y 0.01085 0.03018 58 H 4 Z 0.01485 0.03936 59 H 5 S 0.25498 0.25164 60 H 5 S 0.28981 0.30167 61 H 5 S 0.03774 0.07812 62 H 5 X 0.01042 0.02985 63 H 5 Y 0.01085 0.03018 64 H 5 Z 0.01485 0.03936 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.2665579 2 0.1951892 0.3808273 3 0.0636455 -0.1384315 8.2956822 4 -0.0045961 0.0103679 0.2836294 0.3464612 5 -0.0045961 0.0103679 0.2836294 -0.0172005 0.3464612 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.516201 -0.516201 9.334602 -0.334602 2 H 0.458321 0.541679 0.706978 0.293022 3 O 8.788155 -0.788155 8.496760 -0.496760 4 H 0.618662 0.381338 0.730830 0.269170 5 H 0.618662 0.381338 0.730830 0.269170 ------------------------------- 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 0.911 0.779 1 3 2.750 0.082 2 3 1.840 -0.119 3 4 0.967 0.857 3 5 0.967 0.857 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.860 0.860 0.000 2 H 0.656 0.656 0.000 3 O 1.676 1.676 0.000 4 H 0.856 0.856 0.000 5 H 0.856 0.856 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.078722 0.152672 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 4.091325 1.779672 0.000000 4.461633 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 100.00% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 85956 WORDS. USING 985420 WORDS OF MEMORY. THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 26712 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 100.00% NSERCH= 0 ENERGY= -176.1184091 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001306 -0.0004344 0.0000000 2 H 1.0 -0.0010911 0.0008222 0.0000000 3 O 8.0 -0.0224710 -0.0274425 0.0000000 4 H 1.0 0.0117157 0.0135273 -0.0171874 5 H 1.0 0.0117157 0.0135273 0.0171874 MAXIMUM GRADIENT = 0.0274425 RMS GRADIENT = 0.0128878 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.149722 RADIUS OF STEP TAKEN= 0.14972 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3874720527 -0.0229880819 0.0000000000 H 1.0 -0.4752169446 0.0048413620 0.0000000000 O 8.0 1.3933876746 0.1896019466 0.0000000000 H 1.0 1.7357720469 0.5634942936 0.7377564179 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3874720527 -0.0229880819 0.0000000000 H 1.0 -0.4752169446 0.0048413620 0.0000000000 O 8.0 1.3933876746 0.1896019466 0.0000000000 H 1.0 1.7357720469 0.5634942936 -0.7377564179 H 1.0 1.7357720469 0.5634942936 0.7377564179 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9126795 * 2.7889739 * 3.2623458 2 H 0.9126795 * 0.0000000 1.8777166 * 2.3968417 * 3 O 2.7889739 * 1.8777166 * 0.0000000 0.8951576 * 4 H 3.2623458 2.3968417 * 0.8951576 * 0.0000000 5 H 3.2623458 2.3968417 * 0.8951576 * 1.4755128 * H 1 F 3.2623458 2 H 2.3968417 * 3 O 0.8951576 * 4 H 1.4755128 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 100.00% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 872394 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 1.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- 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 -176.109607281 -176.109607281 0.025021082 0.027270856 2 1 0 -176.113382598 -0.003775317 0.014991361 0.008649291 3 2 0 -176.113822274 -0.000439676 0.003121848 0.002824960 4 3 0 -176.113869480 -0.000047206 0.001544088 0.000433083 5 4 0 -176.113871731 -0.000002250 0.000415966 0.000095932 6 5 0 -176.113871892 -0.000000161 0.000057035 0.000041626 7 6 0 -176.113871905 -0.000000013 0.000034667 0.000016685 8 7 0 -176.113871906 -0.000000002 0.000013019 0.000001907 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1138719063 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 95.24% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.3 SECONDS, CPU UTILIZATION IS 95.28% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 96.07% NSERCH= 1 ENERGY= -176.1138719 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0036222 -0.0004191 0.0000000 2 H 1.0 0.0018597 0.0008318 0.0000000 3 O 8.0 0.0565068 0.0569893 0.0000000 4 H 1.0 -0.0273721 -0.0287010 0.0520278 5 H 1.0 -0.0273721 -0.0287010 -0.0520278 MAXIMUM GRADIENT = 0.0569893 RMS GRADIENT = 0.0316417 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0045372421 PREDICTED ENERGY CHANGE WAS -0.0037366183 RATIO= -1.214 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.105471 TRIM/QA LAMBDA FOR NON-TS MODES = -0.47509134 TRIM/QA STEP HAS LENGTH = 0.074861 RADIUS OF STEP TAKEN= 0.07486 CURRENT TRUST RADIUS= 0.07486 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3862939052 -0.0228491057 0.0000000000 H 1.0 -0.4758164807 0.0045656554 0.0000000000 O 8.0 1.3751204440 0.1712061888 0.0000000000 H 1.0 1.7446163564 0.5727605377 0.7545971077 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3862939052 -0.0228491057 0.0000000000 H 1.0 -0.4758164807 0.0045656554 0.0000000000 O 8.0 1.3751204440 0.1712061888 0.0000000000 H 1.0 1.7446163564 0.5727605377 -0.7545971077 H 1.0 1.7446163564 0.5727605377 0.7545971077 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9108901 * 2.7682245 * 3.2751743 2 H 0.9108901 * 0.0000000 1.8584231 * 2.4130032 * 3 O 2.7682245 * 1.8584231 * 0.0000000 0.9312303 * 4 H 3.2751743 2.4130032 * 0.9312303 * 0.0000000 5 H 3.2751743 2.4130032 * 0.9312303 * 1.5091942 * H 1 F 3.2751743 2 H 2.4130032 * 3 O 0.9312303 * 4 H 1.5091942 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 2.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.8 SECONDS, CPU UTILIZATION IS 96.07% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 873809 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.1 SECONDS, CPU UTILIZATION IS 96.46% -------------------------- 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 -176.118307507 -176.118307507 0.011260004 0.015523803 2 1 0 -176.119247758 -0.000940251 0.007292191 0.004306213 3 2 0 -176.119366386 -0.000118628 0.000635334 0.001355099 4 3 0 -176.119375459 -0.000009073 0.000480628 0.000261434 5 4 0 -176.119376260 -0.000000801 0.000208307 0.000068152 6 5 0 -176.119376299 -0.000000039 0.000054598 0.000027987 7 6 0 -176.119376305 -0.000000006 0.000009026 0.000004532 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1193763045 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 96.84% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 3.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 96.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.46 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 97.22% NSERCH= 2 ENERGY= -176.1193763 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0006514 -0.0003419 0.0000000 2 H 1.0 -0.0007176 0.0007166 0.0000000 3 O 8.0 0.0143151 0.0119935 0.0000000 4 H 1.0 -0.0064731 -0.0061841 0.0114079 5 H 1.0 -0.0064731 -0.0061841 -0.0114079 MAXIMUM GRADIENT = 0.0143151 RMS GRADIENT = 0.0071689 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0055043982 PREDICTED ENERGY CHANGE WAS -0.0059182694 RATIO= 0.930 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.023831 RADIUS OF STEP TAKEN= 0.02383 CURRENT TRUST RADIUS= 0.14972 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3862853003 -0.0223003730 0.0000000000 H 1.0 -0.4736601988 0.0033976506 0.0000000000 O 8.0 1.3665454192 0.1675861706 0.0000000000 H 1.0 1.7478214255 0.5748801828 0.7588721670 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3862853003 -0.0223003730 0.0000000000 H 1.0 -0.4736601988 0.0033976506 0.0000000000 O 8.0 1.3665454192 0.1675861706 0.0000000000 H 1.0 1.7478214255 0.5748801828 -0.7588721670 H 1.0 1.7478214255 0.5748801828 0.7588721670 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9129868 * 2.7593720 * 3.2795025 2 H 0.9129868 * 0.0000000 1.8475158 * 2.4160836 * 3 O 2.7593720 * 1.8475158 * 0.0000000 0.9418847 * 4 H 3.2795025 2.4160836 * 0.9418847 * 0.0000000 5 H 3.2795025 2.4160836 * 0.9418847 * 1.5177443 * H 1 F 3.2795025 2 H 2.4160836 * 3 O 0.9418847 * 4 H 1.5177443 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.0 SECONDS, CPU UTILIZATION IS 97.23% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 874681 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 4.