----- GAMESS execution script ----- This job is running on host at 月 8月 1 18:22:08 JST 2005 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-ブロック 使用 使用可 使用% マウント位置 /dev/hda8 71695228 60 68053236 1% /work1 Initiating 1 compute processes to run job d2_gms_0 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 18:22:08 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> $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 ..... 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=GUESS DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.0168 2 0.3292 3 0.1433 4 0.3313 5 0.1434 6 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 20 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 5 STPT = F STSTEP = 1.000E-02 PROJCT= T 1NSERCH= 0 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ 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 = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 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 = 0.16 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 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000000 0.000000 20 F 2 S 0.994235 0.000083 -0.223294 0.014992 -0.048270 21 F 2 S 0.016785 0.000131 0.536395 -0.038395 0.117617 22 F 2 X 0.000336 -0.000021 0.020465 -0.005820 -0.262294 23 F 2 Y -0.000926 -0.000004 -0.059142 0.004695 0.479622 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 S 0.011487 -0.000428 0.394684 -0.023552 0.177985 26 F 2 X -0.000256 0.000049 0.001000 -0.004741 -0.163458 27 F 2 Y 0.000507 -0.000031 -0.020658 0.001614 0.281775 28 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 F 2 S -0.000796 0.000190 0.029320 0.001467 0.049836 30 F 2 X 0.000184 -0.000096 0.004733 -0.002641 -0.007625 31 F 2 Y -0.000338 0.000011 -0.006763 0.000225 0.016600 32 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 F 2 XX -0.005389 0.000120 0.032644 -0.002378 0.011331 34 F 2 YY -0.005529 0.000153 0.032670 -0.003801 -0.013230 35 F 2 ZZ -0.005376 0.000124 0.029322 -0.003536 0.011279 36 F 2 XY 0.000076 -0.000017 -0.001490 0.000356 0.010961 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 -0.000030 0.000392 0.014159 0.131181 0.063796 40 H 3 S -0.000317 -0.000636 0.005735 -0.019187 0.047731 41 H 3 X -0.000091 0.000171 -0.001099 -0.027805 -0.004493 42 H 3 Y 0.000012 0.000026 -0.000342 -0.004102 -0.000308 43 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 4 S 0.000421 -0.000043 0.132659 -0.010068 -0.260662 45 H 4 S -0.000485 -0.000002 -0.007238 -0.000758 -0.119546 46 H 4 X 0.000059 0.000008 -0.011407 0.000975 0.011714 47 H 4 Y -0.000126 -0.000029 0.026585 -0.001749 -0.030845 48 H 4 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 -0.7539 -0.6977 -0.6890 -0.6259 -0.6258 A' A'' A' A' A'' 1 F 1 S 0.046479 0.000000 0.018140 -0.000224 0.000000 2 F 1 S -0.120173 0.000000 -0.044234 0.003058 0.000000 3 F 1 X 0.473265 0.000000 0.273961 -0.104412 0.000000 4 F 1 Y 0.060393 0.000000 0.073846 0.648582 0.000000 5 F 1 Z 0.000000 0.029724 0.000000 0.000000 0.657512 6 F 1 S -0.152558 0.000000 -0.069695 -0.005023 0.000000 7 F 1 X 0.281935 0.000000 0.164606 -0.072657 0.000000 8 F 1 Y 0.035538 0.000000 0.046195 0.437485 0.000000 9 F 1 Z 0.000000 0.019593 0.000000 0.000000 0.443001 10 F 1 S -0.047332 0.000000 -0.024459 -0.003727 0.000000 11 F 1 X 0.022181 0.000000 0.015811 -0.012307 0.000000 12 F 1 Y 0.001956 0.000000 0.007332 0.075034 0.000000 13 F 1 Z 0.000000 0.003779 0.000000 0.000000 0.077772 14 F 1 XX 0.011589 0.000000 0.007154 -0.004844 0.000000 15 F 1 YY -0.014209 0.000000 -0.004396 0.006220 0.000000 16 F 1 ZZ -0.014681 0.000000 -0.004932 0.001420 0.000000 17 F 1 XY 0.003731 0.000000 0.003569 0.020652 0.000000 18 F 1 XZ 0.000000 0.001243 0.000000 0.000000 0.021392 19 F 1 YZ 0.000000 0.000093 0.000000 0.000000 0.002814 20 F 2 S 0.019475 0.000000 0.002151 -0.000054 0.000000 21 F 2 S -0.051860 0.000000 0.001821 -0.000063 0.000000 22 F 2 X -0.205986 0.000000 0.547361 -0.034428 0.000000 23 F 2 Y 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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 = 0.23 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 64.06% ---------------- ---------------------------------------------------- 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 80.21% ------------------------------------------------- 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 80.21% --------------------- 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 107.29% 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 108.33% 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 = 0.08 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 = 0.057796 RADIUS OF STEP TAKEN= 0.05780 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007744 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 -1.4139983909 -0.0103427001 0.0000000000 F 9.0 1.3485706895 0.0463042214 0.0000000000 H 1.0 -0.4882657725 0.1339374751 0.0000000000 H 1.0 1.7216362897 -0.8118442199 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4139983909 -0.0103427001 0.0000000000 F 9.0 1.3485706895 0.0463042214 0.0000000000 H 1.0 -0.4882657725 0.1339374751 0.0000000000 H 1.0 1.7216362897 -0.8118442199 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2215960 2.7631498 2 STRETCH 3 1 1.7705005 0.9369086 3 BEND 3 1 2 0.1341090 7.6838780 4 STRETCH 4 2 1.7682794 0.9357332 5 BEND 4 2 1 1.9603798 112.3214893 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7631498 H 1 0.9369086 2 7.6838780 H 2 0.9357332 1 112.3214893 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7631498 * 0.9369086 * 3.2364501 2 F 2.7631498 * 0.0000000 1.8389257 * 0.9357332 * 3 H 0.9369086 * 1.8389257 * 0.0000000 2.4037825 * 4 H 3.2364501 0.9357332 * 2.4037825 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.25% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312688 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 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 -200.053123455 -200.053123455 0.005271323 0.003528605 2 1 0 -200.053233872 -0.000110417 0.001205303 0.000832403 3 2 0 -200.053239947 -0.000006075 0.000358153 0.000345858 4 3 0 -200.053240921 -0.000000974 0.000112129 0.000053997 5 4 0 -200.053240981 -0.000000060 0.000042334 0.000016009 6 5 0 -200.053240986 -0.000000005 0.000008499 0.000002978 7 6 0 -200.053240986 0.000000000 0.000003502 0.000000907 8 7 0 -200.053240986 0.000000000 0.000000600 0.000000383 9 8 0 -200.053240986 0.000000000 0.000000219 0.000000138 ----------------- 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 -200.0532409862 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.19 TOTAL CPU TIME = 1.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.9 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)= -200.0532409862 E(1)= 0.0 E(2)= -0.3861900282 E(MP2)= -200.4394310144 ..... 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 99.55% ..... 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 = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 97.27% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 2.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 100.39% ..... 