----- GAMESS execution script ----- This job is running on host at 月 8月 1 18:20:20 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 60 68053236 1% /work1 Initiating 1 compute processes to run job d2_gms Executable gamess.00.x will be run from directory /u1/pgm/gamess Working scratch directory on each host will be /work/user/scr Running gamess.00.x on as compute process 0 Running gamess.00.x on as data server 1 Process initiation completed. ****************************************************** * GAMESS VERSION = 20 JUN 2002 (R1) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE: CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI EXECUTION OF GAMESS BEGUN Mon Aug 1 18:20:20 2005 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MULT=1 MAXIT=100 COORD=ZMT INPUT CARD> MPLEVL=2 NZVAR=6 $END INPUT CARD> $BASIS GBASIS=n31 NGAUSS=6 NPFUNC=1 NDFUNC=1 DIFFSP=.T. $END INPUT CARD> $STATPT HESS=READ $END INPUT CARD> $GUESS GUESS=HUCKEL $END INPUT CARD> $DATA INPUT CARD>(HF)2 MP2/6-31G** OPTIMIZE INPUT CARD>CS INPUT CARD> INPUT CARD> F INPUT CARD> F 1 r1 INPUT CARD> H 1 r2 2 a1 INPUT CARD> H 2 r3 1 a2 3 180.0 INPUT CARD> INPUT CARD>r1 2.738 INPUT CARD>r2 0.9261 INPUT CARD>r3 0.9229 INPUT CARD>a1 7.3 INPUT CARD>a2 112.0 INPUT CARD> $END INPUT CARD>! $ZMAT IZMAT(1)=1,1,2, 1,1,3, 1,2,4, 2,2,1,3, 2,1,2,4, 3,1,2,3,4 $END INPUT CARD> $HESS INPUT CARD>ENERGY IS -200.0318262314 E(NUC) IS 30.2814118197 INPUT CARD> 1 1 5.92639627E-01 8.54991572E-02 0.00000000E+00-1.13600261E-02 2.34339752E-03 INPUT CARD> 1 2 0.00000000E+00-5.82279021E-01-8.55542457E-02 0.00000000E+00 9.95519487E-04 INPUT CARD> 1 3-2.28820127E-03 0.00000000E+00 INPUT CARD> 2 1 8.54991572E-02 3.03842935E-02 0.00000000E+00 9.07933683E-04 3.35765731E-03 INPUT CARD> 2 2 0.00000000E+00-8.46745908E-02-3.28364258E-02 0.00000000E+00-1.73253478E-03 INPUT CARD> 2 3-9.05540550E-04 0.00000000E+00 INPUT CARD> 3 1 0.00000000E+00 0.00000000E+00 1.79888683E-02 0.00000000E+00 0.00000000E+00 INPUT CARD> 3 2 2.67269169E-03 0.00000000E+00 0.00000000E+00-1.97665223E-02 0.00000000E+00 INPUT CARD> 3 3 0.00000000E+00-8.94775035E-04 INPUT CARD> 4 1-1.13600261E-02 9.07933683E-04 0.00000000E+00 1.25528213E-01-2.13561196E-01 INPUT CARD> 4 2 0.00000000E+00-1.86022114E-03-4.24225341E-03 0.00000000E+00-1.12308260E-01 INPUT CARD> 4 3 2.16895540E-01 0.00000000E+00 INPUT CARD> 5 1 2.34339752E-03 3.35765731E-03 0.00000000E+00-2.13561196E-01 5.28915811E-01 INPUT CARD> 5 2 0.00000000E+00-5.17713807E-03-5.94973951E-03 0.00000000E+00 2.16393225E-01 INPUT CARD> 5 3-5.26323449E-01 0.00000000E+00 INPUT CARD> 6 1 0.00000000E+00 0.00000000E+00 2.67269169E-03 0.00000000E+00 0.00000000E+00 INPUT CARD> 6 2 1.56905782E-02 0.00000000E+00 0.00000000E+00-3.94936106E-03 0.00000000E+00 INPUT CARD> 6 3 0.00000000E+00-1.44138040E-02 INPUT CARD> 7 1-5.82279021E-01-8.46745908E-02 0.00000000E+00-1.86022114E-03-5.17713807E-03 INPUT CARD> 7 2 0.00000000E+00 5.85445940E-01 8.48787111E-02 0.00000000E+00-1.30247742E-03 INPUT CARD> 7 3 4.97290167E-03 0.00000000E+00 INPUT CARD> 8 1-8.55542457E-02-3.28364258E-02 0.00000000E+00-4.24225341E-03-5.94973951E-03 INPUT CARD> 8 2 0.00000000E+00 8.48787111E-02 3.79082538E-02 0.00000000E+00 4.91774656E-03 INPUT CARD> 8 3 8.77930329E-04 0.00000000E+00 INPUT CARD> 9 1 0.00000000E+00 0.00000000E+00-1.97665223E-02 0.00000000E+00 0.00000000E+00 INPUT CARD> 9 2-3.94936106E-03 0.00000000E+00 0.00000000E+00 2.24341214E-02 0.00000000E+00 INPUT CARD> 9 3 0.00000000E+00 1.28139300E-03 ..... DONE SETTING UP THE RUN ..... 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N31 IGAUSS= 6 POLAR=POPLE NDFUNC= 1 DIFFSP= T NPFUNC= 1 DIFFS= F RUN TITLE --------- (HF)2 MP2/6-31G** OPTIMIZE THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7380000 H 1 0.9261000 2 7.3000 H 2 0.9229000 1 112.0000 3 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 0.707 IYY= 74.370 IZZ= 75.077 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 -2.6473780556 -0.0191008797 0.0000000000 F 9.0 2.5256062229 0.0868777870 0.0000000000 H 1.0 -0.9164071096 0.2387807211 0.0000000000 H 1.0 3.2119147497 -1.5164358656 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7380000 * 0.9261000 * 3.2002461 2 F 2.7380000 * 0.0000000 1.8232080 * 0.9229000 * 3 H 0.9261000 * 1.8232080 * 0.0000000 2.3738674 * 4 H 3.2002461 0.9229000 * 2.3738674 * 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 7001.7130900 0.001819616901 1 S 2 1051.3660900 0.013916079607 1 S 3 239.2856900 0.068405324535 1 S 4 67.3974453 0.233185760119 1 S 5 21.5199573 0.471267439240 1 S 6 7.4031013 0.356618546182 2 L 7 20.8479528 -0.108506975109 0.071628724237 2 L 8 4.8083083 -0.146451658147 0.345912102697 2 L 9 1.3440699 1.128688581135 0.722469956367 3 L 10 0.3581514 1.000000000000 1.000000000000 4 L 11 0.1076000 1.000000000000 1.000000000000 5 D 12 0.8000000 1.000000000000 F 6 S 13 7001.7130900 0.001819616901 6 S 14 1051.3660900 0.013916079607 6 S 15 239.2856900 0.068405324535 6 S 16 67.3974453 0.233185760119 6 S 17 21.5199573 0.471267439240 6 S 18 7.4031013 0.356618546182 7 L 19 20.8479528 -0.108506975109 0.071628724237 7 L 20 4.8083083 -0.146451658147 0.345912102697 7 L 21 1.3440699 1.128688581135 0.722469956367 8 L 22 0.3581514 1.000000000000 1.000000000000 9 L 23 0.1076000 1.000000000000 1.000000000000 10 D 24 0.8000000 1.000000000000 H 11 S 25 18.7311370 0.033494604338 11 S 26 2.8253944 0.234726953484 11 S 27 0.6401217 0.813757326146 12 S 28 0.1612778 1.000000000000 13 P 29 1.1000000 1.000000000000 H 14 S 30 18.7311370 0.033494604338 14 S 31 2.8253944 0.234726953484 14 S 32 0.6401217 0.813757326146 15 S 33 0.1612778 1.000000000000 16 P 34 1.1000000 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 16 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 48 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 = 4 THE NUCLEAR REPULSION ENERGY IS 30.2814118197 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 6 COORD =ZMT ECP =NONE RELWFN=NONE LOCAL =NONE ISPHER= -1 NOSYM = 0 MAXIT = 100 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS --------------- REPLICATED MEMORY= 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 ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 2 NBCORE = 2 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 NUMBER OF CORE -A- ORBITALS = 2 NUMBER OF CORE -B- ORBITALS = 2 NUMBER OF OCC. -A- ORBITALS = 10 NUMBER OF OCC. -B- ORBITALS = 10 NUMBER OF MOLECULAR ORBITALS = 48 NUMBER OF BASIS FUNCTIONS = 48 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 4 1 4 2 5 2 4 2 1 6 3 4 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -1) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.1740698 2.7380000 2 STRETCH 3 1 1.7500752 0.9261000 3 BEND 3 1 2 0.1274090 7.3000000 4 STRETCH 4 2 1.7440281 0.9229000 5 BEND 4 2 1 1.9547688 112.0000000 6 TORSION 4 2 1 3 3.1415927 180.0000000 ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 36 A'' = 12 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=READ $HESS GROUP READ FROM CARDS ENERGY IS -200.0318262314 E(NUC) IS 30.2814118197 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =READ 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 -1.4009322372 -0.0101077510 0.0000000000 F 9.0 1.3364933537 0.0459737484 0.0000000000 H 1.0 -0.4849417934 0.1263573251 0.0000000000 H 1.0 1.6996722120 -0.8024633600 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4009322372 -0.0101077510 0.0000000000 F 9.0 1.3364933537 0.0459737484 0.0000000000 H 1.0 -0.4849417934 0.1263573251 0.0000000000 H 1.0 1.6996722120 -0.8024633600 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.1740698 2.7380000 2 STRETCH 3 1 1.7500752 0.9261000 3 BEND 3 1 2 0.1274090 7.3000000 4 STRETCH 4 2 1.7440281 0.9229000 5 BEND 4 2 1 1.9547688 112.0000000 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7380000 H 1 0.9261000 2 7.3000000 H 2 0.9229000 1 112.0000000 3 180.0000000 0 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 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 20416 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 = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 60832 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 = 2864 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 3886 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC =12682 II,JST,KST,LST = 9 1 1 1 NREC = 3 INTLOC = 292 II,JST,KST,LST = 10 1 1 1 NREC = 4 INTLOC =12719 II,JST,KST,LST = 11 1 1 1 NREC = 8 INTLOC = 9581 II,JST,KST,LST = 12 1 1 1 NREC = 9 INTLOC =10501 II,JST,KST,LST = 13 1 1 1 NREC = 10 INTLOC =12978 II,JST,KST,LST = 14 1 1 1 NREC = 14 INTLOC = 8364 II,JST,KST,LST = 15 1 1 1 NREC = 15 INTLOC =14570 II,JST,KST,LST = 16 1 1 1 NREC = 17 INTLOC = 9536 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314881 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 56.25% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 30.2814118197 MAXIT = 100 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-06 SOSCF WILL OPTIMIZE 380 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF STEP= 48320 