----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:28:51 EDT 2013 Available scratch disk space (Kbyte units) at beginning of the job is Filesystem 1K-blocks Used Available Use% Mounted on /dev/sdb1 709627400 192663944 480334856 29% /mnt/disk2 GAMESS temporary binary files will be written to /mnt/disk2/nikita/scr GAMESS supplementary output files will be written to /mnt/disk2/nikita/scr Copying input file exam29.inp to your run's scratch directory... cp tests/standard/exam29.inp /mnt/disk2/nikita/scr/exam29.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam29 -ddi 1 1 PaulDirac -scr /mnt/disk2/nikita/scr Distributed Data Interface kickoff program. Initiating 1 compute processes on 1 nodes to run the following command: /mnt/disk2/nikita/gamess/gamess.00.x exam29 ****************************************************** * GAMESS VERSION = 1 MAY 2013 (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) * **************** 64 BIT INTEL 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: IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA, ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA, KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI UNIVERSITY OF AARHUS: 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: TOBY ZENG, MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ, WEI LI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX: OLIVIER QUINET, BENOIT CHAMPAGNE UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN INSTITUTE FOR MOLECULAR SCIENCE: KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE UNIVERSITY OF NOTRE DAME: DAN CHIPMAN KYUSHU UNIVERSITY: HARUYUKI NAKANO, FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI, HIROTOSHI MORI AND EISAKU MIYOSHI PENNSYLVANIA STATE UNIVERSITY: TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE, SHARON HAMMES-SCHIFFER WASEDA UNIVERSITY: MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA, TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI NANJING UNIVERSITY: SHUHUA LI UNIVERSITY OF NEBRASKA: PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY: MARIA BARYSZ EXECUTION OF GAMESS BEGUN Thu Jun 20 13:28:52 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM29. surface scan INPUT CARD>! The scan is done over a 3x3 grid centered on the SCF INPUT CARD>! transition state for the endothermic SN2 type reaction INPUT CARD>! F- + NH2OH -> F-NH2-OH anion -> FNH2 + OH- INPUT CARD>! INPUT CARD>! Groups 1 and 2 are F and OH, and their distance from INPUT CARD>! the N is varied antisymmetrically, which is more or INPUT CARD>! less what the IRC should be like. The results seem to INPUT CARD>! indicate that the MP2/3-21G saddle point would shift INPUT CARD>! further into the product channel, since the higher INPUT CARD>! MP2 energies occur at shorter r(NF) and longer r(NO): INPUT CARD>! INPUT CARD>! FINAL E= -229.0368324512, E(MP2)= -229.3873300818 INPUT CARD>! FINAL E= -229.0356378315, E(MP2)= -229.3866641810 INPUT CARD>! FINAL E= -229.0309266214, E(MP2)= -229.3822093947 INPUT CARD>! FINAL E= -229.0372146613, E(MP2)= -229.3923234590 INPUT CARD>! FINAL E= -229.0385440206, E(MP2)= -229.3936484220 INPUT CARD>! FINAL E= -229.0367369459, E(MP2)= -229.3913681166 INPUT CARD>! FINAL E= -229.0328601039, E(MP2)= -229.3918932844 INPUT CARD>! FINAL E= -229.0364643856, E(MP2)= -229.3948324033 INPUT CARD>! FINAL E= -229.0372478139, E(MP2)= -229.3943496933 INPUT CARD>! INPUT CARD>! A more conclusive way to tell this would be to compute INPUT CARD>! single point MP2 energies along the SCF IRC, since the INPUT CARD>! true reaction path always curves, and thus does not lie INPUT CARD>! along rectangular grid points. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=surface INPUT CARD> icharg=-1 coord=zmt mplevl=2 $end INPUT CARD> $system timlim=1 $end INPUT CARD> $surf ivec1(1)=2,1 igrp1=1 INPUT CARD> ivec2(1)=2,5 igrp2(1)=5,6 INPUT CARD> disp1= 0.10 ndisp1=3 orig1=-0.10 INPUT CARD> disp2=-0.10 ndisp2=3 orig2= 0.10 $end INPUT CARD> $basis gbasis=n21 ngauss=3 $end INPUT CARD> $guess guess=huckel $end INPUT CARD> $data INPUT CARD>F-NH2-OH exchange (inspired by J.Phys.Chem. 1994,98,7942-4) INPUT CARD>Cs INPUT CARD> INPUT CARD>F INPUT CARD>N 1 rNF INPUT CARD>H 2 rNH 1 aFNH INPUT CARD>H 2 rNH 1 aFNH 3 aHNH +1 INPUT CARD>O 2 rNO 3 aONH 4 aONH -1 INPUT CARD>H 5 rOH 2 aHON 1 180.0 INPUT CARD> INPUT CARD>rNF=1.7125469 INPUT CARD>rNH=0.9966981 INPUT CARD>rNO=1.9359887 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=N21 IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- F-NH2-OH exchange (inspired by J.Phys.Chem. 1994,98,7942-4) THE POINT GROUP OF THE MOLECULE IS CS THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS F N 1 1.7125469 H 2 0.9966981 1 90.1849 H 2 0.9966981 1 90.1849 3 108.5700 1 O 2 1.9359887 3 79.3434 4 79.3434 -1 H 5 0.9828978 2 100.7885 1 180.0000 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 3.103 IYY= 119.201 IZZ= 119.665 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.2294062787 -0.1045539737 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.5783718137 -0.2189899551 0.0000000000 H 1.0 -4.2217645512 1.5234245953 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.7125469 * 1.9842486 * 1.9842486 * 3.6030302 2 N 1.7125469 * 0.0000000 0.9966981 * 0.9966981 * 1.9359887 * 3 H 1.9842486 * 0.9966981 * 0.0000000 1.6184996 * 2.0069400 * 4 H 1.9842486 * 0.9966981 * 1.6184996 * 0.0000000 2.0069400 * 5 O 3.6030302 1.9359887 * 2.0069400 * 2.0069400 * 0.0000000 6 H 4.0360048 2.3294889 * 2.5892327 * 2.5892327 * 0.9828978 * 6 H 1 F 4.0360048 2 N 2.3294889 * 3 H 2.5892327 * 4 H 2.5892327 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) F 1 S 1 413.8010000 0.058548302929 1 S 2 62.2446000 0.349308017477 1 S 3 13.4340000 0.709632035505 2 L 4 9.7775900 -0.407326277682 0.246680003198 2 L 5 2.0861700 1.223137830990 0.852321011049 3 L 6 0.4823830 1.000000000000 1.000000000000 N 4 S 7 242.7660000 0.059865700508 4 S 8 36.4851000 0.352955002994 4 S 9 7.8144900 0.706513005993 5 L 10 5.4252200 -0.413300077430 0.237972016222 5 L 11 1.1491500 1.224417266851 0.858953058551 6 L 12 0.2832050 1.000000000000 1.000000000000 H 9 S 13 5.4471780 0.156284978695 9 S 14 0.8245472 0.904690876670 10 S 15 0.1831916 1.000000000000 O 11 S 16 322.0370000 0.059239393389 11 S 17 48.4308000 0.351499960776 11 S 18 10.4206000 0.707657921031 12 L 19 7.4029400 -0.404453583190 0.244586106967 12 L 20 1.5762000 1.221561761397 0.853955373466 13 L 21 0.3736840 1.000000000000 1.000000000000 H 14 S 22 5.4471780 0.156284978695 14 S 23 0.8245472 0.904690876670 15 S 24 0.1831916 1.000000000000 TOTAL NUMBER OF BASIS SET SHELLS = 15 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 33 NUMBER OF ELECTRONS = 28 CHARGE OF MOLECULE = -1 SPIN MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 14 NUMBER OF OCCUPIED ORBITALS (BETA ) = 14 TOTAL NUMBER OF ATOMS = 6 THE NUCLEAR REPULSION ENERGY IS 69.6136930289 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=SURFACE EXETYP=RUN MPLEVL= 2 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= -1 NZVAR = 0 COORD =ZMT PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=BEST GRDTYP=BEST 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= 1.00 MINUTES, OR 0.0 DAYS. PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F