----- GAMESS execution script ----- This job is running on host at 月 8月 1 18:22:37 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_1 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 18:22:37 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=0 $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 = 0 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) ------------------------------------------ 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 = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =QA UPHESS =BFGS NNEG = 0 NFRZ = 0 NSTEP = 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 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 = 0.15 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00% -------------------------- 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 -0.234877 0.000000 0.220768 -0.021916 0.000000 24 F 2 Z 0.000000 0.660934 0.000000 0.000000 -0.036849 25 F 2 S -0.063906 0.000000 -0.019330 0.001009 0.000000 26 F 2 X -0.143026 0.000000 0.375172 -0.023953 0.000000 27 F 2 Y -0.148160 0.000000 0.148523 -0.014587 0.000000 28 F 2 Z 0.000000 0.443056 0.000000 0.000000 -0.026686 29 F 2 S -0.004430 0.000000 -0.016495 -0.025105 0.000000 30 F 2 X -0.025209 0.000000 0.061860 -0.004225 0.000000 31 F 2 Y -0.019826 0.000000 0.027202 0.015869 0.000000 32 F 2 Z 0.000000 0.070591 0.000000 0.000000 0.001800 33 F 2 XX -0.005250 0.000000 0.010028 -0.001175 0.000000 34 F 2 YY 0.004645 0.000000 -0.007043 0.000668 0.000000 35 F 2 ZZ -0.007458 0.000000 0.004219 0.000320 0.000000 36 F 2 XY 0.004972 0.000000 -0.015331 0.000178 0.000000 37 F 2 XZ 0.000000 0.004776 0.000000 0.000000 -0.001183 38 F 2 YZ 0.000000 -0.020217 0.000000 0.000000 0.001078 39 H 3 S 0.232450 0.000000 0.111209 -0.001516 0.000000 40 H 3 S 0.093630 0.000000 0.057394 0.010376 0.000000 41 H 3 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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= 0.3 SECONDS, CPU UTILIZATION IS 128.13% ---------------- ---------------------------------------------------- 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 = 999952 # 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= 0.6 SECONDS, CPU UTILIZATION IS 120.31% ------------------------------------------------- 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= 0.6 SECONDS, CPU UTILIZATION IS 120.31% --------------------- 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 = 0.030 SECONDS ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 108.33% 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 109.37% 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 = 0.07 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 116.67% 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= 1.0 SECONDS, CPU UTILIZATION IS 117.71% ---------------------- 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 = 0.42 TOTAL CPU TIME = 1.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 96.87% 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 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 = 0.044610 RADIUS OF STEP TAKEN= 0.04461 CURRENT TRUST RADIUS= 0.30000 1NSERCH= 1 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4126358843 -0.0120267894 0.0000000000 F 9.0 1.3320761694 0.0568937388 0.0000000000 H 1.0 -0.4745125347 0.1287918567 0.0000000000 H 1.0 1.7053637848 -0.8138988436 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4126358843 -0.0120267894 0.0000000000 F 9.0 1.3320761694 0.0568937388 0.0000000000 H 1.0 -0.4745125347 0.1287918567 0.0000000000 H 1.0 1.7053637848 -0.8138988436 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7455772 H 1 0.9486334 2 7.0983356 H 2 0.9474299 1 111.7652257 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7455772 * 0.9486334 * 3.2194597 2 F 2.7455772 * 0.0000000 1.8080188 * 0.9474299 * 3 H 0.9486334 * 1.8080188 * 0.0000000 2.3749793 * 4 H 3.2194597 0.9474299 * 2.3749793 * 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 96.87% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314475 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= 1.6 SECONDS, CPU UTILIZATION IS 106.25% -------------------------- 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 -200.050908291 -200.050908291 0.010045117 0.006697099 2 1 0 -200.051308690 -0.000400399 0.002212003 0.001615383 3 2 0 -200.051327947 -0.000019258 0.000668211 0.000603597 4 3 0 -200.051331023 -0.000003075 0.000163912 0.000096270 5 4 0 -200.051331147 -0.000000125 0.000052723 0.000031184 6 5 0 -200.051331160 -0.000000013 0.000012073 0.000004394 7 6 0 -200.051331161 0.000000000 0.000006074 0.000001439 8 7 0 -200.051331161 0.000000000 0.000000799 0.000000647 9 8 0 -200.051331161 0.000000000 0.000000229 0.000000161 ----------------- 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 -200.0513311609 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 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)= -200.0513311609 E(1)= 0.0 E(2)= -0.3875502843 E(MP2)= -200.4388814451 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 2.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 100.45% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 2.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.6 SECONDS, CPU UTILIZATION IS 97.66% ..... 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 100.78% ..... 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 101.17% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 104.51% NSERCH= 1 ENERGY= -200.4388814 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0161366 -0.0022936 0.0000000 2 F 9.0 -0.0075381 0.0174812 0.0000000 3 H 1.0 0.0166668 0.0020266 0.0000000 4 H 1.0 0.0070078 -0.0172143 0.0000000 MAXIMUM GRADIENT = 0.0174812 RMS GRADIENT = 0.0102282 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS 0.0004886098 PREDICTED ENERGY CHANGE WAS -0.0003317282 RATIO= -1.473 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.031330 RADIUS OF STEP TAKEN= 0.03133 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 2 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4050896713 -0.0109550903 0.0000000000 F 9.0 1.3356060683 0.0487113500 0.0000000000 H 1.0 -0.4823139184 0.1278478636 0.0000000000 H 1.0 1.7020890565 -0.8058441607 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4050896713 -0.0109550903 0.0000000000 F 9.0 1.3356060683 0.0487113500 0.0000000000 H 1.0 -0.4823139184 0.1278478636 0.0000000000 H 1.0 1.7020890565 -0.8058441607 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7413451 H 1 0.9331567 2 7.3070763 H 2 0.9298252 1 111.9652984 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7413451 * 0.9331567 * 3.2072431 2 F 2.7413451 * 0.0000000 1.8196416 * 0.9298252 * 3 H 0.9331567 * 1.8196416 * 0.0000000 2.3755835 * 4 H 3.2072431 0.9298252 * 2.3755835 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 3.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 104.51% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314647 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 3.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 98.75% -------------------------- RHF SCF CALCULATION -------------------------- DENSITY MATRIX CONV= 5.00E-06 ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -200.053585715 -200.053585715 0.007126959 0.004939049 2 1 0 -200.053779134 -0.000193420 0.001498742 0.000989822 3 2 0 -200.053787910 -0.000008776 0.000518139 0.000413244 4 3 0 -200.053789438 -0.000001528 0.000114738 0.000059765 5 4 0 -200.053789496 -0.000000058 0.000033235 0.000019653 6 5 0 -200.053789501 -0.000000005 0.000008327 0.000002466 7 6 0 -200.053789502 0.000000000 0.000003539 0.000000660 ----------------- 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 -200.0537895016 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 3.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.2 SECONDS, CPU UTILIZATION IS 103.12% ---------------- ---------------------------------------------------- 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)= -200.0537895016 E(1)= 0.0 E(2)= -0.3856741807 E(MP2)= -200.4394636823 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 3.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 103.98% ..... 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 102.08% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 103.91% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 4.0 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 3.8 SECONDS, CPU UTILIZATION IS 104.17% ...... 