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -199.534141335 -199.534141335 0.181901788 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -200.034116527 -0.499975192 0.042779936 0.045251944 3 2 0 -200.052984413 -0.018867886 0.016533334 0.012117603 4 3 0 -200.054348970 -0.001364557 0.007278498 0.004576977 5 4 0 -200.054480393 -0.000131423 0.001372846 0.001510212 6 5 0 -200.054491075 -0.000010682 0.000364528 0.000236986 7 6 0 -200.054491886 -0.000000811 0.000145715 0.000045642 8 7 0 -200.054491926 -0.000000040 0.000011825 0.000005099 9 8 0 -200.054491926 0.000000000 0.000004898 0.000001545 10 9 0 -200.054491926 0.000000000 0.000001214 0.000000520 11 10 0 -200.054491926 0.000000000 0.000000291 0.000000252 ----------------- 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 -200.0544919262 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -26.3610 -26.2873 -1.6526 -1.5785 -0.8205 A' A' A' A' A' 1 F 1 S -0.000051 0.994247 -0.013108 -0.223449 0.015081 2 F 1 S -0.000012 0.016834 0.032547 0.535028 -0.035400 3 F 1 X -0.000024 0.000959 0.006401 0.063258 0.105860 4 F 1 Y -0.000003 0.000139 0.000701 0.009015 0.018451 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.000024 0.011348 0.018486 0.399493 -0.055480 7 F 1 X 0.000032 -0.000451 0.001072 0.025663 0.057475 8 F 1 Y -0.000011 -0.000068 -0.000142 0.003074 0.010040 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 S 0.000340 -0.000721 0.000254 0.038314 -0.021944 11 F 1 X 0.000188 0.000318 0.000081 0.008451 -0.000350 12 F 1 Y 0.000061 0.000056 0.000360 0.001485 0.001044 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 F 1 XX 0.000008 -0.005468 0.002602 0.034026 0.003216 15 F 1 YY 0.000003 -0.005333 0.002211 0.029453 -0.002657 16 F 1 ZZ 0.000005 -0.005330 0.002207 0.029275 -0.002757 17 F 1 XY -0.000001 -0.000023 0.000007 0.000695 0.001146 18 F 1 XZ 0.000000 0.000000 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2 Z 0.000000 -0.006180 0.000000 0.000000 0.080265 29 F 2 S -1.466309 0.000000 -0.754871 0.111579 0.000000 30 F 2 X 0.223655 0.000000 0.319584 -0.072423 0.000000 31 F 2 Y 0.395615 0.000000 -0.168397 0.127203 0.000000 32 F 2 Z 0.000000 0.104643 0.000000 0.000000 -0.066697 33 F 2 XX -0.266077 0.000000 -0.443660 -0.400606 0.000000 34 F 2 YY -0.806692 0.000000 -0.540328 -0.407137 0.000000 35 F 2 ZZ -0.623227 0.000000 -0.384524 0.467006 0.000000 36 F 2 XY 0.061344 0.000000 0.057005 -0.388198 0.000000 37 F 2 XZ 0.000000 0.138846 0.000000 0.000000 0.893972 38 F 2 YZ 0.000000 0.195713 0.000000 0.000000 0.389285 39 H 3 S 0.282654 0.000000 0.203854 -0.072620 0.000000 40 H 3 S -1.499491 0.000000 -0.823456 -1.062073 0.000000 41 H 3 X 0.193311 0.000000 0.036454 0.127820 0.000000 42 H 3 Y -0.231813 0.000000 0.311931 0.035083 0.000000 43 H 3 Z 0.000000 -0.403384 0.000000 0.000000 0.027808 44 H 4 S -0.131105 0.000000 -0.003919 -0.037962 0.000000 45 H 4 S 0.658318 0.000000 -0.105231 0.104501 0.000000 46 H 4 X 0.098563 0.000000 -0.046174 0.143673 0.000000 47 H 4 Y 0.055553 0.000000 0.010081 0.070858 0.000000 48 H 4 Z 0.000000 -0.083738 0.000000 0.000000 -0.002670 36 37 38 39 40 2.1564 2.1564 2.2386 2.8505 2.9398 A' A'' A' A' A' 1 F 1 S 0.001413 0.000000 -0.060383 0.000798 -0.009094 2 F 1 S 0.024886 0.000000 -1.136873 -0.125481 -0.308212 3 F 1 X 0.000756 0.000000 -0.081023 -0.115176 -0.171551 4 F 1 Y 0.004178 0.000000 0.023993 -0.022936 -0.057672 5 F 1 Z 0.000000 -0.005291 0.000000 0.000000 0.000000 6 F 1 S -0.062095 0.000000 2.820181 0.147777 0.560810 7 F 1 X -0.012245 0.000000 0.610133 0.137847 0.250426 8 F 1 Y -0.009292 0.000000 0.001800 0.045144 0.200940 9 F 1 Z 0.000000 0.010093 0.000000 0.000000 0.000000 10 F 1 S -0.007862 0.000000 0.079374 0.045097 -0.127502 11 F 1 X -0.006583 0.000000 0.071083 0.018986 -0.086484 12 F 1 Y 0.003874 0.000000 0.140089 -0.046926 -0.013068 13 F 1 Z 0.000000 -0.007337 0.000000 0.000000 0.000000 14 F 1 XX -0.005473 0.000000 -0.656324 0.098485 0.044227 15 F 1 YY -0.841685 0.000000 -0.190534 -0.085725 -0.093046 16 F 1 ZZ 0.871020 0.000000 -0.191569 -0.092211 -0.196395 17 F 1 XY 0.146400 0.000000 0.130056 0.039411 0.425832 18 F 1 XZ 0.000000 -0.152678 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.988150 0.000000 0.000000 0.000000 20 F 2 S -0.000019 0.000000 0.013378 -0.023796 0.008783 21 F 2 S -0.003443 0.000000 0.203735 -0.813397 0.067522 22 F 2 X -0.002470 0.000000 0.053733 -0.107246 0.145764 23 F 2 Y -0.006592 0.000000 0.049596 0.395373 -0.076919 24 F 2 Z 0.000000 0.007834 0.000000 0.000000 0.000000 25 F 2 S 0.007947 0.000000 -0.607872 1.431627 -0.159718 26 F 2 X 0.006131 0.000000 -0.155865 0.121385 -0.450531 27 F 2 Y 0.015908 0.000000 -0.101407 -0.652967 -0.016606 28 F 2 Z 0.000000 -0.015358 0.000000 0.000000 0.000000 29 F 2 S -0.006048 0.000000 1.117572 -0.904379 0.163420 30 F 2 X 0.011478 0.000000 -0.526594 -0.075268 0.036494 31 F 2 Y -0.019812 0.000000 -0.071434 0.449226 -0.033619 32 F 2 Z 0.000000 0.013666 0.000000 0.000000 0.000000 33 F 2 XX -0.019290 0.000000 0.766914 -0.427351 -0.307159 34 F 2 YY 0.001110 0.000000 0.032432 0.397538 0.395267 35 F 2 ZZ 0.014885 0.000000 -0.580022 -0.597623 0.043259 36 F 2 XY -0.003155 0.000000 0.068702 -0.420193 0.525448 37 F 2 XZ 0.000000 -0.012679 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 -0.005617 0.000000 0.000000 0.000000 39 H 3 S -0.002529 0.000000 0.112626 -0.114092 -0.286217 40 H 3 S 0.050630 0.000000 -2.101408 0.039974 0.013202 41 H 3 X -0.006612 0.000000 0.263643 -0.124986 -0.151972 42 H 3 Y 0.000232 0.000000 0.051173 -0.057141 -0.460765 43 H 3 Z 0.000000 -0.001305 0.000000 0.000000 0.000000 44 H 4 S 0.004464 0.000000 -0.005182 -0.997314 0.131381 45 H 4 S -0.013613 0.000000 -0.270294 1.014319 -0.139995 46 H 4 X -0.004760 0.000000 0.107280 -0.114189 0.876773 47 H 4 Y -0.000781 0.000000 0.061679 0.525649 0.238639 48 H 4 Z 0.000000 0.000285 0.000000 0.000000 0.000000 41 42 43 44 45 2.9775 3.0430 3.0538 3.1161 3.9635 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.010386 0.000000 0.001846 -0.000718 2 F 1 S 0.000000 -0.567836 0.000000 -0.470618 0.072856 3 F 1 X 0.000000 -0.313205 0.000000 -0.269202 -0.032546 4 F 1 Y 0.000000 -0.081100 0.000000 0.030901 -0.005235 5 F 1 Z -0.003083 0.000000 0.081908 0.000000 0.000000 6 F 1 S 0.000000 1.011515 0.000000 0.806277 -0.261804 7 F 1 X 0.000000 0.612555 0.000000 0.578675 -0.274173 8 F 1 Y 0.000000 0.267389 0.000000 -0.287712 -0.051480 9 F 1 Z 0.015492 0.000000 -0.429153 0.000000 0.000000 10 F 1 S 0.000000 -0.204384 0.000000 0.061533 0.059271 11 F 1 X 0.000000 -0.153822 0.000000 -0.040635 0.085334 12 F 1 Y 0.000000 -0.054003 0.000000 0.091913 0.002624 13 F 1 Z -0.002793 0.000000 0.071723 0.000000 0.000000 14 F 1 XX 0.000000 0.353920 0.000000 0.469224 -0.232543 15 F 1 YY 0.000000 -0.289302 0.000000 -0.395375 0.052416 16 F 1 ZZ 0.000000 -0.396050 0.000000 -0.235015 0.064900 17 F 1 XY 0.000000 0.473964 0.000000 -0.550438 -0.077133 18 F 1 XZ 0.035081 0.000000 -0.848488 0.000000 0.000000 19 F 1 YZ 0.004966 0.000000 -0.127213 0.000000 0.000000 20 F 2 S 0.000000 0.020027 0.000000 0.030292 -0.212594 21 F 2 S 0.000000 -0.040781 0.000000 -0.107619 -0.601338 22 F 2 X 0.000000 0.116324 0.000000 0.196485 0.163006 23 F 2 Y 0.000000 -0.109279 0.000000 -0.031824 -0.370236 24 F 2 Z 0.072842 0.000000 0.036801 0.000000 0.000000 25 F 2 S 0.000000 -0.049301 0.000000 -0.028367 3.439619 26 F 2 X 0.000000 -0.031923 0.000000 -0.394785 0.569588 27 F 2 Y 0.000000 0.135472 0.000000 -0.035182 -1.350306 28 F 2 Z -0.413388 0.000000 -0.066247 0.000000 0.000000 29 F 2 S 0.000000 0.073682 0.000000 0.303553 -0.261131 30 F 2 X 0.000000 -0.007319 0.000000 0.038792 0.053212 31 F 2 Y 0.000000 0.005679 0.000000 -0.117387 0.067053 32 F 2 Z 0.052447 0.000000 -0.023080 0.000000 0.000000 33 F 2 XX 0.000000 0.504495 0.000000 0.221795 -0.920154 34 F 2 YY 0.000000 -0.292798 0.000000 0.082287 0.439880 35 F 2 ZZ 0.000000 0.006911 0.000000 -0.015863 -1.206816 36 F 2 XY 0.000000 -0.326718 0.000000 0.154851 -0.818308 37 F 2 XZ -0.343926 0.000000 0.060149 0.000000 0.000000 38 F 2 YZ 0.796620 0.000000 0.039741 0.000000 0.000000 39 H 3 S 0.000000 -0.717897 0.000000 -0.428046 0.334612 40 H 3 S 0.000000 0.076083 0.000000 -0.422445 0.104607 41 H 3 X 0.000000 -0.256915 0.000000 -0.377732 -0.195825 42 H 3 Y 0.000000 -0.469392 0.000000 0.838079 0.011158 43 H 3 Z -0.041856 0.000000 1.069576 0.000000 0.000000 44 H 4 S 0.000000 0.031907 0.000000 0.061128 -1.961469 45 H 4 S 0.000000 -0.042972 0.000000 -0.270618 -0.464901 46 H 4 X 0.000000 -0.445505 0.000000 0.250643 0.571951 47 H 4 Y 0.000000 -0.343950 0.000000 -0.010302 -1.360197 48 H 4 Z 1.070332 0.000000 0.060154 0.000000 0.000000 46 47 48 4.2140 4.9436 4.9851 A' A' A' 1 F 1 S -0.104860 -0.140438 -0.723983 2 F 1 S -0.507277 -0.498533 -2.270127 3 F 1 X 0.350696 -0.140365 -0.165404 4 F 1 Y 0.058540 -0.017241 -0.017410 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 2.663556 1.755960 9.307453 7 F 1 X 1.867287 0.033613 0.214407 8 F 1 Y 0.247421 -0.027026 0.000622 9 F 1 Z 0.000000 0.000000 0.000000 10 F 1 S 0.344095 0.408213 -1.129069 11 F 1 X -0.036917 0.390094 