MXSEQ2= 300 MXSEQ3= 150 ---------------- 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 ORBITAL PRINTING OPTION: NPREO= 1 33 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ----------------------- MP2 CONTROL INFORMATION ----------------------- NACORE = 3 NBCORE = 3 LMOMP2 = F AOINTS = DUP METHOD = 2 NWORD = 0 MP2PRP = F OSPT = NONE CUTOFF = 1.00E-09 CPHFBS = BASISAO CODE = IMS NUMBER OF CORE -A- ORBITALS = 3 NUMBER OF CORE -B- ORBITALS = 3 NUMBER OF OCC. -A- ORBITALS = 14 NUMBER OF OCC. -B- ORBITALS = 14 NUMBER OF MOLECULAR ORBITALS = 33 NUMBER OF BASIS FUNCTIONS = 33 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 4 2 3 2 4 2 1 4 1 3 2 5 2 3 2 1 6 2 3 2 4 7 1 5 2 8 2 5 2 4 9 2 5 2 3 10 1 6 5 11 2 6 5 2 12 3 6 5 2 1 THE DETERMINANT OF THE G MATRIX IS 10**( -8) ------------------------------------------ THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A' = 25 A'' = 8 ..... DONE SETTING UP THE RUN ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 0.00% --------------------------- POTENTIAL SURFACE MAP INPUT --------------------------- JOB 1 IS RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE MPLEVL= 2 CCTYP=NONE DFTTYP=NONE COORD 1 LYING ALONG ATOM PAIR 2 1 HAS ORIGIN=-0.100, DISPLACEMENT= 0.100 AND 3 STEPS. GROUP 1 CONTAINS 1 ATOMS: 1 COORD 2 LYING ALONG ATOM PAIR 2 5 HAS ORIGIN= 0.100, DISPLACEMENT=-0.100 AND 3 STEPS. GROUP 2 CONTAINS 2 ATOMS: 5 6 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.0425947035 -0.0760569835 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.7647645469 -0.2501089541 0.0000000000 H 1.0 -4.4081572844 1.4923055963 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.6125469 * 1.8984440 * 1.8984440 * 3.6034769 2 N 1.6125469 * 0.0000000 0.9966981 * 0.9966981 * 2.0359887 * 3 H 1.8984440 * 0.9966981 * 0.0000000 1.6184996 * 2.0947896 * 4 H 1.8984440 * 0.9966981 * 1.6184996 * 0.0000000 2.0947896 * 5 O 3.6034769 2.0359887 * 2.0947896 * 2.0947896 * 0.0000000 6 H 4.0291719 2.4208496 * 2.6648185 * 2.6648185 * 0.9828978 * 6 H 1 F 4.0291719 2 N 2.4208496 * 3 H 2.6648185 * 4 H 2.6648185 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 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 0.00% ------------- 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 13563 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 14 ORBITALS ARE OCCUPIED ( 3 CORE ORBITALS). 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' 21=A' 22=A' 23=A' 24=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 50.00% ---------------------- AO INTEGRAL TECHNOLOGY ---------------------- S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR). S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE). S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5, ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER). S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY). -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 449 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2585 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10967 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 978 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2387 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12616 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3826 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 9666 SCHWARZ INEQUALITY TEST SKIPPED 954 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 63381 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 71.43% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 70.0382261096 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -228.4380267628 -228.4380267628 0.585016180 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -228.9751832696 -0.5371565068 0.141897258 0.111481465 3 2 0 -229.0140812557 -0.0388979861 0.064028396 0.079634004 4 3 0 -229.0362106789 -0.0221294231 0.025840432 0.007697238 5 4 0 -229.0367770242 -0.0005663453 0.008639408 0.001874193 6 5 0 -229.0368248948 -0.0000478706 0.001734717 0.000979860 7 6 0 -229.0368317107 -0.0000068158 0.000315932 0.000297576 8 7 0 -229.0368323346 -0.0000006239 0.000112760 0.000083271 9 8 0 -229.0368324262 -0.0000000917 0.000074046 0.000042607 10 9 0 -229.0368324477 -0.0000000215 0.000027898 0.000016742 11 10 0 -229.0368324511 -0.0000000034 0.000005383 0.000002997 12 11 0 -229.0368324512 -0.0000000001 0.000003055 0.000000859 13 12 0 -229.0368324512 0.0000000000 0.000000822 0.000000201 14 13 0 -229.0368324512 0.0000000000 0.000000161 0.000000057 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0368324512 AFTER 14 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7959 -20.0242 -15.3349 -1.2247 -0.9260 A' A' A' A' A' 1 F 1 S 0.981838 -0.000034 -0.000260 -0.239033 0.065958 2 F 1 S 0.094709 -0.000483 -0.001940 0.225706 -0.057801 3 F 1 X -0.001924 0.000176 0.000361 -0.030123 -0.047124 4 F 1 Y 0.000192 -0.000148 -0.000007 -0.000304 0.002577 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.029022 0.001447 0.005975 0.758131 -0.245781 7 F 1 X 0.005231 -0.001075 -0.004899 -0.032820 -0.028165 8 F 1 Y -0.000603 0.000570 0.000515 -0.002806 0.001994 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000536 -0.000197 0.985911 -0.060851 -0.154973 11 N 2 S -0.003178 -0.001335 0.098245 0.061009 0.152431 12 N 2 X -0.001289 0.001488 0.000805 0.038998 -0.030603 13 N 2 Y 0.000178 0.000162 -0.004153 -0.023252 -0.070718 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.007225 0.001783 -0.050480 0.165700 0.469124 16 N 2 X 0.007362 -0.004802 -0.001663 0.032660 -0.017172 17 N 2 Y -0.002014 -0.000915 0.010159 -0.019746 -0.066240 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.002026 -0.001353 0.002934 0.029081 0.103980 20 H 3 S 0.000517 0.001001 0.010158 0.005212 0.016086 21 H 4 S -0.002026 -0.001353 0.002934 0.029081 0.103980 22 H 4 S 0.000517 0.001001 0.010158 0.005212 0.016086 23 O 5 S -0.000074 0.983134 -0.000063 -0.003307 -0.149131 24 O 5 S -0.000502 0.094392 -0.001057 0.003564 0.139775 25 O 5 X -0.000305 0.000053 -0.000762 0.002756 0.010711 26 O 5 Y -0.000160 0.002819 -0.000245 0.000597 0.037196 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.000984 -0.033566 0.001738 0.008895 0.459930 29 O 5 X 0.001152 -0.000501 0.002619 0.000108 0.003277 30 O 5 Y 0.000572 -0.005712 0.000995 0.001302 0.031934 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000502 0.002275 -0.000686 0.000946 0.081564 33 H 6 S 0.000536 0.007825 0.000419 0.000346 0.036724 6 7 8 9 10 -0.8526 -0.4701 -0.3519 -0.3147 -0.2818 A' A'' A' A' A'' 1 F 1 S -0.055744 0.000000 0.014521 -0.023091 0.000000 2 F 1 S 0.048087 0.000000 -0.015205 0.023772 0.000000 3 F 1 X 0.057425 0.000000 -0.129868 0.374398 0.000000 4 F 1 Y -0.003565 0.000000 0.344682 0.203407 0.000000 5 F 1 Z 0.000000 0.143858 0.000000 0.000000 0.510078 6 F 1 S 0.216397 0.000000 -0.061884 0.106002 0.000000 7 F 1 X 0.038547 0.000000 -0.156363 0.443143 0.000000 8 F 1 Y -0.000980 0.000000 0.397540 0.241322 0.000000 9 F 1 Z 0.000000 0.158659 0.000000 0.000000 0.606915 10 N 2 S 0.139504 0.000000 -0.047373 -0.033719 0.000000 11 N 2 S -0.136179 0.000000 0.040775 0.040496 0.000000 12 N 2 X -0.004809 0.000000 0.099927 -0.191541 0.000000 13 N 2 Y 0.068731 0.000000 0.267838 0.053650 0.000000 14 N 2 Z 0.000000 0.386629 0.000000 0.000000 -0.143187 15 N 2 S -0.439515 