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 98.66% NSERCH= 2 ENERGY= -200.4394637 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0004534 0.0000365 0.0000000 2 F 9.0 -0.0003182 0.0004433 0.0000000 3 H 1.0 0.0011563 -0.0003311 0.0000000 4 H 1.0 -0.0003847 -0.0001487 0.0000000 MAXIMUM GRADIENT = 0.0011563 RMS GRADIENT = 0.0004205 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005822372 PREDICTED ENERGY CHANGE WAS -0.0005550284 RATIO= 1.049 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003402 RADIUS OF STEP TAKEN= 0.00340 CURRENT TRUST RADIUS= 0.06266 1NSERCH= 3 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4048591877 -0.0110881497 0.0000000000 F 9.0 1.3358910597 0.0485340239 0.0000000000 H 1.0 -0.4836818096 0.1284562063 0.0000000000 H 1.0 1.7029414727 -0.8061421179 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4048591877 -0.0110881497 0.0000000000 F 9.0 1.3358910597 0.0485340239 0.0000000000 H 1.0 -0.4836818096 0.1284562063 0.0000000000 H 1.0 1.7029414727 -0.8061421179 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7413987 H 1 0.9316869 2 7.3677337 H 2 0.9301598 1 111.9954422 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7413987 * 0.9316869 * 3.2078865 2 F 2.7413987 * 0.0000000 1.8213273 * 0.9301598 * 3 H 0.9316869 * 1.8213273 * 0.0000000 2.3779814 * 4 H 3.2078865 0.9301598 * 2.3779814 * 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 98.66% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314626 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= 4.5 SECONDS, CPU UTILIZATION IS 102.01% -------------------------- 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 -200.053857824 -200.053857824 0.000595149 0.000441446 2 1 0 -200.053858827 -0.000001003 0.000145308 0.000087306 3 2 0 -200.053858885 -0.000000058 0.000049277 0.000043903 4 3 0 -200.053858894 -0.000000010 0.000017701 0.000006429 5 4 0 -200.053858895 0.000000000 0.000007740 0.000001680 6 5 0 -200.053858895 0.000000000 0.000000989 0.000000387 7 6 0 -200.053858895 0.000000000 0.000000500 0.000000188 ----------------- 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 -200.0538588947 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 4.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 4.8 SECONDS, CPU UTILIZATION IS 98.13% ---------------- ---------------------------------------------------- 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)= -200.0538588947 E(1)= 0.0 E(2)= -0.3856069099 E(MP2)= -200.4394658045 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.37 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 = 0.07 TOTAL CPU TIME = 5.4 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.4 SECONDS, CPU UTILIZATION IS 99.26% ..... 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 99.45% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.39% NSERCH= 3 ENERGY= -200.4394658 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0011324 0.0002665 0.0000000 2 F 9.0 -0.0004796 0.0007960 0.0000000 3 H 1.0 -0.0004334 -0.0005514 0.0000000 4 H 1.0 -0.0002194 -0.0005110 0.0000000 MAXIMUM GRADIENT = 0.0011324 RMS GRADIENT = 0.0005015 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000021222 PREDICTED ENERGY CHANGE WAS -0.0000022161 RATIO= 0.958 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.007581 RADIUS OF STEP TAKEN= 0.00758 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 4 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4061000086 -0.0117158103 0.0000000000 F 9.0 1.3371230778 0.0470048587 0.0000000000 H 1.0 -0.4854997452 0.1303515978 0.0000000000 H 1.0 1.7047682111 -0.8058806837 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4061000086 -0.0117158103 0.0000000000 F 9.0 1.3371230778 0.0470048587 0.0000000000 H 1.0 -0.4854997452 0.1303515978 0.0000000000 H 1.0 1.7047682111 -0.8058806837 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7438515 H 1 0.9314977 2 7.5464346 H 2 0.9287501 1 112.0926876 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7438515 * 0.9314977 * 3.2106384 2 F 2.7438515 * 0.0000000 1.8245275 * 0.9287501 * 3 H 0.9314977 * 1.8245275 * 0.0000000 2.3819749 * 4 H 3.2106384 0.9287501 * 2.3819749 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 5.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 101.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 314429 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 98.52% -------------------------- 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 -200.053959422 -200.053959422 0.000817065 0.000576778 2 1 0 -200.053961367 -0.000001945 0.000255525 0.000133024 3 2 0 -200.053961514 -0.000000147 0.000098648 0.000045279 4 3 0 -200.053961530 -0.000000016 0.000027671 0.000015257 5 4 0 -200.053961532 -0.000000002 0.000008766 0.000002543 6 5 0 -200.053961532 0.000000000 0.000001179 0.000000621 7 6 0 -200.053961532 0.000000000 0.000000646 0.000000270 ----------------- 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 -200.0539615322 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 6.1 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 100.82% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539615322 E(1)= 0.0 E(2)= -0.3855096794 E(MP2)= -200.4394712117 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 6.5 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.4 SECONDS, CPU UTILIZATION IS 101.41% ..... 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 = 6.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 100.30% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 101.49% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 6.8 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 6.7 SECONDS, CPU UTILIZATION IS 101.64% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 7.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 98.51% NSERCH= 4 ENERGY= -200.4394712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0012704 0.0002628 0.0000000 2 F 9.0 0.0001656 -0.0006964 0.0000000 3 H 1.0 -0.0006216 -0.0005158 0.0000000 4 H 1.0 -0.0008144 0.0009494 0.0000000 MAXIMUM GRADIENT = 0.0012704 RMS GRADIENT = 0.0006064 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000054071 PREDICTED ENERGY CHANGE WAS -0.0000039420 RATIO= 1.372 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.016847 RADIUS OF STEP TAKEN= 0.01685 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 5 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4092482239 -0.0131587321 0.0000000000 F 9.0 1.3394362898 0.0447492999 0.0000000000 H 1.0 -0.4894096967 0.1346916624 0.0000000000 H 1.0 1.7095131659 -0.8065222677 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4092482239 -0.0131587321 0.0000000000 F 9.0 1.3394362898 0.0447492999 0.0000000000 H 1.0 -0.4894096967 0.1346916624 0.0000000000 H 1.0 1.7095131659 -0.8065222677 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7492944 H 1 0.9316451 2 7.9244397 H 2 0.9282350 1 112.2893308 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7492944 * 0.9316451 * 3.2180892 2 F 2.7492944 * 0.0000000 1.8310563 * 0.9282350 * 3 H 0.9316451 * 1.8310563 * 0.0000000 2.3918916 * 4 H 3.2180892 0.9282350 * 2.3918916 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 7.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 7.4 SECONDS, CPU UTILIZATION IS 98.64% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 313925 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 100.54% -------------------------- 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 -200.054000422 -200.054000422 0.001806036 0.001303652 2 1 0 -200.054006534 -0.000006112 0.000568513 0.000301320 3 2 0 -200.054007129 -0.000000595 0.000206739 0.000051326 4 3 0 -200.054007160 -0.000000031 0.000082958 0.000018624 5 4 0 -200.054007164 -0.000000004 0.000012401 0.000008422 6 5 0 -200.054007164 0.000000000 0.000005138 0.000001584 7 6 0 -200.054007164 0.000000000 0.000000997 0.000000207 8 7 0 -200.054007164 0.000000000 0.000000142 0.000000067 ----------------- 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 -200.0540071643 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 98.57% ---------------- ---------------------------------------------------- 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)= -200.0540071643 E(1)= 0.0 E(2)= -0.3854747705 E(MP2)= -200.4394819348 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 7.9 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.0 SECONDS, CPU UTILIZATION IS 99.12% ..... 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 = 8.2 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 98.32% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.28% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 8.3 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.3 SECONDS, CPU UTILIZATION IS 99.40% ...... 