0.024909 12 F 1 Y 0.034843 0.062899 0.067956 13 F 1 Z 0.000000 0.000000 0.000000 14 F 1 XX 1.262764 -0.637746 -2.984564 15 F 1 YY -0.785379 -0.599596 -2.909980 16 F 1 ZZ -0.827455 -0.589094 -2.907023 17 F 1 XY 0.346329 -0.042093 -0.012975 18 F 1 XZ 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 20 F 2 S -0.084120 -0.673154 0.146952 21 F 2 S -0.207751 -2.066740 0.446334 22 F 2 X -0.003430 -0.000537 0.038090 23 F 2 Y -0.009257 0.191163 -0.027350 24 F 2 Z 0.000000 0.000000 0.000000 25 F 2 S 0.999734 8.163005 -1.907724 26 F 2 X -0.005740 -0.447029 -0.061622 27 F 2 Y -0.192886 0.525343 -0.073295 28 F 2 Z 0.000000 0.000000 0.000000 29 F 2 S 0.297306 -1.461162 0.936427 30 F 2 X -0.278755 0.154871 -0.371651 31 F 2 Y 0.050478 -0.036832 -0.023587 32 F 2 Z 0.000000 0.000000 0.000000 33 F 2 XX -0.321354 -2.649764 0.691574 34 F 2 YY -0.175431 -3.210574 0.603830 35 F 2 ZZ -0.388569 -2.628110 0.512059 36 F 2 XY -0.075623 0.284500 -0.037182 37 F 2 XZ 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 39 H 3 S -2.068490 0.137945 0.183802 40 H 3 S -1.502444 -0.708138 -1.101270 41 H 3 X 1.627865 -0.338383 -0.224851 42 H 3 Y 0.283138 0.017525 -0.008074 43 H 3 Z 0.000000 0.000000 0.000000 44 H 4 S -0.238983 0.737364 -0.076992 45 H 4 S -0.039275 0.190633 -0.138729 46 H 4 X 0.097089 -0.277263 0.071490 47 H 4 Y -0.087852 0.680296 -0.080153 48 H 4 Z 0.000000 0.000000 0.000000 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.22 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 125.00% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- # CORE ORBITALS = 2 # OCCUPIED ORBITALS = 8 # MOLECULAR ORBITALS = 48 # BASIS FUNCTIONS = 48 MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION MINIMUM= 95306 WORDS, USING 1 ORBITAL PER PASS MAXIMUM= 492570 WORDS, USING ONLY 1 AO INTEGRAL PASS EACH ADDITIONAL 56752 WORDS REDUCES PASS COUNT BY 1. MP2 ENERGY/GRADIENT TEI TRANSFORMATION # OF WORDS AVAILABLE = 999964 # OF WORDS USED = 493179 # OF ORBITALS/PASS = 8 # OF INTEGRAL PASSES = 1 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 PASS # 1 TOOK 0.36 SECONDS. RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0544919262 E(1)= 0.0 E(2)= -0.3848781287 E(MP2)= -200.4393700550 DONE WITH -MP2- GRADIENT TEI TRANFORMATION 23040 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15 70836 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 79.17% ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -340.4873392132 TWO ELECTRON ENERGY = 109.7665573385 NUCLEAR REPULSION ENERGY = 30.2814118197 ------------------ TOTAL ENERGY = -200.4393700550 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.7665573385 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.8874646895 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2814118197 ------------------ TOTAL POTENTIAL ENERGY = -399.8394955313 TOTAL KINETIC ENERGY = 199.4001254763 VIRIAL RATIO (V/T) = 2.0052118552 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1844735091 BARE H ENERGY= -340.4873392132 ELECTRONIC ENERGY = -230.3359063612 KINETIC ENERGY= 199.4001254763 N-N REPULSION= 30.2814118197 TOTAL ENERGY= -200.0544945414 SIGMA PART(1+2)= -208.2828136324 (K,V1,2)= 186.8935630502 -485.9217423081 90.7453656255 PI PART(1+2)= -22.0530927287 (K,V1,2)= 12.5065624261 -53.9657223814 19.4060672266 SIGMA SKELETON, ERROR= -178.0014018127 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000009 2.000070 0.006588 1.864711 0.062926 2 2.000050 0.000005 1.848374 0.009595 1.530371 3 -0.000010 -0.000075 0.004260 0.124848 0.037213 4 -0.000049 0.000000 0.140777 0.000846 0.369490 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.186249 0.004880 0.380993 1.981308 1.984031 2 0.491589 1.984366 1.562096 0.008697 0.005599 3 0.298975 0.000171 0.047980 0.010443 0.010337 4 0.023187 0.010583 0.008931 -0.000448 0.000033 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97786 2 F 1 S 0.99488 0.83848 3 F 1 X 0.95010 0.87360 4 F 1 Y 1.17139 1.12760 5 F 1 Z 1.17777 1.13461 6 F 1 S 0.78443 0.46854 7 F 1 X 0.57673 0.59178 8 F 1 Y 0.73231 0.70462 9 F 1 Z 0.73554 0.70724 10 F 1 S 0.05355 0.10935 11 F 1 X 0.02621 0.10714 12 F 1 Y 0.07190 0.12687 13 F 1 Z 0.07429 0.12702 14 F 1 XX 0.04571 0.16039 15 F 1 YY 0.03961 0.15251 16 F 1 ZZ 0.03950 0.15250 17 F 1 XY 0.00159 0.00116 18 F 1 XZ 0.00129 0.00052 19 F 1 YZ 0.00002 0.00001 20 F 2 S 1.99492 1.97784 21 F 2 S 0.99638 0.83816 22 F 2 X 1.13508 1.08926 23 F 2 Y 0.97570 0.90463 24 F 2 Z 1.18823 1.14507 25 F 2 S 0.77780 0.46960 26 F 2 X 0.71773 0.68393 27 F 2 Y 0.59234 0.60212 28 F 2 Z 0.73371 0.70410 29 F 2 S 0.04232 0.10680 30 F 2 X 0.05767 0.11850 31 F 2 Y 0.03291 0.10935 32 F 2 Z 0.06678 0.12008 33 F 2 XX 0.04329 0.15405 34 F 2 YY 0.04317 0.15773 35 F 2 ZZ 0.03887 0.15122 36 F 2 XY 0.00258 0.00409 37 F 2 XZ 0.00009 0.00002 38 F 2 YZ 0.00115 0.00047 39 H 3 S 0.42564 0.37131 40 H 3 S 0.05153 0.13739 41 H 3 X 0.03553 0.08373 42 H 3 Y 0.01093 0.03160 43 H 3 Z 0.01051 0.03032 44 H 4 S 0.43159 0.37832 45 H 4 S 0.06602 0.12994 46 H 4 X 0.01420 0.03803 47 H 4 Y 0.03092 0.06998 48 H 4 Z 0.01062 0.03054 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2333238 2 -0.0056955 9.1874937 3 0.2438810 0.0050917 0.2867403 4 0.0002553 0.2538520 -0.0015715 0.3008159 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471765 -0.471765 9.361805 -0.361805 2 F 9.440742 -0.440742 9.337030 -0.337030 3 H 0.534142 0.465858 0.654350 0.345650 4 H 0.553352 0.446648 0.646815 0.353185 ------------------------------- 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 3 0.926 0.761 2 4 0.923 0.800 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.763 0.763 0.000 2 F 0.824 0.824 0.000 3 H 0.782 0.782 0.000 4 H 0.799 0.799 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.262520 -1.638642 0.000000 3.650916 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 79.17% --------------------- CPHF FOR MP2 GRADIENT --------------------- -MP2- LAGRANGIAN TOOK = 0.020 SECONDS ..... SOLVING CPHF IN THE AO BASIS ..... MAXIMUM Z-VECTOR ERROR= 5.911291E-04 ..... INITIATING DIIS PROCEDURE ..... MAXIMUM Z-VECTOR ERROR= 4.056665E-04 MAXIMUM Z-VECTOR ERROR= 1.440919E-04 MAXIMUM Z-VECTOR ERROR= 3.693036E-05 MAXIMUM Z-VECTOR ERROR= 4.876862E-06 MAXIMUM Z-VECTOR ERROR= 3.807308E-07 MAXIMUM Z-VECTOR ERROR= 1.176171E-07 MAXIMUM Z-VECTOR ERROR= 1.606701E-08 MAXIMUM Z-VECTOR ERROR= 3.086326E-09 MAXIMUM Z-VECTOR ERROR= 5.313116E-10 MAXIMUM Z-VECTOR ERROR= 1.207316E-10 MAXIMUM Z-VECTOR ERROR= 2.594949E-11 ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... -MP2- CPHF EQUATIONS TOOK = 0.220 SECONDS -MP2- W2(OCC,OCC) TOOK = 0.020 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 106.25% MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 1.9901 1.9900 1.9770 1.9770 1.9761 1.9759 1.9710 1.9696 0.0258 0.0229 0.0182 0.0177 0.0165 0.0152 0.0086 0.0082 0.0041 0.0041 0.0038 0.0038 0.0038 0.0038 0.0035 0.0035 0.0035 0.0035 0.0006 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001-0.0002-0.0002 THERE ARE 19.8268 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1732 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.5870418301 TWO ELECTRON ENERGY = 108.8662599554 NUCLEAR REPULSION ENERGY = 30.2814118197 ------------------ TOTAL ENERGY = -200.4393700550 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.8662599554 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.9533498402 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 30.2814118197 ------------------ TOTAL POTENTIAL ENERGY = -399.8056780651 TOTAL KINETIC ENERGY = 199.3663080101 VIRIAL RATIO (V/T) = 2.0053823640 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7995953804 BARE H ENERGY= -339.5870418301 ELECTRONIC ENERGY = -229.6933186053 KINETIC ENERGY= 199.3663080101 N-N REPULSION= 30.2814118197 TOTAL ENERGY= -199.4119067855 SIGMA PART(1+2)= -207.8704009233 (K,V1,2)= 186.9988445670 -485.4795527995 90.6103073092 PI PART(1+2)= -21.8229176820 (K,V1,2)= 12.3674634431 -53.4737970408 19.2834159156 SIGMA SKELETON, ERROR= -177.5889891035 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000009 2.000070 0.006588 1.864711 0.062926 2 2.000050 0.000005 1.848374 0.009595 1.530371 3 -0.000010 -0.000075 0.004260 0.124848 0.037213 4 -0.000049 0.000000 0.140777 0.000846 0.369490 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.186249 0.004880 0.380993 1.981308 1.984031 2 0.491589 1.984366 1.562096 0.008697 0.005599 3 0.298975 0.000171 0.047980 0.010443 0.010337 4 0.023187 0.010583 0.008931 -0.000448 0.000033 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97784 2 F 1 S 0.99237 0.84012 3 F 1 X 0.95304 0.87385 4 F 1 Y 1.14912 1.10335 5 F 1 Z 1.15518 1.11005 6 F 1 S 0.79540 0.46732 7 F 1 X 0.54533 0.57599 8 F 1 Y 0.71920 0.69939 9 F 1 Z 0.72307 0.70255 10 F 1 S 0.06293 0.11395 11 F 1 X 0.02839 0.11309 12 F 1 Y 0.09835 0.14838 13 F 1 Z 0.10151 0.14874 14 F 1 XX 0.04268 0.16112 15 F 1 YY 0.03652 0.15334 16 F 1 ZZ 0.03637 0.15335 17 F 1 XY 0.00527 0.00476 18 F 1 XZ 0.00499 0.00406 19 F 1 YZ 0.00350 0.00348 20 F 2 S 1.99489 1.97782 21 F 2 S 0.99357 0.83978 22 F 2 