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 100.78% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.12% NSERCH= 1 ENERGY= -200.4394310 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0048861 -0.0006893 0.0000000 2 F 9.0 -0.0025761 0.0064158 0.0000000 3 H 1.0 0.0050830 0.0004920 0.0000000 4 H 1.0 0.0023793 -0.0062185 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 2.7631498 -0.0001928 2 STRETCH 3 1 0.9369086 0.0050981 3 BEND 3 1 2 7.6838780 -0.0005252 4 STRETCH 4 2 0.9357332 0.0066515 5 BEND 4 2 1 112.3214893 -0.0005256 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 = 0.0064158 RMS GRADIENT = 0.0034467 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000609595 PREDICTED ENERGY CHANGE WAS -0.0001904921 RATIO= 0.320 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.016983 RADIUS OF STEP TAKEN= 0.01698 CURRENT TRUST RADIUS= 0.05780 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001414 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 -1.4163755776 -0.0103535334 0.0000000000 F 9.0 1.3511983648 0.0459286644 0.0000000000 H 1.0 -0.4953197619 0.1354590843 0.0000000000 H 1.0 1.7239683477 -0.8060820285 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4163755776 -0.0103535334 0.0000000000 F 9.0 1.3511983648 0.0459286644 0.0000000000 H 1.0 -0.4953197619 0.1354590843 0.0000000000 H 1.0 1.7239683477 -0.8060820285 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2310378 2.7681462 2 STRETCH 3 1 1.7622190 0.9325262 3 BEND 3 1 2 0.1366738 7.8308324 4 STRETCH 4 2 1.7574245 0.9299891 5 BEND 4 2 1 1.9628884 112.4652184 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7681462 H 1 0.9325262 2 7.8308324 H 2 0.9299891 1 112.4652184 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7681462 * 0.9325262 * 3.2395901 2 F 2.7681462 * 0.0000000 1.8486873 * 0.9299891 * 3 H 0.9325262 * 1.8486873 * 0.0000000 2.4107549 * 4 H 3.2395901 0.9299891 * 2.4107549 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 3.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 93.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312305 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 98.13% -------------------------- 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 -200.053868567 -200.053868567 0.002400768 0.001658583 2 1 0 -200.053889595 -0.000021029 0.000494611 0.000337037 3 2 0 -200.053890566 -0.000000970 0.000188793 0.000127780 4 3 0 -200.053890720 -0.000000154 0.000041680 0.000020739 5 4 0 -200.053890727 -0.000000008 0.000017452 0.000007115 6 5 0 -200.053890728 -0.000000001 0.000003184 0.000001155 7 6 0 -200.053890728 0.000000000 0.000001330 0.000000299 8 7 0 -200.053890728 0.000000000 0.000000128 0.000000065 ----------------- 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 -200.0538907281 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 93.75% ---------------- ---------------------------------------------------- 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)= -200.0538907281 E(1)= 0.0 E(2)= -0.3856056471 E(MP2)= -200.4394963752 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 95.05% ..... 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 101.82% ..... 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 95.67% ..... 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 95.91% ...... 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 98.44% NSERCH= 2 ENERGY= -200.4394964 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0003654 0.0000071 0.0000000 2 F 9.0 0.0000223 0.0006305 0.0000000 3 H 1.0 0.0004824 -0.0001982 0.0000000 4 H 1.0 -0.0001392 -0.0004394 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 2.7681462 -0.0001131 2 STRETCH 3 1 0.9325262 0.0004455 3 BEND 3 1 2 7.8308324 -0.0004778 4 STRETCH 4 2 0.9299891 0.0003468 5 BEND 4 2 1 112.4652184 -0.0005337 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 = 0.0006305 RMS GRADIENT = 0.0002910 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000653607 PREDICTED ENERGY CHANGE WAS -0.0000594536 RATIO= 1.099 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.010730 RADIUS OF STEP TAKEN= 0.01073 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001565 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 -1.4187910181 -0.0104096249 0.0000000000 F 9.0 1.3534999044 0.0457139993 0.0000000000 H 1.0 -0.4989000343 0.1388235375 0.0000000000 H 1.0 1.7296957538 -0.8043424793 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4187910181 -0.0104096249 0.0000000000 F 9.0 1.3534999044 0.0457139993 0.0000000000 H 1.0 -0.4989000343 0.1388235375 0.0000000000 H 1.0 1.7296957538 -0.8043424793 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2399436 2.7728590 2 STRETCH 3 1 1.7610684 0.9319174 3 BEND 3 1 2 0.1405863 8.0550025 4 STRETCH 4 2 1.7566518 0.9295802 5 BEND 4 2 1 1.9671992 112.7122092 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7728590 H 1 0.9319174 2 8.0550025 H 2 0.9295802 1 112.7122092 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7728590 * 0.9319174 * 3.2470446 2 F 2.7728590 * 0.0000000 1.8547385 * 0.9295802 * 3 H 0.9319174 * 1.8547385 * 0.0000000 2.4199590 * 4 H 3.2470446 0.9295802 * 2.4199590 * 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 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311867 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 4.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 95.00% -------------------------- 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 -200.053959585 -200.053959585 0.001177298 0.000796027 2 1 0 -200.053963854 -0.000004269 0.000360410 0.000199608 3 2 0 -200.053964253 -0.000000399 0.000130650 0.000038614 4 3 0 -200.053964277 -0.000000024 0.000053029 0.000021306 5 4 0 -200.053964281 -0.000000004 0.000007410 0.000002561 6 5 0 -200.053964281 0.000000000 0.000002813 0.000000810 7 6 0 -200.053964281 0.000000000 0.000000589 0.000000218 8 7 0 -200.053964281 0.000000000 0.000000130 0.000000146 ----------------- 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 -200.0539642815 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 98.33% ---------------- ---------------------------------------------------- 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)= -200.0539642815 E(1)= 0.0 E(2)= -0.3855365804 E(MP2)= -200.4395008618 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 5.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.1 SECONDS, CPU UTILIZATION IS 99.22% ..... 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 97.98% ..... 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 99.45% ..... 