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 100.46% NSERCH= 5 ENERGY= -200.4394819 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0009764 0.0001643 0.0000000 2 F 9.0 0.0004320 -0.0012875 0.0000000 3 H 1.0 -0.0004463 -0.0003449 0.0000000 4 H 1.0 -0.0009622 0.0014681 0.0000000 MAXIMUM GRADIENT = 0.0014681 RMS GRADIENT = 0.0007202 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000107232 PREDICTED ENERGY CHANGE WAS -0.0000063367 RATIO= 1.692 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.048080 RADIUS OF STEP TAKEN= 0.04808 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 6 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4183373253 -0.0171051650 0.0000000000 F 9.0 1.3457535885 0.0392041702 0.0000000000 H 1.0 -0.5006557383 0.1468695625 0.0000000000 H 1.0 1.7235310101 -0.8092086051 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4183373253 -0.0171051650 0.0000000000 F 9.0 1.3457535885 0.0392041702 0.0000000000 H 1.0 -0.5006557383 0.1468695625 0.0000000000 H 1.0 1.7235310101 -0.8092086051 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7646644 H 1 0.9322163 2 8.9638514 H 2 0.9287196 1 112.8351853 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7646644 * 0.9322163 * 3.2401797 2 F 2.7646644 * 0.0000000 1.8495457 * 0.9287196 * 3 H 0.9322163 * 1.8495457 * 0.0000000 2.4209693 * 4 H 3.2401797 0.9287196 * 2.4209693 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 8.7 ( 0.1 MIN) TOTAL WALL CLOCK TIME= 8.6 SECONDS, CPU UTILIZATION IS 100.46% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312428 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 98.55% -------------------------- 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 -200.053951312 -200.053951312 0.005004424 0.003628272 2 1 0 -200.053998356 -0.000047044 0.001581296 0.000843653 3 2 0 -200.054003007 -0.000004650 0.000576018 0.000142054 4 3 0 -200.054003245 -0.000000238 0.000226620 0.000051915 5 4 0 -200.054003275 -0.000000031 0.000028927 0.000022632 6 5 0 -200.054003278 -0.000000003 0.000015301 0.000005174 7 6 0 -200.054003278 0.000000000 0.000002897 0.000000640 8 7 0 -200.054003278 0.000000000 0.000000402 0.000000197 9 8 0 -200.054003278 0.000000000 0.000000140 0.000000093 ----------------- 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 -200.0540032780 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.18 TOTAL CPU TIME = 9.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.0 SECONDS, CPU UTILIZATION IS 100.56% ---------------- ---------------------------------------------------- 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)= -200.0540032780 E(1)= 0.0 E(2)= -0.3854962610 E(MP2)= -200.4394995390 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.37 TOTAL CPU TIME = 9.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.3 SECONDS, CPU UTILIZATION IS 101.08% ..... 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 = 9.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 100.31% ..... 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 101.15% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 9.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 9.6 SECONDS, CPU UTILIZATION IS 101.25% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 10.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 99.02% NSERCH= 6 ENERGY= -200.4394995 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000088 -0.0001455 0.0000000 2 F 9.0 0.0002927 -0.0009103 0.0000000 3 H 1.0 0.0002027 0.0001582 0.0000000 4 H 1.0 -0.0005042 0.0008975 0.0000000 MAXIMUM GRADIENT = 0.0009103 RMS GRADIENT = 0.0004145 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000176041 PREDICTED ENERGY CHANGE WAS -0.0000153699 RATIO= 1.145 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.008491 RADIUS OF STEP TAKEN= 0.00849 CURRENT TRUST RADIUS= 0.06800 1NSERCH= 7 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4199773326 -0.0175360826 0.0000000000 F 9.0 1.3468789354 0.0385294966 0.0000000000 H 1.0 -0.5028174168 0.1486768717 0.0000000000 H 1.0 1.7262073491 -0.8099103231 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4199773326 -0.0175360826 0.0000000000 F 9.0 1.3468789354 0.0385294966 0.0000000000 H 1.0 -0.5028174168 0.1486768717 0.0000000000 H 1.0 1.7262073491 -0.8099103231 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7674242 H 1 0.9320993 2 9.1111416 H 2 0.9293762 1 112.9280689 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7674242 * 0.9320993 * 3.2444314 2 F 2.7674242 * 0.0000000 1.8529730 * 0.9293762 * 3 H 0.9320993 * 1.8529730 * 0.0000000 2.4264049 * 4 H 3.2444314 0.9293762 * 2.4264049 * 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 99.02% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312185 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 10.3 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.2 SECONDS, CPU UTILIZATION IS 100.39% -------------------------- 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 -200.053979022 -200.053979022 0.000719028 0.000509120 2 1 0 -200.053980235 -0.000001213 0.000229221 0.000118779 3 2 0 -200.053980343 -0.000000108 0.000086551 0.000032496 4 3 0 -200.053980352 -0.000000009 0.000022977 0.000013218 5 4 0 -200.053980354 -0.000000002 0.000004361 0.000002186 6 5 0 -200.053980354 0.000000000 0.000001081 0.000000529 7 6 0 -200.053980354 0.000000000 0.000000607 0.000000167 ----------------- 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 -200.0539803538 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.15 TOTAL CPU TIME = 10.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.6 SECONDS, CPU UTILIZATION IS 98.77% ---------------- ---------------------------------------------------- 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)= -200.0539803538 E(1)= 0.0 E(2)= -0.3855205233 E(MP2)= -200.4395008771 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 10.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 10.9 SECONDS, CPU UTILIZATION IS 99.08% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.27 TOTAL CPU TIME = 11.0 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 98.66% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.06 TOTAL CPU TIME = 11.1 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.2 SECONDS, CPU UTILIZATION IS 99.20% ..... 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 99.29% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 11.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.5 SECONDS, CPU UTILIZATION IS 100.17% NSERCH= 7 ENERGY= -200.4395009 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000785 -0.0001525 0.0000000 2 F 9.0 0.0000073 -0.0002409 0.0000000 3 H 1.0 0.0000765 0.0001927 0.0000000 4 H 1.0 -0.0001623 0.0002007 0.0000000 MAXIMUM GRADIENT = 0.0002409 RMS GRADIENT = 0.0001282 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013381 PREDICTED ENERGY CHANGE WAS -0.0000010769 RATIO= 1.243 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002113 RADIUS OF STEP TAKEN= 0.00211 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 8 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4204982820 -0.0173176597 0.0000000000 F 9.0 1.3472402148 0.0385226461 0.0000000000 H 1.0 -0.5033514962 0.1486470938 0.0000000000 H 1.0 1.7269010984 -0.8100921177 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4204982820 -0.0173176597 0.0000000000 F 9.0 1.3472402148 0.0385226461 0.0000000000 H 1.0 -0.5033514962 0.1486470938 0.0000000000 H 1.0 1.7269010984 -0.8100921177 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7683017 H 1 0.9320421 2 9.1013038 H 2 0.9296717 1 112.9474054 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7683017 * 0.9320421 * 3.2457070 2 F 2.7683017 * 0.0000000 1.8538654 * 0.9296717 * 3 H 0.9320421 * 1.8538654 * 0.0000000 2.4275929 * 4 H 3.2457070 0.9296717 * 2.4275929 * 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 100.26% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 312108 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 11.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 11.8 SECONDS, CPU UTILIZATION IS 98.82% -------------------------- 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 -200.053968148 -200.053968148 0.000128077 0.000081720 2 1 0 -200.053968202 -0.000000054 0.000029770 0.000019195 3 2 0 -200.053968206 -0.000000004 0.000010014 0.000010507 4 3 0 -200.053968207 -0.000000001 0.000003115 0.000001430 5 4 0 -200.053968207 0.000000000 0.000001364 0.000000438 6 5 0 -200.053968207 0.000000000 0.000000258 0.000000096 ----------------- 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 -200.0539682066 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.12 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)= -200.0539682066 E(1)= 0.0 E(2)= -0.3855330807 E(MP2)= -200.4395012873 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 12.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.2 SECONDS, CPU UTILIZATION IS 100.16% ..... 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 = 12.4 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 99.68% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 12.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 12.5 SECONDS, CPU UTILIZATION IS 100.24% ..... 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 100.32% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 12.