X 1.11637 1.06840 23 F 2 Y 0.97535 0.90175 24 F 2 Z 1.16524 1.12039 25 F 2 S 0.79037 0.46877 26 F 2 X 0.70163 0.67723 27 F 2 Y 0.56436 0.58681 28 F 2 Z 0.72357 0.70100 29 F 2 S 0.05244 0.11083 30 F 2 X 0.08041 0.13462 31 F 2 Y 0.04064 0.11789 32 F 2 Z 0.09264 0.14062 33 F 2 XX 0.04015 0.15481 34 F 2 YY 0.04013 0.15844 35 F 2 ZZ 0.03562 0.15216 36 F 2 XY 0.00611 0.00797 37 F 2 XZ 0.00364 0.00354 38 F 2 YZ 0.00481 0.00398 39 H 3 S 0.43511 0.37551 40 H 3 S 0.06612 0.14217 41 H 3 X 0.03314 0.08162 42 H 3 Y 0.01241 0.03311 43 H 3 Z 0.01210 0.03188 44 H 4 S 0.43903 0.38111 45 H 4 S 0.07584 0.13385 46 H 4 X 0.01505 0.03898 47 H 4 Y 0.02896 0.06811 48 H 4 Z 0.01217 0.03213 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2387977 2 -0.0094811 9.1970501 3 0.2183500 0.0053391 0.3371291 4 0.0004731 0.2290200 -0.0019380 0.3434968 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.448140 -0.448140 9.354738 -0.354738 2 F 9.421928 -0.421928 9.326810 -0.326810 3 H 0.558880 0.441120 0.664284 0.335716 4 H 0.571052 0.428948 0.654168 0.345832 ------------------------------- 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 3 0.926 0.741 2 4 0.923 0.778 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 1.043 0.740 0.304 2 F 1.108 0.805 0.303 3 H 0.808 0.768 0.040 4 H 0.816 0.777 0.039 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.165536 -1.576049 0.000000 3.536177 ...... 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 107.29% FORMING NON-SEPARABLE PART OF THE MP2 2ND ORDER DENSITY MATRIX... 240755 -2DM- ELEMENTS WRITTEN ON FILE 16 ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 87.50% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 88.28% ---------------------- GRADIENT OF THE ENERGY ---------------------- MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. ( 8 OCCUPIED MO-S) MINIMUM MEMORY = 196759 (ONE OCCUPIED MO/DERIVATIVE INTEGRAL PASS) MAXIMUM MEMORY = 591895 (ALL OCCUPIED MO-S IN A SINGLE PASS) MEMORY USED = 591895, WITH 1 DERIVATIVE PASSES, 8 MO-S/PASS THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 8992 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.25% NSERCH= 0 ENERGY= -200.4393701 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0073736 0.0012089 0.0000000 2 F 9.0 0.0027825 -0.0068797 0.0000000 3 H 1.0 -0.0065704 -0.0015335 0.0000000 4 H 1.0 -0.0035857 0.0072044 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7380000 -0.0007963 2 STRETCH 3 1 0.9261000 -0.0067246 3 BEND 3 1 2 7.3000000 -0.0009601 4 STRETCH 4 2 0.9229000 -0.0080341 5 BEND 4 2 1 112.0000000 -0.0008045 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0073736 RMS GRADIENT = 0.0042933 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.064075 RADIUS OF STEP TAKEN= 0.06407 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015341 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4172175723 -0.0102231176 0.0000000000 F 9.0 1.3518229306 0.0457572422 0.0000000000 H 1.0 -0.4962329717 0.1340396746 0.0000000000 H 1.0 1.7289802845 -0.8038896124 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4172175723 -0.0102231176 0.0000000000 F 9.0 1.3518229306 0.0457572422 0.0000000000 H 1.0 -0.4962329717 0.1340396746 0.0000000000 H 1.0 1.7289802845 -0.8038896124 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2337970 2.7696063 2 STRETCH 3 1 1.7616305 0.9322148 3 BEND 3 1 2 0.1351634 7.7442929 4 STRETCH 4 2 1.7566804 0.9295953 5 BEND 4 2 1 1.9683513 112.7782215 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7696063 H 1 0.9322148 2 7.7442929 H 2 0.9295953 1 112.7782215 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7696063 * 0.9322148 * 3.2447600 2 F 2.7696063 * 0.0000000 1.8501633 * 0.9295953 * 3 H 0.9322148 * 1.8501633 * 0.0000000 2.4148055 * 4 H 3.2447600 0.9295953 * 2.4148055 * 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= 1.6 SECONDS, CPU UTILIZATION IS 96.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312105 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 1.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 88.02% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053870179 -200.053870179 0.003792897 0.002642420 2 1 0 -200.053931520 -0.000061341 0.000958533 0.000640269 3 2 0 -200.053936110 -0.000004591 0.000451070 0.000258345 4 3 0 -200.053936700 -0.000000590 0.000137057 0.000073044 5 4 0 -200.053936759 -0.000000059 0.000051161 0.000015350 6 5 0 -200.053936763 -0.000000004 0.000006922 0.000002611 7 6 0 -200.053936763 0.000000000 0.000002397 0.000000847 8 7 0 -200.053936763 0.000000000 0.000000609 0.000000464 9 8 0 -200.053936763 0.000000000 0.000000261 0.000000130 ----------------- 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 -200.0539367633 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 SECONDS, CPU UTILIZATION IS 97.40% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539367633 E(1)= 0.0 E(2)= -0.3855622473 E(MP2)= -200.4394990106 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 99.11% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 96.48% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 99.61% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 103.47% NSERCH= 1 ENERGY= -200.4394990 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000650 0.0000559 0.0000000 2 F 9.0 0.0001933 0.0002195 0.0000000 3 H 1.0 0.0001593 -0.0002341 0.0000000 4 H 1.0 -0.0002877 -0.0000413 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7696063 -0.0000907 2 STRETCH 3 1 0.9322148 0.0001212 3 BEND 3 1 2 7.7442929 -0.0004508 4 STRETCH 4 2 0.9295953 -0.0000790 5 BEND 4 2 1 112.7782215 -0.0004913 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0002877 RMS GRADIENT = 0.0001465 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001289556 PREDICTED ENERGY CHANGE WAS -0.0001226453 RATIO= 1.051 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013947 RADIUS OF STEP TAKEN= 0.01395 CURRENT TRUST RADIUS= 0.12815 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007442 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4198412884 -0.0102307351 0.0000000000 F 9.0 1.3540806668 0.0453879656 0.0000000000 H 1.0 -0.4994762135 0.1381797431 0.0000000000 H 1.0 1.7391225749 -0.8009248908 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4198412884 -0.0102307351 0.0000000000 F 9.0 1.3540806668 0.0453879656 0.0000000000 H 1.0 -0.4994762135 0.1381797431 0.0000000000 H 1.0 1.7391225749 -0.8009248908 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2430060 2.7744795 2 STRETCH 3 1 1.7617046 0.9322540 3 BEND 3 1 2 0.1398276 8.0115342 4 STRETCH 4 2 1.7570415 0.9297864 5 BEND 4 2 1 1.9777228 113.3151689 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7744795 H 1 0.9322540 2 8.0115342 H 2 0.9297864 1 113.3151689 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7744795 * 0.9322540 * 3.2564167 2 F 2.7744795 * 0.0000000 1.8558781 * 0.9297864 * 3 H 0.9322540 * 1.8558781 * 0.0000000 2.4276001 * 4 H 3.2564167 0.9297864 * 2.4276001 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.13% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311577 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 97.81% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053930490 -200.053930490 0.002396106 0.001760254 2 1 0 -200.053942870 -0.000012380 0.000752714 0.000432015 3 2 0 -200.053944108 -0.000001237 0.000273336 0.000070475 4 3 0 -200.053944174 -0.000000067 0.000113570 0.000028449 5 4 0 -200.053944183 -0.000000009 0.000012995 0.000008903 6 5 0 -200.053944184 -0.000000001 0.000006911 0.000002454 7 6 0 -200.053944184 0.000000000 0.000001014 0.000000340 8 7 0 -200.053944184 0.000000000 0.000000222 0.000000083 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539441841 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 93.18% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539441841 E(1)= 0.0 E(2)= -0.3855604751 E(MP2)= -200.4395046592 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 3.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 94.53% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 3.