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 99.63% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.40 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.04% NSERCH= 3 ENERGY= -200.4395009 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001893 0.0000607 0.0000000 2 F 9.0 0.0002274 0.0001812 0.0000000 3 H 1.0 -0.0001610 -0.0002023 0.0000000 4 H 1.0 -0.0002557 -0.0000395 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 2.7728590 -0.0000254 2 STRETCH 3 1 0.9319174 -0.0001913 3 BEND 3 1 2 8.0550025 -0.0003063 4 STRETCH 4 2 0.9295802 -0.0000674 5 BEND 4 2 1 112.7122092 -0.0004389 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 = 0.0002557 RMS GRADIENT = 0.0001466 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000044866 PREDICTED ENERGY CHANGE WAS -0.0000029789 RATIO= 1.506 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.014545 RADIUS OF STEP TAKEN= 0.01454 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006505 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 -1.4214526701 -0.0104904379 0.0000000000 F 9.0 1.3558494356 0.0453091110 0.0000000000 H 1.0 -0.5025105483 0.1447730054 0.0000000000 H 1.0 1.7391900221 -0.8011360431 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214526701 -0.0104904379 0.0000000000 F 9.0 1.3558494356 0.0453091110 0.0000000000 H 1.0 -0.5025105483 0.1447730054 0.0000000000 H 1.0 1.7391900221 -0.8011360431 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2493991 2.7778626 2 STRETCH 3 1 1.7611611 0.9319664 3 BEND 3 1 2 0.1472895 8.4390692 4 STRETCH 4 2 1.7559403 0.9292036 5 BEND 4 2 1 1.9759566 113.2139714 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7778626 H 1 0.9319664 2 8.4390692 H 2 0.9292036 1 113.2139714 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7778626 * 0.9319664 * 3.2580336 2 F 2.7778626 * 0.0000000 1.8610199 * 0.9292036 * 3 H 0.9319664 * 1.8610199 * 0.0000000 2.4330979 * 4 H 3.2580336 0.9292036 * 2.4330979 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.22% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311338 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 6.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 98.36% -------------------------- 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 -200.053987458 -200.053987458 0.002317624 0.001653593 2 1 0 -200.054001308 -0.000013850 0.000715857 0.000405823 3 2 0 -200.054002694 -0.000001386 0.000251518 0.000068099 4 3 0 -200.054002768 -0.000000074 0.000113004 0.000023940 5 4 0 -200.054002778 -0.000000010 0.000011739 0.000009046 6 5 0 -200.054002779 -0.000000001 0.000006085 0.000002264 7 6 0 -200.054002779 0.000000000 0.000001351 0.000000322 8 7 0 -200.054002779 0.000000000 0.000000178 0.000000088 ----------------- 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 -200.0540027787 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 100.99% ---------------- ---------------------------------------------------- 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)= -200.0540027787 E(1)= 0.0 E(2)= -0.3855017515 E(MP2)= -200.4395045302 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 96.58% ..... 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 = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.45% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 96.88% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.0 SECONDS, CPU UTILIZATION IS 97.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 98.37% NSERCH= 4 ENERGY= -200.4395045 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000212 -0.0000397 0.0000000 2 F 9.0 0.0003603 -0.0002852 0.0000000 3 H 1.0 -0.0000769 -0.0000064 0.0000000 4 H 1.0 -0.0003047 0.0003313 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 2.7778626 0.0000566 2 STRETCH 3 1 0.9319664 -0.0000769 3 BEND 3 1 2 8.4390692 0.0000114 4 STRETCH 4 2 0.9292036 -0.0004275 5 BEND 4 2 1 113.2139714 -0.0002474 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 = 0.0003603 RMS GRADIENT = 0.0001875 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000036683 PREDICTED ENERGY CHANGE WAS -0.0000030535 RATIO= 1.201 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005402 RADIUS OF STEP TAKEN= 0.00540 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002038 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 -1.4214196692 -0.0104798310 0.0000000000 F 9.0 1.3556285788 0.0451301518 0.0000000000 H 1.0 -0.5029843516 0.1466205568 0.0000000000 H 1.0 1.7432050767 -0.7998100041 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214196692 -0.0104798310 0.0000000000 F 9.0 1.3556285788 0.0451301518 0.0000000000 H 1.0 -0.5029843516 0.1466205568 0.0000000000 H 1.0 1.7432050767 -0.7998100041 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2489123 2.7776050 2 STRETCH 3 1 1.7607987 0.9317746 3 BEND 3 1 2 0.1493905 8.5594425 4 STRETCH 4 2 1.7566723 0.9295910 5 BEND 4 2 1 1.9808418 113.4938747 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7776050 H 1 0.9317746 2 8.5594425 H 2 0.9295910 1 113.4938747 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7776050 * 0.9317746 * 3.2615781 2 F 2.7776050 * 0.0000000 1.8613818 * 0.9295910 * 3 H 0.9317746 * 1.8613818 * 0.0000000 2.4374367 * 4 H 3.2615781 0.9295910 * 2.4374367 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 98.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311275 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 7.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 100.41% -------------------------- 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 -200.053993991 -200.053993991 0.001202897 0.000923637 2 1 0 -200.053997201 -0.000003209 0.000385116 0.000226887 3 2 0 -200.053997519 -0.000000319 0.000144559 0.000034541 4 3 0 -200.053997537 -0.000000018 0.000061677 0.000017709 5 4 0 -200.053997540 -0.000000003 0.000007912 0.000004261 6 5 0 -200.053997540 0.000000000 0.000002462 0.000000991 7 6 0 -200.053997540 0.000000000 0.000000430 0.000000173 8 7 0 -200.053997540 0.000000000 0.000000061 0.000000033 ----------------- 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 -200.0539975405 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 7.6 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 98.44% ---------------- ---------------------------------------------------- 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)= -200.0539975405 E(1)= 0.0 E(2)= -0.3855079222 E(MP2)= -200.4395054627 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 98.88% ..... 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 = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 98.20% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.04% ..... 