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 97.42% -------------------------- 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 -176.119632502 -176.119632502 0.003653009 0.004024647 2 1 0 -176.119718559 -0.000086057 0.002108200 0.001248884 3 2 0 -176.119728079 -0.000009520 0.000186417 0.000356891 4 3 0 -176.119729105 -0.000001026 0.000168876 0.000074738 5 4 0 -176.119729180 -0.000000075 0.000068587 0.000016573 6 5 0 -176.119729184 -0.000000004 0.000014450 0.000007623 7 6 0 -176.119729184 0.000000000 0.000002664 0.000002484 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1197291845 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.6 SECONDS, CPU UTILIZATION IS 97.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.7 SECONDS, CPU UTILIZATION IS 97.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 97.86% NSERCH= 3 ENERGY= -176.1197292 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0029244 -0.0003506 0.0000000 2 H 1.0 0.0017291 0.0006602 0.0000000 3 O 8.0 0.0028222 0.0000612 0.0000000 4 H 1.0 -0.0008134 -0.0001854 0.0016573 5 H 1.0 -0.0008134 -0.0001854 -0.0016573 MAXIMUM GRADIENT = 0.0029244 RMS GRADIENT = 0.0013405 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003528800 PREDICTED ENERGY CHANGE WAS -0.0003155800 RATIO= 1.118 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.014971 RADIUS OF STEP TAKEN= 0.01497 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3811066914 -0.0216081628 0.0000000000 H 1.0 -0.4764450103 0.0020698720 0.0000000000 O 8.0 1.3625053078 0.1692536120 0.0000000000 H 1.0 1.7486445824 0.5743642463 0.7604466305 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3811066914 -0.0216081628 0.0000000000 H 1.0 -0.4764450103 0.0020698720 0.0000000000 O 8.0 1.3625053078 0.1692536120 0.0000000000 H 1.0 1.7486445824 0.5743642463 -0.7604466305 H 1.0 1.7486445824 0.5743642463 0.7604466305 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9049715 * 2.7502427 * 3.2754855 2 H 0.9049715 * 0.0000000 1.8465342 * 2.4200875 * 3 O 2.7502427 * 1.8465342 * 0.0000000 0.9441913 * 4 H 3.2754855 2.4200875 * 0.9441913 * 0.0000000 5 H 3.2754855 2.4200875 * 0.9441913 * 1.5208933 * H 1 F 3.2754855 2 H 2.4200875 * 3 O 0.9441913 * 4 H 1.5208933 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 97.86% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 876185 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.29 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 97.79% -------------------------- 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 -176.119676454 -176.119676454 0.002924256 0.002135091 2 1 0 -176.119708896 -0.000032442 0.000819281 0.000503446 3 2 0 -176.119711228 -0.000002332 0.000137064 0.000220872 4 3 0 -176.119711625 -0.000000397 0.000086248 0.000032660 5 4 0 -176.119711643 -0.000000018 0.000024236 0.000012709 6 5 0 -176.119711645 -0.000000002 0.000004452 0.000003451 7 6 0 -176.119711645 0.000000000 0.000002432 0.000001464 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1197116453 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 97.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 97.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 97.48% NSERCH= 4 ENERGY= -176.1197116 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0074641 -0.0000059 0.0000000 2 H 1.0 -0.0083454 0.0002872 0.0000000 3 O 8.0 0.0002469 -0.0021973 0.0000000 4 H 1.0 0.0003172 0.0009580 -0.0005611 5 H 1.0 0.0003172 0.0009580 0.0005611 MAXIMUM GRADIENT = 0.0083454 RMS GRADIENT = 0.0029776 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0000175392 PREDICTED ENERGY CHANGE WAS -0.0000366090 RATIO= -0.479 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010229 RADIUS OF STEP TAKEN= 0.01023 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3833193596 -0.0213088638 0.0000000000 H 1.0 -0.4726716821 0.0013317822 0.0000000000 O 8.0 1.3604896734 0.1711435909 0.0000000000 H 1.0 1.7488720696 0.5736386522 0.7610545736 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3833193596 -0.0213088638 0.0000000000 H 1.0 -0.4726716821 0.0013317822 0.0000000000 O 8.0 1.3604896734 0.1711435909 0.0000000000 H 1.0 1.7488720696 0.5736386522 -0.7610545736 H 1.0 1.7488720696 0.5736386522 0.7610545736 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9109291 * 2.7505501 * 3.2777721 2 H 0.9109291 * 0.0000000 1.8410097 * 2.4170221 * 3 O 2.7505501 * 1.8410097 * 0.0000000 0.9444825 * 4 H 3.2777721 2.4170221 * 0.9444825 * 0.0000000 5 H 3.2777721 2.4170221 * 0.9444825 * 1.5221091 * H 1 F 3.2777721 2 H 2.4170221 * 3 O 0.9444825 * 4 H 1.5221091 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 97.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 876071 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.6 SECONDS, CPU UTILIZATION IS 97.59% -------------------------- 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 -176.119751877 -176.119751877 0.002074904 0.001615880 2 1 0 -176.119768217 -0.000016341 0.000565019 0.000347022 3 2 0 -176.119769183 -0.000000965 0.000094719 0.000165553 4 3 0 -176.119769349 -0.000000166 0.000041536 0.000022187 5 4 0 -176.119769357 -0.000000008 0.000018421 0.000008838 6 5 0 -176.119769358 -0.000000001 0.000003787 0.000002268 7 6 0 -176.119769358 0.000000000 0.000001822 0.000000991 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1197693577 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.38 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 92.71% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 6.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 92.73% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 93.17% NSERCH= 5 ENERGY= -176.1197694 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001016 -0.0001581 0.0000000 2 H 1.0 -0.0008524 0.0003893 0.0000000 3 O 8.0 0.0000650 -0.0022960 0.0000000 4 H 1.0 0.0004445 0.0010324 -0.0009143 5 H 1.0 0.0004445 0.0010324 0.0009143 MAXIMUM GRADIENT = 0.0022960 RMS GRADIENT = 0.0008322 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000577124 PREDICTED ENERGY CHANGE WAS -0.0000504872 RATIO= 1.143 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009985 RADIUS OF STEP TAKEN= 0.00998 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3825718557 -0.0208148630 0.0000000000 H 1.0 -0.4708637140 0.0002068703 0.0000000000 O 8.0 1.3575594166 0.1743665999 0.0000000000 H 1.0 1.7490594621 0.5723426033 0.7613511941 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3825718557 -0.0208148630 0.0000000000 H 1.0 -0.4708637140 0.0002068703 0.0000000000 O 8.0 1.3575594166 0.1743665999 0.0000000000 H 1.0 1.7490594621 0.5723426033 -0.7613511941 H 1.0 1.7490594621 0.5723426033 0.7613511941 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9119505 * 2.7470739 * 3.2769813 2 H 0.9119505 * 0.0000000 1.8366989 * 2.4155856 * 3 O 2.7470739 * 1.8366989 * 0.0000000 0.9440937 * 4 H 3.2769813 2.4155856 * 0.9440937 * 0.0000000 5 H 3.2769813 2.4155856 * 0.9440937 * 1.5227024 * H 1 F 3.2769813 2 H 2.4155856 * 3 O 0.9440937 * 4 H 1.5227024 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.9 SECONDS, CPU UTILIZATION IS 93.17% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 876699 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 7.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.2 SECONDS, CPU UTILIZATION IS 93.43% -------------------------- 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 -176.119779068 -176.119779068 0.002447503 0.001158795 2 1 0 -176.119787775 -0.000008708 0.000712509 0.000326873 3 2 0 -176.119788511 -0.000000735 0.000089873 0.000109668 4 3 0 -176.119788616 -0.000000105 0.000081368 0.000027857 5 4 0 -176.119788626 -0.000000010 0.000028617 0.000010036 6 5 0 -176.119788627 -0.000000001 0.000001871 0.000001616 7 6 0 -176.119788627 0.000000000 0.000001692 0.000000689 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1197886267 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 8.