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 101.30% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 95.19% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.2 SECONDS, CPU UTILIZATION IS 95.43% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 97.99% NSERCH= 2 ENERGY= -200.4395047 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0002182 -0.0000277 0.0000000 2 F 9.0 0.0000708 0.0003519 0.0000000 3 H 1.0 0.0002263 -0.0000661 0.0000000 4 H 1.0 -0.0000789 -0.0002581 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7744795 -0.0000062 2 STRETCH 3 1 0.9322540 0.0002129 3 BEND 3 1 2 8.0115342 -0.0001785 4 STRETCH 4 2 0.9297864 0.0002023 5 BEND 4 2 1 113.3151689 -0.0003140 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0003519 RMS GRADIENT = 0.0001596 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000056487 PREDICTED ENERGY CHANGE WAS -0.0000037813 RATIO= 1.494 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.015016 RADIUS OF STEP TAKEN= 0.01502 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015414 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4215485223 -0.0101417482 0.0000000000 F 9.0 1.3552653349 0.0448716406 0.0000000000 H 1.0 -0.5019173968 0.1414357917 0.0000000000 H 1.0 1.7514145881 -0.7961252342 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4215485223 -0.0101417482 0.0000000000 F 9.0 1.3552653349 0.0448716406 0.0000000000 H 1.0 -0.5019173968 0.1414357917 0.0000000000 H 1.0 1.7514145881 -0.7961252342 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2484470 2.7773588 2 STRETCH 3 1 1.7612988 0.9320392 3 BEND 3 1 2 0.1435464 8.2246057 4 STRETCH 4 2 1.7567440 0.9296289 5 BEND 4 2 1 1.9912055 114.0876726 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7773588 H 1 0.9320392 2 8.2246057 H 2 0.9296289 1 114.0876726 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7773588 * 0.9320392 * 3.2688629 2 F 2.7773588 * 0.0000000 1.8596915 * 0.9296289 * 3 H 0.9320392 * 1.8596915 * 0.0000000 2.4405995 * 4 H 3.2688629 0.9296289 * 2.4405995 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 4.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 97.99% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311123 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 101.34% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053958616 -200.053958616 0.003503518 0.002539257 2 1 0 -200.053980439 -0.000021824 0.001086477 0.000619879 3 2 0 -200.053982610 -0.000002171 0.000385304 0.000098517 4 3 0 -200.053982728 -0.000000117 0.000165881 0.000036887 5 4 0 -200.053982744 -0.000000016 0.000017373 0.000015732 6 5 0 -200.053982745 -0.000000001 0.000009685 0.000004199 7 6 0 -200.053982745 0.000000000 0.000001568 0.000000482 8 7 0 -200.053982745 0.000000000 0.000000332 0.000000125 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539827454 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 97.71% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539827454 E(1)= 0.0 E(2)= -0.3855248636 E(MP2)= -200.4395076091 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 5.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 98.63% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 5.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 97.43% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 98.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 99.08% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.69% NSERCH= 3 ENERGY= -200.4395076 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000619 -0.0000690 0.0000000 2 F 9.0 0.0000432 0.0001066 0.0000000 3 H 1.0 0.0000334 0.0000700 0.0000000 4 H 1.0 -0.0000148 -0.0001076 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7773588 0.0000284 2 STRETCH 3 1 0.9320392 0.0000443 3 BEND 3 1 2 8.2246057 0.0001120 4 STRETCH 4 2 0.9296289 0.0000910 5 BEND 4 2 1 114.0876726 -0.0001040 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001076 RMS GRADIENT = 0.0000575 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000029498 PREDICTED ENERGY CHANGE WAS -0.0000025386 RATIO= 1.162 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005861 RADIUS OF STEP TAKEN= 0.00586 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002768 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4216340974 -0.0100148691 0.0000000000 F 9.0 1.3551083365 0.0446913922 0.0000000000 H 1.0 -0.5018669707 0.1403115486 0.0000000000 H 1.0 1.7559368882 -0.7939949332 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4216340974 -0.0100148691 0.0000000000 F 9.0 1.3551083365 0.0446913922 0.0000000000 H 1.0 -0.5018669707 0.1403115486 0.0000000000 H 1.0 1.7559368882 -0.7939949332 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2483006 2.7772813 2 STRETCH 3 1 1.7611695 0.9319708 3 BEND 3 1 2 0.1423082 8.1536590 4 STRETCH 4 2 1.7565898 0.9295474 5 BEND 4 2 1 1.9969289 114.4155952 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7772813 H 1 0.9319708 2 8.1536590 H 2 0.9295474 1 114.4155952 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7772813 * 0.9319708 * 3.2728553 2 F 2.7772813 * 0.0000000 1.8594355 * 0.9295474 * 3 H 0.9319708 * 1.8594355 * 0.0000000 2.4434825 * 4 H 3.2728553 0.9295474 * 2.4434825 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 100.69% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311005 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 5.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 97.86% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053989801 -200.053989801 0.001490873 0.001080082 2 1 0 -200.053993692 -0.000003891 0.000458945 0.000261462 3 2 0 -200.053994070 -0.000000378 0.000160494 0.000040624 4 3 0 -200.053994090 -0.000000020 0.000066580 0.000014749 5 4 0 -200.053994093 -0.000000003 0.000006487 0.000003206 6 5 0 -200.053994093 0.000000000 0.000003278 0.000001658 7 6 0 -200.053994093 0.000000000 0.000000801 0.000000224 8 7 0 -200.053994093 0.000000000 0.000000106 0.000000036 ----------------- 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 -200.0539940931 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 100.33% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539940931 E(1)= 0.0 E(2)= -0.3855141470 E(MP2)= -200.4395082400 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 100.78% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 99.85% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.89% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 101.04% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 97.96% NSERCH= 4 ENERGY= -200.4395082 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000070 -0.0000641 0.0000000 2 F 9.0 0.0000402 0.0000054 0.0000000 3 H 1.0 -0.0000263 0.0000828 0.0000000 4 H 1.0 -0.0000209 -0.0000240 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7772813 0.0000189 2 STRETCH 3 1 0.9319708 -0.0000126 3 BEND 3 1 2 8.1536590 0.0001514 4 STRETCH 4 2 0.9295474 0.0000127 5 BEND 4 2 1 114.4155952 -0.0000514 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000828 RMS GRADIENT = 0.0000346 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006310 PREDICTED ENERGY CHANGE WAS -0.0000003789 RATIO= 1.665 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.014719 RADIUS OF STEP TAKEN= 0.01472 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014866 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4217163194 -0.0096139174 0.0000000000 F 9.0 1.3546004769 0.0443238404 0.0000000000 H 1.0 -0.5010622958 0.1346660413 0.0000000000 H 1.0 1.7662557797 -0.7889790433 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4217163194 -0.0096139174 0.0000000000 F 9.0 1.3546004769 0.0443238404 0.0000000000 H 1.0 -0.5010622958 0.1346660413 0.0000000000 H 1.0 1.7662557797 -0.7889790433 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2474680 2.7768407 2 STRETCH 3 1 1.7610183 0.9318908 3 BEND 3 1 2 0.1360249 7.7936529 4 STRETCH 4 2 1.7563819 0.9294373 5 BEND 4 2 1 2.0102106 115.1765837 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7768407 H 1 0.9318908 2 7.7936529 H 2 0.9294373 1 115.1765837 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7768407 * 0.9318908 * 3.2818556 2 F 2.7768407 * 0.0000000 1.8578606 * 0.9294373 * 3 H 0.9318908 * 1.8578606 * 0.0000000 2.4482344 * 4 H 3.2818556 0.9294373 * 2.4482344 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 97.96% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310808 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053980150 -200.053980150 0.003445163 0.002505391 2 1 0 -200.054005072 -0.000024922 0.001057714 0.000603572 3 2 0 -200.054007479 -0.000002406 0.000368597 0.000092543 4 3 0 -200.054007601 -0.000000123 0.000143911 0.000033068 5 4 0 -200.054007619 -0.000000018 0.000010139 0.000003959 6 5 0 -200.054007619 0.000000000 0.000006090 0.000001731 7 6 0 -200.054007619 0.000000000 0.000000951 0.000000967 8 7 0 -200.054007619 0.000000000 0.000000120 0.000000085 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0540076194 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 7.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 97.92% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0540076194 E(1)= 0.0 E(2)= -0.3855017021 E(MP2)= -200.4395093215 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 98.25% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 8.