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 99.16% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.23% NSERCH= 5 ENERGY= -200.4395055 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0002281 -0.0000388 0.0000000 2 F 9.0 0.0001096 0.0000738 0.0000000 3 H 1.0 -0.0002724 0.0000353 0.0000000 4 H 1.0 -0.0000654 -0.0000703 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 2.7776050 0.0000443 2 STRETCH 3 1 0.9317746 -0.0002625 3 BEND 3 1 2 8.5594425 0.0001421 4 STRETCH 4 2 0.9295910 0.0000366 5 BEND 4 2 1 113.4938747 -0.0001558 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 = 0.0002724 RMS GRADIENT = 0.0001139 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009325 PREDICTED ENERGY CHANGE WAS -0.0000007485 RATIO= 1.246 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005292 RADIUS OF STEP TAKEN= 0.00529 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001671 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 -1.4207677124 -0.0104189103 0.0000000000 F 9.0 1.3547789064 0.0449756401 0.0000000000 H 1.0 -0.5020858098 0.1468328572 0.0000000000 H 1.0 1.7460336511 -0.7982580303 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4207677124 -0.0104189103 0.0000000000 F 9.0 1.3547789064 0.0449756401 0.0000000000 H 1.0 -0.5020858098 0.1468328572 0.0000000000 H 1.0 1.7460336511 -0.7982580303 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2460671 2.7760993 2 STRETCH 3 1 1.7613063 0.9320432 3 BEND 3 1 2 0.1495727 8.5698843 4 STRETCH 4 2 1.7566559 0.9295823 5 BEND 4 2 1 1.9852705 113.7476213 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7760993 H 1 0.9320432 2 8.5698843 H 2 0.9295823 1 113.7476213 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7760993 * 0.9320432 * 3.2633298 2 F 2.7760993 * 0.0000000 1.8596563 * 0.9295823 * 3 H 0.9320432 * 1.8596563 * 0.0000000 2.4386959 * 4 H 3.2633298 0.9295823 * 2.4386959 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.35% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311340 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 8.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 98.44% -------------------------- 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 -200.053982198 -200.053982198 0.001142307 0.000843318 2 1 0 -200.053984427 -0.000002229 0.000352954 0.000203394 3 2 0 -200.053984642 -0.000000215 0.000126529 0.000032932 4 3 0 -200.053984654 -0.000000012 0.000058970 0.000012558 5 4 0 -200.053984656 -0.000000002 0.000008135 0.000003869 6 5 0 -200.053984656 0.000000000 0.000002965 0.000000994 7 6 0 -200.053984656 0.000000000 0.000000506 0.000000138 8 7 0 -200.053984656 0.000000000 0.000000046 0.000000020 ----------------- 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 -200.0539846560 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 9.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 100.11% ---------------- ---------------------------------------------------- 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)= -200.0539846560 E(1)= 0.0 E(2)= -0.3855214518 E(MP2)= -200.4395061078 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 9.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 100.54% ..... 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 = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 99.79% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.63% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.9 SECONDS, CPU UTILIZATION IS 97.48% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 98.44% NSERCH= 6 ENERGY= -200.4395061 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000396 -0.0001050 0.0000000 2 F 9.0 0.0000412 0.0000299 0.0000000 3 H 1.0 0.0000319 0.0001277 0.0000000 4 H 1.0 -0.0000335 -0.0000526 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 2.7760993 0.0000073 2 STRETCH 3 1 0.9320432 0.0000530 3 BEND 3 1 2 8.5698843 0.0002122 4 STRETCH 4 2 0.9295823 0.0000337 5 BEND 4 2 1 113.7476213 -0.0000923 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 = 0.0001277 RMS GRADIENT = 0.0000551 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006451 PREDICTED ENERGY CHANGE WAS -0.0000004620 RATIO= 1.396 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006711 RADIUS OF STEP TAKEN= 0.00671 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002281 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 -1.4199174657 -0.0102718369 0.0000000000 F 9.0 1.3536890431 0.0448339208 0.0000000000 H 1.0 -0.5008056557 0.1449434234 0.0000000000 H 1.0 1.7492704835 -0.7964695253 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4199174657 -0.0102718369 0.0000000000 F 9.0 1.3536890431 0.0448339208 0.0000000000 H 1.0 -0.5008056557 0.1449434234 0.0000000000 H 1.0 1.7492704835 -0.7964695253 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2423907 2.7741539 2 STRETCH 3 1 1.7614621 0.9321257 3 BEND 3 1 2 0.1474315 8.4472043 4 STRETCH 4 2 1.7568112 0.9296645 5 BEND 4 2 1 1.9904563 114.0447434 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7741539 H 1 0.9321257 2 8.4472043 H 2 0.9296645 1 114.0447434 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7741539 * 0.9321257 * 3.2652502 2 F 2.7741539 * 0.0000000 1.8571948 * 0.9296645 * 3 H 0.9321257 * 1.8571948 * 0.0000000 2.4390779 * 4 H 3.2652502 0.9296645 * 2.4390779 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 98.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311405 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 10.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 99.90% -------------------------- 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 -200.053971266 -200.053971266 0.001329081 0.000980448 2 1 0 -200.053974909 -0.000003643 0.000410359 0.000236065 3 2 0 -200.053975256 -0.000000347 0.000145664 0.000036237 4 3 0 -200.053975274 -0.000000018 0.000060162 0.000012948 5 4 0 -200.053975277 -0.000000003 0.000005431 0.000003789 6 5 0 -200.053975277 0.000000000 0.000003133 0.000002029 7 6 0 -200.053975277 0.000000000 0.000000736 0.000000211 8 7 0 -200.053975277 0.000000000 0.000000081 0.000000035 ----------------- 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 -200.0539752769 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 98.48% ---------------- ---------------------------------------------------- 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)= -200.0539752769 E(1)= 0.0 E(2)= -0.3855315857 E(MP2)= -200.4395068626 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 10.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 98.81% ..... 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 = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 99.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.83% NSERCH= 7 ENERGY= -200.4395069 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000958 -0.0001172 0.0000000 2 F 9.0 -0.0000657 0.0000951 0.0000000 3 H 1.0 0.0001328 0.0001509 0.0000000 4 H 1.0 0.0000287 -0.0001287 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 2.7741539 -0.0000377 2 STRETCH 3 1 0.9321257 0.0001561 3 BEND 3 1 2 8.4472043 0.0002231 4 STRETCH 4 2 0.9296645 0.0001287 5 BEND 4 2 1 114.0447434 -0.0000506 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 = 0.0001509 RMS GRADIENT = 0.0000886 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007548 PREDICTED ENERGY CHANGE WAS -0.0000004730 RATIO= 1.596 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013162 RADIUS OF STEP TAKEN= 0.01316 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009927 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4192450573 -0.0098994307 0.0000000000 F 9.0 1.3525110175 0.0445622048 0.0000000000 H 1.0 -0.4990271759 0.1390863847 0.0000000000 H 1.0 1.7570233369 -0.7925105891 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4192450573 -0.0098994307 0.0000000000 F 9.0 1.3525110175 0.0445622048 0.0000000000 H 1.0 -0.4990271759 0.1390863847 0.0000000000 H 1.0 1.7570233369 -0.7925105891 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2388705 2.7722911 2 STRETCH 3 1 1.7616035 0.9322005 3 BEND 3 1 2 0.1408637 8.0708966 4 STRETCH 4 2 1.7568569 0.9296887 5 BEND 4 2 1 2.0013051 114.6663359 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7722911 H 1 0.9322005 2 8.0708966 H 2 0.9296887 1 114.6663359 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7722911 * 0.9322005 * 3.2712629 2 F 2.7722911 * 0.0000000 1.8539494 * 0.9296887 * 3 H 0.9322005 * 1.8539494 * 0.0000000 2.4408271 * 4 H 3.2712629 0.9296887 * 2.4408271 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 99.91% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311328 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 11.