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 93.60% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 93.61% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 93.94% NSERCH= 6 ENERGY= -176.1197886 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0012535 -0.0001146 0.0000000 2 H 1.0 0.0003811 0.0002947 0.0000000 3 O 8.0 0.0003981 -0.0016922 0.0000000 4 H 1.0 0.0002372 0.0007560 -0.0006896 5 H 1.0 0.0002372 0.0007560 0.0006896 MAXIMUM GRADIENT = 0.0016922 RMS GRADIENT = 0.0006853 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000192690 PREDICTED ENERGY CHANGE WAS -0.0000110461 RATIO= 1.744 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.046373 RADIUS OF STEP TAKEN= 0.04637 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3772689822 -0.0187524721 0.0000000000 H 1.0 -0.4639860866 -0.0047054110 0.0000000000 O 8.0 1.3426838472 0.1886871476 0.0000000000 H 1.0 1.7504069963 0.5666072746 0.7624940005 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3772689822 -0.0187524721 0.0000000000 H 1.0 -0.4639860866 -0.0047054110 0.0000000000 O 8.0 1.3426838472 0.1886871476 0.0000000000 H 1.0 1.7504069963 0.5666072746 -0.7624940005 H 1.0 1.7504069963 0.5666072746 0.7624940005 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9133909 * 2.7278516 * 3.2720636 2 H 0.9133909 * 0.0000000 1.8169912 * 2.4106704 * 3 O 2.7278516 * 1.8169912 * 0.0000000 0.9436413 * 4 H 3.2720636 2.4106704 * 0.9436413 * 0.0000000 5 H 3.2720636 2.4106704 * 0.9436413 * 1.5249880 * H 1 F 3.2720636 2 H 2.4106704 * 3 O 0.9436413 * 4 H 1.5249880 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.1 SECONDS, CPU UTILIZATION IS 93.94% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 880008 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.4 SECONDS, CPU UTILIZATION IS 94.14% -------------------------- 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 -176.119639668 -176.119639668 0.011267407 0.005561847 2 1 0 -176.119821281 -0.000181613 0.003204043 0.001565676 3 2 0 -176.119836839 -0.000015558 0.000464172 0.000442141 4 3 0 -176.119838438 -0.000001600 0.000383863 0.000133814 5 4 0 -176.119838682 -0.000000244 0.000135256 0.000042777 6 5 0 -176.119838701 -0.000000019 0.000009612 0.000006805 7 6 0 -176.119838702 -0.000000001 0.000007065 0.000003539 8 7 0 -176.119838702 0.000000000 0.000002433 0.000001007 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198387022 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 9.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 94.39% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 9.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.8 SECONDS, CPU UTILIZATION IS 94.40% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 94.67% NSERCH= 7 ENERGY= -176.1198387 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0023875 0.0002090 0.0000000 2 H 1.0 0.0020493 -0.0002476 0.0000000 3 O 8.0 0.0002045 -0.0006251 0.0000000 4 H 1.0 0.0000669 0.0003319 -0.0005993 5 H 1.0 0.0000669 0.0003319 0.0005993 MAXIMUM GRADIENT = 0.0023875 RMS GRADIENT = 0.0008712 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000500755 PREDICTED ENERGY CHANGE WAS -0.0000399890 RATIO= 1.252 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.020341 RADIUS OF STEP TAKEN= 0.02034 CURRENT TRUST RADIUS= 0.06558 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3741720742 -0.0184346303 0.0000000000 H 1.0 -0.4617210804 -0.0060524092 0.0000000000 O 8.0 1.3360117127 0.1950001945 0.0000000000 H 1.0 1.7510621064 0.5639653294 0.7623626511 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3741720742 -0.0184346303 0.0000000000 H 1.0 -0.4617210804 -0.0060524092 0.0000000000 O 8.0 1.3360117127 0.1950001945 0.0000000000 H 1.0 1.7510621064 0.5639653294 -0.7623626511 H 1.0 1.7510621064 0.5639653294 0.7623626511 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9125350 * 2.7185751 * 3.2691704 2 H 0.9125350 * 0.0000000 1.8089404 * 2.4088434 * 3 O 2.7185751 * 1.8089404 * 0.0000000 0.9431855 * 4 H 3.2691704 2.4088434 * 0.9431855 * 0.0000000 5 H 3.2691704 2.4088434 * 0.9431855 * 1.5247253 * H 1 F 3.2691704 2 H 2.4088434 * 3 O 0.9431855 * 4 H 1.5247253 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 9.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.3 SECONDS, CPU UTILIZATION IS 94.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 881767 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 94.82% -------------------------- 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 -176.119811715 -176.119811715 0.004456115 0.002569876 2 1 0 -176.119847022 -0.000035307 0.001428493 0.000702104 3 2 0 -176.119850072 -0.000003051 0.000206584 0.000194279 4 3 0 -176.119850391 -0.000000318 0.000160420 0.000059699 5 4 0 -176.119850436 -0.000000045 0.000055607 0.000019160 6 5 0 -176.119850439 -0.000000004 0.000003872 0.000003246 7 6 0 -176.119850440 0.000000000 0.000003724 0.000001775 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198504396 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 94.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.0 SECONDS, CPU UTILIZATION IS 94.91% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 95.13% NSERCH= 8 ENERGY= -176.1198504 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0010339 0.0003628 0.0000000 2 H 1.0 0.0009931 -0.0004740 0.0000000 3 O 8.0 0.0002061 -0.0001084 0.0000000 4 H 1.0 -0.0000827 0.0001098 -0.0001911 5 H 1.0 -0.0000827 0.0001098 0.0001911 MAXIMUM GRADIENT = 0.0010339 RMS GRADIENT = 0.0004145 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000117374 PREDICTED ENERGY CHANGE WAS -0.0000089635 RATIO= 1.309 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008806 RADIUS OF STEP TAKEN= 0.00881 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3727483645 -0.0190581386 0.0000000000 H 1.0 -0.4610861019 -0.0056076222 0.0000000000 O 8.0 1.3330739898 0.1975820321 0.0000000000 H 1.0 1.7515016238 0.5627637713 0.7621103876 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3727483645 -0.0190581386 0.0000000000 H 1.0 -0.4610861019 -0.0056076222 0.0000000000 O 8.0 1.3330739898 0.1975820321 0.0000000000 H 1.0 1.7515016238 0.5627637713 -0.7621103876 H 1.0 1.7515016238 0.5627637713 0.7621103876 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9117615 * 2.7144811 * 3.2680678 2 H 0.9117615 * 0.0000000 1.8056291 * 2.4081949 * 3 O 2.7144811 * 1.8056291 * 0.0000000 0.9430014 * 4 H 3.2680678 2.4081949 * 0.9430014 * 0.0000000 5 H 3.2680678 2.4081949 * 0.9430014 * 1.5242208 * H 1 F 3.2680678 2 H 2.4081949 * 3 O 0.9430014 * 4 H 1.5242208 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 95.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 882566 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 11.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.9 SECONDS, CPU UTILIZATION IS 94.05% -------------------------- 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 -176.119846299 -176.119846299 0.001406307 0.001136716 2 1 0 -176.119853146 -0.000006847 0.000590263 0.000306708 3 2 0 -176.119853726 -0.000000580 0.000089079 0.000072648 4 3 0 -176.119853779 -0.000000053 0.000058825 0.000024189 5 4 0 -176.119853788 -0.000000009 0.000020786 0.000008143 6 5 0 -176.119853789 -0.000000001 0.000001850 0.000001410 7 6 0 -176.119853789 0.000000000 0.000001683 0.000000588 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198537888 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 94.07% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.3 SECONDS, CPU UTILIZATION IS 94.