0.000000 0.235197 0.110506 0.000000 16 N 2 X -0.021050 0.000000 0.112798 -0.224791 0.000000 17 N 2 Y 0.068048 0.000000 0.296028 0.088961 0.000000 18 N 2 Z 0.000000 0.312011 0.000000 0.000000 -0.107521 19 H 3 S -0.096032 -0.221735 -0.078563 0.032579 0.093357 20 H 3 S -0.002633 -0.166423 -0.081025 0.020596 0.034250 21 H 4 S -0.096032 0.221735 -0.078563 0.032579 -0.093357 22 H 4 S -0.002633 0.166423 -0.081025 0.020596 -0.034250 23 O 5 S -0.178808 0.000000 0.005072 0.005039 0.000000 24 O 5 S 0.162837 0.000000 -0.005467 -0.005850 0.000000 25 O 5 X -0.032259 0.000000 -0.046340 0.115770 0.000000 26 O 5 Y 0.046546 0.000000 0.044479 -0.025632 0.000000 27 O 5 Z 0.000000 0.026976 0.000000 0.000000 -0.022845 28 O 5 S 0.570903 0.000000 -0.026796 -0.005497 0.000000 29 O 5 X -0.019676 0.000000 -0.035088 0.129641 0.000000 30 O 5 Y 0.043365 0.000000 0.044960 -0.026361 0.000000 31 O 5 Z 0.000000 0.026270 0.000000 0.000000 -0.032849 32 H 6 S 0.109974 0.000000 0.040634 -0.053715 0.000000 33 H 6 S 0.054097 0.000000 0.053308 -0.055591 0.000000 11 12 13 14 15 -0.2343 -0.2065 -0.0953 -0.0642 0.4877 A' A' A'' A' A' 1 F 1 S 0.003046 -0.000640 0.000000 -0.011327 0.016372 2 F 1 S -0.001775 -0.003397 0.000000 0.005229 -0.016305 3 F 1 X -0.070605 -0.073607 0.000000 -0.184023 0.151211 4 F 1 Y 0.295377 -0.174012 0.000000 0.049052 -0.042015 5 F 1 Z 0.000000 0.000000 0.018818 0.000000 0.000000 6 F 1 S -0.023145 0.016792 0.000000 0.067410 -0.083078 7 F 1 X -0.082904 -0.104563 0.000000 -0.258861 0.225933 8 F 1 Y 0.356564 -0.205499 0.000000 0.067756 -0.064147 9 F 1 Z 0.000000 0.000000 0.018468 0.000000 0.000000 10 N 2 S 0.060890 -0.026926 0.000000 0.054672 -0.116311 11 N 2 S -0.063142 0.024067 0.000000 -0.063336 0.038162 12 N 2 X 0.072720 -0.003901 0.000000 -0.028739 0.214212 13 N 2 Y -0.269328 0.257285 0.000000 -0.048890 -0.150758 14 N 2 Z 0.000000 0.000000 -0.062374 0.000000 0.000000 15 N 2 S -0.264473 0.120611 0.000000 -0.210248 1.196895 16 N 2 X 0.077368 -0.046680 0.000000 -0.088114 0.247195 17 N 2 Y -0.296089 0.278685 0.000000 -0.054879 -0.463929 18 N 2 Z 0.000000 0.000000 -0.078662 0.000000 0.000000 19 H 3 S 0.049110 -0.082030 0.032709 -0.036579 -0.041703 20 H 3 S 0.050700 -0.012212 -0.053361 0.007633 -0.866337 21 H 4 S 0.049110 -0.082030 -0.032709 -0.036579 -0.041703 22 H 4 S 0.050700 -0.012212 0.053361 0.007633 -0.866337 23 O 5 S -0.053651 -0.066788 0.000000 0.001131 -0.052767 24 O 5 S 0.040279 0.047140 0.000000 -0.004876 0.027840 25 O 5 X -0.004362 0.117426 0.000000 0.416604 0.072013 26 O 5 Y -0.213558 -0.275825 0.000000 0.163436 0.071958 27 O 5 Z 0.000000 0.000000 0.494502 0.000000 0.000000 28 O 5 S 0.266653 0.350922 0.000000 0.005850 0.388305 29 O 5 X -0.019766 0.131213 0.000000 0.555291 0.116860 30 O 5 Y -0.238925 -0.300688 0.000000 0.221206 0.171103 31 O 5 Z 0.000000 0.000000 0.648143 0.000000 0.000000 32 H 6 S -0.134322 -0.219412 0.000000 0.001195 -0.001736 33 H 6 S -0.172883 -0.251204 0.000000 -0.026397 -0.392656 16 17 18 19 20 0.4887 0.5670 0.6051 1.3835 1.5095 A' A'' A' A'' A' 1 F 1 S 0.048689 0.000000 0.010631 0.000000 -0.002340 2 F 1 S -0.044702 0.000000 -0.009708 0.000000 0.023224 3 F 1 X 0.220022 0.000000 0.066142 0.000000 -0.043784 4 F 1 Y -0.037108 0.000000 -0.016709 0.000000 0.019464 5 F 1 Z 0.000000 0.023393 0.000000 -0.102096 0.000000 6 F 1 S -0.284601 0.000000 -0.062304 0.000000 -0.041978 7 F 1 X 0.353458 0.000000 0.107418 0.000000 0.052425 8 F 1 Y -0.057376 0.000000 -0.025447 0.000000 0.005513 9 F 1 Z 0.000000 0.037890 0.000000 -0.066550 0.000000 10 N 2 S 0.040617 0.000000 -0.027067 0.000000 -0.001910 11 N 2 S 0.003801 0.000000 0.005942 0.000000 0.039045 12 N 2 X 0.408132 0.000000 0.136767 0.000000 -0.199532 13 N 2 Y 0.091884 0.000000 -0.061548 0.000000 0.551450 14 N 2 Z 0.000000 0.302527 0.000000 -0.032174 0.000000 15 N 2 S -0.609120 0.000000 0.321453 0.000000 0.101768 16 N 2 X 0.640866 0.000000 0.196219 0.000000 0.180337 17 N 2 Y 0.291549 0.000000 -0.161895 0.000000 -0.416530 18 N 2 Z 0.000000 0.976359 0.000000 0.719289 0.000000 19 H 3 S 0.033472 0.047839 -0.026355 0.938208 0.228503 20 H 3 S 0.565539 1.303996 -0.271334 -0.522795 -0.235924 21 H 4 S 0.033472 -0.047839 -0.026355 -0.938208 0.228503 22 H 4 S 0.565539 -1.303996 -0.271334 0.522795 -0.235924 23 O 5 S -0.024082 0.000000 0.064551 0.000000 0.024550 24 O 5 S 0.022698 0.000000 -0.004532 0.000000 -0.013520 25 O 5 X 0.134780 0.000000 0.150729 0.000000 0.102311 26 O 5 Y 0.062670 0.000000 -0.227785 0.000000 -0.174584 27 O 5 Z 0.000000 0.058478 0.000000 -0.085689 0.000000 28 O 5 S 0.130005 0.000000 -0.692854 0.000000 -0.017944 29 O 5 X 0.171457 0.000000 0.321559 0.000000 0.155278 30 O 5 Y 0.118020 0.000000 -0.581720 0.000000 -0.305305 31 O 5 Z 0.000000 0.105722 0.000000 -0.025785 0.000000 32 H 6 S 0.017955 0.000000 0.000939 0.000000 1.077631 33 H 6 S -0.139732 0.000000 1.319744 0.000000 -0.543721 21 22 23 24 25 1.5654 1.6412 1.7591 1.8357 2.1752 A' A' A'' A' A'' 1 F 1 S -0.024327 0.003836 0.000000 0.043050 0.000000 2 F 1 S 0.060876 -0.005366 0.000000 -0.066241 0.000000 3 F 1 X -0.090732 -0.034956 0.000000 -0.016063 0.000000 4 F 1 Y -0.060856 -0.098255 0.000000 0.012102 0.000000 5 F 1 Z 0.000000 0.000000 -0.051241 0.000000 -0.099935 6 F 1 S 0.086045 -0.029460 0.000000 -0.313066 0.000000 7 F 1 X -0.059111 0.021793 0.000000 0.307438 0.000000 8 F 1 Y -0.012695 -0.026445 0.000000 -0.052969 0.000000 9 F 1 Z 0.000000 0.000000 -0.022601 0.000000 0.066795 10 N 2 S 0.087468 0.034969 0.000000 -0.026198 0.000000 11 N 2 S -0.220249 -0.095949 0.000000 0.091775 0.000000 12 N 2 X 0.038328 -0.225666 0.000000 -0.975104 0.000000 13 N 2 Y 0.102551 -0.889092 0.000000 0.064749 0.000000 14 N 2 Z 0.000000 0.000000 -1.103109 0.000000 -0.013919 15 N 2 S -0.006598 -0.223774 0.000000 0.017360 0.000000 16 N 2 X 0.028806 0.239674 0.000000 1.156146 0.000000 17 N 2 Y 0.354614 1.054554 0.000000 -0.138556 0.000000 18 N 2 Z 0.000000 0.000000 1.448620 0.000000 0.027854 19 H 3 S 0.921778 0.142894 -0.148059 -0.096452 0.088895 20 H 3 S -0.503618 0.178737 0.813730 0.066403 -0.164657 21 H 4 S 0.921778 0.142894 0.148059 -0.096452 -0.088895 22 H 4 S -0.503618 0.178737 -0.813730 0.066403 0.164657 23 O 5 S -0.034304 0.003673 0.000000 -0.041944 0.000000 24 O 5 S 0.082894 0.009827 0.000000 0.130464 0.000000 25 O 5 X 0.110318 0.052723 0.000000 0.309063 0.000000 26 O 5 Y 0.012800 -0.186242 0.000000 0.143685 0.000000 27 O 5 Z 0.000000 0.000000 -0.011007 0.000000 1.035197 28 O 5 S 0.050019 0.052115 0.000000 0.013203 0.000000 29 O 5 X -0.002020 0.111240 0.000000 -0.067273 0.000000 30 O 5 Y 0.100213 -0.095355 0.000000 0.026246 0.000000 31 O 5 Z 0.000000 0.000000 0.017288 0.000000 -0.967091 32 H 6 S -0.406771 0.605422 0.000000 -0.379440 0.000000 33 H 6 S 0.276792 -0.417087 0.000000 0.353110 0.000000 26 27 28 29 30 2.2628 2.3713 2.5783 2.5816 2.6895 A' A' A'' A' A' 1 F 1 S 0.023174 0.025227 0.000000 0.005910 -0.015009 2 F 1 S -0.073442 -0.075809 0.000000 -0.022058 0.102120 3 F 1 X 0.090601 0.051103 0.000000 0.214790 0.845416 4 F 1 Y 0.044480 -0.238465 0.000000 0.950099 -0.242886 5 F 1 Z 0.000000 0.000000 1.008521 0.000000 0.000000 6 F 1 S -0.089195 -0.110320 0.000000 -0.015171 -0.040688 7 F 1 X 0.054361 0.116757 0.000000 -0.168514 -0.825900 8 F 1 Y -0.050056 0.174448 0.000000 -0.942791 0.248719 9 F 1 Z 0.000000 0.000000 -0.994001 0.000000 