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.40% -------------------------- 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 -200.053948832 -200.053948832 0.002805023 0.002043971 2 1 0 -200.053967551 -0.000018719 0.000863724 0.000491186 3 2 0 -200.053969350 -0.000001799 0.000301666 0.000074899 4 3 0 -200.053969441 -0.000000091 0.000120374 0.000026687 5 4 0 -200.053969454 -0.000000013 0.000012953 0.000009088 6 5 0 -200.053969455 -0.000000001 0.000006502 0.000004830 7 6 0 -200.053969455 0.000000000 0.000001503 0.000000444 8 7 0 -200.053969455 0.000000000 0.000000251 0.000000085 ----------------- 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 -200.0539694546 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 11.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 99.83% ---------------- ---------------------------------------------------- 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)= -200.0539694546 E(1)= 0.0 E(2)= -0.3855387513 E(MP2)= -200.4395082059 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 100.08% ..... 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 = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.52% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 100.16% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 100.24% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.48% NSERCH= 8 ENERGY= -200.4395082 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001495 -0.0001049 0.0000000 2 F 9.0 -0.0001565 0.0001102 0.0000000 3 H 1.0 0.0002357 0.0001406 0.0000000 4 H 1.0 0.0000704 -0.0001458 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 2.7722911 -0.0000868 2 STRETCH 3 1 0.9322005 0.0002551 3 BEND 3 1 2 8.0708966 0.0001781 4 STRETCH 4 2 0.9296887 0.0001619 5 BEND 4 2 1 114.6663359 -0.0000001 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 = 0.0002357 RMS GRADIENT = 0.0001196 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013434 PREDICTED ENERGY CHANGE WAS -0.0000009269 RATIO= 1.449 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.013633 RADIUS OF STEP TAKEN= 0.01363 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010071 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4199116249 -0.0094821634 0.0000000000 F 9.0 1.3526712425 0.0443034918 0.0000000000 H 1.0 -0.4985583077 0.1319312813 0.0000000000 H 1.0 1.7660994784 -0.7883443757 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4199116249 -0.0094821634 0.0000000000 F 9.0 1.3526712425 0.0443034918 0.0000000000 H 1.0 -0.4985583077 0.1319312813 0.0000000000 H 1.0 1.7660994784 -0.7883443757 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2404077 2.7731045 2 STRETCH 3 1 1.7614940 0.9321425 3 BEND 3 1 2 0.1328993 7.6145705 4 STRETCH 4 2 1.7567596 0.9296372 5 BEND 4 2 1 2.0122612 115.2940755 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7731045 H 1 0.9321425 2 7.6145705 H 2 0.9296372 1 115.2940755 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7731045 * 0.9321425 * 3.2798313 2 F 2.7731045 * 0.0000000 1.8533023 * 0.9296372 * 3 H 0.9321425 * 1.8533023 * 0.0000000 2.4445004 * 4 H 3.2798313 0.9296372 * 2.4445004 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.48% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311052 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 13.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 99.62% -------------------------- 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 -200.053952889 -200.053952889 0.002841562 0.002056756 2 1 0 -200.053974385 -0.000021495 0.000875746 0.000494238 3 2 0 -200.053976468 -0.000002083 0.000303508 0.000075201 4 3 0 -200.053976571 -0.000000103 0.000116553 0.000028360 5 4 0 -200.053976586 -0.000000015 0.000012937 0.000006976 6 5 0 -200.053976587 -0.000000001 0.000006799 0.000003637 7 6 0 -200.053976587 0.000000000 0.000001714 0.000000445 8 7 0 -200.053976587 0.000000000 0.000000255 0.000000092 ----------------- 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 -200.0539765868 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.4 SECONDS, CPU UTILIZATION IS 98.44% ---------------- ---------------------------------------------------- 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)= -200.0539765868 E(1)= 0.0 E(2)= -0.3855327092 E(MP2)= -200.4395092961 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 98.69% ..... 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 = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 98.30% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 98.79% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 98.86% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.58% NSERCH= 9 ENERGY= -200.4395093 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001116 -0.0000565 0.0000000 2 F 9.0 -0.0001438 0.0000761 0.0000000 3 H 1.0 0.0001918 0.0000789 0.0000000 4 H 1.0 0.0000637 -0.0000985 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 2.7731045 -0.0000806 2 STRETCH 3 1 0.9321425 0.0002015 3 BEND 3 1 2 7.6145705 0.0000861 4 STRETCH 4 2 0.9296372 0.0001166 5 BEND 4 2 1 115.2940755 0.0000232 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 = 0.0001918 RMS GRADIENT = 0.0000908 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010902 PREDICTED ENERGY CHANGE WAS -0.0000007985 RATIO= 1.365 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008425 RADIUS OF STEP TAKEN= 0.00843 CURRENT TRUST RADIUS= 0.05000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002169 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213278780 -0.0092616830 0.0000000000 F 9.0 1.3538542626 0.0441945137 0.0000000000 H 1.0 -0.4994390902 0.1277995038 0.0000000000 H 1.0 1.7713769104 -0.7863145154 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213278780 -0.0092616830 0.0000000000 F 9.0 1.3538542626 0.0441945137 0.0000000000 H 1.0 -0.4994390902 0.1277995038 0.0000000000 H 1.0 1.7713769104 -0.7863145154 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2453066 2.7756969 2 STRETCH 3 1 1.7612659 0.9320218 3 BEND 3 1 2 0.1283333 7.3529586 4 STRETCH 4 2 1.7566021 0.9295539 5 BEND 4 2 1 2.0173665 115.5865869 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7756969 H 1 0.9320218 2 7.3529586 H 2 0.9295539 1 115.5865869 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7756969 * 0.9320218 * 3.2859055 2 F 2.7756969 * 0.0000000 1.8551782 * 0.9295539 * 3 H 0.9320218 * 1.8551782 * 0.0000000 2.4478990 * 4 H 3.2859055 0.9295539 * 2.4478990 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 14.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 99.58% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310763 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 14.