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 94.31% NSERCH= 9 ENERGY= -176.1198538 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000548 0.0004065 0.0000000 2 H 1.0 0.0000424 -0.0005299 0.0000000 3 O 8.0 0.0001338 0.0000173 0.0000000 4 H 1.0 -0.0001155 0.0000531 0.0000288 5 H 1.0 -0.0001155 0.0000531 -0.0000288 MAXIMUM GRADIENT = 0.0005299 RMS GRADIENT = 0.0001831 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000033492 PREDICTED ENERGY CHANGE WAS -0.0000024537 RATIO= 1.365 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006851 RADIUS OF STEP TAKEN= 0.00685 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3719918706 -0.0203680818 0.0000000000 H 1.0 -0.4608342501 -0.0041239333 0.0000000000 O 8.0 1.3311293490 0.1992141916 0.0000000000 H 1.0 1.7519697714 0.5618608186 0.7619163277 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3719918706 -0.0203680818 0.0000000000 H 1.0 -0.4608342501 -0.0041239333 0.0000000000 O 8.0 1.3311293490 0.1992141916 0.0000000000 H 1.0 1.7519697714 0.5618608186 -0.7619163277 H 1.0 1.7519697714 0.5618608186 0.7619163277 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9113024 * 2.7120252 * 3.2678194 2 H 0.9113024 * 0.0000000 1.8034633 * 2.4077701 * 3 O 2.7120252 * 1.8034633 * 0.0000000 0.9429399 * 4 H 3.2678194 2.4077701 * 0.9429399 * 0.0000000 5 H 3.2678194 2.4077701 * 0.9429399 * 1.5238327 * H 1 F 3.2678194 2 H 2.4077701 * 3 O 0.9429399 * 4 H 1.5238327 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.8 SECONDS, CPU UTILIZATION IS 94.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 883040 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 94.44% -------------------------- 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 -176.119851807 -176.119851807 0.000977877 0.000777290 2 1 0 -176.119856010 -0.000004203 0.000352974 0.000210068 3 2 0 -176.119856370 -0.000000359 0.000056369 0.000035184 4 3 0 -176.119856391 -0.000000021 0.000031408 0.000017148 5 4 0 -176.119856395 -0.000000004 0.000007824 0.000004015 6 5 0 -176.119856395 0.000000000 0.000001625 0.000000921 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198563953 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 94.57% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 12.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.5 SECONDS, CPU UTILIZATION IS 94.58% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 94.76% NSERCH= 10 ENERGY= -176.1198564 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0007070 0.0004038 0.0000000 2 H 1.0 -0.0005288 -0.0005165 0.0000000 3 O 8.0 0.0000227 0.0000055 0.0000000 4 H 1.0 -0.0001004 0.0000536 0.0001362 5 H 1.0 -0.0001004 0.0000536 -0.0001362 MAXIMUM GRADIENT = 0.0007070 RMS GRADIENT = 0.0002913 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000026065 PREDICTED ENERGY CHANGE WAS -0.0000015980 RATIO= 1.631 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.017127 RADIUS OF STEP TAKEN= 0.01713 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3709494053 -0.0245930967 0.0000000000 H 1.0 -0.4605335779 0.0009330263 0.0000000000 O 8.0 1.3273313237 0.2025610947 0.0000000000 H 1.0 1.7531972153 0.5597713947 0.7616252441 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3709494053 -0.0245930967 0.0000000000 H 1.0 -0.4605335779 0.0009330263 0.0000000000 O 8.0 1.3273313237 0.2025610947 0.0000000000 H 1.0 1.7531972153 0.5597713947 -0.7616252441 H 1.0 1.7531972153 0.5597713947 0.7616252441 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9107736 * 2.7078253 * 3.2683095 2 H 0.9107736 * 0.0000000 1.7991984 * 2.4068605 * 3 O 2.7078253 * 1.7991984 * 0.0000000 0.9428860 * 4 H 3.2683095 2.4068605 * 0.9428860 * 0.0000000 5 H 3.2683095 2.4068605 * 0.9428860 * 1.5232505 * H 1 F 3.2683095 2 H 2.4068605 * 3 O 0.9428860 * 4 H 1.5232505 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.9 SECONDS, CPU UTILIZATION IS 94.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 883851 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 13.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.3 SECONDS, CPU UTILIZATION IS 94.61% -------------------------- 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 -176.119833989 -176.119833989 0.003695105 0.001762040 2 1 0 -176.119859969 -0.000025980 0.001042081 0.000442936 3 2 0 -176.119862236 -0.000002267 0.000141464 0.000070482 4 3 0 -176.119862342 -0.000000106 0.000065634 0.000029810 5 4 0 -176.119862361 -0.000000019 0.000016995 0.000008060 6 5 0 -176.119862362 -0.000000001 0.000005618 0.000002103 7 6 0 -176.119862362 0.000000000 0.000002086 0.000000419 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198623622 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 94.75% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 94.75% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.1 SECONDS, CPU UTILIZATION IS 94.92% NSERCH= 11 ENERGY= -176.1198624 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0015140 0.0003445 0.0000000 2 H 1.0 -0.0012036 -0.0004044 0.0000000 3 O 8.0 -0.0002070 -0.0001003 0.0000000 4 H 1.0 -0.0000517 0.0000801 0.0002725 5 H 1.0 -0.0000517 0.0000801 -0.0002725 MAXIMUM GRADIENT = 0.0015140 RMS GRADIENT = 0.0005318 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000059670 PREDICTED ENERGY CHANGE WAS -0.0000039676 RATIO= 1.504 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.023869 RADIUS OF STEP TAKEN= 0.02387 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3705007736 -0.0311805583 0.0000000000 H 1.0 -0.4604981352 0.0089644089 0.0000000000 O 8.0 1.3234403192 0.2065363874 0.0000000000 H 1.0 1.7549006803 0.5570617879 0.7615818787 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3705007736 -0.0311805583 0.0000000000 H 1.0 -0.4604981352 0.0089644089 0.0000000000 O 8.0 1.3234403192 0.2065363874 0.0000000000 H 1.0 1.7549006803 0.5570617879 -0.7615818787 H 1.0 1.7549006803 0.5570617879 0.7615818787 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9108877 * 2.7044090 * 3.2701942 2 H 0.9108877 * 0.0000000 1.7948457 * 2.4059114 * 3 O 2.7044090 * 1.7948457 * 0.0000000 0.9428855 * 4 H 3.2701942 2.4059114 * 0.9428855 * 0.0000000 5 H 3.2701942 2.4059114 * 0.9428855 * 1.5231638 * H 1 F 3.2701942 2 H 2.4059114 * 3 O 0.9428855 * 4 H 1.5231638 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 14.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.2 SECONDS, CPU UTILIZATION IS 94.92% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 884474 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 15.5 SECONDS, CPU UTILIZATION IS 95.02% -------------------------- 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 -176.119814753 -176.119814753 0.006363388 0.002729668 2 1 0 -176.119864493 -0.000049740 0.001785772 0.000585182 3 2 0 -176.119868907 -0.000004414 0.000222687 0.000095653 4 3 0 -176.119869106 -0.000000199 0.000072479 0.000057062 5 4 0 -176.119869143 -0.000000036 0.000022344 0.000011012 6 5 0 -176.119869145 -0.000000002 0.000007511 0.000003183 7 6 0 -176.119869145 0.000000000 0.000001873 0.000000849 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198691453 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 95.14% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 15.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.8 SECONDS, CPU UTILIZATION IS 95.14% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 15.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 95.28% NSERCH= 12 ENERGY= -176.1198691 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0015054 0.0001982 0.0000000 2 H 1.0 -0.0011000 -0.0001637 0.0000000 3 O 8.0 -0.0003716 -0.0002416 0.0000000 4 H 1.0 -0.0000169 0.0001036 0.0003017 5 H 1.0 -0.0000169 0.0001036 -0.0003017 MAXIMUM GRADIENT = 0.0015054 RMS GRADIENT = 0.0005127 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000067831 PREDICTED ENERGY CHANGE WAS -0.0000047816 RATIO= 1.419 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.017407 RADIUS OF STEP TAKEN= 0.01741 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3710427053 -0.0363198166 0.0000000000 H 1.0 -0.4609521249 0.0152291047 0.0000000000 O 8.0 1.3219209693 0.2090470634 0.0000000000 H 1.0 1.7561583160 0.5552437312 0.7619744471 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3710427053 -0.0363198166 0.0000000000 H 1.0 -0.4609521249 0.0152291047 0.0000000000 O 8.0 1.3219209693 0.2090470634 0.0000000000 H 1.0 1.7561583160 0.5552437312 -0.7619744471 H 1.0 1.7561583160 0.5552437312 0.7619744471 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9115493 * 2.7041188 * 3.2726043 2 H 0.9115493 * 0.0000000 1.7933772 * 2.4057846 * 3 O 2.7041188 * 1.7933772 * 0.0000000 0.9428782 * 4 H 3.2726043 2.4057846 * 0.9428782 * 0.0000000 5 H 3.2726043 2.4057846 * 0.9428782 * 1.5239489 * H 1 F 3.2726043 2 H 2.4057846 * 3 O 0.9428782 * 4 H 1.5239489 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 95.28% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 884558 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 95.37% -------------------------- 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 -176.119844612 -176.119844612 0.005284318 0.002063490 2 1 0 -176.119870226 -0.000025614 0.001527056 0.000449669 3 2 0 -176.119872539 -0.000002313 0.000176322 0.000079629 4 3 0 -176.119872647 -0.000000109 0.000064027 0.000052461 5 4 0 -176.119872669 -0.000000022 0.000011925 0.000007836 6 5 0 -176.119872670 -0.000000001 0.000005849 0.000002295 7 6 0 -176.119872670 0.000000000 0.000001284 0.000000892 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198726698 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.38 TOTAL CPU TIME = 16.