0.000000 10 N 2 S 0.012516 0.025372 0.000000 0.017304 0.035059 11 N 2 S -0.222876 -0.410741 0.000000 -0.332704 -0.709030 12 N 2 X -0.221036 -0.278350 0.000000 -0.057351 -0.042149 13 N 2 Y 0.118187 0.049336 0.000000 -0.072547 0.086367 14 N 2 Z 0.000000 0.000000 -0.069053 0.000000 0.000000 15 N 2 S 0.256202 0.544300 0.000000 0.421985 0.790476 16 N 2 X 0.394954 0.535251 0.000000 0.095368 -0.295917 17 N 2 Y -0.207914 -0.109791 0.000000 0.155239 -0.228419 18 N 2 Z 0.000000 0.000000 0.222226 0.000000 0.000000 19 H 3 S -0.045598 0.075677 0.125151 0.082806 -0.084759 20 H 3 S -0.058359 -0.274303 -0.105526 -0.175110 -0.195502 21 H 4 S -0.045598 0.075677 -0.125151 0.082806 -0.084759 22 H 4 S -0.058359 -0.274303 0.105526 -0.175110 -0.195502 23 O 5 S -0.043235 0.006131 0.000000 0.001671 0.026796 24 O 5 S 0.204132 0.015245 0.000000 0.009301 -0.248925 25 O 5 X -0.435891 -0.821540 0.000000 -0.105180 0.271221 26 O 5 Y -0.877802 0.508176 0.000000 0.157955 -0.023140 27 O 5 Z 0.000000 0.000000 0.097030 0.000000 0.000000 28 O 5 S 0.008152 -0.144941 0.000000 -0.033331 0.233618 29 O 5 X 0.421021 0.960038 0.000000 0.151877 -0.388786 30 O 5 Y 0.975023 -0.634218 0.000000 -0.225708 0.049020 31 O 5 Z 0.000000 0.000000 -0.117081 0.000000 0.000000 32 H 6 S -0.293015 0.136506 0.000000 0.088827 0.012189 33 H 6 S -0.029293 0.368192 0.000000 0.050559 -0.182676 31 32 33 2.8809 3.4852 4.1433 A' A' A' 1 F 1 S 0.069859 0.002920 0.103509 2 F 1 S -0.407715 -0.023594 -1.470593 3 F 1 X -0.493621 0.017032 0.259792 4 F 1 Y -0.006417 0.054663 -0.030405 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.105873 -0.009040 1.580724 7 F 1 X 0.741453 -0.016811 -0.612551 8 F 1 Y -0.005541 -0.087482 0.069711 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.003148 0.011073 0.037015 11 N 2 S -1.353880 0.581459 0.565338 12 N 2 X 0.039504 -0.199887 0.154028 13 N 2 Y 0.127224 -0.047544 -0.041116 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 2.062028 -0.852972 -1.034868 16 N 2 X 0.078740 0.441729 -0.645033 17 N 2 Y -0.568543 0.265175 0.298908 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.308273 0.240885 0.247599 20 H 3 S -0.374350 0.048368 0.059573 21 H 4 S -0.308273 0.240885 0.247599 22 H 4 S -0.374350 0.048368 0.059573 23 O 5 S 0.037398 0.087187 -0.003559 24 O 5 S -0.409317 -1.503220 0.142388 25 O 5 X 0.226754 -0.156480 0.035050 26 O 5 Y -0.057429 -0.164633 0.034513 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.411867 1.662658 -0.187524 29 O 5 X -0.358478 0.248902 -0.083180 30 O 5 Y 0.119909 0.427338 -0.088305 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.033683 -0.275315 0.069768 33 H 6 S -0.204351 -0.320941 -0.017932 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 44.44% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -465.7956782499 TWO ELECTRON ENERGY = 166.7206196890 NUCLEAR REPULSION ENERGY = 70.0382261096 ------------------ TOTAL ENERGY = -229.0368324512 ELECTRON-ELECTRON POTENTIAL ENERGY = 166.7206196890 NUCLEUS-ELECTRON POTENTIAL ENERGY = -694.7436748256 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 70.0382261096 ------------------ TOTAL POTENTIAL ENERGY = -457.9848290270 TOTAL KINETIC ENERGY = 228.9479965757 VIRIAL RATIO (V/T) = 2.0003880177 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999215 0.000000 0.000267 1.781990 0.132992 2 0.000762 0.000141 1.995697 0.196582 0.850442 3 0.000012 0.000017 0.001994 0.010437 0.090023 4 0.000012 0.000017 0.001994 0.010437 0.090023 5 0.000000 1.998545 0.000044 0.000531 0.751769 6 0.000000 0.001281 0.000003 0.000024 0.084751 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.107151 0.174216 1.046858 1.389295 1.816605 2 0.619004 1.084125 0.792398 0.440531 0.103147 3 0.060005 0.366727 0.052204 0.006199 0.037067 4 0.060005 0.366727 0.052204 0.006199 0.037067 5 1.013253 0.008204 0.038146 0.135694 0.006115 6 0.140583 0.000000 0.018188 0.022081 0.000000 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 0.623400 0.230584 0.001758 0.253323 2 0.677747 0.448156 0.016397 0.095679 3 0.016226 0.025400 0.006451 0.004194 4 0.016226 0.025400 0.006451 0.004194 5 0.493753 0.892820 1.968943 1.641425 6 0.172648 0.377640 0.000000 0.001184 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98459 1.98140 2 F 1 S 0.43381 0.61022 3 F 1 X 0.67927 0.68521 4 F 1 Y 0.88303 0.89787 5 F 1 Z 0.88717 0.90241 6 F 1 S 1.56013 1.31696 7 F 1 X 0.92741 0.92529 8 F 1 Y 1.09684 1.08262 9 F 1 Z 1.10541 1.08857 10 N 2 S 1.98988 1.98272 11 N 2 S 0.43238 0.58332 12 N 2 X 0.21953 0.21050 13 N 2 Y 0.75910 0.75469 14 N 2 Z 0.60984 0.57247 15 N 2 S 1.39909 0.93296 16 N 2 X 0.39117 0.48193 17 N 2 Y 0.92600 0.93276 18 N 2 Z 0.59383 0.64966 19 H 3 S 0.48072 0.48589 20 H 3 S 0.19623 0.34481 21 H 4 S 0.48072 0.48589 22 H 4 S 0.19623 0.34481 23 O 5 S 1.98544 1.98116 24 O 5 S 0.40461 0.58276 25 O 5 X 0.68865 0.70268 26 O 5 Y 0.54510 0.53149 27 O 5 Z 0.81375 0.83682 28 O 5 S 1.53412 1.21141 29 O 5 X 1.01635 1.00181 30 O 5 Y 0.79171 0.83835 31 O 5 Z 1.16951 1.14813 32 H 6 S 0.45888 0.47451 33 H 6 S 0.35951 0.43792 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5363850 2 0.0372817 6.6647108 3 -0.0081097 0.2997460 0.4098870 4 -0.0081097 0.2997460 -0.0353489 0.4098870 5 0.0002489 0.0229368 0.0129680 0.0129680 8.6993538 6 -0.0000427 -0.0036122 -0.0021867 -0.0021867 0.2007657 6 6 0.6256474 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.557654 -0.557654 9.490547 -0.490547 2 N 7.320809 -0.320809 7.101009 -0.101009 3 H 0.676956 0.323044 0.830700 0.169300 4 H 0.676956 0.323044 0.830700 0.169300 5 O 8.949241 -0.949241 8.834610 -0.834610 6 H 0.818385 0.181615 0.912433 0.087567 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.613 0.556 1 5 3.603 0.070 2 3 0.997 0.838 2 4 0.997 0.838 2 5 2.036 0.270 5 6 0.983 0.924 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.652 0.652 0.000 2 N 2.504 2.504 0.000 3 H 0.885 0.885 0.000 4 H 0.885 0.885 0.000 5 O 1.322 1.322 0.000 6 H 0.931 0.931 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.129149 0.000236 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 2.486513 -0.312906 0.000000 2.506124 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 42.11% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.35E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0368324512 E(1)= 0.0 E(2)= -0.3504976306 E(MP2)= -229.3873300818 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2667839948 E(2T)= -0.0837136358 E(2ST)= -0.3480453390 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3848777902 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 58.62% ---- SURFACE MAPPING GEOMETRY ---- COORD 1=-0.100 COORD 2= 0.100 HAS ENERGY VALUE -229.387330 F 1.61007 -0.04025 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.99223 -0.13235 0.00000 H -2.33270 0.78969 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.0425947035 -0.0760569835 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.5783718137 -0.2189899551 0.0000000000 H 1.0 -4.2217645512 1.5234245953 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.6125469 * 1.8984440 * 1.8984440 * 3.5044812 2 N 1.6125469 * 0.0000000 0.9966981 * 0.9966981 * 1.9359887 * 3 H 1.8984440 * 0.9966981 * 0.0000000 1.6184996 * 2.0069400 * 4 H 1.8984440 * 0.9966981 * 1.6184996 * 0.0000000 2.0069400 * 5 O 3.5044812 1.9359887 * 2.0069400 * 