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 98.44% -------------------------- 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 -200.053983721 -200.053983721 0.001363846 0.001005077 2 1 0 -200.053989331 -0.000005610 0.000453344 0.000230690 3 2 0 -200.053989878 -0.000000547 0.000146275 0.000037581 4 3 0 -200.053989905 -0.000000027 0.000054195 0.000014193 5 4 0 -200.053989909 -0.000000004 0.000009618 0.000006686 6 5 0 -200.053989909 0.000000000 0.000004026 0.000002382 7 6 0 -200.053989909 0.000000000 0.000000995 0.000000218 8 7 0 -200.053989909 0.000000000 0.000000134 0.000000050 ----------------- 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 -200.0539899094 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 99.52% ---------------- ---------------------------------------------------- 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)= -200.0539899094 E(1)= 0.0 E(2)= -0.3855198339 E(MP2)= -200.4395097433 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 15.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.0 SECONDS, CPU UTILIZATION IS 99.80% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.24 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.28% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.80% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.87% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.51% NSERCH= 10 ENERGY= -200.4395097 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000345 -0.0000113 0.0000000 2 F 9.0 -0.0000554 0.0000211 0.0000000 3 H 1.0 0.0000667 0.0000173 0.0000000 4 H 1.0 0.0000232 -0.0000270 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 2.7756969 -0.0000323 2 STRETCH 3 1 0.9320218 0.0000685 3 BEND 3 1 2 7.3529586 0.0000128 4 STRETCH 4 2 0.9295539 0.0000345 5 BEND 4 2 1 115.5865869 0.0000151 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 = 0.0000667 RMS GRADIENT = 0.0000301 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213278780 -0.0092616830 0.0000000000 F 9.0 1.3538542626 0.0441945137 0.0000000000 H 1.0 -0.4994390902 0.1277995038 0.0000000000 H 1.0 1.7713769104 -0.7863145154 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4213278780 -0.0092616830 0.0000000000 F 9.0 1.3538542626 0.0441945137 0.0000000000 H 1.0 -0.4994390902 0.1277995038 0.0000000000 H 1.0 1.7713769104 -0.7863145154 0.0000000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 5.2453066 2.7756969 2 STRETCH 3 1 1.7612659 0.9320218 3 BEND 3 1 2 0.1283333 7.3529586 4 STRETCH 4 2 1.7566021 0.9295539 5 BEND 4 2 1 2.0173665 115.5865869 6 TORSION 4 2 1 3 3.1415927 180.0000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7756969 H 1 0.9320218 2 7.3529586 H 2 0.9295539 1 115.5865869 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7756969 * 0.9320218 * 3.2859055 2 F 2.7756969 * 0.0000000 1.8551782 * 0.9295539 * 3 H 0.9320218 * 1.8551782 * 0.0000000 2.4478990 * 4 H 3.2859055 0.9295539 * 2.4478990 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 29.9086329115 ELECTRONIC ENERGY = -229.9626228209 TOTAL ENERGY = -200.4395097433 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -26.3597 -26.2876 -1.6486 -1.5764 -0.8170 A' A' A' A' A' 1 F 1 S -0.000051 0.994249 -0.011971 -0.223621 0.015065 2 F 1 S -0.000023 0.016825 0.029841 0.535874 -0.035318 3 F 1 X -0.000027 0.000949 0.005773 0.062052 0.107160 4 F 1 Y -0.000002 0.000138 0.000644 0.008879 0.017818 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S 0.000007 0.011333 0.016771 0.400389 -0.055409 7 F 1 X 0.000034 -0.000470 0.000960 0.025807 0.058439 8 F 1 Y -0.000014 -0.000072 -0.000150 0.003201 0.009647 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 F 1 S 0.000342 -0.000717 -0.000030 0.037521 -0.022188 11 F 1 X 0.000194 0.000326 -0.000077 0.007881 -0.000400 12 F 1 Y 0.000063 0.000057 0.000338 0.001382 0.000915 13 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 14 F 1 XX -0.000003 -0.005487 0.002460 0.034350 0.003291 15 F 1 YY -0.000008 -0.005329 0.002058 0.029554 -0.002638 16 F 1 ZZ -0.000006 -0.005325 0.002053 0.029381 -0.002734 17 F 1 XY -0.000004 -0.000028 0.000018 0.000758 0.001095 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 -0.223516 0.013682 -0.047825 21 F 2 S 0.016775 0.000111 0.537210 -0.034970 0.116298 22 F 2 X 0.000388 -0.000017 0.023820 -0.005462 -0.288399 23 F 2 Y -0.000889 -0.000003 -0.056362 0.004054 0.463203 24 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 25 F 2 S 0.011478 -0.000371 0.396284 -0.021863 0.175680 26 F 2 X -0.000296 0.000038 0.002920 -0.004426 -0.179377 27 F 2 Y 0.000513 -0.000029 -0.020526 0.001519 0.273503 28 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 29 F 2 S -0.000806 0.000169 0.029105 0.001287 0.050467 30 F 2 X 0.000206 -0.000087 0.004866 -0.002673 -0.008719 31 F 2 Y -0.000328 0.000012 -0.006183 0.000376 0.015812 32 F 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 33 F 2 XX -0.005401 0.000111 0.032780 -0.002141 0.009678 34 F 2 YY -0.005540 0.000132 0.032840 -0.003505 -0.012161 35 F 2 ZZ -0.005372 0.000107 0.029402 -0.003203 0.011117 36 F 2 XY 0.000097 -0.000017 -0.001872 0.000367 0.012464 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 -0.000020 0.000416 0.012767 0.128989 0.064158 40 H 3 S -0.000325 -0.000626 0.005851 -0.017526 0.048588 41 H 3 X -0.000097 0.000143 -0.000851 -0.027331 -0.004618 42 H 3 Y 0.000014 0.000022 -0.000301 -0.004000 -0.000390 43 H 3 Z 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 4 S 0.000449 -0.000040 0.130106 -0.008959 -0.259144 45 H 4 S -0.000468 0.000000 -0.006439 -0.000363 -0.121440 46 H 4 X 0.000051 0.000011 -0.012767 0.000955 0.013489 47 H 4 Y -0.000094 -0.000026 0.025294 -0.001479 -0.029786 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 -0.6253 -0.6253 A' A'' A' A' A'' 1 F 1 S 0.046272 0.000000 -0.017382 0.000190 0.000000 2 F 1 S -0.119577 0.000000 0.041924 -0.002639 0.000000 3 F 1 X 0.480238 0.000000 -0.259633 0.103582 0.000000 4 F 1 Y 0.062140 0.000000 -0.070637 -0.648977 0.000000 5 F 1 Z 0.000000 0.027774 0.000000 0.000000 -0.657753 6 F 1 S -0.151760 0.000000 0.067345 0.004347 0.000000 7 F 1 X 0.287526 0.000000 -0.156160 0.071784 0.000000 8 F 1 Y 0.036798 0.000000 -0.044332 -0.437624 0.000000 9 F 1 Z 0.000000 0.018319 0.000000 0.000000 -0.443009 10 F 1 S -0.048190 0.000000 0.023701 0.003122 0.000000 11 F 1 X 0.022308 0.000000 -0.014806 0.012078 0.000000 12 F 1 Y 0.002236 0.000000 -0.006750 -0.075207 0.000000 13 F 1 Z 0.000000 0.003430 0.000000 0.000000 -0.077882 14 F 1 XX 0.012102 0.000000 -0.007107 0.004898 0.000000 15 F 1 YY -0.014195 0.000000 0.003946 -0.006099 0.000000 16 F 1 ZZ -0.014692 0.000000 0.004460 -0.001227 0.000000 17 F 1 XY 0.003918 0.000000 -0.003418 -0.020552 0.000000 18 F 1 XZ 0.000000 0.001121 0.000000 0.000000 -0.021284 19 F 1 YZ 0.000000 0.000087 0.000000 0.000000 -0.002854 20 F 2 S 0.019023 0.000000 -0.001863 0.000115 0.000000 21 F 2 S -0.049814 0.000000 -0.001893 -0.000099 0.000000 22 F 2 X -0.178847 0.000000 -0.538807 0.032566 0.000000 23 F 2 Y -0.241671 0.000000 -0.257431 0.022169 0.000000 24 F 2 Z 0.000000 