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 98.63% NSERCH= 8 ENERGY= -200.4395013 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001237 -0.0001410 0.0000000 2 F 9.0 -0.0001131 0.0000703 0.0000000 3 H 1.0 0.0000123 0.0001808 0.0000000 4 H 1.0 -0.0000229 -0.0001100 0.0000000 MAXIMUM GRADIENT = 0.0001808 RMS GRADIENT = 0.0000905 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004101 PREDICTED ENERGY CHANGE WAS -0.0000002510 RATIO= 1.634 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003782 RADIUS OF STEP TAKEN= 0.00378 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 9 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214475079 -0.0165485501 0.0000000000 F 9.0 1.3479123773 0.0385918314 0.0000000000 H 1.0 -0.5040809996 0.1479451808 0.0000000000 H 1.0 1.7279076654 -0.8102284996 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4214475079 -0.0165485501 0.0000000000 F 9.0 1.3479123773 0.0385918314 0.0000000000 H 1.0 -0.5040809996 0.1479451808 0.0000000000 H 1.0 1.7279076654 -0.8102284996 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7699088 H 1 0.9319976 2 9.0250622 H 2 0.9299959 1 112.9761909 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7699088 * 0.9319976 * 3.2478248 2 F 2.7699088 * 0.0000000 1.8552190 * 0.9299959 * 3 H 0.9319976 * 1.8552190 * 0.0000000 2.4289648 * 4 H 3.2478248 0.9299959 * 2.4289648 * 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 98.63% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311979 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 99.77% -------------------------- 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 -200.053953223 -200.053953223 0.000456689 0.000339120 2 1 0 -200.053953582 -0.000000360 0.000149380 0.000078261 3 2 0 -200.053953616 -0.000000034 0.000054037 0.000018615 4 3 0 -200.053953619 -0.000000003 0.000011797 0.000007983 5 4 0 -200.053953619 0.000000000 0.000002862 0.000001403 6 5 0 -200.053953620 0.000000000 0.000000695 0.000000369 7 6 0 -200.053953620 0.000000000 0.000000337 0.000000098 ----------------- 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 -200.0539536195 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 13.2 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.1 SECONDS, CPU UTILIZATION IS 100.84% ---------------- ---------------------------------------------------- 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)= -200.0539536195 E(1)= 0.0 E(2)= -0.3855482994 E(MP2)= -200.4395019189 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 13.6 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 98.76% ..... 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 = 13.8 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 13.8 SECONDS, CPU UTILIZATION IS 100.58% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 13.9 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.1 SECONDS, CPU UTILIZATION IS 98.86% ..... 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 98.93% ...... 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 99.65% NSERCH= 9 ENERGY= -200.4395019 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001420 -0.0001222 0.0000000 2 F 9.0 -0.0002227 0.0004232 0.0000000 3 H 1.0 -0.0000405 0.0001519 0.0000000 4 H 1.0 0.0001212 -0.0004530 0.0000000 MAXIMUM GRADIENT = 0.0004530 RMS GRADIENT = 0.0002058 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006317 PREDICTED ENERGY CHANGE WAS -0.0000004167 RATIO= 1.516 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.007335 RADIUS OF STEP TAKEN= 0.00734 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 10 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4232215894 -0.0148349100 0.0000000000 F 9.0 1.3491554590 0.0386421449 0.0000000000 H 1.0 -0.5052635076 0.1461844047 0.0000000000 H 1.0 1.7296211732 -0.8102316771 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4232215894 -0.0148349100 0.0000000000 F 9.0 1.3491554590 0.0386421449 0.0000000000 H 1.0 -0.5052635076 0.1461844047 0.0000000000 H 1.0 1.7296211732 -0.8102316771 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7728928 H 1 0.9319733 2 8.8439994 H 2 0.9302370 1 113.0368937 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7728928 * 0.9319733 * 3.2516263 2 F 2.7728928 * 0.0000000 1.8575347 * 0.9302370 * 3 H 0.9319733 * 1.8575347 * 0.0000000 2.4309342 * 4 H 3.2516263 0.9302370 * 2.4309342 * 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 99.65% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311702 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.14 TOTAL CPU TIME = 14.5 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.4 SECONDS, CPU UTILIZATION IS 100.62% -------------------------- 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 -200.053940821 -200.053940821 0.001089071 0.000801658 2 1 0 -200.053942591 -0.000001769 0.000350076 0.000185331 3 2 0 -200.053942768 -0.000000177 0.000123217 0.000034288 4 3 0 -200.053942778 -0.000000010 0.000042088 0.000014124 5 4 0 -200.053942779 -0.000000002 0.000005577 0.000002182 6 5 0 -200.053942779 0.000000000 0.000002385 0.000000852 7 6 0 -200.053942779 0.000000000 0.000000309 0.000000131 8 7 0 -200.053942779 0.000000000 0.000000066 0.000000075 ----------------- 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 -200.0539427795 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 14.7 ( 0.2 MIN) TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 99.59% ---------------- ---------------------------------------------------- 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)= -200.0539427795 E(1)= 0.0 E(2)= -0.3855601702 E(MP2)= -200.4395029497 ..... 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 99.87% ..... 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 = 15.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 99.41% ..... 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 99.93% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 15.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.4 SECONDS, CPU UTILIZATION IS 100.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.57% NSERCH= 10 ENERGY= -200.4395029 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0001121 -0.0000932 0.0000000 2 F 9.0 -0.0002548 0.0007097 0.0000000 3 H 1.0 -0.0000728 0.0000986 0.0000000 4 H 1.0 0.0002155 -0.0007152 0.0000000 MAXIMUM GRADIENT = 0.0007152 RMS GRADIENT = 0.0003113 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010308 PREDICTED ENERGY CHANGE WAS -0.0000006873 RATIO= 1.500 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.009409 RADIUS OF STEP TAKEN= 0.00941 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 11 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4254151945 -0.0124931452 0.0000000000 F 9.0 1.3505944119 0.0385123918 0.0000000000 H 1.0 -0.5066114896 0.1437138875 0.0000000000 H 1.0 1.7317238073 -0.8099731716 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4254151945 -0.0124931452 0.0000000000 F 9.0 1.3505944119 0.0385123918 0.0000000000 H 1.0 -0.5066114896 0.1437138875 0.0000000000 H 1.0 1.7317238073 -0.8099731716 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7764781 H 1 0.9319876 2 8.5960594 H 2 0.9301545 1 113.1364199 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7764781 * 0.9319876 * 3.2563017 2 F 2.7764781 * 0.0000000 1.8601831 * 0.9301545 * 3 H 0.9319876 * 1.8601831 * 0.0000000 2.4330359 * 4 H 3.2563017 0.9301545 * 2.4330359 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 15.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 15.7 SECONDS, CPU UTILIZATION IS 100.57% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311336 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 15.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 99.56% -------------------------- 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 -200.053944155 -200.053944155 0.001514981 0.001110495 2 1 0 -200.053947528 -0.000003373 0.000484058 0.000256839 3 2 0 -200.053947867 -0.000000339 0.000167079 0.000044192 4 3 0 -200.053947884 -0.000000017 0.000066761 0.000015771 5 4 0 -200.053947886 -0.000000002 0.000011272 0.000005118 6 5 0 -200.053947886 0.000000000 0.000004134 0.000001393 7 6 0 -200.053947886 0.000000000 0.000000770 0.000000180 8 7 0 -200.053947886 0.000000000 0.000000034 0.000000027 ----------------- 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 -200.0539478864 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 16.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.0 SECONDS, CPU UTILIZATION IS 100.56% ---------------- ---------------------------------------------------- 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)= -200.0539478864 E(1)= 0.0 E(2)= -0.3855561228 E(MP2)= -200.4395040092 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 16.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.3 SECONDS, CPU UTILIZATION IS 100.74% ..... 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 = 16.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 16.6 SECONDS, CPU UTILIZATION IS 100.36% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 98.94% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 16.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.0 SECONDS, CPU UTILIZATION IS 99.00% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 17.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 99.54% NSERCH= 11 ENERGY= -200.4395040 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000283 -0.0000634 0.0000000 2 F 9.0 -0.0001225 0.0006719 0.0000000 3 H 1.0 -0.0000606 0.0000372 0.0000000 4 H 1.0 0.0001547 -0.0006457 0.0000000 MAXIMUM GRADIENT = 0.0006719 RMS GRADIENT = 0.0002765 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010595 PREDICTED ENERGY CHANGE WAS -0.0000007562 RATIO= 1.401 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.006799 RADIUS OF STEP TAKEN= 0.00680 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 12 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4269011594 -0.0107074749 0.0000000000 F 9.0 1.3513461661 0.0381611654 0.0000000000 H 1.0 -0.5074690765 0.1418648784 0.0000000000 H 1.0 1.7333156049 -0.8095586064 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4269011594 -0.0107074749 0.0000000000 F 9.0 1.3513461661 0.0381611654 0.0000000000 H 1.0 -0.5074690765 0.1418648784 0.0000000000 H 1.0 1.7333156049 -0.8095586064 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7786771 H 1 0.9320052 2 8.4142028 H 2 0.9298008 1 113.2478780 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7786771 * 0.9320052 * 3.2596216 2 F 2.7786771 * 0.0000000 1.8617058 * 0.9298008 * 3 H 0.9320052 * 1.8617058 * 0.0000000 2.4344040 * 4 H 3.2596216 0.9298008 * 2.4344040 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 17.