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 97.60% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 98.56% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 98.68% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 99.77% NSERCH= 5 ENERGY= -200.4395093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000890 -0.0000363 0.0000000 2 F 9.0 0.0000227 -0.0001206 0.0000000 3 H 1.0 -0.0000844 0.0000684 0.0000000 4 H 1.0 -0.0000273 0.0000885 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7768407 -0.0000053 2 STRETCH 3 1 0.9318908 -0.0000728 3 BEND 3 1 2 7.7936529 0.0001420 4 STRETCH 4 2 0.9294373 -0.0000915 5 BEND 4 2 1 115.1765837 0.0000258 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0001206 RMS GRADIENT = 0.0000610 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010815 PREDICTED ENERGY CHANGE WAS -0.0000008249 RATIO= 1.311 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008051 RADIUS OF STEP TAKEN= 0.00805 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003135 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4218722437 -0.0093562256 0.0000000000 F 9.0 1.3544661721 0.0441916054 0.0000000000 H 1.0 -0.5004356705 0.1299739957 0.0000000000 H 1.0 1.7711002312 -0.7866519716 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4218722437 -0.0093562256 0.0000000000 F 9.0 1.3544661721 0.0441916054 0.0000000000 H 1.0 -0.5004356705 0.1299739957 0.0000000000 H 1.0 1.7711002312 -0.7866519716 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2474946 2.7768548 2 STRETCH 3 1 1.7610566 0.9319111 3 BEND 3 1 2 0.1307881 7.4936046 4 STRETCH 4 2 1.7564136 0.9294541 5 BEND 4 2 1 2.0163257 115.5269527 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7768548 H 1 0.9319111 2 7.4936046 H 2 0.9294541 1 115.5269527 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7768548 * 0.9319111 * 3.2862230 2 F 2.7768548 * 0.0000000 1.8568843 * 0.9294541 * 3 H 0.9319111 * 1.8568843 * 0.0000000 2.4495058 * 4 H 3.2862230 0.9294541 * 2.4495058 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 99.77% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310680 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 97.99% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053996245 -200.053996245 0.001575808 0.001151347 2 1 0 -200.054003879 -0.000007634 0.000504372 0.000276126 3 2 0 -200.054004619 -0.000000739 0.000168763 0.000042194 4 3 0 -200.054004655 -0.000000037 0.000065489 0.000016035 5 4 0 -200.054004660 -0.000000005 0.000007912 0.000006026 6 5 0 -200.054004661 0.000000000 0.000004428 0.000002514 7 6 0 -200.054004661 0.000000000 0.000001152 0.000000259 8 7 0 -200.054004661 0.000000000 0.000000153 0.000000056 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0540046606 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 8.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 99.67% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0540046606 E(1)= 0.0 E(2)= -0.3855050502 E(MP2)= -200.4395097108 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 9.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 100.00% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.26 TOTAL CPU TIME = 9.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.37% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.10% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.21% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 97.95% NSERCH= 6 ENERGY= -200.4395097 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000626 -0.0000123 0.0000000 2 F 9.0 0.0000063 -0.0000888 0.0000000 3 H 1.0 -0.0000531 0.0000312 0.0000000 4 H 1.0 -0.0000158 0.0000698 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7768548 -0.0000098 2 STRETCH 3 1 0.9319111 -0.0000479 3 BEND 3 1 2 7.4936046 0.0000684 4 STRETCH 4 2 0.9294541 -0.0000695 5 BEND 4 2 1 115.5269527 0.0000302 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000888 RMS GRADIENT = 0.0000418 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003893 PREDICTED ENERGY CHANGE WAS -0.0000002958 RATIO= 1.316 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002536 RADIUS OF STEP TAKEN= 0.00254 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000494 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4220270716 -0.0092703046 0.0000000000 F 9.0 1.3545672190 0.0442004211 0.0000000000 H 1.0 -0.5002230402 0.1278830211 0.0000000000 H 1.0 1.7719014193 -0.7863468675 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4220270716 -0.0092703046 0.0000000000 F 9.0 1.3545672190 0.0442004211 0.0000000000 H 1.0 -0.5002230402 0.1278830211 0.0000000000 H 1.0 1.7719014193 -0.7863468675 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2479752 2.7771091 2 STRETCH 3 1 1.7611331 0.9319516 3 BEND 3 1 2 0.1284491 7.3595893 4 STRETCH 4 2 1.7565068 0.9295034 5 BEND 4 2 1 2.0171714 115.5754106 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7771091 H 1 0.9319516 2 7.3595893 H 2 0.9295034 1 115.5754106 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7771091 * 0.9319516 * 3.2871001 2 F 2.7771091 * 0.0000000 1.8566771 * 0.9295034 * 3 H 0.9319516 * 1.8566771 * 0.0000000 2.4491562 * 4 H 3.2871001 0.9295034 * 2.4491562 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 97.95% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310639 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 99.51% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 1.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053997361 -200.053997361 0.000691413 0.000501357 2 1 0 -200.053998105 -0.000000744 0.000217365 0.000115706 3 2 0 -200.053998179 -0.000000074 0.000074823 0.000019609 4 3 0 -200.053998182 -0.000000004 0.000030727 0.000006990 5 4 0 -200.053998183 -0.000000001 0.000005557 0.000001977 6 5 0 -200.053998183 0.000000000 0.000001872 0.000000608 7 6 0 -200.053998183 0.000000000 0.000000347 0.000000076 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.1 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -200.0539981828 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 97.82% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539981828 E(1)= 0.0 E(2)= -0.3855116055 E(MP2)= -200.4395097882 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.34 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.07% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 10.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 100.37% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.21% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.30% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.13% NSERCH= 7 ENERGY= -200.4395098 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000148 -0.0000006 0.0000000 2 F 9.0 -0.0000008 -0.0000216 0.0000000 3 H 1.0 -0.0000109 0.0000044 0.0000000 4 H 1.0 -0.0000030 0.0000178 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7771091 -0.0000039 2 STRETCH 3 1 0.9319516 -0.0000102 3 BEND 3 1 2 7.3595893 0.0000105 4 STRETCH 4 2 0.9295034 -0.0000172 5 BEND 4 2 1 115.5754106 0.0000093 6 TORSION 4 2 1 3 180.0000000 0.0000000 NOTE: CARTESIAN GRADIENTS ARE ALWAYS TAKEN TO TEST CONVERGENCE, SO THE FOLLOWING GRADIENTS ARE CARTESIAN. MAXIMUM GRADIENT = 0.0000216 RMS GRADIENT = 0.0000098 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4220270716 -0.0092703046 0.0000000000 F 9.0 1.3545672190 0.0442004211 0.0000000000 H 1.0 -0.5002230402 0.1278830211 0.0000000000 H 1.0 1.7719014193 -0.7863468675 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4220270716 -0.0092703046 0.0000000000 F 9.0 1.3545672190 0.0442004211 0.0000000000 H 1.0 -0.5002230402 0.1278830211 0.0000000000 H 1.0 1.7719014193 -0.7863468675 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2479752 2.7771091 2 STRETCH 3 1 1.7611331 0.9319516 3 BEND 3 1 2 0.1284491 7.3595893 4 STRETCH 4 2 1.7565068 0.9295034 5 BEND 4 2 1 2.0171714 115.5754106 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7771091 H 1 0.9319516 2 7.3595893 H 2 0.9295034 1 115.5754106 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7771091 * 0.9319516 * 3.2871001 2 F 2.7771091 * 0.0000000 1.8566771 * 0.9295034 * 3 H 0.9319516 * 1.8566771 * 0.0000000 2.4491562 * 4 H 3.2871001 0.9295034 * 2.4491562 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 29.8987336272 ELECTRONIC ENERGY = -229.9527318099 TOTAL ENERGY = -200.4395097882 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -26.3596 -26.2877 -1.6485 -1.5765 -0.8169 A' A' A' A' A' 1 F 1 S -0.000051 0.994249 -0.011941 -0.223621 0.015033 2 F 1 S -0.000023 0.016825 0.029771 0.535881 -0.035234 3 F 1 X -0.000027 0.000949 0.005757 0.062064 0.106987 4 F 1 Y -0.000002 0.000138 0.000643 0.008888 0.017800 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S 0.000007 0.011333 0.016721 0.400356 -0.055319 7 F 1 X 0.000033 -0.000470 0.000953 0.025794 0.058335 8 F 1 Y -0.000014 -0.000072 -0.000150 0.003203 0.009634 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 S 0.000342 -0.000717 -0.000043 0.037509 -0.022179 11 F 1 X 0.000194 0.000326 -0.000084 0.007880 -0.000412 12 F 1 Y 0.000063 0.000057 0.000337 0.001382 0.000912 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 F 1 XX -0.000003 -0.005487 0.002455 0.034348 0.003287 15 F 1 YY -0.000008 -0.005329 0.002055 0.029557 -0.002628 16 F 1 ZZ -0.000006 -0.005325 0.002050 0.029385 -0.002725 17 F 1 XY -0.000004 -0.000028 0.000019 0.000758 0.001093 18 F 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 F 2 S 0.994236 0.000077 -0.223517 0.013646 -0.047849 21 F 2 S 0.016775 0.000110 0.537214 -0.034876 0.116367 22 F 2 X 0.000388 -0.000016 0.023827 -0.005441 -0.288165 23 F 2 Y -0.000889 -0.000003 -0.056378 0.004044 0.463407 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 S 0.011477 -0.000369 0.396267 -0.021815 0.175744 26 F 2 X -0.000296 0.000037 0.002935 -0.004408 -0.179204 27 F 2 Y 0.000513 -0.000028 -0.020526 0.001514 0.273614 28 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 F 2 S -0.000806 0.000169 0.029119 0.001290 0.050507 30 F 2 X 0.000205 -0.000087 0.004860 -0.002669 -0.008718 31 F 2 Y -0.000328 0.000012 -0.006186 0.000374 0.015827 32 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 F 2 XX -0.005400 0.000110 0.032773 -0.002134 0.009679 34 F 2 YY -0.005539 0.000132 0.032842 -0.003495 -0.012158 35 F 2 ZZ -0.005371 0.000106 0.029405 -0.003194 0.011130 36 F 2 XY 0.000097 -0.000017 -0.001871 0.000366 0.012461 37 F 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 3 S -0.000019 0.000415 0.012726 0.129021 0.064033 40 H 3 S -0.000324 -0.000627 0.005856 -0.017498 0.048549 41 H 3 X -0.000098 0.000143 -0.000847 -0.027337 -0.004611 42 H 3 Y 0.000014 0.000022 -0.000300 -0.004005 -0.000390 43 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 4 S 0.000449 -0.000040 0.130131 -0.008934 -0.259192 45 H 4 S -0.000468 0.000001 -0.006444 -0.000366 -0.121475 46 H 4 X 0.000051 0.000011 -0.012764 0.000953 0.013490 47 H 4 Y -0.000094 -0.000026 0.025301 -0.001475 -0.029790 48 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7493 -0.6956 -0.6883 -0.6254 -0.6253 A' A'' A' A' A'' 1 F 1 S 0.046311 0.000000 -0.017323 0.000190 0.000000 2 F 1 S -0.119666 0.000000 0.041773 -0.002635 0.000000 3 F 1 X 0.480720 0.000000 -0.258761 0.103629 0.000000 4 F 1 Y 0.062316 0.000000 -0.070517 -0.648979 0.000000 5 F 1 Z 0.000000 0.027732 0.000000 0.000000 -0.657762 6 F 1 S -0.151938 0.000000 0.067136 0.004342 0.000000 7 F 1 X 0.287789 0.000000 -0.155621 0.071813 0.000000 8 F 1 Y 0.036903 0.000000 -0.044254 -0.437616 0.000000 9 F 1 Z 0.000000 0.018288 0.000000 0.000000 -0.443006 10 F 1 S -0.048259 0.000000 0.023627 0.003118 0.000000 11 F 1 X 0.022321 0.000000 -0.014754 0.012081 0.000000 12 F 1 Y 0.002247 0.000000 -0.006742 -0.075201 0.000000 13 F 1 Z 0.000000 0.003426 0.000000 0.000000 -0.077873 14 F 1 XX 0.012114 0.000000 -0.007081 0.004903 0.000000 15 F 1 YY -0.014200 0.000000 0.003926 -0.006102 0.000000 16 F 1 ZZ -0.014699 0.000000 0.004440 -0.001225 0.000000 17 F 1 XY 0.003928 0.000000 -0.003409 -0.020552 0.000000 18 F 1 XZ 0.000000 0.001117 0.000000 0.000000 -0.021285 19 F 1 YZ 0.000000 0.000087 0.000000 0.000000 -0.002857 20 F 2 S 0.018984 0.000000 -0.001833 0.000116 0.000000 21 F 2 S -0.049697 0.000000 -0.001959 -0.000099 0.000000 22 F 2 X -0.178171 0.000000 -0.539183 0.032540 0.000000 23 F 2 Y -0.240976 0.000000 -0.257671 0.022126 0.000000 24 F 2 Z 0.000000 0.660978 0.000000 0.000000 0.034291 25 F 2 S -0.063993 0.000000 0.016729 -0.001229 0.000000 26 F 2 X -0.124177 0.000000 -0.369018 0.022706 0.000000 27 F 2 Y -0.152582 0.000000 -0.173132 0.015133 0.000000 28 F 2 Z 0.000000 0.443106 0.000000 0.000000 0.025015 29 F 2 S -0.005407 0.000000 0.016574 0.023705 0.000000 30 F 2 X -0.023425 0.000000 -0.061910 0.005235 0.000000 31 F 2 Y -0.020134 0.000000 -0.031040 -0.015015 0.000000 32 F 2 Z 0.000000 0.071146 0.000000 0.000000 -0.001898 33 F 2 XX -0.005325 0.000000 -0.011583 0.001198 0.000000 34 F 2 YY 0.005257 0.000000 0.008868 -0.000778 0.000000 35 F 2 ZZ -0.006804 0.000000 -0.003915 -0.000313 0.000000 36 F 2 XY 0.003351 0.000000 0.013783 -0.000174 0.000000 37 F 2 XZ 0.000000 0.006146 0.000000 0.000000 0.001120 38 F 2 YZ 0.000000 -0.019565 0.000000 0.000000 -0.000978 39 H 3 S 0.234223 0.000000 -0.105109 0.001393 0.000000 40 H 3 S 0.097275 0.000000 -0.057154 -0.008655 0.000000 41 H 3 X -0.027816 0.000000 0.019003 0.002810 0.000000 42 H 3 Y -0.005071 0.000000 0.000602 -0.019578 0.000000 43 H 3 Z 0.000000 0.002548 0.000000 0.000000 -0.019884 44 H 4 S 0.063333 0.000000 -0.005547 -0.002137 0.000000 45 H 4 S 0.028284 0.000000 -0.009993 -0.025400 0.000000 46 H 4 X -0.010253 0.000000 -0.016044 0.001617 0.000000 47 H 4 Y 0.003391 0.000000 -0.008169 -0.000006 0.000000 48 H 4 Z 0.000000 0.020224 0.000000 0.000000 0.001115 11 12 13 14 15 0.1508 0.2287 0.2674 0.2696 0.3206 A' A' A' A'' A' 1 F 1 S -0.035525 0.071502 0.018630 0.000000 -0.037106 2 F 1 S -0.002734 -0.001052 -0.006207 0.000000 -0.048793 3 F 1 X 0.090232 -0.089622 0.007753 0.000000 -0.036318 4 F 1 Y -0.002646 -0.040774 0.111752 0.000000 -0.093596 5 F 1 Z 0.000000 0.000000 0.000000 0.117415 0.000000 6 F 1 S 0.391475 -0.777793 -0.173132 0.000000 0.553833 7 F 1 X 0.062540 0.035936 0.094748 0.000000 -0.064183 8 F 1 Y -0.007208 -0.048585 0.218557 0.000000 -0.195219 9 F 1 Z 0.000000 0.000000 0.000000 0.225727 0.000000 10 F 1 S -0.650235 1.432400 0.457900 0.000000 -0.032605 11 F 1 X -0.249325 0.267386 -0.034567 0.000000 0.558671 12 F 1 Y -0.020933 0.169618 -0.426454 0.000000 0.543458 13 F 1 Z 0.000000 0.000000 0.000000 -0.493339 0.000000 14 F 1 XX -0.047061 0.097727 0.031750 0.000000 -0.062086 15 F 1 YY -0.035308 0.070137 0.016481 0.000000 -0.057493 16 F 1 ZZ -0.035017 0.069639 0.016121 0.000000 -0.057833 17 F 1 XY -0.000563 0.006240 -0.000333 0.000000 -0.001392 18 F 1 XZ 0.000000 0.000000 0.000000 -0.003022 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000197 0.000000 20 F 2 S -0.095728 0.002339 -0.034385 0.000000 -0.003474 21 F 2 S -0.027297 -0.003255 -0.006246 0.000000 -0.037794 22 F 2 X 0.051085 0.160465 0.085557 0.000000 0.028182 23 F 2 Y -0.165282 -0.112428 0.120710 0.000000 0.149262 24 F 2 Z 0.000000 0.000000 0.000000 0.183140 0.000000 25 F 2 S 1.180642 -0.017613 0.388075 0.000000 0.068929 26 F 2 X 0.127463 0.283831 0.180796 0.000000 0.099456 27 F 2 Y -0.251965 -0.237795 0.287072 0.000000 0.321566 28 F 2 Z 0.000000 0.000000 0.000000 0.391875 0.000000 29 F 2 S -0.857972 0.265101 0.146590 0.000000 -1.745582 30 F 2 X -0.098814 -0.722741 -0.411292 0.000000 -1.137942 31 F 2 Y 0.165548 0.397154 -1.059026 0.000000 0.605898 32 F 2 Z 0.000000 0.000000 0.000000 -0.983322 0.000000 33 F 2 XX -0.112284 0.011263 -0.038181 0.000000 -0.026592 34 F 2 YY -0.097616 0.010778 -0.054548 0.000000 -0.028833 35 F 2 ZZ -0.107318 -0.004901 -0.038105 0.000000 -0.023278 36 F 2 XY -0.004209 -0.011010 0.010398 0.000000 -0.002050 37 F 2 XZ 0.000000 0.000000 0.000000 0.004759 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 -0.003468 0.000000 39 H 3 S -0.039081 0.057229 -0.006837 0.000000 -0.005782 40 H 3 S 0.332169 -0.913962 -0.444861 0.000000 -0.824147 41 H 3 X -0.018155 0.034775 0.014349 0.000000 -0.000460 42 H 3 Y -0.003892 0.008732 -0.003054 0.000000 0.006327 43 H 3 Z 0.000000 0.000000 0.000000 -0.006444 0.000000 44 H 4 S -0.104951 -0.050196 -0.013979 0.000000 0.099729 45 H 4 S -0.505180 -0.211837 -0.581086 0.000000 2.171192 46 H 4 X -0.002772 0.001786 -0.010892 0.000000 -0.011554 47 H 4 Y 0.002831 -0.006178 0.005292 0.000000 0.006257 48 H 4 Z 0.000000 0.000000 0.000000 -0.007313 0.000000 16 17 18 19 20 0.3252 0.3603 0.3863 0.4438 0.4914 A' A'' A' A' A' 1 F 1 S 0.054055 0.000000 0.005475 -0.005294 -0.067346 2 F 1 S 0.059588 0.000000 0.024782 -0.132958 -0.031053 3 F 1 X 0.101556 0.000000 0.038993 -0.239674 0.203406 4 F 1 Y -0.067004 0.000000 -0.122491 -0.056228 0.012262 5 F 1 Z 0.000000 0.172649 0.000000 0.000000 0.000000 6 F 1 S -0.766397 0.000000 -0.121137 0.304045 1.075388 7 F 1 X 0.214213 0.000000 0.067852 -0.376877 0.561977 8 F 1 Y -0.141242 0.000000 -0.337540 -0.130935 0.007604 9 F 1 Z 0.000000 0.424035 0.000000 0.000000 0.000000 10 F 1 S -0.346814 0.000000 0.867979 -2.881282 -0.327718 11 F 1 X -1.435389 0.000000 0.493952 -1.473522 -0.784257 12 F 1 Y 0.199724 0.000000 1.075146 0.037413 0.184833 13 F 1 Z 0.000000 -1.149189 0.000000 0.000000 0.000000 14 F 1 XX 0.091326 0.000000 0.014423 -0.053526 -0.037383 15 F 1 YY 0.079510 0.000000 0.015563 -0.071973 -0.079523 16 F 1 ZZ 0.079030 0.000000 0.017962 -0.071312 -0.078637 17 F 1 XY 0.001493 0.000000 -0.012396 -0.002301 -0.000870 18 F 1 XZ 0.000000 0.009140 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000745 0.000000 0.000000 0.000000 20 F 2 S -0.011083 0.000000 -0.023895 0.022169 0.054056 21 F 2 S -0.025945 0.000000 0.039500 -0.058789 0.144044 22 F 2 X -0.067501 0.000000 0.001391 0.169959 0.002815 23 F 2 Y 0.080477 0.000000 -0.026971 -0.019511 -0.012726 24 F 2 Z 0.000000 -0.103188 0.000000 0.000000 0.000000 25 F 2 S 0.184903 0.000000 0.223278 -0.143341 -1.085564 26 F 2 X -0.122000 0.000000 -0.021678 0.276242 0.252907 27 F 2 Y 0.188902 0.000000 0.000078 -0.034704 -0.101463 28 F 2 Z 0.000000 -0.257999 0.000000 0.000000 0.000000 29 F 2 S -1.203521 0.000000 1.713643 1.044267 2.525456 30 F 2 X -0.000366 0.000000 0.796199 -0.042180 -1.211961 31 F 2 Y 0.288810 0.000000 -1.627962 -0.747352 -0.326233 32 F 2 Z 0.000000 0.766433 0.000000 0.000000 0.000000 33 F 2 XX -0.022888 0.000000 -0.005036 0.012444 0.078114 34 F 2 YY -0.029229 0.000000 -0.020618 -0.006741 0.134143 35 F 2 ZZ -0.023922 0.000000 -0.000111 -0.003507 0.124492 36 F 2 XY -0.000635 0.000000 0.006767 -0.007874 -0.001626 37 F 2 XZ 0.000000 0.007346 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.001706 0.000000 0.000000 0.000000 39 H 3 S 0.012438 0.000000 -0.031160 0.187571 -0.138627 40 H 3 S 1.480644 0.000000 -0.834142 3.177928 -1.756528 41 H 3 X 0.000608 0.000000 0.001380 