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.4 SECONDS, CPU UTILIZATION IS 93.44% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 16.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.4 SECONDS, CPU UTILIZATION IS 93.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 93.62% NSERCH= 13 ENERGY= -176.1198727 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0007096 0.0000231 0.0000000 2 H 1.0 -0.0003150 0.0000899 0.0000000 3 O 8.0 -0.0002248 -0.0002290 0.0000000 4 H 1.0 -0.0000849 0.0000580 0.0002054 5 H 1.0 -0.0000849 0.0000580 -0.0002054 MAXIMUM GRADIENT = 0.0007096 RMS GRADIENT = 0.0002338 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000035245 PREDICTED ENERGY CHANGE WAS -0.0000028902 RATIO= 1.219 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003066 RADIUS OF STEP TAKEN= 0.00307 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3716940203 -0.0370203090 0.0000000000 H 1.0 -0.4613557439 0.0159081480 0.0000000000 O 8.0 1.3222977729 0.2095358754 0.0000000000 H 1.0 1.7564973811 0.5550100497 0.7624066614 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3716940203 -0.0370203090 0.0000000000 H 1.0 -0.4613557439 0.0159081480 0.0000000000 O 8.0 1.3222977729 0.2095358754 0.0000000000 H 1.0 1.7564973811 0.5550100497 -0.7624066614 H 1.0 1.7564973811 0.5550100497 0.7624066614 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9118756 * 2.7052508 * 3.2737357 2 H 0.9118756 * 0.0000000 1.7941325 * 2.4064013 * 3 O 2.7052508 * 1.7941325 * 0.0000000 0.9429452 * 4 H 3.2737357 2.4064013 * 0.9429452 * 0.0000000 5 H 3.2737357 2.4064013 * 0.9429452 * 1.5248133 * H 1 F 3.2737357 2 H 2.4064013 * 3 O 0.9429452 * 4 H 1.5248133 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 93.62% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 884383 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 17.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 93.73% -------------------------- 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 -176.119873227 -176.119873227 0.000649681 0.000239762 2 1 0 -176.119873675 -0.000000448 0.000201865 0.000051972 3 2 0 -176.119873712 -0.000000038 0.000023135 0.000015497 4 3 0 -176.119873715 -0.000000003 0.000008993 0.000006384 5 4 0 -176.119873716 0.000000000 0.000002851 0.000001291 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198737156 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.4 SECONDS, CPU UTILIZATION IS 93.82% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 17.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.5 SECONDS, CPU UTILIZATION IS 93.83% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 17.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 93.98% NSERCH= 14 ENERGY= -176.1198737 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0002681 -0.0000207 0.0000000 2 H 1.0 0.0000828 0.0001404 0.0000000 3 O 8.0 -0.0001131 -0.0001894 0.0000000 4 H 1.0 -0.0001189 0.0000348 0.0000322 5 H 1.0 -0.0001189 0.0000348 -0.0000322 MAXIMUM GRADIENT = 0.0002681 RMS GRADIENT = 0.0001097 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010458 PREDICTED ENERGY CHANGE WAS -0.0000007078 RATIO= 1.478 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003469 RADIUS OF STEP TAKEN= 0.00347 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3726789061 -0.0369397619 0.0000000000 H 1.0 -0.4620298761 0.0153674253 0.0000000000 O 8.0 1.3229762545 0.2100774838 0.0000000000 H 1.0 1.7569876494 0.5549693333 0.7628591091 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3726789061 -0.0369397619 0.0000000000 H 1.0 -0.4620298761 0.0153674253 0.0000000000 O 8.0 1.3229762545 0.2100774838 0.0000000000 H 1.0 1.7569876494 0.5549693333 -0.7628591091 H 1.0 1.7569876494 0.5549693333 0.7628591091 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9121500 * 2.7069493 * 3.2752287 2 H 0.9121500 * 0.0000000 1.7955943 * 2.4077298 * 3 O 2.7069493 * 1.7955943 * 0.0000000 0.9430113 * 4 H 3.2752287 2.4077298 * 0.9430113 * 0.0000000 5 H 3.2752287 2.4077298 * 0.9430113 * 1.5257182 * H 1 F 3.2752287 2 H 2.4077298 * 3 O 0.9430113 * 4 H 1.5257182 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 93.98% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 884013 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.3 SECONDS, CPU UTILIZATION IS 94.08% -------------------------- 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 -176.119874440 -176.119874440 0.000480632 0.000113354 2 1 0 -176.119874670 -0.000000231 0.000170066 0.000026149 3 2 0 -176.119874687 -0.000000017 0.000011144 0.000007422 4 3 0 -176.119874688 -0.000000001 0.000011162 0.000003915 5 4 0 -176.119874688 0.000000000 0.000005217 0.000000823 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198746885 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 94.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 18.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 94.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 94.31% NSERCH= 15 ENERGY= -176.1198747 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001366 -0.0000318 0.0000000 2 H 1.0 0.0004295 0.0001386 0.0000000 3 O 8.0 0.0000137 -0.0001206 0.0000000 4 H 1.0 -0.0001533 0.0000069 -0.0001478 5 H 1.0 -0.0001533 0.0000069 0.0001478 MAXIMUM GRADIENT = 0.0004295 RMS GRADIENT = 0.0001481 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009728 PREDICTED ENERGY CHANGE WAS -0.0000006855 RATIO= 1.419 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.004857 RADIUS OF STEP TAKEN= 0.00486 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3738774317 -0.0371528955 0.0000000000 H 1.0 -0.4630267442 0.0148935735 0.0000000000 O 8.0 1.3231796898 0.2113248146 0.0000000000 H 1.0 1.7579836285 0.5546891606 0.7631479480 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3738774317 -0.0371528955 0.0000000000 H 1.0 -0.4630267442 0.0148935735 0.0000000000 O 8.0 1.3231796898 0.2113248146 0.0000000000 H 1.0 1.7579836285 0.5546891606 -0.7631479480 H 1.0 1.7579836285 0.5546891606 0.7631479480 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9123365 * 2.7084790 * 3.2773809 2 H 0.9123365 * 0.0000000 1.7969749 * 2.4097015 * 3 O 2.7084790 * 1.7969749 * 0.0000000 0.9430527 * 4 H 3.2773809 2.4097015 * 0.9430527 * 0.0000000 5 H 3.2773809 2.4097015 * 0.9430527 * 1.5262959 * H 1 F 3.2773809 2 H 2.4097015 * 3 O 0.9430527 * 4 H 1.5262959 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.0 SECONDS, CPU UTILIZATION IS 94.31% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 883660 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 19.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.3 SECONDS, CPU UTILIZATION IS 94.39% -------------------------- 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 -176.119874872 -176.119874872 0.000788344 0.000425138 2 1 0 -176.119875687 -0.000000815 0.000252218 0.000109062 3 2 0 -176.119875761 -0.000000074 0.000030890 0.000019300 4 3 0 -176.119875765 -0.000000004 0.000025865 0.000007301 5 4 0 -176.119875766 -0.000000001 0.000004997 0.000002339 6 5 0 -176.119875766 0.000000000 0.000000788 0.000000588 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198757662 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.32 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.6 SECONDS, CPU UTILIZATION IS 94.48% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.7 SECONDS, CPU UTILIZATION IS 94.