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 SECONDS, CPU UTILIZATION IS 99.54% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 311037 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 17.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.3 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 -200.053965404 -200.053965404 0.001146397 0.000838263 2 1 0 -200.053967473 -0.000002069 0.000363995 0.000193638 3 2 0 -200.053967676 -0.000000203 0.000126834 0.000032895 4 3 0 -200.053967687 -0.000000010 0.000051618 0.000011906 5 4 0 -200.053967688 -0.000000001 0.000009365 0.000003751 6 5 0 -200.053967688 0.000000000 0.000003229 0.000001051 7 6 0 -200.053967688 0.000000000 0.000000580 0.000000136 8 7 0 -200.053967688 0.000000000 0.000000036 0.000000015 ----------------- 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 -200.0539676882 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 17.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.6 SECONDS, CPU UTILIZATION IS 99.55% ---------------- ---------------------------------------------------- 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)= -200.0539676882 E(1)= 0.0 E(2)= -0.3855369964 E(MP2)= -200.4395046846 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 17.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 17.9 SECONDS, CPU UTILIZATION IS 99.72% ..... 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 = 18.1 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.34% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.78% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 18.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.2 SECONDS, CPU UTILIZATION IS 99.84% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 100.38% NSERCH= 12 ENERGY= -200.4395047 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000342 -0.0000449 0.0000000 2 F 9.0 0.0000953 0.0003361 0.0000000 3 H 1.0 -0.0000393 -0.0000011 0.0000000 4 H 1.0 -0.0000218 -0.0002901 0.0000000 MAXIMUM GRADIENT = 0.0003361 RMS GRADIENT = 0.0001327 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006754 PREDICTED ENERGY CHANGE WAS -0.0000004928 RATIO= 1.371 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.003866 RADIUS OF STEP TAKEN= 0.00387 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 13 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4275974515 -0.0096698741 0.0000000000 F 9.0 1.3513216772 0.0376959968 0.0000000000 H 1.0 -0.5078296136 0.1408914040 0.0000000000 H 1.0 1.7343969230 -0.8091575643 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4275974515 -0.0096698741 0.0000000000 F 9.0 1.3513216772 0.0376959968 0.0000000000 H 1.0 -0.5078296136 0.1408914040 0.0000000000 H 1.0 1.7343969230 -0.8091575643 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7793228 H 1 0.9320094 2 8.3200780 H 2 0.9294663 1 113.3631806 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7793228 * 0.9320094 * 3.2615010 2 F 2.7793228 * 0.0000000 1.8620131 * 0.9294663 * 3 H 0.9320094 * 1.8620131 * 0.0000000 2.4351946 * 4 H 3.2615010 0.9294663 * 2.4351946 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 18.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.6 SECONDS, CPU UTILIZATION IS 100.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310928 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 18.8 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 99.47% -------------------------- 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 -200.053986053 -200.053986053 0.000635653 0.000463687 2 1 0 -200.053986911 -0.000000858 0.000200931 0.000106678 3 2 0 -200.053986992 -0.000000082 0.000071096 0.000018538 4 3 0 -200.053986996 -0.000000004 0.000026417 0.000009036 5 4 0 -200.053986997 -0.000000001 0.000004550 0.000001409 6 5 0 -200.053986997 0.000000000 0.000001677 0.000000512 7 6 0 -200.053986997 0.000000000 0.000000254 0.000000070 ----------------- 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 -200.0539869974 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 18.9 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 18.9 SECONDS, CPU UTILIZATION IS 100.21% ---------------- ---------------------------------------------------- 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)= -200.0539869974 E(1)= 0.0 E(2)= -0.3855181311 E(MP2)= -200.4395051285 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 19.3 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.2 SECONDS, CPU UTILIZATION IS 100.42% ..... 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 = 19.5 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 100.10% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 100.46% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 19.6 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 19.5 SECONDS, CPU UTILIZATION IS 100.56% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 99.40% NSERCH= 13 ENERGY= -200.4395051 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000537 -0.0000376 0.0000000 2 F 9.0 0.0002603 -0.0000019 0.0000000 3 H 1.0 -0.0000294 -0.0000134 0.0000000 4 H 1.0 -0.0001772 0.0000528 0.0000000 MAXIMUM GRADIENT = 0.0002603 RMS GRADIENT = 0.0000946 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004438 PREDICTED ENERGY CHANGE WAS -0.0000002892 RATIO= 1.535 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.005287 RADIUS OF STEP TAKEN= 0.00529 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 14 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4283300239 -0.0083388225 0.0000000000 F 9.0 1.3507096440 0.0368778276 0.0000000000 H 1.0 -0.5081555828 0.1397846089 0.0000000000 H 1.0 1.7360674978 -0.8085636514 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4283300239 -0.0083388225 0.0000000000 F 9.0 1.3507096440 0.0368778276 0.0000000000 H 1.0 -0.5081555828 0.1397846089 0.0000000000 H 1.0 1.7360674978 -0.8085636514 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7794075 H 1 0.9320201 2 8.2124829 H 2 0.9291243 1 113.5716597 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7794075 * 0.9320201 * 3.2640116 2 F 2.7794075 * 0.0000000 1.8617115 * 0.9291243 * 3 H 0.9320201 * 1.8617115 * 0.0000000 2.4363706 * 4 H 3.2640116 0.9291243 * 2.4363706 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 20.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 99.40% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310768 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 20.2 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.2 SECONDS, CPU UTILIZATION IS 100.15% -------------------------- 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 -200.054004754 -200.054004754 0.000813444 0.000562626 2 1 0 -200.054006580 -0.000001827 0.000245554 0.000132548 3 2 0 -200.054006755 -0.000000174 0.000084357 0.000021799 4 3 0 -200.054006764 -0.000000009 0.000037333 0.000013262 5 4 0 -200.054006766 -0.000000002 0.000006999 0.000002891 6 5 0 -200.054006766 0.000000000 0.000002310 0.000000633 7 6 0 -200.054006766 0.000000000 0.000000406 0.000000117 8 7 0 -200.054006766 0.000000000 0.000000062 0.000000063 ----------------- 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 -200.0540067657 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 20.4 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.5 SECONDS, CPU UTILIZATION IS 99.37% ---------------- ---------------------------------------------------- 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)= -200.0540067657 E(1)= 0.0 E(2)= -0.3854989581 E(MP2)= -200.4395057238 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 20.7 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 20.8 SECONDS, CPU UTILIZATION IS 99.57% ..... 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 = 21.0 ( 0.3 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 99.29% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 99.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 21.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.1 SECONDS, CPU UTILIZATION IS 99.