0.660978 0.000000 0.000000 0.034353 25 F 2 S -0.064089 0.000000 0.016861 -0.001222 0.000000 26 F 2 X -0.124658 0.000000 -0.368785 0.022722 0.000000 27 F 2 Y -0.153034 0.000000 -0.172979 0.015157 0.000000 28 F 2 Z 0.000000 0.443109 0.000000 0.000000 0.025055 29 F 2 S -0.005419 0.000000 0.016594 0.023731 0.000000 30 F 2 X -0.023501 0.000000 -0.061862 0.005245 0.000000 31 F 2 Y -0.020189 0.000000 -0.031018 -0.015031 0.000000 32 F 2 Z 0.000000 0.071135 0.000000 0.000000 -0.001898 33 F 2 XX -0.005344 0.000000 -0.011572 0.001199 0.000000 34 F 2 YY 0.005266 0.000000 0.008854 -0.000780 0.000000 35 F 2 ZZ -0.006828 0.000000 -0.003914 -0.000314 0.000000 36 F 2 XY 0.003366 0.000000 0.013773 -0.000171 0.000000 37 F 2 XZ 0.000000 0.006141 0.000000 0.000000 0.001125 38 F 2 YZ 0.000000 -0.019562 0.000000 0.000000 -0.000980 39 H 3 S 0.233999 0.000000 -0.105462 0.001399 0.000000 40 H 3 S 0.097111 0.000000 -0.057336 -0.008669 0.000000 41 H 3 X -0.027781 0.000000 0.019049 0.002806 0.000000 42 H 3 Y -0.005067 0.000000 0.000606 -0.019575 0.000000 43 H 3 Z 0.000000 0.002552 0.000000 0.000000 -0.019880 44 H 4 S 0.063453 0.000000 -0.005622 -0.002149 0.000000 45 H 4 S 0.028345 0.000000 -0.010036 -0.025430 0.000000 46 H 4 X -0.010284 0.000000 -0.016026 0.001620 0.000000 47 H 4 Y 0.003392 0.000000 -0.008172 -0.000006 0.000000 48 H 4 Z 0.000000 0.020222 0.000000 0.000000 0.001117 11 12 13 14 15 0.1508 0.2288 0.2674 0.2696 0.3206 A' A' A' A'' A' 1 F 1 S -0.035494 0.071501 0.018618 0.000000 -0.036934 2 F 1 S -0.002713 -0.001085 -0.006231 0.000000 -0.048605 3 F 1 X 0.090159 -0.089499 0.007779 0.000000 -0.035971 4 F 1 Y -0.002660 -0.040758 0.111744 0.000000 -0.093830 5 F 1 Z 0.000000 0.000000 0.000000 0.117417 0.000000 6 F 1 S 0.391053 -0.777596 -0.172892 0.000000 0.551427 7 F 1 X 0.062418 0.036281 0.094787 0.000000 -0.063482 8 F 1 Y -0.007219 -0.048531 0.218481 0.000000 -0.195655 9 F 1 Z 0.000000 0.000000 0.000000 0.225658 0.000000 10 F 1 S -0.649990 1.433284 0.457571 0.000000 -0.033973 11 F 1 X -0.249247 0.267465 -0.034785 0.000000 0.553904 12 F 1 Y -0.020955 0.169573 -0.426098 0.000000 0.543859 13 F 1 Z 0.000000 0.000000 0.000000 -0.492978 0.000000 14 F 1 XX -0.047027 0.097745 0.031721 0.000000 -0.061798 15 F 1 YY -0.035269 0.070127 0.016464 0.000000 -0.057235 16 F 1 ZZ -0.034977 0.069629 0.016106 0.000000 -0.057581 17 F 1 XY -0.000564 0.006246 -0.000338 0.000000 -0.001381 18 F 1 XZ 0.000000 0.000000 0.000000 -0.003026 0.000000 19 F 1 YZ 0.000000 0.000000 0.000000 0.000196 0.000000 20 F 2 S -0.095725 0.002409 -0.034361 0.000000 -0.003495 21 F 2 S -0.027236 -0.003237 -0.006229 0.000000 -0.037893 22 F 2 X 0.051230 0.160445 0.085571 0.000000 0.027872 23 F 2 Y -0.165342 -0.112358 0.120822 0.000000 0.149452 24 F 2 Z 0.000000 0.000000 0.000000 0.183178 0.000000 25 F 2 S 1.180506 -0.018584 0.387708 0.000000 0.069358 26 F 2 X 0.127784 0.283674 0.180797 0.000000 0.098872 27 F 2 Y -0.252080 -0.237698 0.287256 0.000000 0.321985 28 F 2 Z 0.000000 0.000000 0.000000 0.391918 0.000000 29 F 2 S -0.857539 0.266807 0.146390 0.000000 -1.749528 30 F 2 X -0.099156 -0.723269 -0.412122 0.000000 -1.138600 31 F 2 Y 0.165432 0.397104 -1.058653 0.000000 0.607730 32 F 2 Z 0.000000 0.000000 0.000000 -0.983425 0.000000 33 F 2 XX -0.112259 0.011364 -0.038147 0.000000 -0.026655 34 F 2 YY -0.097581 0.010841 -0.054522 0.000000 -0.028898 35 F 2 ZZ -0.107289 -0.004829 -0.038079 0.000000 -0.023357 36 F 2 XY -0.004213 -0.011007 0.010403 0.000000 -0.002068 37 F 2 XZ 0.000000 0.000000 0.000000 0.004758 0.000000 38 F 2 YZ 0.000000 0.000000 0.000000 -0.003467 0.000000 39 H 3 S -0.039052 0.057181 -0.006846 0.000000 -0.005756 40 H 3 S 0.332482 -0.916133 -0.445303 0.000000 -0.819703 41 H 3 X -0.018158 0.034808 0.014339 0.000000 -0.000460 42 H 3 Y -0.003896 0.008728 -0.003045 0.000000 0.006341 43 H 3 Z 0.000000 0.000000 0.000000 -0.006432 0.000000 44 H 4 S -0.105024 -0.050142 -0.013944 0.000000 0.100012 45 H 4 S -0.505735 -0.211797 -0.579891 0.000000 2.175950 46 H 4 X -0.002771 0.001786 -0.010900 0.000000 -0.011548 47 H 4 Y 0.002825 -0.006177 0.005291 0.000000 0.006269 48 H 4 Z 0.000000 0.000000 0.000000 -0.007314 0.000000 16 17 18 19 20 0.3252 0.3604 0.3864 0.4439 0.4915 A' A'' A' A' A' 1 F 1 S 0.054168 0.000000 0.005464 -0.005314 -0.067386 2 F 1 S 0.059726 0.000000 0.024724 -0.133111 -0.031030 3 F 1 X 0.101583 0.000000 0.038934 -0.239750 0.203571 4 F 1 Y -0.066694 0.000000 -0.122531 -0.056143 0.012301 5 F 1 Z 0.000000 0.172653 0.000000 0.000000 0.000000 6 F 1 S -0.768123 0.000000 -0.120892 0.304780 1.076028 7 F 1 X 0.214221 0.000000 0.067806 -0.376798 0.562182 8 F 1 Y -0.140577 0.000000 -0.337738 -0.130733 0.007693 9 F 1 Z 0.000000 0.424101 0.000000 0.000000 0.000000 10 F 1 S -0.347867 0.000000 0.866412 -2.881604 -0.328403 11 F 1 X -1.437678 0.000000 0.492868 -1.473755 -0.784756 12 F 1 Y 0.197734 0.000000 1.075683 0.037311 0.184620 13 F 1 Z 0.000000 -1.149472 0.000000 0.000000 0.000000 14 F 1 XX 0.091499 0.000000 0.014398 -0.053558 -0.037442 15 F 1 YY 0.079676 0.000000 0.015520 -0.072057 -0.079523 16 F 1 ZZ 0.079196 0.000000 0.017923 -0.071395 -0.078636 17 F 1 XY 0.001495 0.000000 -0.012406 -0.002292 -0.000871 18 F 1 XZ 0.000000 0.009145 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000745 0.000000 0.000000 0.000000 20 F 2 S -0.011067 0.000000 -0.023890 0.022296 0.054011 21 F 2 S -0.025842 0.000000 0.039467 -0.058758 0.144175 22 F 2 X -0.067542 0.000000 0.001486 0.170145 0.002429 23 F 2 Y 0.079939 0.000000 -0.026900 -0.019501 -0.012662 24 F 2 Z 0.000000 -0.103130 0.000000 0.000000 0.000000 25 F 2 S 0.184749 0.000000 0.223267 -0.145165 -1.085544 26 F 2 X -0.122153 0.000000 -0.021566 0.276948 0.252100 27 F 2 Y 0.187728 0.000000 0.000290 -0.034822 -0.101328 28 F 2 Z 0.000000 -0.257926 0.000000 0.000000 0.000000 29 F 2 S -1.198645 0.000000 1.713542 1.045599 2.526240 30 F 2 X 0.003382 0.000000 0.796059 -0.043811 -1.212545 31 F 2 Y 0.287191 0.000000 -1.628454 -0.746697 -0.325504 32 F 2 Z 0.000000 0.766478 0.000000 0.000000 0.000000 33 F 2 XX -0.022804 0.000000 -0.005040 0.012559 0.078107 34 F 2 YY -0.029118 0.000000 -0.020638 -0.006577 0.134130 35 F 2 ZZ -0.023852 0.000000 -0.000118 -0.003370 0.124486 36 F 2 XY -0.000646 0.000000 0.006767 -0.007894 -0.001604 37 F 2 XZ 0.000000 0.007357 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.001703 0.000000 0.000000 0.000000 39 H 3 S 0.012526 0.000000 -0.031102 0.187642 -0.138837 40 H 3 S 1.485101 0.000000 -0.832479 3.176813 -1.758369 41 H 3 X 0.000599 0.000000 0.001382 0.001273 0.012541 42 H 3 Y 0.003223 0.000000 -0.001376 -0.000875 0.001355 43 H 3 Z 0.000000 -0.004629 0.000000 0.000000 0.000000 44 H 4 S 0.068280 0.000000 -0.083385 -0.030239 -0.019629 45 H 4 S 1.192021 0.000000 -2.428065 -1.170574 -0.917028 46 H 4 X 0.000168 0.000000 0.000306 0.005030 -0.012264 47 H 4 Y 0.007998 0.000000 0.003810 -0.003258 -0.028358 48 H 4 Z 0.000000 0.009073 0.000000 0.000000 0.000000 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.7789946693 TWO ELECTRON ENERGY = 109.4308520145 NUCLEAR REPULSION ENERGY = 29.9086329115 ------------------ TOTAL ENERGY = -200.4395097433 