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 94.61% NSERCH= 16 ENERGY= -176.1198758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0004344 -0.0000324 0.0000000 2 H 1.0 0.0006782 0.0001216 0.0000000 3 O 8.0 0.0000858 -0.0000697 0.0000000 4 H 1.0 -0.0001648 -0.0000098 -0.0002622 5 H 1.0 -0.0001648 -0.0000098 0.0002622 MAXIMUM GRADIENT = 0.0006782 RMS GRADIENT = 0.0002407 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010777 PREDICTED ENERGY CHANGE WAS -0.0000006564 RATIO= 1.642 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.015315 RADIUS OF STEP TAKEN= 0.01532 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3771547181 -0.0386184581 0.0000000000 H 1.0 -0.4661415568 0.0144640437 0.0000000000 O 8.0 1.3229001112 0.2155265547 0.0000000000 H 1.0 1.7613194673 0.5535358367 0.7635087156 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3771547181 -0.0386184581 0.0000000000 H 1.0 -0.4661415568 0.0144640437 0.0000000000 O 8.0 1.3229001112 0.2155265547 0.0000000000 H 1.0 1.7613194673 0.5535358367 -0.7635087156 H 1.0 1.7613194673 0.5535358367 0.7635087156 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9125583 * 2.7119893 * 3.2838411 2 H 0.9125583 * 0.0000000 1.8003045 * 2.4156007 * 3 O 2.7119893 * 1.8003045 * 0.0000000 0.9430840 * 4 H 3.2838411 2.4156007 * 0.9430840 * 0.0000000 5 H 3.2838411 2.4156007 * 0.9430840 * 1.5270174 * H 1 F 3.2838411 2 H 2.4156007 * 3 O 0.9430840 * 4 H 1.5270174 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 94.61% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 882659 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 20.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.5 SECONDS, CPU UTILIZATION IS 94.69% -------------------------- 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 -176.119866701 -176.119866701 0.002020066 0.001591045 2 1 0 -176.119877422 -0.000010721 0.000709930 0.000408650 3 2 0 -176.119878404 -0.000000982 0.000112883 0.000070202 4 3 0 -176.119878461 -0.000000057 0.000088186 0.000027063 5 4 0 -176.119878471 -0.000000009 0.000018607 0.000008013 6 5 0 -176.119878471 -0.000000001 0.000003532 0.000001999 7 6 0 -176.119878471 0.000000000 0.000001834 0.000000392 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198784714 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.36 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.9 SECONDS, CPU UTILIZATION IS 94.26% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 22.0 SECONDS, CPU UTILIZATION IS 94.26% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 94.39% NSERCH= 17 ENERGY= -176.1198785 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0008774 -0.0000291 0.0000000 2 H 1.0 0.0010157 0.0000782 0.0000000 3 O 8.0 0.0001909 0.0000223 0.0000000 4 H 1.0 -0.0001646 -0.0000357 -0.0003911 5 H 1.0 -0.0001646 -0.0000357 0.0003911 MAXIMUM GRADIENT = 0.0010157 RMS GRADIENT = 0.0003837 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000027053 PREDICTED ENERGY CHANGE WAS -0.0000017937 RATIO= 1.508 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.024905 RADIUS OF STEP TAKEN= 0.02491 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3817534609 -0.0418457513 0.0000000000 H 1.0 -0.4710091096 0.0150347733 0.0000000000 O 8.0 1.3214868263 0.2224438346 0.0000000000 H 1.0 1.7667592576 0.5514054786 0.7635618647 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3817534609 -0.0418457513 0.0000000000 H 1.0 -0.4710091096 0.0150347733 0.0000000000 O 8.0 1.3214868263 0.2224438346 0.0000000000 H 1.0 1.7667592576 0.5514054786 -0.7635618647 H 1.0 1.7667592576 0.5514054786 0.7635618647 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9125189 * 2.7161291 * 3.2936463 2 H 0.9125189 * 0.0000000 1.8044557 * 2.4245262 * 3 O 2.7161291 * 1.8044557 * 0.0000000 0.9431384 * 4 H 3.2936463 2.4245262 * 0.9431384 * 0.0000000 5 H 3.2936463 2.4245262 * 0.9431384 * 1.5271237 * H 1 F 3.2936463 2 H 2.4245262 * 3 O 0.9431384 * 4 H 1.5271237 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 94.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 881408 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.8 SECONDS, CPU UTILIZATION IS 94.46% -------------------------- 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 -176.119844642 -176.119844642 0.002638893 0.002789227 2 1 0 -176.119878594 -0.000033952 0.001020340 0.000712737 3 2 0 -176.119881688 -0.000003094 0.000190422 0.000120820 4 3 0 -176.119881862 -0.000000174 0.000144150 0.000047655 5 4 0 -176.119881889 -0.000000027 0.000028323 0.000015618 6 5 0 -176.119881891 -0.000000003 0.000006304 0.000003745 7 6 0 -176.119881892 0.000000000 0.000002952 0.000000691 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.4 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198818916 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 94.55% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 21.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.1 SECONDS, CPU UTILIZATION IS 94.55% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 22.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 94.66% NSERCH= 18 ENERGY= -176.1198819 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0010475 -0.0000239 0.0000000 2 H 1.0 0.0010717 0.0000290 0.0000000 3 O 8.0 0.0001098 -0.0000001 0.0000000 4 H 1.0 -0.0000670 -0.0000025 -0.0004516 5 H 1.0 -0.0000670 -0.0000025 0.0004516 MAXIMUM GRADIENT = 0.0010717 RMS GRADIENT = 0.0004224 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000034201 PREDICTED ENERGY CHANGE WAS -0.0000023468 RATIO= 1.457 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.024446 RADIUS OF STEP TAKEN= 0.02445 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 19 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3857842103 -0.0455966888 0.0000000000 H 1.0 -0.4758365478 0.0165292828 0.0000000000 O 8.0 1.3198428088 0.2290558455 0.0000000000 H 1.0 1.7720103602 0.5492276872 0.7630973728 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3857842103 -0.0455966888 0.0000000000 H 1.0 -0.4758365478 0.0165292828 0.0000000000 O 8.0 1.3198428088 0.2290558455 0.0000000000 H 1.0 1.7720103602 0.5492276872 -0.7630973728 H 1.0 1.7720103602 0.5492276872 0.7630973728 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9120660 * 2.7195315 * 3.3026959 2 H 0.9120660 * 0.0000000 1.8082123 * 2.4328791 * 3 O 2.7195315 * 1.8082123 * 0.0000000 0.9430181 * 4 H 3.3026959 2.4328791 * 0.9430181 * 0.0000000 5 H 3.3026959 2.4328791 * 0.9430181 * 1.5261947 * H 1 F 3.3026959 2 H 2.4328791 * 3 O 0.9430181 * 4 H 1.5261947 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 22.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.6 SECONDS, CPU UTILIZATION IS 94.67% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 880295 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.30 TOTAL CPU TIME = 22.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.9 SECONDS, CPU UTILIZATION IS 94.73% -------------------------- 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 -176.119846361 -176.119846361 0.002195386 0.002770483 2 1 0 -176.119881120 -0.000034759 0.000840521 0.000696751 3 2 0 -176.119884264 -0.000003144 0.000186838 0.000117754 4 3 0 -176.119884440 -0.000000176 0.000133970 0.000046997 5 4 0 -176.119884469 -0.000000029 0.000028619 0.000013178 6 5 0 -176.119884471 -0.000000002 0.000007826 0.000003490 7 6 0 -176.119884471 0.000000000 0.000002931 0.000000721 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198844711 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.37 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.3 SECONDS, CPU UTILIZATION IS 94.66% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 23.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.3 SECONDS, CPU UTILIZATION IS 94.66% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.48 TOTAL CPU TIME = 23.