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.4 SECONDS, CPU UTILIZATION IS 100.09% NSERCH= 14 ENERGY= -200.4395057 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0000713 -0.0000345 0.0000000 2 F 9.0 0.0004071 -0.0003568 0.0000000 3 H 1.0 -0.0000084 -0.0000146 0.0000000 4 H 1.0 -0.0003275 0.0004059 0.0000000 MAXIMUM GRADIENT = 0.0004071 RMS GRADIENT = 0.0002183 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005954 PREDICTED ENERGY CHANGE WAS -0.0000003862 RATIO= 1.542 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.011606 RADIUS OF STEP TAKEN= 0.01161 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 15 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4297980257 -0.0055341863 0.0000000000 F 9.0 1.3489693952 0.0350921605 0.0000000000 H 1.0 -0.5088021851 0.1375889053 0.0000000000 H 1.0 1.7399223506 -0.8073869169 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4297980257 -0.0055341863 0.0000000000 F 9.0 1.3489693952 0.0350921605 0.0000000000 H 1.0 -0.5088021851 0.1375889053 0.0000000000 H 1.0 1.7399223506 -0.8073869169 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7790644 H 1 0.9320502 2 7.9955123 H 2 0.9287708 1 114.0560671 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7790644 * 0.9320502 * 3.2695711 2 F 2.7790644 * 0.0000000 1.8605969 * 0.9287708 * 3 H 0.9320502 * 1.8605969 * 0.0000000 2.4392092 * 4 H 3.2695711 0.9287708 * 2.4392092 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 21.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.4 SECONDS, CPU UTILIZATION IS 100.09% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 310451 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.16 TOTAL CPU TIME = 21.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 99.36% -------------------------- 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 -200.054017511 -200.054017511 0.001857163 0.001311185 2 1 0 -200.054026430 -0.000008919 0.000565836 0.000315037 3 2 0 -200.054027287 -0.000000857 0.000191799 0.000049239 4 3 0 -200.054027331 -0.000000044 0.000088165 0.000023543 5 4 0 -200.054027338 -0.000000006 0.000012746 0.000009731 6 5 0 -200.054027338 -0.000000001 0.000005159 0.000001721 7 6 0 -200.054027338 0.000000000 0.000001148 0.000000240 8 7 0 -200.054027338 0.000000000 0.000000110 0.000000068 ----------------- 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 -200.0540273384 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.16 TOTAL CPU TIME = 21.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 21.8 SECONDS, CPU UTILIZATION IS 100.09% ---------------- ---------------------------------------------------- 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)= -200.0540273384 E(1)= 0.0 E(2)= -0.3854795772 E(MP2)= -200.4395069156 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 22.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 98.84% ..... 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 = 22.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.4 SECONDS, CPU UTILIZATION IS 100.00% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.7 SECONDS, CPU UTILIZATION IS 98.90% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 22.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 22.7 SECONDS, CPU UTILIZATION IS 98.94% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 22.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 99.39% NSERCH= 15 ENERGY= -200.4395069 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001063 -0.0000327 0.0000000 2 F 9.0 0.0005297 -0.0007322 0.0000000 3 H 1.0 0.0000441 -0.0000057 0.0000000 4 H 1.0 -0.0004674 0.0007706 0.0000000 MAXIMUM GRADIENT = 0.0007706 RMS GRADIENT = 0.0003701 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000011918 PREDICTED ENERGY CHANGE WAS -0.0000007660 RATIO= 1.556 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.021460 RADIUS OF STEP TAKEN= 0.02146 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 16 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4325085620 -0.0004449689 0.0000000000 F 9.0 1.3456294943 0.0319178189 0.0000000000 H 1.0 -0.5101110610 0.1337350432 0.0000000000 H 1.0 1.7472816638 -0.8054479306 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4325085620 -0.0004449689 0.0000000000 F 9.0 1.3456294943 0.0319178189 0.0000000000 H 1.0 -0.5101110610 0.1337350432 0.0000000000 H 1.0 1.7472816638 -0.8054479306 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7783265 H 1 0.9321059 2 7.6092762 H 2 0.9287119 1 114.9578305 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7783265 * 0.9321059 * 3.2801060 2 F 2.7783265 * 0.0000000 1.8585316 * 0.9287119 * 3 H 0.9321059 * 1.8585316 * 0.0000000 2.4449717 * 4 H 3.2801060 0.9287119 * 2.4449717 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 22.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 99.39% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 309908 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 23.1 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.0 SECONDS, CPU UTILIZATION IS 100.04% -------------------------- 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 -200.053998464 -200.053998464 0.003378724 0.002460095 2 1 0 -200.054028566 -0.000030102 0.001038446 0.000591736 3 2 0 -200.054031469 -0.000002902 0.000359775 0.000091048 4 3 0 -200.054031615 -0.000000146 0.000146645 0.000032101 5 4 0 -200.054031635 -0.000000021 0.000015482 0.000010983 6 5 0 -200.054031636 -0.000000001 0.000007702 0.000005513 7 6 0 -200.054031636 0.000000000 0.000002162 0.000000552 8 7 0 -200.054031636 0.000000000 0.000000361 0.000000112 9 8 0 -200.054031636 0.000000000 0.000000070 0.000000028 ----------------- 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 -200.0540316364 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 23.2 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.4 SECONDS, CPU UTILIZATION IS 99.40% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0540316364 E(1)= 0.0 E(2)= -0.3854770624 E(MP2)= -200.4395086988 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 23.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 23.7 SECONDS, CPU UTILIZATION IS 99.58% ..... SOLVING CPHF IN THE AO BASIS ..... ..... INITIATING DIIS PROCEDURE ..... ..... 12 UMP2 DIIS ITERATIONS CARRIED OUT ..... ..... DONE WITH MP2 CPHF AND DENSITY ..... STEP CPU TIME = 0.25 TOTAL CPU TIME = 23.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 99.29% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 99.62% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 23.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.0 SECONDS, CPU UTILIZATION IS 99.67% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.3 SECONDS, CPU UTILIZATION IS 100.08% NSERCH= 16 ENERGY= -200.4395087 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001683 -0.0000304 0.0000000 2 F 9.0 0.0004713 -0.0008128 0.0000000 3 H 1.0 0.0001386 0.0000150 0.0000000 4 H 1.0 -0.0004416 0.0008282 0.0000000 MAXIMUM GRADIENT = 0.0008282 RMS GRADIENT = 0.0003886 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000017832 PREDICTED ENERGY CHANGE WAS -0.0000012324 RATIO= 1.447 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.017695 RADIUS OF STEP TAKEN= 0.01770 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 17 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4347086715 0.0036712891 0.0000000000 F 9.0 1.3428213444 0.0293943015 0.0000000000 H 1.0 -0.5113531509 0.1307288458 0.0000000000 H 1.0 1.7535320131 -0.8040344740 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4347086715 0.0036712891 0.0000000000 F 9.0 1.3428213444 0.0293943015 0.0000000000 H 1.0 -0.5113531509 0.1307288458 0.0000000000 H 1.0 1.7535320131 -0.8040344740 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7776491 H 1 0.9320564 2 7.3043260 H 2 0.9291323 1 115.7033029 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7776491 * 0.9320564 * 3.2889614 2 F 2.7776491 * 0.0000000 1.8569415 * 0.9291323 * 3 H 0.9320564 * 1.8569415 * 0.0000000 2.4502015 * 4 H 3.2889614 0.9291323 * 2.4502015 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 24.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.3 SECONDS, CPU UTILIZATION IS 100.08% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 309330 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 24.5 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 99.39% -------------------------- 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 -200.053991615 -200.053991615 0.002719058 0.002043389 2 1 0 -200.054011821 -0.000020206 0.000847756 0.000493513 3 2 0 -200.054013768 -0.000001947 0.000302236 0.000074822 4 3 0 -200.054013866 -0.000000098 0.000119197 0.000031548 5 4 0 -200.054013880 -0.000000014 0.000017797 0.000011768 6 5 0 -200.054013881 -0.000000001 0.000007688 0.000004594 7 6 0 -200.054013881 0.000000000 0.000001759 0.000000447 8 7 0 -200.054013881 0.000000000 0.000000282 0.000000091 ----------------- 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 -200.0540138812 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.17 TOTAL CPU TIME = 24.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 24.6 SECONDS, CPU UTILIZATION IS 100.08% ---------------- ---------------------------------------------------- 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)= -200.0540138812 E(1)= 0.0 E(2)= -0.3854957259 E(MP2)= -200.4395096071 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 25.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 98.93% ..... 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 = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.3 SECONDS, CPU UTILIZATION IS 99.96% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 25.3 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 98.98% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 25.