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.4308520145 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.1489894402 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.9086329115 ------------------ TOTAL POTENTIAL ENERGY = -399.8095045142 TOTAL KINETIC ENERGY = 199.3699947709 VIRIAL RATIO (V/T) = 2.0053644731 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1462498984 BARE H ENERGY= -339.7789946693 ELECTRONIC ENERGY = -229.9626222838 KINETIC ENERGY= 199.3699947709 N-N REPULSION= 29.9086329115 TOTAL ENERGY= -200.0539893723 SIGMA PART(1+2)= -207.9738951905 (K,V1,2)= 186.8638010311 -485.3070791887 90.4693829671 PI PART(1+2)= -21.9887270934 (K,V1,2)= 12.5061937397 -53.8419102515 19.3469894184 SIGMA SKELETON, ERROR= -178.0652622790 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 0.005401 1.868324 0.063972 2 2.000042 0.000004 1.853688 0.008188 1.527021 3 -0.000010 -0.000068 0.003820 0.122818 0.038439 4 -0.000041 0.000000 0.137091 0.000670 0.370568 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.218506 0.004241 0.343726 1.982165 1.984963 2 0.452987 1.985301 1.603690 0.008035 0.004912 3 0.304739 0.000147 0.043748 0.010165 0.010096 4 0.023767 0.010311 0.008836 -0.000365 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97788 2 F 1 S 0.99555 0.83971 3 F 1 X 0.94678 0.87080 4 F 1 Y 1.17180 1.12823 5 F 1 Z 1.17812 1.13515 6 F 1 S 0.78495 0.46952 7 F 1 X 0.57880 0.59260 8 F 1 Y 0.73233 0.70497 9 F 1 Z 0.73542 0.70762 10 F 1 S 0.05224 0.10945 11 F 1 X 0.02584 0.10778 12 F 1 Y 0.07199 0.12691 13 F 1 Z 0.07437 0.12706 14 F 1 XX 0.04617 0.16061 15 F 1 YY 0.03965 0.15275 16 F 1 ZZ 0.03954 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 0.83923 22 F 2 X 1.12339 1.07601 23 F 2 Y 0.98543 0.91635 24 F 2 Z 1.18792 1.14497 25 F 2 S 0.77934 0.47069 26 F 2 X 0.71011 0.67982 27 F 2 Y 0.60257 0.60898 28 F 2 Z 0.73378 0.70479 29 F 2 S 0.04173 0.10729 30 F 2 X 0.05680 0.11934 31 F 2 Y 0.03471 0.11084 32 F 2 Z 0.06732 0.12055 33 F 2 XX 0.04319 0.15435 34 F 2 YY 0.04310 0.15719 35 F 2 ZZ 0.03883 0.15151 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 0.42162 0.36897 40 H 3 S 0.05654 0.13776 41 H 3 X 0.03484 0.08159 42 H 3 Y 0.01066 0.03062 43 H 3 Z 0.01024 0.02937 44 H 4 S 0.42651 0.37476 45 H 4 S 0.06973 0.13110 46 H 4 X 0.01508 0.03917 47 H 4 Y 0.02920 0.06655 48 H 4 Z 0.01034 0.02948 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2338672 2 -0.0051987 9.1928099 3 0.2423982 0.0046206 0.2882413 4 0.0003042 0.2516370 -0.0013645 0.3002880 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471371 -0.471371 9.365476 -0.365476 2 F 9.443869 -0.443869 9.345160 -0.345160 3 H 0.533896 0.466104 0.648310 0.351690 4 H 0.550865 0.449135 0.641054 0.358946 ------------------------------- 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 0.763 0.763 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) 3.385703 -1.597662 0.000000 3.743730 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 98.50% ----------------------------------------------- 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 = -338.8764391082 TWO ELECTRON ENERGY = 108.5282964533 NUCLEAR REPULSION ENERGY = 29.9086329115 ------------------ TOTAL ENERGY = -200.4395097433 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.5282964533 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.2139381464 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.9086329115 ------------------ TOTAL POTENTIAL ENERGY = -399.7770087815 TOTAL KINETIC ENERGY = 199.3374990382 VIRIAL RATIO (V/T) = 2.0055283663 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7607300644 BARE H ENERGY= -338.8764391082 ELECTRONIC ENERGY = -229.3185845863 KINETIC ENERGY= 199.3374990382 N-N REPULSION= 29.9086329115 TOTAL ENERGY= -199.4099516748 SIGMA PART(1+2)= -207.5607616183 (K,V1,2)= 186.9711833632 -484.8660541239 90.3341091425 PI PART(1+2)= -21.7578229680 (K,V1,2)= 12.3663156750 -53.3478840225 19.2237453794 SIGMA SKELETON, ERROR= -177.6521287068 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 0.005401 1.868324 0.063972 2 2.000042 0.000004 1.853688 0.008188 1.527021 3 -0.000010 -0.000068 0.003820 0.122818 0.038439 4 -0.000041 0.000000 0.137091 0.000670 0.370568 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.218506 0.004241 0.343726 1.982165 1.984963 2 0.452987 1.985301 1.603690 0.008035 0.004912 3 0.304739 0.000147 0.043748 0.010165 0.010096 4 0.023767 0.010311 0.008836 -0.000365 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97786 2 F 1 S 0.99309 0.84139 3 F 1 X 0.94993 0.87123 4 F 1 Y 1.14946 1.10390 5 F 1 Z 1.15544 1.11049 6 F 1 S 0.79597 0.46831 7 F 1 X 0.54665 0.57628 8 F 1 Y 0.71922 0.69974 9 F 1 Z 0.72293 0.70292 10 F 1 S 0.06172 0.11401 11 F 1 X 0.02806 0.11366 12 F 1 Y 0.09858 0.14852 13 F 1 Z 0.10172 0.14889 14 F 1 XX 0.04310 0.16131 15 F 1 YY 0.03655 0.15358 16 F 1 ZZ 0.03641 0.15360 17 F 1 XY 0.00525 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 0.99379 0.84088 22 F 2 X 1.10596 1.05636 23 F 2 Y 0.98392 0.91234 24 F 2 Z 1.16486 1.12019 25 F 2 S 0.79185 0.46985 26 F 2 X 0.69286 0.67237 27 F 2 Y 0.57490 0.59393 28 F 2 Z 0.72348 0.70159 29 F 2 S 0.05183 0.11135 30 F 2 X 0.07908 0.13531 31 F 2 Y 0.04345 0.12005 32 F 2 Z 0.09339 0.14126 33 F 2 XX 0.04006 0.15507 34 F 2 YY 0.04004 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 0.43128 0.37332 40 H 3 S 0.07082 0.14249 41 H 3 X 0.03247 0.07936 42 H 3 Y 0.01214 0.03214 43 H 3 Z 0.01183 0.03093 44 H 4 S 0.43432 0.37777 45 H 4 S 0.07978 0.13509 46 H 4 X 0.01574 0.03993 47 H 4 Y 0.02748 0.06485 48 H 4 Z 0.01189 0.03107 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2385491 2 -0.0085324 9.2016710 3 0.2169462 0.0044596 0.3388232 4 0.0005054 0.2271809 -0.0016977 0.3432329 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.447468 -0.447468 9.357994 -0.357994 2 F 9.424779 -0.424779 9.335062 -0.335062 3 H 0.558531 0.441469 0.658237 0.341763 4 H 0.569221 0.430779 0.648708 0.351292 ------------------------------- 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) 3.278730 -1.535479 0.000000 3.620466 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 98.56% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -200.4395097433 -3.454968499E-05-1.133644627E-05 0.000000000E+00-5.535184446E-05 2.106235842E-05 0.000000000E+00 6.673339124E-05 1.726917695E-05 0.000000000E+00 2.316813820E-05 -2.699508910E-05 0.000000000E+00 3.278730496E+00-1.535479453E+00-2.660675121E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 98.56% 591931 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 1 18:22:24 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 18:22:27 JST 2005 Files used on the master node were: -rw-r--r-- 1 user chem 321 8月 1 18:22 /work/user/scr/d2_gms_0.F05 -rw-r--r-- 1 user chem 3780252 8月 1 18:22 /work/user/scr/d2_gms_0.F08 -rw-r--r-- 1 user chem 716020 8月 1 18:22 /work/user/scr/d2_gms_0.F09 -rw-r--r-- 1 user chem 695640 8月 1 18:22 /work/user/scr/d2_gms_0.F10 -rw-r--r-- 1 user chem 231264 8月 1 18:22 /work/user/scr/d2_gms_0.F15 -rw-r--r-- 1 user chem 2416732 8月 1 18:22 /work/user/scr/d2_gms_0.F16 14.720u 1.150s 0:18.89 84.0% 0+0k 0+0io 5615pf+0w