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 94.76% NSERCH= 19 ENERGY= -176.1198845 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0006805 -0.0000109 0.0000000 2 H 1.0 0.0006203 -0.0000081 0.0000000 3 O 8.0 0.0000607 -0.0000044 0.0000000 4 H 1.0 -0.0000003 0.0000117 -0.0002347 5 H 1.0 -0.0000003 0.0000117 0.0002347 MAXIMUM GRADIENT = 0.0006805 RMS GRADIENT = 0.0002533 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000025796 PREDICTED ENERGY CHANGE WAS -0.0000019956 RATIO= 1.293 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008812 RADIUS OF STEP TAKEN= 0.00881 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 20 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3863440904 -0.0474153834 0.0000000000 H 1.0 -0.4769800128 0.0179873507 0.0000000000 O 8.0 1.3184837331 0.2314626090 0.0000000000 H 1.0 1.7735415705 0.5482046187 0.7627299147 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3863440904 -0.0474153834 0.0000000000 H 1.0 -0.4769800128 0.0179873507 0.0000000000 O 8.0 1.3184837331 0.2314626090 0.0000000000 H 1.0 1.7735415705 0.5482046187 -0.7627299147 H 1.0 1.7735415705 0.5482046187 0.7627299147 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9117130 * 2.7191665 * 3.3047538 2 H 0.9117130 * 0.0000000 1.8081100 * 2.4346940 * 3 O 2.7191665 * 1.8081100 * 0.0000000 0.9429528 * 4 H 3.3047538 2.4346940 * 0.9429528 * 0.0000000 5 H 3.3047538 2.4346940 * 0.9429528 * 1.5254598 * H 1 F 3.3047538 2 H 2.4346940 * 3 O 0.9429528 * 4 H 1.5254598 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 23.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.8 SECONDS, CPU UTILIZATION IS 94.76% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 880252 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 23.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.1 SECONDS, CPU UTILIZATION IS 94.83% -------------------------- 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 -176.119878124 -176.119878124 0.001377306 0.001093028 2 1 0 -176.119884583 -0.000006460 0.000396085 0.000274014 3 2 0 -176.119885159 -0.000000575 0.000072048 0.000045532 4 3 0 -176.119885189 -0.000000031 0.000047897 0.000018615 5 4 0 -176.119885195 -0.000000005 0.000009195 0.000004758 6 5 0 -176.119885195 0.000000000 0.000003291 0.000001357 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.3 SECONDS ( 0.1 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198851952 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.31 TOTAL CPU TIME = 24.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.4 SECONDS, CPU UTILIZATION IS 94.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 24.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.5 SECONDS, CPU UTILIZATION IS 94.90% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.47 TOTAL CPU TIME = 24.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 94.99% NSERCH= 20 ENERGY= -176.1198852 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0002525 -0.0000028 0.0000000 2 H 1.0 0.0002110 -0.0000093 0.0000000 3 O 8.0 -0.0000503 -0.0000538 0.0000000 4 H 1.0 0.0000459 0.0000329 -0.0000801 5 H 1.0 0.0000459 0.0000329 0.0000801 MAXIMUM GRADIENT = 0.0002525 RMS GRADIENT = 0.0000942 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007240 PREDICTED ENERGY CHANGE WAS -0.0000005771 RATIO= 1.255 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002026 RADIUS OF STEP TAKEN= 0.00203 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 21 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3858446177 -0.0477756304 0.0000000000 H 1.0 -0.4767243636 0.0186269805 0.0000000000 O 8.0 1.3181454424 0.2315169608 0.0000000000 H 1.0 1.7733331549 0.5480377514 0.7625955077 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3858446177 -0.0477756304 0.0000000000 H 1.0 -0.4767243636 0.0186269805 0.0000000000 O 8.0 1.3181454424 0.2315169608 0.0000000000 H 1.0 1.7733331549 0.5480377514 -0.7625955077 H 1.0 1.7733331549 0.5480377514 0.7625955077 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9115421 * 2.7183757 * 3.3040808 2 H 0.9115421 * 0.0000000 1.8074512 * 2.4340474 * 3 O 2.7183757 * 1.8074512 * 0.0000000 0.9428325 * 4 H 3.3040808 2.4340474 * 0.9428325 * 0.0000000 5 H 3.3040808 2.4340474 * 0.9428325 * 1.5251910 * H 1 F 3.3040808 2 H 2.4340474 * 3 O 0.9428325 * 4 H 1.5251910 * 5 H 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 24.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 94.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 880415 59 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.31 TOTAL CPU TIME = 25.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.3 SECONDS, CPU UTILIZATION IS 95.05% -------------------------- 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 -176.119885092 -176.119885092 0.000468243 0.000181067 2 1 0 -176.119885287 -0.000000194 0.000140970 0.000039719 3 2 0 -176.119885303 -0.000000017 0.000016836 0.000010900 4 3 0 -176.119885305 -0.000000001 0.000007238 0.000004557 5 4 0 -176.119885305 0.000000000 0.000001674 0.000000928 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.2 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -176.1198853051 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.26 TOTAL CPU TIME = 25.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 95.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 25.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.5 SECONDS, CPU UTILIZATION IS 95.10% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.49 TOTAL CPU TIME = 25.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.0 SECONDS, CPU UTILIZATION IS 95.19% NSERCH= 21 ENERGY= -176.1198853 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000114 0.0000005 0.0000000 2 H 1.0 -0.0000054 -0.0000018 0.0000000 3 O 8.0 0.0000418 0.0000131 0.0000000 4 H 1.0 -0.0000125 -0.0000059 0.0000503 5 H 1.0 -0.0000125 -0.0000059 -0.0000503 MAXIMUM GRADIENT = 0.0000503 RMS GRADIENT = 0.0000224 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3858446177 -0.0477756304 0.0000000000 H 1.0 -0.4767243636 0.0186269805 0.0000000000 O 8.0 1.3181454424 0.2315169608 0.0000000000 H 1.0 1.7733331549 0.5480377514 0.7625955077 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.3858446177 -0.0477756304 0.0000000000 H 1.0 -0.4767243636 0.0186269805 0.0000000000 O 8.0 1.3181454424 0.2315169608 0.0000000000 H 1.0 1.7733331549 0.5480377514 -0.7625955077 H 1.0 1.7733331549 0.5480377514 0.7625955077 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F H O H 1 F 0.0000000 0.9115421 * 2.7183757 * 3.3040808 2 H 0.9115421 * 0.0000000 1.8074512 * 2.4340474 * 3 O 2.7183757 * 1.8074512 * 0.0000000 0.9428325 * 4 H 3.3040808 2.4340474 * 0.9428325 * 0.0000000 5 H 3.3040808 2.4340474 * 0.9428325 * 1.5251910 * H 1 F 3.3040808 2 H 2.4340474 * 3 O 0.9428325 * 4 H 1.5251910 * 5 H 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 34.2278125249 ELECTRONIC ENERGY = -210.3476978300 TOTAL ENERGY = -176.1198853051 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -26.2533 -20.6078 -1.5632 -1.4058 -0.7775 A' A' A' A' A'' 1 F 1 S 0.547664 0.000001 -0.120908 0.005453 0.000000 2 F 1 S 0.473422 0.000001 -0.202042 0.009149 0.000000 3 F 1 X 0.001210 -0.000006 0.029319 0.000884 0.000000 4 F 1 Y 0.000091 -0.000001 0.002220 0.000125 0.000000 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.004537 6 F 1 S 0.005659 0.000010 0.623281 -0.026968 0.000000 7 F 1 X -0.000551 0.000010 0.052288 0.001538 0.000000 8 F 1 Y -0.000041 0.000001 0.003945 0.000201 0.000000 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.006876 10 F 1 S 0.001397 -0.000032 0.373801 -0.024856 0.000000 11 F 1 X 0.000148 -0.000034 0.031663 -0.000976 0.000000 12 F 1 Y 0.000013 -0.000005 0.002543 0.000023 0.000000 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.006026 14 F 1 S -0.000171 -0.000168 0.004179 -0.003616 0.000000 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-0.013829 64 H 5 Z 0.020835 0.012085 -0.009994 -0.003547 -0.014609 16 17 18 19 20 0.2547 0.2898 0.3525 0.3751 0.4208 A' A' A' A'' A' 1 F 1 S 0.022692 -0.012994 0.000431 0.000000 0.014903 