2.0069400 * 0.0000000 6 H 3.9362129 2.3294889 * 2.5892327 * 2.5892327 * 0.9828978 * 6 H 1 F 3.9362129 2 N 2.3294889 * 3 H 2.5892327 * 4 H 2.5892327 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 56.67% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 549 INTEGRALS, T= 0.00 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 = 449 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2585 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10967 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 978 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2500 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13281 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 5169 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =11270 SCHWARZ INEQUALITY TEST SKIPPED 896 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 65166 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 58.06% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 71.3651640667 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0346181762 -229.0346181762 0.013058555 0.010570508 2 1 0 -229.0355158655 -0.0008976894 0.008054502 0.003093415 3 2 0 -229.0356223643 -0.0001064987 0.003356807 0.000951647 4 3 0 -229.0356358326 -0.0000134683 0.000810792 0.000496521 5 4 0 -229.0356376345 -0.0000018019 0.000352007 0.000111211 6 5 0 -229.0356378063 -0.0000001718 0.000158108 0.000045856 7 6 0 -229.0356378276 -0.0000000212 0.000054902 0.000024354 8 7 0 -229.0356378311 -0.0000000035 0.000010242 0.000006661 9 8 0 -229.0356378315 -0.0000000004 0.000003797 0.000001999 10 9 0 -229.0356378315 0.0000000000 0.000001259 0.000000522 11 10 0 -229.0356378315 0.0000000000 0.000000160 0.000000070 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0356378315 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7717 -20.0373 -15.3230 -1.2062 -0.9387 A' A' A' A' A' 1 F 1 S 0.981837 -0.000040 -0.000251 -0.238282 0.059425 2 F 1 S 0.094764 -0.000568 -0.001854 0.224212 -0.052137 3 F 1 X -0.001904 0.000204 0.000337 -0.030398 -0.035477 4 F 1 Y 0.000194 -0.000174 0.000012 -0.000255 0.001902 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.029132 0.001709 0.005706 0.756425 -0.218238 7 F 1 X 0.005299 -0.001255 -0.004711 -0.032243 -0.019736 8 F 1 Y -0.000632 0.000667 0.000435 -0.002830 0.001864 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000519 -0.000263 0.985944 -0.062430 -0.132345 11 N 2 S -0.003065 -0.001685 0.098489 0.062331 0.130390 12 N 2 X -0.001380 0.001569 0.000478 0.038462 -0.035610 13 N 2 Y 0.000178 0.000164 -0.004164 -0.023790 -0.058671 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.006984 0.002641 -0.050990 0.170416 0.396073 16 N 2 X 0.007721 -0.005805 -0.000783 0.031930 -0.024280 17 N 2 Y -0.001970 -0.001114 0.010294 -0.020257 -0.054412 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001957 -0.001560 0.003104 0.030018 0.088303 20 H 3 S 0.000503 0.001064 0.010103 0.005887 0.014816 21 H 4 S -0.001957 -0.001560 0.003104 0.030018 0.088303 22 H 4 S 0.000503 0.001064 0.010103 0.005887 0.014816 23 O 5 S -0.000092 0.983167 -0.000106 -0.005095 -0.172801 24 O 5 S -0.000611 0.094750 -0.001320 0.005456 0.161610 25 O 5 X -0.000326 0.000275 -0.000745 0.003760 0.012427 26 O 5 Y -0.000184 0.002828 -0.000246 0.000926 0.042956 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001308 -0.034346 0.002494 0.013599 0.532817 29 O 5 X 0.001379 -0.001320 0.003272 0.000191 0.005880 30 O 5 Y 0.000702 -0.005807 0.001134 0.001811 0.037603 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000577 0.002443 -0.000835 0.001679 0.093935 33 H 6 S 0.000586 0.007577 0.000542 0.000363 0.040273 6 7 8 9 10 -0.8452 -0.4606 -0.3410 -0.3062 -0.2635 A' A'' A' A' A'' 1 F 1 S -0.064768 0.000000 0.017619 -0.022033 0.000000 2 F 1 S 0.055904 0.000000 -0.017692 0.021429 0.000000 3 F 1 X 0.063323 0.000000 -0.164756 0.341156 0.000000 4 F 1 Y -0.003858 0.000000 0.299094 0.229466 0.000000 5 F 1 Z 0.000000 0.134803 0.000000 0.000000 0.510151 6 F 1 S 0.249668 0.000000 -0.076867 0.103837 0.000000 7 F 1 X 0.042788 0.000000 -0.195481 0.400557 0.000000 8 F 1 Y -0.001533 0.000000 0.344425 0.272866 0.000000 9 F 1 Z 0.000000 0.148303 0.000000 0.000000 0.610643 10 N 2 S 0.160273 0.000000 -0.047815 -0.038008 0.000000 11 N 2 S -0.154921 0.000000 0.041617 0.042210 0.000000 12 N 2 X -0.004030 0.000000 0.118111 -0.178233 0.000000 13 N 2 Y 0.078156 0.000000 0.265361 0.107512 0.000000 14 N 2 Z 0.000000 0.386450 0.000000 0.000000 -0.134235 15 N 2 S -0.505492 0.000000 0.237856 0.140668 0.000000 16 N 2 X -0.014550 0.000000 0.138957 -0.213570 0.000000 17 N 2 Y 0.077371 0.000000 0.291908 0.147468 0.000000 18 N 2 Z 0.000000 0.311696 0.000000 0.000000 -0.100035 19 H 3 S -0.109474 -0.222256 -0.079290 0.011795 0.088700 20 H 3 S -0.006373 -0.169886 -0.084867 0.003205 0.031355 21 H 4 S -0.109474 0.222256 -0.079290 0.011795 -0.088700 22 H 4 S -0.006373 0.169886 -0.084867 0.003205 -0.031355 23 O 5 S -0.156270 0.000000 0.009827 0.004919 0.000000 24 O 5 S 0.140980 0.000000 -0.008907 -0.006619 0.000000 25 O 5 X -0.038558 0.000000 -0.072327 0.137750 0.000000 26 O 5 Y 0.041799 0.000000 0.073078 -0.026510 0.000000 27 O 5 Z 0.000000 0.037017 0.000000 0.000000 -0.034308 28 O 5 S 0.505923 0.000000 -0.050580 -0.003553 0.000000 29 O 5 X -0.021136 0.000000 -0.061797 0.158047 0.000000 30 O 5 Y 0.040174 0.000000 0.075044 -0.027394 0.000000 31 O 5 Z 0.000000 0.037004 0.000000 0.000000 -0.048641 32 H 6 S 0.098794 0.000000 0.066082 -0.061283 0.000000 33 H 6 S 0.048927 0.000000 0.082062 -0.064176 0.000000 11 12 13 14 15 -0.2364 -0.2012 -0.1070 -0.0668 0.4928 A' A' A'' A' A' 1 F 1 S 0.004067 -0.000760 0.000000 -0.012032 -0.006770 2 F 1 S -0.003842 -0.003756 0.000000 0.005999 0.005002 3 F 1 X -0.098494 -0.080762 0.000000 -0.213911 0.037883 4 F 1 Y 0.247350 -0.267221 0.000000 0.060304 -0.021239 5 F 1 Z 0.000000 0.000000 0.029473 0.000000 0.000000 6 F 1 S -0.023300 0.019762 0.000000 0.069550 0.050694 7 F 1 X -0.120362 -0.114343 0.000000 -0.295719 0.046415 8 F 1 Y 0.300231 -0.320200 0.000000 0.081265 -0.032548 9 F 1 Z 0.000000 0.000000 0.031503 0.000000 0.000000 10 N 2 S 0.044231 -0.039841 0.000000 0.062120 -0.121417 11 N 2 S -0.047027 0.036934 0.000000 -0.070097 0.032019 12 N 2 X 0.076383 -0.014651 0.000000 -0.029026 0.008645 13 N 2 Y -0.146793 0.326970 0.000000 -0.065787 -0.172631 14 N 2 Z 0.000000 0.000000 -0.077205 0.000000 0.000000 15 N 2 S -0.188059 0.183875 0.000000 -0.235214 1.331908 16 N 2 X 0.070965 -0.053960 0.000000 -0.074363 -0.060703 17 N 2 Y -0.161939 0.355127 0.000000 -0.078020 -0.538142 18 N 2 Z 0.000000 0.000000 -0.091463 0.000000 0.000000 19 H 3 S 0.014499 -0.098851 0.040417 -0.038721 -0.049367 20 H 3 S 0.036714 -0.033819 -0.045480 -0.008231 -1.016347 21 H 4 S 0.014499 -0.098851 -0.040417 -0.038721 -0.049367 22 H 4 S 0.036714 -0.033819 0.045480 -0.008231 -1.016347 23 O 5 S -0.071854 -0.045808 0.000000 -0.001579 -0.039304 24 O 5 S 0.053734 0.032096 0.000000 -0.003488 0.015466 25 O 5 X 0.009108 0.112734 0.000000 0.403834 -0.010298 26 O 5 Y -0.293506 -0.189690 0.000000 0.158576 0.042564 27 O 5 Z 0.000000 0.000000 0.494505 0.000000 0.000000 28 O 5 S 0.359761 0.244480 0.000000 0.021847 0.323470 29 O 5 X -0.005103 0.130947 0.000000 0.540101 0.001106 30 O 5 Y -0.327842 -0.204695 0.000000 0.217009 0.113617 31 O 5 Z 0.000000 0.000000 