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.6 SECONDS, CPU UTILIZATION IS 99.02% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.41 TOTAL CPU TIME = 25.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 99.38% NSERCH= 17 ENERGY= -200.4395096 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 -0.0001136 -0.0000149 0.0000000 2 F 9.0 0.0001847 -0.0004010 0.0000000 3 H 1.0 0.0001108 0.0000206 0.0000000 4 H 1.0 -0.0001818 0.0003953 0.0000000 MAXIMUM GRADIENT = 0.0004010 RMS GRADIENT = 0.0001849 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009083 PREDICTED ENERGY CHANGE WAS -0.0000007882 RATIO= 1.152 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.001023 RADIUS OF STEP TAKEN= 0.00102 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 18 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4344576271 0.0034740523 0.0000000000 F 9.0 1.3427785416 0.0296150060 0.0000000000 H 1.0 -0.5112547314 0.1308520737 0.0000000000 H 1.0 1.7532253520 -0.8041811695 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4344576271 0.0034740523 0.0000000000 F 9.0 1.3427785416 0.0296150060 0.0000000000 H 1.0 -0.5112547314 0.1308520737 0.0000000000 H 1.0 1.7532253520 -0.8041811695 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7773592 H 1 0.9319489 2 7.3164455 H 2 0.9293453 1 115.6700209 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7773592 * 0.9319489 * 3.2884084 2 F 2.7773592 * 0.0000000 1.8567952 * 0.9293453 * 3 H 0.9319489 * 1.8567952 * 0.0000000 2.4499300 * 4 H 3.2884084 0.9293453 * 2.4499300 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 25.8 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 99.38% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 309405 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 25.9 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 25.9 SECONDS, CPU UTILIZATION IS 99.96% -------------------------- 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 -200.054007686 -200.054007686 0.000147032 0.000085023 2 1 0 -200.054007743 -0.000000058 0.000042216 0.000019953 3 2 0 -200.054007748 -0.000000005 0.000014444 0.000007610 4 3 0 -200.054007748 -0.000000001 0.000004614 0.000002846 5 4 0 -200.054007749 0.000000000 0.000001344 0.000000637 6 5 0 -200.054007749 0.000000000 0.000000208 0.000000102 ----------------- 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 -200.0540077485 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.13 TOTAL CPU TIME = 26.0 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.2 SECONDS, CPU UTILIZATION IS 99.24% ---------------- ---------------------------------------------------- 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)= -200.0540077485 E(1)= 0.0 E(2)= -0.3855020050 E(MP2)= -200.4395097535 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.35 TOTAL CPU TIME = 26.4 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.6 SECONDS, CPU UTILIZATION IS 99.36% ..... 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 = 26.6 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 99.11% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 26.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 99.40% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 26.7 ( 0.4 MIN) TOTAL WALL CLOCK TIME= 26.9 SECONDS, CPU UTILIZATION IS 99.44% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.42 TOTAL CPU TIME = 27.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 99.82% NSERCH= 18 ENERGY= -200.4395098 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000104 0.0000013 0.0000000 2 F 9.0 0.0000752 -0.0001830 0.0000000 3 H 1.0 -0.0000091 0.0000038 0.0000000 4 H 1.0 -0.0000765 0.0001780 0.0000000 MAXIMUM GRADIENT = 0.0001830 RMS GRADIENT = 0.0000800 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001465 PREDICTED ENERGY CHANGE WAS -0.0000001046 RATIO= 1.400 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.002772 RADIUS OF STEP TAKEN= 0.00277 CURRENT TRUST RADIUS= 0.05000 1NSERCH= 19 COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4340469104 0.0029319312 0.0000000000 F 9.0 1.3430893916 0.0301678015 0.0000000000 H 1.0 -0.5109584569 0.1311317351 0.0000000000 H 1.0 1.7522075108 -0.8044715052 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4340469104 0.0029319312 0.0000000000 F 9.0 1.3430893916 0.0301678015 0.0000000000 H 1.0 -0.5109584569 0.1311317351 0.0000000000 H 1.0 1.7522075108 -0.8044715052 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7772699 H 1 0.9319482 2 7.3448491 H 2 0.9295162 1 115.5509804 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7772699 * 0.9319482 * 3.2869617 2 F 2.7772699 * 0.0000000 1.8567949 * 0.9295162 * 3 H 0.9319482 * 1.8567949 * 0.0000000 2.4489332 * 4 H 3.2869617 0.9295162 * 2.4489332 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 27.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.2 SECONDS, CPU UTILIZATION IS 99.82% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 309557 21 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.15 TOTAL CPU TIME = 27.3 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.20% -------------------------- 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 -200.053996829 -200.053996829 0.000466652 0.000324459 2 1 0 -200.053997263 -0.000000434 0.000141574 0.000078429 3 2 0 -200.053997304 -0.000000041 0.000047819 0.000012696 4 3 0 -200.053997306 -0.000000002 0.000022025 0.000007214 5 4 0 -200.053997307 0.000000000 0.000003038 0.000001355 6 5 0 -200.053997307 0.000000000 0.000000993 0.000000359 7 6 0 -200.053997307 0.000000000 0.000000163 0.000000063 ----------------- 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 -200.0539973069 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.14 TOTAL CPU TIME = 27.4 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.5 SECONDS, CPU UTILIZATION IS 99.71% ---------------- ---------------------------------------------------- RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS, AND S.P.WEBB ---------------- ---------------------------------------------------- RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -200.0539973069 E(1)= 0.0 E(2)= -0.3855124837 E(MP2)= -200.4395097906 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.36 TOTAL CPU TIME = 27.8 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 27.8 SECONDS, CPU UTILIZATION IS 99.86% ..... 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 = 28.0 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.2 SECONDS, CPU UTILIZATION IS 99.61% ..... DONE WITH MP2 2DM ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 28.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.2 SECONDS, CPU UTILIZATION IS 99.86% ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 28.1 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.2 SECONDS, CPU UTILIZATION IS 99.89% ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.43 TOTAL CPU TIME = 28.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 99.17% NSERCH= 19 ENERGY= -200.4395098 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 F 9.0 0.0000162 0.0000035 0.0000000 2 F 9.0 0.0000019 -0.0000033 0.0000000 3 H 1.0 -0.0000165 -0.0000040 0.0000000 4 H 1.0 -0.0000017 0.0000038 0.0000000 MAXIMUM GRADIENT = 0.0000165 RMS GRADIENT = 0.0000070 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4340469104 0.0029319312 0.0000000000 F 9.0 1.3430893916 0.0301678015 0.0000000000 H 1.0 -0.5109584569 0.1311317351 0.0000000000 H 1.0 1.7522075108 -0.8044715052 0.0000000000 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ F 9.0 -1.4340469104 0.0029319312 0.0000000000 F 9.0 1.3430893916 0.0301678015 0.0000000000 H 1.0 -0.5109584569 0.1311317351 0.0000000000 H 1.0 1.7522075108 -0.8044715052 0.0000000000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS F F 1 2.7772699 H 1 0.9319482 2 7.3448491 H 2 0.9295162 1 115.5509804 3 180.0000000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ F F H H 1 F 0.0000000 2.7772699 * 0.9319482 * 3.2869617 2 F 2.7772699 * 0.0000000 1.8567949 * 0.9295162 * 3 H 0.9319482 * 1.8567949 * 0.0000000 2.4489332 * 4 H 3.2869617 0.9295162 * 2.4489332 * 0.0000000 * ... 