2 F 1 S 0.040509 -0.023112 0.000697 0.000000 0.025799 3 F 1 X -0.002571 -0.032199 -0.021991 0.000000 -0.117223 4 F 1 Y -0.013076 -0.019794 0.105220 0.000000 -0.017557 5 F 1 Z 0.000000 0.000000 0.000000 0.100327 0.000000 6 F 1 S -0.001047 0.068860 -0.001411 0.000000 -0.026661 7 F 1 X -0.020369 -0.022256 -0.020763 0.000000 -0.122529 8 F 1 Y -0.017130 -0.021150 0.081702 0.000000 -0.014216 9 F 1 Z 0.000000 0.000000 0.000000 0.072644 0.000000 10 F 1 S -0.662967 0.029002 -0.020424 0.000000 -0.479220 11 F 1 X 0.183554 -0.279129 -0.102863 0.000000 -0.547327 12 F 1 Y -0.025204 -0.080472 0.548263 0.000000 -0.097926 13 F 1 Z 0.000000 0.000000 0.000000 0.554801 0.000000 14 F 1 S -1.533114 4.038491 0.318303 0.000000 -1.381470 15 F 1 X -1.237473 2.260766 0.370691 0.000000 0.691342 16 F 1 Y -0.050867 0.245051 -1.329119 0.000000 0.229302 17 F 1 Z 0.000000 0.000000 0.000000 -1.443764 0.000000 18 F 1 XX 0.113749 -0.039167 -0.003195 0.000000 0.017883 19 F 1 YY 0.075803 -0.001909 0.002138 0.000000 0.032670 20 F 1 ZZ 0.073448 -0.003842 -0.000076 0.000000 0.034191 21 F 1 XY 0.003800 -0.002696 0.008941 0.000000 -0.003466 22 F 1 XZ 0.000000 0.000000 0.000000 0.012738 0.000000 23 F 1 YZ 0.000000 0.000000 0.000000 0.000418 0.000000 24 H 2 S 0.034621 -0.025806 0.003360 0.000000 0.065570 25 H 2 S -0.224213 0.193680 -0.008482 0.000000 -0.085208 26 H 2 S 3.715079 -6.607112 -0.412011 0.000000 3.766972 27 H 2 X 0.036310 -0.024910 0.001191 0.000000 0.011253 28 H 2 Y 0.004094 -0.000006 -0.008736 0.000000 0.000860 29 H 2 Z 0.000000 0.000000 0.000000 -0.004942 0.000000 30 O 3 S -0.002081 0.008592 -0.000254 0.000000 -0.001120 31 O 3 S -0.002564 0.019225 -0.000008 0.000000 -0.005696 32 O 3 X 0.029898 0.024385 0.013427 0.000000 0.037895 33 O 3 Y 0.020545 0.021458 -0.021750 0.000000 0.005682 34 O 3 Z 0.000000 0.000000 0.000000 -0.001577 0.000000 35 O 3 S 0.050196 0.096458 0.021219 0.000000 -0.134345 36 O 3 X 0.042653 0.027848 0.014231 0.000000 0.062072 37 O 3 Y 0.022296 0.013341 -0.015030 0.000000 0.015056 38 O 3 Z 0.000000 0.000000 0.000000 0.007864 0.000000 39 O 3 S -0.256979 -1.045221 -0.142840 0.000000 0.974262 40 O 3 X 0.015467 0.029320 0.039516 0.000000 0.088712 41 O 3 Y 0.027934 0.096054 -0.162747 0.000000 0.011599 42 O 3 Z 0.000000 0.000000 0.000000 -0.153683 0.000000 43 O 3 S 5.224899 8.149811 2.393519 0.000000 -4.606660 44 O 3 X 2.425884 0.147446 0.453575 0.000000 0.856763 45 O 3 Y 1.192252 0.674885 0.934101 0.000000 -0.214719 46 O 3 Z 0.000000 0.000000 0.000000 2.109396 0.000000 47 O 3 XX 0.031336 0.070387 0.010150 0.000000 -0.043053 48 O 3 YY 0.030097 0.085972 0.014789 0.000000 -0.082588 49 O 3 ZZ -0.016298 0.054628 -0.001514 0.000000 -0.070881 50 O 3 XY -0.009962 -0.010467 0.004534 0.000000 0.011592 51 O 3 XZ 0.000000 0.000000 0.000000 -0.016369 0.000000 52 O 3 YZ 0.000000 0.000000 0.000000 -0.017886 0.000000 53 H 4 S -0.040065 -0.022425 -0.009069 0.019832 -0.000599 54 H 4 S 0.160059 0.118773 0.042221 -0.063106 -0.094876 55 H 4 S -3.641802 -3.310702 -1.321638 2.026876 1.256446 56 H 4 X -0.001684 -0.001919 -0.000172 0.007886 0.008629 57 H 4 Y -0.003279 -0.001566 0.005356 0.008178 -0.002018 58 H 4 Z 0.020100 0.006573 0.006554 -0.003652 0.006988 59 H 5 S -0.040065 -0.022425 -0.009069 -0.019832 -0.000599 60 H 5 S 0.160059 0.118773 0.042221 0.063106 -0.094876 61 H 5 S -3.641802 -3.310702 -1.321638 -2.026876 1.256446 62 H 5 X -0.001684 -0.001919 -0.000172 -0.007886 0.008629 63 H 5 Y -0.003279 -0.001566 0.005356 -0.008178 -0.002018 64 H 5 Z -0.020100 -0.006573 -0.006554 -0.003652 -0.006988 ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -313.1957703383 TWO ELECTRON ENERGY = 102.8480725083 NUCLEAR REPULSION ENERGY = 34.2278125249 ------------------ TOTAL ENERGY = -176.1198853051 ELECTRON-ELECTRON POTENTIAL ENERGY = 102.8480725083 NUCLEUS-ELECTRON POTENTIAL ENERGY = -489.2006472040 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 34.2278125249 ------------------ TOTAL POTENTIAL ENERGY = -352.1247621708 TOTAL KINETIC ENERGY = 176.0048768657 VIRIAL RATIO (V/T) = 2.0006534389 --------------------------------------- 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 1.999951 -0.000004 1.853915 0.003269 0.000776 2 0.000047 0.000011 0.143228 0.006477 0.000028 3 0.000003 1.999866 0.002647 1.674144 1.328577 4 0.000000 0.000063 0.000105 0.158055 0.335310 5 0.000000 0.000063 0.000105 0.158055 0.335310 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.437041 0.231112 1.963291 1.984515 0.049739 2 0.334099 -0.031590 0.009148 0.011039 -0.026156 3 0.207367 1.607317 0.026337 0.005185 1.953839 4 0.010747 0.096581 0.000612 -0.000369 0.011289 5 0.010747 0.096581 0.000612 -0.000369 0.011289 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.07673 1.02352 2 F 1 S 0.91980 0.94910 3 F 1 X 0.32485 0.32691 4 F 1 Y 0.41026 0.42000 5 F 1 Z 0.41013 0.41980 6 F 1 S 1.12173 0.88027 7 F 1 X 0.71928 0.66907 8 F 1 Y 0.85545 0.84146 9 F 1 Z 0.85476 0.84143 10 F 1 S 0.71167 0.43018 11 F 1 X 0.52052 0.48227 12 F 1 Y 0.66112 0.58675 13 F 1 Z 0.66376 0.58734 14 F 1 S 0.04314 0.10010 15 F 1 X 0.01869 0.09742 16 F 1 Y 0.05733 0.11807 17 F 1 Z 0.05533 0.11819 18 F 1 XX 0.04227 0.15008 19 F 1 YY 0.02700 0.14667 20 F 1 ZZ 0.02710 0.14680 21 F 1 XY 0.00138 0.00063 22 F 1 XZ 0.00130 0.00052 23 F 1 YZ 0.00001 0.00000 24 H 2 S 0.24049 0.23696 25 H 2 S 0.20703 0.24194 26 H 2 S -0.05418 0.07391 27 H 2 X 0.03070 0.09082 28 H 2 Y 0.01122 0.03141 29 H 2 Z 0.01107 0.03108 30 O 3 S 1.08341 1.02894 31 O 3 S 0.91224 0.93784 32 O 3 X 0.32877 0.33274 33 O 3 Y 0.35607 0.36326 34 O 3 Z 0.25740 0.25561 35 O 3 S 0.98543 0.69030 36 O 3 X 0.73338 0.71358 37 O 3 Y 0.78395 0.76344 38 O 3 Z 0.62389 0.55811 39 O 3 S 0.79252 0.38170 40 O 3 X 0.65225 0.54900 41 O 3 Y 0.67078 0.58989 42 O 3 Z 0.43468 0.41767 43 O 3 S -0.00791 0.08193 44 O 3 X 0.07511 0.11194 45 O 3 Y 0.06758 0.12568 46 O 3 Z 0.00351 0.07566 47 O 3 XX 0.01076 0.15675 48 O 3 YY 0.00234 0.15260 49 O 3 ZZ 0.02154 0.16797 50 O 3 XY 0.00331 0.00236 51 O 3 XZ 0.00927 0.01096 52 O 3 YZ 0.00501 0.00570 53 H 4 S 0.26465 0.26009 54 H 4 S 0.28117 0.29835 55 H 4 S 0.02820 0.07541 56 H 4 X 0.01119 0.03292 57 H 4 Y 0.01142 0.03177 58 H 4 Z 0.01575 0.04330 59 H 5 S 0.26465 0.26009 60 H 5 S 0.28117 0.29835 61 H 5 S 0.02820 0.07541 62 H 5 X 0.01119 0.03292 63 H 5 Y 0.01142 0.03177 64 H 5 Z 0.01575 0.04330 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.2643837 2 0.2027779 0.3683147 3 0.0652111 -0.1472151 8.2998549 4 -0.0043834 0.0112262 0.2937155 0.3317203 5 -0.0043834 0.0112262 0.2937155 -0.0198873 0.3317203 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.523606 -0.523606 9.336600 -0.336600 2 H 0.446330 0.553670 0.706118 0.293882 3 O 8.805282 -0.805282 8.473615 -0.473615 4 H 0.612391 0.387609 0.741833 0.258167 5 H 0.612391 0.387609 0.741833 0.258167 ------------------------------- 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 0.912 0.777 1 3 2.718 0.088 2 3 1.807 -0.137 3 4 0.943 0.850 3 5 0.943 0.850 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.866 0.866 0.000 2 H 0.635 0.635 0.000 3 O 1.651 1.651 0.000 4 H 0.851 0.851 0.000 5 H 0.851 0.851 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.106934 0.194797 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 4.368198 1.453344 0.000000 4.603625 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 25.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.0 SECONDS, CPU UTILIZATION IS 95.19% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -176.1198853051 -1.138916714E-05 4.740305061E-07 0.000000000E+00-5.413922854E-06-1.756193042E-06 0.000000000E+00 4.176529144E-05 1.307618797E-05 0.000000000E+00-1.248110032E-05 -5.897012586E-06 5.034758550E-05-1.248110032E-05-5.897012586E-06-5.034758550E-05 4.368197932E+00 1.453344351E+00-8.019343718E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 27.0 SECONDS, CPU UTILIZATION IS 95.19% AN AIMPAC INPUT FILE IS BEING WRITTEN TO FILE 7 985480 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Fri Jul 8 13:26:48 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.