0.645869 0.000000 0.000000 32 H 6 S -0.189519 -0.161663 0.000000 0.000487 -0.009969 33 H 6 S -0.229526 -0.178241 0.000000 -0.037300 -0.336597 16 17 18 19 20 0.5106 0.5743 0.6027 1.3940 1.5081 A' A'' A' A'' A' 1 F 1 S 0.049697 0.000000 0.014789 0.000000 -0.001093 2 F 1 S -0.046324 0.000000 -0.013159 0.000000 0.018016 3 F 1 X 0.250287 0.000000 0.087227 0.000000 -0.034370 4 F 1 Y -0.049123 0.000000 -0.022029 0.000000 0.020108 5 F 1 Z 0.000000 0.023896 0.000000 -0.101859 0.000000 6 F 1 S -0.285783 0.000000 -0.087784 0.000000 -0.040074 7 F 1 X 0.397075 0.000000 0.144040 0.000000 0.048382 8 F 1 Y -0.075736 0.000000 -0.033881 0.000000 0.008554 9 F 1 Z 0.000000 0.038818 0.000000 -0.068041 0.000000 10 N 2 S -0.007777 0.000000 -0.030572 0.000000 -0.008774 11 N 2 S 0.016831 0.000000 0.007468 0.000000 0.053109 12 N 2 X 0.452427 0.000000 0.178824 0.000000 -0.175595 13 N 2 Y 0.020685 0.000000 -0.065660 0.000000 0.517593 14 N 2 Z 0.000000 0.300616 0.000000 -0.031692 0.000000 15 N 2 S -0.073124 0.000000 0.357604 0.000000 0.100538 16 N 2 X 0.673977 0.000000 0.269797 0.000000 0.146120 17 N 2 Y 0.074101 0.000000 -0.181301 0.000000 -0.411511 18 N 2 Z 0.000000 0.978439 0.000000 0.719462 0.000000 19 H 3 S 0.009765 0.046321 -0.027646 0.939806 0.144572 20 H 3 S 0.154825 1.308430 -0.306395 -0.526695 -0.184806 21 H 4 S 0.009765 -0.046321 -0.027646 -0.939806 0.144572 22 H 4 S 0.154825 -1.308430 -0.306395 0.526695 -0.184806 23 O 5 S -0.054825 0.000000 0.056360 0.000000 0.029040 24 O 5 S 0.036623 0.000000 0.000501 0.000000 -0.027970 25 O 5 X 0.153354 0.000000 0.171859 0.000000 0.072554 26 O 5 Y 0.110731 0.000000 -0.215432 0.000000 -0.183791 27 O 5 Z 0.000000 0.060072 0.000000 -0.083011 0.000000 28 O 5 S 0.378225 0.000000 -0.634654 0.000000 -0.012555 29 O 5 X 0.207644 0.000000 0.358725 0.000000 0.165680 30 O 5 Y 0.238901 0.000000 -0.555546 0.000000 -0.309997 31 O 5 Z 0.000000 0.115131 0.000000 -0.042464 0.000000 32 H 6 S 0.015703 0.000000 0.007712 0.000000 1.137634 33 H 6 S -0.418048 0.000000 1.278595 0.000000 -0.591265 21 22 23 24 25 1.5810 1.6533 1.7685 1.8822 2.1661 A' A' A'' A' A'' 1 F 1 S -0.025574 0.001123 0.000000 0.045515 0.000000 2 F 1 S 0.062944 -0.000584 0.000000 -0.072485 0.000000 3 F 1 X -0.088676 -0.038196 0.000000 -0.016519 0.000000 4 F 1 Y -0.054063 -0.104649 0.000000 -0.001994 0.000000 5 F 1 Z 0.000000 0.000000 -0.050339 0.000000 -0.102877 6 F 1 S 0.093583 -0.013190 0.000000 -0.326978 0.000000 7 F 1 X -0.064000 0.007624 0.000000 0.324930 0.000000 8 F 1 Y -0.008613 -0.026137 0.000000 -0.052503 0.000000 9 F 1 Z 0.000000 0.000000 -0.023687 0.000000 0.066383 10 N 2 S 0.086970 0.042522 0.000000 -0.017648 0.000000 11 N 2 S -0.223536 -0.119130 0.000000 0.041567 0.000000 12 N 2 X 0.076453 -0.181214 0.000000 -1.008466 0.000000 13 N 2 Y 0.211939 -0.890610 0.000000 0.058702 0.000000 14 N 2 Z 0.000000 0.000000 -1.103862 0.000000 -0.020689 15 N 2 S 0.026535 -0.221341 0.000000 0.056064 0.000000 16 N 2 X -0.001610 0.206028 0.000000 1.242078 0.000000 17 N 2 Y 0.244032 1.091444 0.000000 -0.109695 0.000000 18 N 2 Z 0.000000 0.000000 1.446587 0.000000 0.041579 19 H 3 S 0.933400 0.206173 -0.147684 -0.034232 0.085741 20 H 3 S -0.544543 0.141015 0.811064 0.017527 -0.168856 21 H 4 S 0.933400 0.206173 0.147684 -0.034232 -0.085741 22 H 4 S -0.544543 0.141015 -0.811064 0.017527 0.168856 23 O 5 S -0.032000 0.001431 0.000000 -0.045998 0.000000 24 O 5 S 0.077865 0.007435 0.000000 0.134210 0.000000 25 O 5 X 0.100436 0.026307 0.000000 0.290278 0.000000 26 O 5 Y 0.003088 -0.199649 0.000000 0.121704 0.000000 27 O 5 Z 0.000000 0.000000 -0.017814 0.000000 1.035076 28 O 5 S 0.059844 0.076327 0.000000 0.061445 0.000000 29 O 5 X 0.023249 0.138573 0.000000 0.005730 0.000000 30 O 5 Y 0.066064 -0.079927 0.000000 0.028819 0.000000 31 O 5 Z 0.000000 0.000000 0.016888 0.000000 -0.973280 32 H 6 S -0.318199 0.574595 0.000000 -0.332664 0.000000 33 H 6 S 0.236130 -0.412769 0.000000 0.339055 0.000000 26 27 28 29 30 2.2551 2.3646 2.5982 2.6016 2.7066 A' A' A'' A' A' 1 F 1 S 0.022066 0.023364 0.000000 0.005715 -0.014725 2 F 1 S -0.069385 -0.067929 0.000000 -0.021144 0.100942 3 F 1 X 0.090716 0.042569 0.000000 0.212979 0.842452 4 F 1 Y 0.053615 -0.224784 0.000000 0.952199 -0.247095 5 F 1 Z 0.000000 0.000000 1.009289 0.000000 0.000000 6 F 1 S -0.085596 -0.107412 0.000000 -0.014877 -0.041099 7 F 1 X 0.048314 0.114936 0.000000 -0.167452 -0.820362 8 F 1 Y -0.054149 0.159943 0.000000 -0.943368 0.252557 9 F 1 Z 0.000000 0.000000 -0.993283 0.000000 0.000000 10 N 2 S 0.014222 0.027683 0.000000 0.017335 0.034280 11 N 2 S -0.193431 -0.360521 0.000000 -0.333230 -0.728935 12 N 2 X -0.184532 -0.237332 0.000000 -0.052614 -0.045335 13 N 2 Y 0.129475 0.048156 0.000000 -0.073687 0.086889 14 N 2 Z 0.000000 0.000000 -0.068901 0.000000 0.000000 15 N 2 S 0.191845 0.446659 0.000000 0.421519 0.829877 16 N 2 X 0.382660 0.535970 0.000000 0.092602 -0.302633 17 N 2 Y -0.220933 -0.085975 0.000000 0.158820 -0.236066 18 N 2 Z 0.000000 0.000000 0.222023 0.000000 0.000000 19 H 3 S -0.046138 0.079516 0.125422 0.081128 -0.088063 20 H 3 S -0.044873 -0.263705 -0.108664 -0.175344 -0.201931 21 H 4 S -0.046138 0.079516 -0.125422 0.081128 -0.088063 22 H 4 S -0.044873 -0.263705 0.108664 -0.175344 -0.201931 23 O 5 S -0.044345 0.002727 0.000000 0.001428 0.031823 24 O 5 S 0.207126 0.030186 0.000000 0.011480 -0.283102 25 O 5 X -0.446983 -0.846479 0.000000 -0.097873 0.238428 26 O 5 Y -0.877085 0.507580 0.000000 0.158638 -0.024091 27 O 5 Z 0.000000 0.000000 0.100277 0.000000 0.000000 28 O 5 S 0.013026 -0.139704 0.000000 -0.031361 0.246017 29 O 5 X 0.440246 1.010084 0.000000 0.146373 -0.381385 30 O 5 Y 0.984061 -0.636051 0.000000 -0.233228 0.047578 31 O 5 Z 0.000000 0.000000 -0.125798 0.000000 0.000000 32 H 6 S -0.303612 0.132136 0.000000 0.094492 0.014614 33 H 6 S -0.016618 0.388784 0.000000 0.046891 -0.191436 31 32 33 2.8947 3.5351 4.1683 A' A' A' 1 F 1 S 0.069512 0.005132 0.103465 2 F 1 S -0.403992 -0.044782 -1.473135 3 F 1 X -0.500917 0.018780 0.260959 4 F 1 Y -0.008166 0.062943 -0.032725 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.103436 0.003616 1.587537 7 F 1 X 0.747036 -0.018297 -0.617132 8 F 1 Y -0.003469 -0.101266 0.074344 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.003914 0.016891 0.035581 11 N 2 S -1.345201 0.673131 0.533162 12 N 2 X 0.040743 -0.207465 0.164285 13 N 2 Y 0.126750 -0.051529 -0.040078 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 2.057778 -1.019842 -0.980738 16 N 2 X 0.074247 0.523812 -0.682439 17 N 2 Y -0.568174 0.306446 0.286664 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.307476 0.277803 0.234613 20 H 3 S -0.371548 0.056207 0.056449 21 H 4 S -0.307476 0.277803 0.234613 22 H 4 S -0.371548 0.056207 0.056449 23 O 5 S 0.042668 0.080055 -0.004132 24 O 5 S -0.448235 -1.494361 0.177657 25 O 5 X 0.189794 -0.176718 0.042276 26 O 5 Y -0.063860 -0.157942 0.040051 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.431791 1.699130 -0.242056 29 O 5 X -0.348057 0.337742 -0.107195 30 O 5 Y 0.128843 0.424647 -0.107203 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.035280 -0.289739 0.081605 33 H 6 S -0.213108 -0.283692 -0.017725 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 46.