0.001252 0.012575 42 H 3 Y 0.003245 0.000000 -0.001376 -0.000885 0.001361 43 H 3 Z 0.000000 -0.004624 0.000000 0.000000 0.000000 44 H 4 S 0.068584 0.000000 -0.083405 -0.030302 -0.019702 45 H 4 S 1.198711 0.000000 -2.428239 -1.171170 -0.918442 46 H 4 X 0.000119 0.000000 0.000308 0.005032 -0.012261 47 H 4 Y 0.008028 0.000000 0.003800 -0.003224 -0.028372 48 H 4 Z 0.000000 0.009069 0.000000 0.000000 0.000000 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.7592117987 TWO ELECTRON ENERGY = 109.4209683833 NUCLEAR REPULSION ENERGY = 29.8987336272 ------------------ TOTAL ENERGY = -200.4395097882 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.4209683833 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.1292909563 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.8987336272 ------------------ TOTAL POTENTIAL ENERGY = -399.8095889458 TOTAL KINETIC ENERGY = 199.3700791576 VIRIAL RATIO (V/T) = 2.0053640478 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1462534334 BARE H ENERGY= -339.7592117987 ELECTRONIC ENERGY = -229.9527326161 KINETIC ENERGY= 199.3700791576 N-N REPULSION= 29.8987336272 TOTAL ENERGY= -200.0539989889 SIGMA PART(1+2)= -207.9658873841 (K,V1,2)= 186.8638293842 -485.2910784843 90.4613617160 PI PART(1+2)= -21.9868452319 (K,V1,2)= 12.5062497734 -53.8382124720 19.3451174667 SIGMA SKELETON, ERROR= -178.0671537570 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000008 2.000064 0.005369 1.868281 0.063741 2 2.000042 0.000004 1.853693 0.008149 1.527279 3 -0.000010 -0.000068 0.003806 0.122904 0.038306 4 -0.000041 0.000000 0.137132 0.000666 0.370673 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.220894 0.004227 0.341468 1.982179 1.984976 2 0.450161 1.985313 1.606286 0.008017 0.004896 3 0.305273 0.000147 0.043404 0.010169 0.010100 4 0.023673 0.010313 0.008842 -0.000364 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97788 2 F 1 S 0.99556 0.83971 3 F 1 X 0.94675 0.87077 4 F 1 Y 1.17181 1.12824 5 F 1 Z 1.17814 1.13516 6 F 1 S 0.78490 0.46951 7 F 1 X 0.57874 0.59257 8 F 1 Y 0.73231 0.70495 9 F 1 Z 0.73540 0.70761 10 F 1 S 0.05223 0.10944 11 F 1 X 0.02583 0.10777 12 F 1 Y 0.07198 0.12690 13 F 1 Z 0.07436 0.12705 14 F 1 XX 0.04616 0.16061 15 F 1 YY 0.03965 0.15275 16 F 1 ZZ 0.03955 0.15275 17 F 1 XY 0.00158 0.00116 18 F 1 XZ 0.00127 0.00053 19 F 1 YZ 0.00002 0.00001 20 F 2 S 1.99492 1.97785 21 F 2 S 0.99656 0.83922 22 F 2 X 1.12345 1.07605 23 F 2 Y 0.98538 0.91629 24 F 2 Z 1.18791 1.14496 25 F 2 S 0.77932 0.47069 26 F 2 X 0.71010 0.67986 27 F 2 Y 0.60251 0.60895 28 F 2 Z 0.73377 0.70478 29 F 2 S 0.04176 0.10730 30 F 2 X 0.05683 0.11936 31 F 2 Y 0.03470 0.11083 32 F 2 Z 0.06733 0.12055 33 F 2 XX 0.04318 0.15435 34 F 2 YY 0.04310 0.15719 35 F 2 ZZ 0.03883 0.15152 36 F 2 XY 0.00298 0.00493 37 F 2 XZ 0.00013 0.00003 38 F 2 YZ 0.00107 0.00045 39 H 3 S 0.42170 0.36904 40 H 3 S 0.05659 0.13774 41 H 3 X 0.03484 0.08156 42 H 3 Y 0.01066 0.03063 43 H 3 Z 0.01025 0.02938 44 H 4 S 0.42656 0.37480 45 H 4 S 0.06973 0.13110 46 H 4 X 0.01508 0.03917 47 H 4 Y 0.02921 0.06656 48 H 4 Z 0.01034 0.02949 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2336506 2 -0.0051761 9.1927466 3 0.2424282 0.0046273 0.2883381 4 0.0003038 0.2516423 -0.0013626 0.3003389 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471207 -0.471207 9.365361 -0.365361 2 F 9.443840 -0.443840 9.345176 -0.345176 3 H 0.534031 0.465969 0.648348 0.351652 4 H 0.550922 0.449078 0.641115 0.358885 ------------------------------- 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 3 0.932 0.762 2 4 0.930 0.797 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.764 0.764 0.000 2 F 0.819 0.819 0.000 3 H 0.782 0.782 0.000 4 H 0.797 0.797 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.384174 -1.597459 0.000000 3.742260 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 11.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.31% ----------------------------------------------- MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION ----------------------------------------------- MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE 2.0000 2.0000 1.9901 1.9899 1.9769 1.9769 1.9760 1.9759 1.9708 1.9693 0.0259 0.0231 0.0182 0.0178 0.0166 0.0155 0.0086 0.0083 0.0041 0.0041 0.0038 0.0038 0.0038 0.0038 0.0035 0.0035 0.0035 0.0035 0.0006 0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000-0.0001-0.0001-0.0002-0.0002 THERE ARE 19.8259 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS. THERE ARE 0.1741 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS. THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED. ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -338.8566822966 TWO ELECTRON ENERGY = 108.5184388812 NUCLEAR REPULSION ENERGY = 29.8987336272 ------------------ TOTAL ENERGY = -200.4395097882 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.5184388812 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.1942525591 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.8987336272 ------------------ TOTAL POTENTIAL ENERGY = -399.7770800507 TOTAL KINETIC ENERGY = 199.3375702625 VIRIAL RATIO (V/T) = 2.0055280072 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7607418279 BARE H ENERGY= -338.8566822966 ELECTRONIC ENERGY = -229.3087120622 KINETIC ENERGY= 199.3375702625 N-N REPULSION= 29.8987336272 TOTAL ENERGY= -199.4099784351 SIGMA PART(1+2)= -207.5527671274 (K,V1,2)= 186.9712041587 -484.8500660443 90.3260947581 PI PART(1+2)= -21.7559449348 (K,V1,2)= 12.3663661038 -53.3441865147 19.2218754762 SIGMA SKELETON, ERROR= -177.6540335003 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.000008 2.000064 0.005369 1.868281 0.063741 2 2.000042 0.000004 1.853693 0.008149 1.527279 3 -0.000010 -0.000068 0.003806 0.122904 0.038306 4 -0.000041 0.000000 0.137132 0.000666 0.370673 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.220894 0.004227 0.341468 1.982179 1.984976 2 0.450161 1.985313 1.606286 0.008017 0.004896 3 0.305273 0.000147 0.043404 0.010169 0.010100 4 0.023673 0.010313 0.008842 -0.000364 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97786 2 F 1 S 0.99310 0.84138 3 F 1 X 0.94990 0.87121 4 F 1 Y 1.14948 1.10391 5 F 1 Z 1.15546 1.11051 6 F 1 S 0.79592 0.46831 7 F 1 X 0.54660 0.57625 8 F 1 Y 0.71921 0.69973 9 F 1 Z 0.72292 0.70291 10 F 1 S 0.06171 0.11400 11 F 1 X 0.02805 0.11365 12 F 1 Y 0.09857 0.14851 13 F 1 Z 0.10170 0.14887 14 F 1 XX 0.04310 0.16131 15 F 1 YY 0.03655 0.15357 16 F 1 ZZ 0.03642 0.15359 17 F 1 XY 0.00526 0.00476 18 F 1 XZ 0.00497 0.00407 19 F 1 YZ 0.00349 0.00347 20 F 2 S 1.99489 1.97783 21 F 2 S 0.99380 0.84087 22 F 2 X 1.10601 1.05640 23 F 2 Y 0.98388 0.91229 24 F 2 Z 1.16485 1.12018 25 F 2 S 0.79183 0.46986 26 F 2 X 0.69285 0.67240 27 F 2 Y 0.57484 0.59389 28 F 2 Z 0.72347 0.70159 29 F 2 S 0.05187 0.11136 30 F 2 X 0.07913 0.13534 31 F 2 Y 0.04343 0.12004 32 F 2 Z 0.09340 0.14127 33 F 2 XX 0.04005 0.15507 34 F 2 YY 0.04005 0.15785 35 F 2 ZZ 0.03557 0.15245 36 F 2 XY 0.00644 0.00888 37 F 2 XZ 0.00369 0.00355 38 F 2 YZ 0.00472 0.00396 39 H 3 S 0.43134 0.37338 40 H 3 S 0.07086 0.14247 41 H 3 X 0.03247 0.07933 42 H 3 Y 0.01214 0.03215 43 H 3 Z 0.01183 0.03094 44 H 4 S 0.43437 0.37780 45 H 4 S 0.07978 0.13509 46 H 4 X 0.01574 0.03993 47 H 4 Y 0.02749 0.06486 48 H 4 Z 0.01189 0.03108 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2383498 2 -0.0084977 9.2016143 3 0.2169686 0.0044656 0.3388979 4 0.0005045 0.2271812 -0.0016949 0.3432833 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.447325 -0.447325 9.357883 -0.357883 2 F 9.424763 -0.424763 9.335088 -0.335088 3 H 0.558637 0.441363 0.658263 0.341737 4 H 0.569274 0.430726 0.648766 0.351234 ------------------------------- 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 3 0.932 0.742 2 4 0.930 0.775 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 1.046 0.741 0.305 2 F 1.104 0.799 0.304 3 H 0.807 0.767 0.040 4 H 0.815 0.775 0.040 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.277220 -1.535283 0.000000 3.619014 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.39% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -200.4395097882 1.475048984E-05-5.622951886E-07 0.000000000E+00-8.287028232E-07-2.163768761E-05 0.000000000E+00-1.092390045E-05 4.418354315E-06 0.000000000E+00-2.997886563E-06 1.778162849E-05 0.000000000E+00 3.277220050E+00-1.535282807E+00-2.660626596E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.39% 591931 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 1 18:20:32 2005 DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- 月 8月 1 18:20:35 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 2865 8月 1 18:20 /work/user/scr/d2_gms.F05 -rw-r--r-- 1 user chem 3780252 8月 1 18:20 /work/user/scr/d2_gms.F08 -rw-r--r-- 1 user chem 716032 8月 1 18:20 /work/user/scr/d2_gms.F09 -rw-r--r-- 1 user chem 703824 8月 1 18:20 /work/user/scr/d2_gms.F10 -rw-r--r-- 1 user chem 231264 8月 1 18:20 /work/user/scr/d2_gms.F15 -rw-r--r-- 1 user chem 2416724 8月 1 18:20 /work/user/scr/d2_gms.F16 10.712u 0.830s 0:14.59 79.0% 0+0k 0+0io 5614pf+0w