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2.881491 -0.327573 11 F 1 X 1.432481 0.000000 0.504043 1.473142 -0.782311 12 F 1 Y -0.214549 0.000000 1.070296 -0.051197 0.192260 13 F 1 Z 0.000000 -1.149150 0.000000 0.000000 0.000000 14 F 1 XX -0.091260 0.000000 0.014184 0.053572 -0.037397 15 F 1 YY -0.079400 0.000000 0.015727 0.071934 -0.079511 16 F 1 ZZ -0.078943 0.000000 0.017923 0.071313 -0.078642 17 F 1 XY -0.001356 0.000000 -0.012380 0.002497 -0.001337 18 F 1 XZ 0.000000 0.009147 0.000000 0.000000 0.000000 19 F 1 YZ 0.000000 0.000658 0.000000 0.000000 0.000000 20 F 2 S 0.011082 0.000000 -0.023890 -0.022166 0.054053 21 F 2 S 0.025995 0.000000 0.039459 0.058833 0.144056 22 F 2 X 0.066653 0.000000 0.001174 -0.169748 0.002748 23 F 2 Y -0.081387 0.000000 -0.026991 0.021087 -0.012809 24 F 2 Z 0.000000 -0.103196 0.000000 0.000000 0.000000 25 F 2 S -0.184904 0.000000 0.223291 0.143222 -1.085521 26 F 2 X 0.119961 0.000000 -0.021632 -0.275793 0.252052 27 F 2 Y -0.190627 0.000000 0.000291 0.037285 -0.103971 28 F 2 Z 0.000000 -0.258012 0.000000 0.000000 0.000000 29 F 2 S 1.206142 0.000000 1.713742 -1.042542 2.527063 30 F 2 X -0.000622 0.000000 0.780202 0.049800 -1.214733 31 F 2 Y -0.289826 0.000000 -1.635925 0.745771 -0.316052 32 F 2 Z 0.000000 0.766442 0.000000 0.000000 0.000000 33 F 2 XX 0.022929 0.000000 -0.004925 -0.012293 0.078088 34 F 2 YY 0.029256 0.000000 -0.020748 0.006631 0.134167 35 F 2 ZZ 0.023946 0.000000 -0.000126 0.003534 0.124506 36 F 2 XY 0.000709 0.000000 0.006583 0.008076 -0.001009 37 F 2 XZ 0.000000 0.007362 0.000000 0.000000 0.000000 38 F 2 YZ 0.000000 0.001637 0.000000 0.000000 0.000000 39 H 3 S -0.012403 0.000000 -0.031055 -0.187595 -0.138607 40 H 3 S -1.479014 0.000000 -0.833283 -3.178256 -1.756630 41 H 3 X -0.000640 0.000000 0.001376 -0.001244 0.012593 42 H 3 Y -0.003250 0.000000 -0.001384 0.000898 0.001233 43 H 3 Z 0.000000 -0.004624 0.000000 0.000000 0.000000 44 H 4 S -0.068739 0.000000 -0.083397 0.030273 -0.019726 45 H 4 S -1.202176 0.000000 -2.428460 1.169225 -0.920698 46 H 4 X -0.000178 0.000000 0.000352 -0.004997 -0.012532 47 H 4 Y -0.008037 0.000000 0.003799 0.003270 -0.028251 48 H 4 Z 0.000000 0.009068 0.000000 0.000000 0.000000 ------------------------------------------------- SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION ------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -339.7570939537 TWO ELECTRON ENERGY = 109.4198781474 NUCLEAR REPULSION ENERGY = 29.8977060157 ------------------ TOTAL ENERGY = -200.4395097906 ELECTRON-ELECTRON POTENTIAL ENERGY = 109.4198781474 NUCLEUS-ELECTRON POTENTIAL ENERGY = -539.1271388393 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.8977060157 ------------------ TOTAL POTENTIAL ENERGY = -399.8095546762 TOTAL KINETIC ENERGY = 199.3700448856 VIRIAL RATIO (V/T) = 2.0053642206 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -120.1463144918 BARE H ENERGY= -339.7570939537 ELECTRONIC ENERGY = -229.9517042227 KINETIC ENERGY= 199.3700448856 N-N REPULSION= 29.8977060157 TOTAL ENERGY= -200.0539982070 SIGMA PART(1+2)= -207.9650463347 (K,V1,2)= 186.8637812633 -485.2893011933 90.4604735953 PI PART(1+2)= -21.9866578881 (K,V1,2)= 12.5062636224 -53.8378376461 19.3449161356 SIGMA SKELETON, ERROR= -178.0673403189 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 0.005367 1.868279 0.063676 2 2.000042 0.000004 1.853700 0.008146 1.527352 3 -0.000010 -0.000068 0.003806 0.122908 0.038267 4 -0.000041 0.000000 0.137128 0.000666 0.370705 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.221012 0.004225 0.341392 1.982195 1.984977 2 0.450003 1.985315 1.606380 0.008000 0.004894 3 0.305337 0.000147 0.043387 0.010169 0.010100 4 0.023648 0.010313 0.008841 -0.000364 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99495 1.97788 2 F 1 S 0.99556 0.83971 3 F 1 X 0.94608 0.87000 4 F 1 Y 1.17248 1.12900 5 F 1 Z 1.17814 1.13516 6 F 1 S 0.78490 0.46951 7 F 1 X 0.57825 0.59224 8 F 1 Y 0.73279 0.70527 9 F 1 Z 0.73540 0.70761 10 F 1 S 0.05223 0.10944 11 F 1 X 0.02570 0.10772 12 F 1 Y 0.07211 0.12695 13 F 1 Z 0.07436 0.12705 14 F 1 XX 0.04620 0.16066 15 F 1 YY 0.03965 0.15275 16 F 1 ZZ 0.03955 0.15275 17 F 1 XY 0.00155 0.00108 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 1.12543 1.07830 23 F 2 Y 0.98338 0.91402 24 F 2 Z 1.18791 1.14496 25 F 2 S 0.77933 0.47070 26 F 2 X 0.71137 0.68079 27 F 2 Y 0.60124 0.60801 28 F 2 Z 0.73377 0.70479 29 F 2 S 0.04176 0.10730 30 F 2 X 0.05726 0.11948 31 F 2 Y 0.03427 0.11072 32 F 2 Z 0.06733 0.12055 33 F 2 XX 0.04315 0.15433 34 F 2 YY 0.04319 0.15733 35 F 2 ZZ 0.03883 0.15152 36 F 2 XY 0.00292 0.00479 37 F 2 XZ 0.00012 0.00003 38 F 2 YZ 0.00107 0.00045 39 H 3 S 0.42170 0.36907 40 H 3 S 0.05660 0.13774 41 H 3 X 0.03490 0.08170 42 H 3 Y 0.01060 0.03050 43 H 3 Z 0.01025 0.02938 44 H 4 S 0.42656 0.37484 45 H 4 S 0.06974 0.13110 46 H 4 X 0.01489 0.03880 47 H 4 Y 0.02940 0.06693 48 H 4 Z 0.01034 0.02949 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2336407 2 -0.0051763 9.1927389 3 0.2424281 0.0046365 0.2883425 4 0.0003037 0.2516383 -0.0013639 0.3003450 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.471196 -0.471196 9.365327 -0.365327 2 F 9.443837 -0.443837 9.345131 -0.345131 3 H 0.534043 0.465957 0.648382 0.351618 4 H 0.550923 0.449077 0.641160 0.358840 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 3 0.932 0.762 2 4 0.930 0.797 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.764 0.764 0.000 2 F 0.819 0.819 0.000 3 H 0.782 0.782 0.000 4 H 0.797 0.797 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.022532 -0.002350 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.368152 -1.630278 0.000000 3.741958 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 28.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 99.17% ----------------------------------------------- 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 = -338.8545715373 TWO ELECTRON ENERGY = 108.5173557310 NUCLEAR REPULSION ENERGY = 29.8977060157 ------------------ TOTAL ENERGY = -200.4395097906 ELECTRON-ELECTRON POTENTIAL ENERGY = 108.5173557310 NUCLEUS-ELECTRON POTENTIAL ENERGY = -538.1921110686 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 29.8977060157 ------------------ TOTAL POTENTIAL ENERGY = -399.7770493219 TOTAL KINETIC ENERGY = 199.3375395313 VIRIAL RATIO (V/T) = 2.0055281622 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -119.7608020080 BARE H ENERGY= -338.8545715373 ELECTRONIC ENERGY = -229.3076867727 KINETIC ENERGY= 199.3375395313 N-N REPULSION= 29.8977060157 TOTAL ENERGY= -199.4099807570 SIGMA PART(1+2)= -207.5519311456 (K,V1,2)= 186.9711640747 -484.8483076357 90.3252124154 PI PART(1+2)= -21.7557556271 (K,V1,2)= 12.3663754566 -53.3438034329 19.2216723493 SIGMA SKELETON, ERROR= -177.6542251299 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 0.005367 1.868279 0.063676 2 2.000042 0.000004 1.853700 0.008146 1.527352 3 -0.000010 -0.000068 0.003806 0.122908 0.038267 4 -0.000041 0.000000 0.137128 0.000666 0.370705 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.221012 0.004225 0.341392 1.982195 1.984977 2 0.450003 1.985315 1.606380 0.008000 0.004894 3 0.305337 0.000147 0.043387 0.010169 0.010100 4 0.023648 0.010313 0.008841 -0.000364 0.000028 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.99491 1.97786 2 F 1 S 0.99310 0.84138 3 F 1 X 0.94930 0.87050 4 F 1 Y 1.15008 1.10460 5 F 1 Z 1.15546 1.11051 6 F 1 S 0.79592 0.46831 7 F 1 X 0.54605 0.57589 8 F 1 Y 0.71975 0.70008 9 F 1 Z 0.72292 0.70291 10 F 1 S 0.06171 0.11400 11 F 1 X 0.02786 0.11355 12 F 1 Y 0.09876 0.14861 13 F 1 Z 0.10170 0.14887 14 F 1 XX 0.04313 0.16137 15 F 1 YY 0.03655 0.15358 16 F 1 ZZ 0.03642 0.15359 17 F 1 XY 0.00523 0.00468 18 F 1 XZ 0.00498 0.00407 19 F 1 YZ 0.00349 0.00347 20 F 2 S 1.99489 1.97783 21 F 2 S 0.99380 0.84088 22 F 2 X 1.10778 1.05844 23 F 2 Y 0.98210 0.91024 24 F 2 Z 1.16485 1.12018 25 F 2 S 0.79183 0.46986 26 F 2 X 0.69429 0.67345 27 F 2 Y 0.57339 0.59283 28 F 2 Z 0.72347 0.70159 29 F 2 S 0.05187 0.11136 30 F 2 X 0.07974 0.13557 31 F 2 Y 0.04282 0.11981 32 F 2 Z 0.09340 0.14127 33 F 2 XX 0.04002 0.15505 34 F 2 YY 0.04013 0.15800 35 F 2 ZZ 0.03557 0.15245 36 F 2 XY 0.00638 0.00872 37 F 2 XZ 0.00368 0.00355 38 F 2 YZ 0.00473 0.00396 39 H 3 S 0.43135 0.37340 40 H 3 S 0.07086 0.14247 41 H 3 X 0.03252 0.07946 42 H 3 Y 0.01209 0.03202 43 H 3 Z 0.01183 0.03094 44 H 4 S 0.43436 0.37784 45 H 4 S 0.07979 0.13510 46 H 4 X 0.01558 0.03959 47 H 4 Y 0.02765 0.06520 48 H 4 Z 0.01189 0.03108 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 1 9.2383438 2 -0.0084982 9.2016032 3 0.2169675 0.0044771 0.3389000 4 0.0005044 0.2271755 -0.0016961 0.3432925 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.447318 -0.447318 9.357850 -0.357850 2 F 9.424758 -0.424758 9.335040 -0.335040 3 H 0.558649 0.441351 0.658298 0.341702 4 H 0.569276 0.430724 0.648812 0.351188 ------------------------------- 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 -0.022532 -0.002350 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 3.261841 -1.567048 0.000000 3.618735 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 28.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 99.24% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -200.4395097906 1.623279718E-05 3.472596460E-06 0.000000000E+00 1.884138386E-06-3.315831931E-06 0.000000000E+00-1.645869143E-05-3.967719896E-06 0.000000000E+00-1.658242994E-06 3.810954689E-06 0.000000000E+00 3.261840941E+00-1.567048139E+00-2.660626397E-17 ......END OF GEOMETRY SEARCH...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 28.6 ( 0.5 MIN) TOTAL WALL CLOCK TIME= 28.8 SECONDS, CPU UTILIZATION IS 99.24% 591943 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Mon Aug 1 18:23:06 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 18:23:09 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_1.F05 -rw-r--r-- 1 user chem 3780252 8月 1 18:23 /work/user/scr/d2_gms_1.F08 -rw-r--r-- 1 user chem 716032 8月 1 18:23 /work/user/scr/d2_gms_1.F09 -rw-r--r-- 1 user chem 695640 8月 1 18:23 /work/user/scr/d2_gms_1.F10 -rw-r--r-- 1 user chem 231264 8月 1 18:23 /work/user/scr/d2_gms_1.F15 -rw-r--r-- 1 user chem 2416824 8月 1 18:23 /work/user/scr/d2_gms_1.F16 26.859u 1.814s 0:31.83 90.0% 0+0k 0+0io 5612pf+0w