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -468.5920594164 TWO ELECTRON ENERGY = 168.1912575182 NUCLEAR REPULSION ENERGY = 71.3651640667 ------------------ TOTAL ENERGY = -229.0356378315 ELECTRON-ELECTRON POTENTIAL ENERGY = 168.1912575182 NUCLEUS-ELECTRON POTENTIAL ENERGY = -697.6150061875 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 71.3651640667 ------------------ TOTAL POTENTIAL ENERGY = -458.0585846027 TOTAL KINETIC ENERGY = 229.0229467711 VIRIAL RATIO (V/T) = 2.0000554139 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999194 0.000000 0.000256 1.772651 0.104677 2 0.000783 0.000243 1.995661 0.203367 0.645126 3 0.000011 0.000022 0.001995 0.011373 0.067882 4 0.000011 0.000022 0.001995 0.011373 0.067882 5 0.000000 1.998459 0.000086 0.001187 1.004554 6 0.000000 0.001254 0.000006 0.000049 0.109880 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.141916 0.155012 0.919675 1.293094 1.832527 2 0.818081 1.085747 0.826504 0.489575 0.089029 3 0.081556 0.371987 0.054849 0.000487 0.032767 4 0.081556 0.371987 0.054849 0.000487 0.032767 5 0.766342 0.015266 0.099591 0.187922 0.012910 6 0.110548 0.000000 0.044532 0.028436 0.000000 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 0.501839 0.511531 0.004694 0.344808 2 0.266330 0.755561 0.026200 0.120142 3 0.003794 0.040391 0.007403 0.004469 4 0.003794 0.040391 0.007403 0.004469 5 0.906147 0.460230 1.954301 1.523393 6 0.318097 0.191896 0.000000 0.002719 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98458 1.98137 2 F 1 S 0.43215 0.60937 3 F 1 X 0.69153 0.69884 4 F 1 Y 0.87934 0.89466 5 F 1 Z 0.88303 0.89876 6 F 1 S 1.56169 1.31809 7 F 1 X 0.93955 0.93684 8 F 1 Y 1.10080 1.08634 9 F 1 Z 1.10920 1.09196 10 N 2 S 1.99001 1.98275 11 N 2 S 0.43115 0.58499 12 N 2 X 0.22162 0.21211 13 N 2 Y 0.75656 0.75288 14 N 2 Z 0.60843 0.57155 15 N 2 S 1.40006 0.93035 16 N 2 X 0.39432 0.49090 17 N 2 Y 0.92765 0.93401 18 N 2 Z 0.59254 0.64956 19 H 3 S 0.48097 0.48839 20 H 3 S 0.19802 0.34509 21 H 4 S 0.48097 0.48839 22 H 4 S 0.19802 0.34509 23 O 5 S 1.98553 1.98113 24 O 5 S 0.40525 0.58411 25 O 5 X 0.68124 0.69504 26 O 5 Y 0.55212 0.53907 27 O 5 Z 0.81675 0.83981 28 O 5 S 1.53119 1.20025 29 O 5 X 0.99355 0.97797 30 O 5 Y 0.79902 0.84228 31 O 5 Z 1.16573 1.14393 32 H 6 S 0.45633 0.47292 33 H 6 S 0.35109 0.43120 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5728521 2 0.0277693 6.6744009 3 -0.0095544 0.3048897 0.4131976 4 -0.0095544 0.3048897 -0.0352117 0.4131976 5 0.0004325 0.0158726 0.0076611 0.0076611 8.6941520 6 -0.0000711 -0.0054755 -0.0019948 -0.0019948 0.2046090 6 6 0.6123429 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.581874 -0.581874 9.516225 -0.516225 2 N 7.322347 -0.322347 7.109102 -0.109102 3 H 0.678988 0.321012 0.833478 0.166522 4 H 0.678988 0.321012 0.833478 0.166522 5 O 8.930388 -0.930388 8.803591 -0.803591 6 H 0.807416 0.192584 0.904126 0.095874 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.613 0.518 1 5 3.504 0.076 2 3 0.997 0.840 2 4 0.997 0.840 2 5 1.936 0.308 5 6 0.983 0.920 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.622 0.622 0.000 2 N 2.508 2.508 0.000 3 H 0.884 0.884 0.000 4 H 0.884 0.884 0.000 5 O 1.356 1.356 0.000 6 H 0.928 0.928 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.068226 0.010408 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.771774 -0.305055 0.000000 1.797844 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 47.83% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.36E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0356378315 E(1)= 0.0 E(2)= -0.3510263495 E(MP2)= -229.3866641811 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2669128372 E(2T)= -0.0841135123 E(2ST)= -0.3483332421 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3839710736 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 54.55% ---- SURFACE MAPPING GEOMETRY ---- COORD 1=-0.100 COORD 2= 0.000 HAS ENERGY VALUE -229.386664 F 1.61007 -0.04025 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.89359 -0.11588 0.00000 H -2.23406 0.80616 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.0425947035 -0.0760569835 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.3919790805 -0.1878709561 0.0000000000 H 1.0 -4.0353718180 1.5545435943 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.6125469 * 1.8984440 * 1.8984440 * 3.4055441 2 N 1.6125469 * 0.0000000 0.9966981 * 0.9966981 * 1.8359887 * 3 H 1.8984440 * 0.9966981 * 0.0000000 1.6184996 * 1.9202793 * 4 H 1.8984440 * 0.9966981 * 1.6184996 * 0.0000000 1.9202793 * 5 O 3.4055441 1.8359887 * 1.9202793 * 1.9202793 * 0.0000000 6 H 3.8436074 2.2388667 * 2.5153516 * 2.5153516 * 0.9828978 * 6 H 1 F 3.8436074 2 N 2.2388667 * 3 H 2.5153516 * 4 H 2.5153516 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 53.57% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 549 INTEGRALS, T= 0.00 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 = 449 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2585 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7245 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10967 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 978 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2607 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13915 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 6396 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =12743 SCHWARZ INEQUALITY TEST SKIPPED 853 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 66803 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 53.45% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 72.8106396665 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0296065183 -229.0296065183 0.014269642 0.011884509 2 1 0 -229.0307625160 -0.0011559977 0.009997413 0.002862512 3 2 0 -229.0309080653 -0.0001455493 0.003893357 0.000972946 4 3 0 -229.0309239039 -0.0000158386 0.001227640 0.000518201 5 4 0 -229.0309263792 -0.0000024753 0.000379110 0.000113782 6 5 0 -229.0309265900 -0.0000002109 0.000180935 0.000049952 7 6 0 -229.0309266170 -0.0000000270 0.000054041 0.000026008 8 7 0 -229.0309266209 -0.0000000039 0.000010402 0.000007734 9 8 0 -229.0309266213 -0.0000000004 0.000003433 0.000002555 10 9 0 -229.0309266214 0.0000000000 0.000000960 0.000000586 11 10 0 -229.0309266214 0.0000000000 0.000000245 0.000000079 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0309266214 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7448 -20.0524 -15.3105 -1.1860 -0.9586 A' A' A' A' A' 1 F 1 S 0.981836 -0.000046 -0.000239 -0.237094 0.057218 2 F 1 S 0.094833 -0.000664 -0.001751 0.222238 -0.050344 3 F 1 X -0.001881 0.000236 0.000309 -0.030748 -0.026176 4 F 1 Y 0.000199 -0.000201 0.000034 -0.000208 0.001387 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.029272 0.002004 0.005381 0.753328 -0.206185 7 F 1 X 0.005384 -0.001458 -0.004488 -0.031573 -0.012700 8 F 1 Y -0.000669 0.000771 0.000338 -0.002842 0.001752 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000496 -0.000334 0.985987 -0.064880 -0.116128 11 N 2 S -0.002918 -0.001997 0.098808 0.064379 0.114481 12 N 2 X -0.001481 0.001550 0.000106 0.037431 -0.042097 13 N 2 Y 0.000178 0.000145 -0.004182 -0.024673 -0.049685 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.006632 0.003634 -0.051722 0.177809 0.342527 16 N 2 X 0.008185 -0.006942 0.000307 0.030566 -0.030461 17 N 2 Y -0.001910 -0.001293 0.010478 -0.021186 -0.045989 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001872 -0.001747 0.003302 0.031464 0.076770 20 H 3 S 0.000495 0.001148 0.010066 0.006628 0.012390 21 H 4 S -0.001872 -0.001747 0.003302 0.031464 0.076770 22 H 4 S 0.000495 0.001148 0.010066 0.006628 0.012390 23 O 5 S -0.000113 0.983209 -0.000161 -0.008289 -0.185582 24 O 5 S -0.000739 0.095183 -0.001534 0.008670 0.173070 25 O 5 X -0.000344 0.000512 -0.000619 0.005256 0.016455 26 O 5 Y -0.000209 0.002840 -0.000228 0.001533 0.045893 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001734 -0.035388 0.003395 0.022231 0.571377 29 O 5 X 0.001659 -0.002308 0.003959 0.000598 0.011338 30 O 5 Y 0.000852 -0.005936 0.001255 0.002640 0.041021 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000657 0.002643 -0.000987 0.003022 0.099139 33 H 6 S 0.000642 0.007292 0.000710 0.000433 0.039834 6 7 8 9 10 -0.8344 -0.4522 -0.3342 -0.2982 -0.2437 A' A'' A' A' A'' 1 F 1 S 0.069998 0.000000 0.021431 -0.020242 0.000000 2 F 1 S -0.060423 0.000000 -0.020436 0.018344 0.000000 3 F 1 X -0.065294 0.000000 -0.197515 0.293695 0.000000 4 F 1 Y 0.003900 0.000000 0.231306 0.247503 0.000000 5 F 1 Z 0.000000 0.124069 0.000000 0.000000 0.509294 6 F 1 S -0.268139 0.000000 -0.095761 0.098434 0.000000 7 F 1 X -0.044590 0.000000 -0.230590 0.340987 0.000000 8 F 1 Y 0.002044 0.000000 0.264317 0.294359 0.000000 9 F 1 Z 0.000000 0.135783 0.000000 0.000000 0.613697 10 N 2 S -0.171100 0.000000 -0.047955 -0.044300 0.000000 11 N 2 S 0.163341 0.000000 0.043043 0.045556 0.000000 12 N 2 X 0.004046 0.000000 0.137153 -0.160533 0.000000 13 N 2 Y -0.083041 0.000000 0.245960 0.175293 0.000000 14 N 2 Z 0.000000 0.385399 0.000000 0.000000 -0.121473 15 N 2 S 0.542529 0.000000 0.234574 0.182263 0.000000 16 N 2 X 0.006111 0.000000 0.167177 -0.193684 0.000000 17 N 2 Y -0.082715 0.000000 0.268654 0.220941 0.000000 18 N 2 Z 0.000000 0.310793 0.000000 0.000000 -0.089038 19 H 3 S 0.116152 -0.222512 -0.073259 -0.014226 0.082025 20 H 3 S 0.009155 -0.173229 -0.083125 -0.022241 0.027303 21 H 4 S 0.116152 0.222512 -0.073259 -0.014226 -0.082025 22 H 4 S 0.009155 0.173229 -0.083125 -0.022241 -0.027303 23 O 5 S 0.141089 0.000000 0.017917 0.008464 0.000000 24 O 5 S -0.125877 0.000000 -0.014495 -0.010595 0.000000 25 O 5 X 0.046822 0.000000 -0.109242 0.154587 0.000000 26 O 5 Y -0.039484 0.000000 0.117563 -0.007261 0.000000 27 O 5 Z 0.000000 0.051226 0.000000 0.000000 -0.054201 28 O 5 S -0.465885 0.000000 -0.090985 -0.019268 0.000000 29 O 5 X 0.023939 0.000000 -0.101618 0.183560 0.000000 30 O 5 Y -0.039221 0.000000 0.122783 -0.006321 0.000000 31 O 5 Z 0.000000 0.052659 0.000000 0.000000 -0.075571 32 H 6 S -0.092590 0.000000 0.104290 -0.055244 0.000000 33 H 6 S -0.046941 0.000000 0.124490 -0.057796 0.000000 11 12 13 14 15 -0.2423 -0.1899 -0.1198 -0.0670 0.4970 A' A' A'' A' A' 1 F 1 S 0.005945 0.000606 0.000000 -0.012635 -0.005554 2 F 1 S -0.005937 0.004104 0.000000 0.006847 0.003777 3 F 1 X -0.117961 0.101311 0.000000 -0.246660 0.043294 4 F 1 Y 0.239833 0.313945 0.000000 0.074104 -0.022247 5 F 1 Z 0.000000 0.000000 0.048552 0.000000 0.000000 6 F 1 S -0.029761 -0.019559 0.000000 0.070699 0.043654 7 F 1 X -0.144544 0.140095 0.000000 -0.335628 0.055576 8 F 1 Y 0.290838 0.379457 0.000000 0.097911 -0.034605 9 F 1 Z 0.000000 0.000000 0.055121 0.000000 0.000000 10 N 2 S 0.028731 0.039657 0.000000 0.069587 -0.120707 11 N 2 S -0.031523 -0.036350 0.000000 -0.077055 0.032117 12 N 2 X 0.085000 0.013917 0.000000 -0.028520 0.014557 13 N 2 Y -0.051619 -0.335647 0.000000 -0.085074 -0.168064 14 N 2 Z 0.000000 0.000000 -0.097077 0.000000 0.000000 15 N 2 S -0.115349 -0.188914 0.000000 -0.261796 1.315999 16 N 2 X 0.078812 0.048143 0.000000 -0.056710 -0.046722 17 N 2 Y -0.055110 -0.364171 0.000000 -0.105023 -0.526646 18 N 2 Z 0.000000 0.000000 -0.108210 0.000000 0.000000 19 H 3 S -0.009941 0.104243 0.051445 -0.041136 -0.045801 20 H 3 S 0.019158 0.044698 -0.033508 -0.026370 -0.996667 21 H 4 S -0.009941 0.104243 -0.051445 -0.041136 -0.045801 22 H 4 S 0.019158 0.044698 0.033508 -0.026370 -0.996667 23 O 5 S -0.076353 0.034199 0.000000 -0.005354 -0.043004 24 O 5 S 0.057678 -0.023920 0.000000 -0.001613 0.016842 25 O 5 X -0.002935 -0.109244 0.000000 0.385403 -0.025460 26 O 5 Y -0.316661 0.137465 0.000000 0.151664 0.051726 27 O 5 Z 0.000000 0.000000 0.493279 0.000000 0.000000 28 O 5 S 0.381683 -0.185667 0.000000 0.044704 0.364618 29 O 5 X -0.017375 -0.129891 0.000000 0.519821 -0.030732 30 O 5 Y -0.355775 0.145888 0.000000 0.210823 0.133419 31 O 5 Z 0.000000 0.000000 0.641837 0.000000 0.000000 32 H 6 S -0.198822 0.126764 0.000000 -0.000233 -0.010275 33 H 6 S -0.231250 0.137407 0.000000 -0.049264 -0.398792 16 17 18 19 20 0.5333 0.5811 0.6030 1.4043 1.5057 A' A'' A' A'' A' 1 F 1 S 0.046449 0.000000 0.022916 0.000000 -0.000916 2 F 1 S -0.043494 0.000000 -0.020311 0.000000 0.015696 3 F 1 X 0.222465 0.000000 0.125826 0.000000 -0.030244 4 F 1 Y -0.042692 0.000000 -0.031084 0.000000 0.017062 5 F 1 Z 0.000000 0.024531 0.000000 -0.101680 0.000000 6 F 1 S -0.268056 0.000000 -0.136669 0.000000 -0.035253 7 F 1 X 0.354982 0.000000 0.209629 0.000000 0.042346 8 F 1 Y -0.066039 0.000000 -0.048169 0.000000 0.009913 9 F 1 Z 0.000000 0.040000 0.000000 -0.069893 0.000000 10 N 2 S 0.006442 0.000000 -0.032594 0.000000 -0.010952 11 N 2 S 0.011709 0.000000 0.009240 0.000000 0.057051 12 N 2 X 0.419621 0.000000 0.258321 0.000000 -0.157654 13 N 2 Y 0.036068 0.000000 -0.066442 0.000000 0.479466 14 N 2 Z 0.000000 0.298398 0.000000 -0.030416 0.000000 15 N 2 S -0.206496 0.000000 0.369770 0.000000 0.093161 16 N 2 X 0.629940 0.000000 0.403059 0.000000 0.120704 17 N 2 Y 0.125357 0.000000 -0.189457 0.000000 -0.374464 18 N 2 Z 0.000000 0.980264 0.000000 0.719561 0.000000 19 H 3 S 0.011386 0.044683 -0.029013 0.942043 0.108873 20 H 3 S 0.244748 1.313388 -0.322178 -0.532473 -0.155067 21 H 4 S 0.011386 -0.044683 -0.029013 -0.942043 0.108873 22 H 4 S 0.244748 -1.313388 -0.322178 0.532473 -0.155067 23 O 5 S -0.067009 0.000000 0.040539 0.000000 0.031873 24 O 5 S 0.039671 0.000000 0.010042 0.000000 -0.038490 25 O 5 X 0.135291 0.000000 0.206237 0.000000 0.049668 26 O 5 Y 0.147874 0.000000 -0.187991 0.000000 -0.194958 27 O 5 Z 0.000000 0.060757 0.000000 -0.076345 0.000000 28 O 5 S 0.505858 0.000000 -0.515438 0.000000 -0.004691 29 O 5 X 0.174069 0.000000 0.417112 0.000000 0.173717 30 O 5 Y 0.335315 0.000000 -0.494650 0.000000 -0.306701 31 O 5 Z 0.000000 0.123254 0.000000 -0.063589 0.000000 32 H 6 S 0.014430 0.000000 0.016903 0.000000 1.176949 33 H 6 S -0.629000 0.000000 1.173108 0.000000 -0.627381 21 22 23 24 25 1.5960 1.6644 1.7779 1.9294 2.1550 A' A' A'' A' A'' 1 F 1 S -0.026374 -0.001044 0.000000 0.049366 0.000000 2 F 1 S 0.063230 0.003190 0.000000 -0.082189 0.000000 3 F 1 X -0.084441 -0.040444 0.000000 -0.012591 0.000000 4 F 1 Y -0.048434 -0.110027 0.000000 -0.017553 0.000000 5 F 1 Z 0.000000 0.000000 -0.049705 0.000000 -0.103513 6 F 1 S 0.101099 -0.000317 0.000000 -0.347544 0.000000 7 F 1 X -0.069865 -0.003802 0.000000 0.347834 0.000000 8 F 1 Y -0.005234 -0.026846 0.000000 -0.051228 0.000000 9 F 1 Z 0.000000 0.000000 -0.024887 0.000000 0.064275 10 N 2 S 0.086261 0.049619 0.000000 -0.007508 0.000000 11 N 2 S -0.227041 -0.138502 0.000000 -0.018369 0.000000 12 N 2 X 0.117487 -0.141965 0.000000 -1.040639 0.000000 13 N 2 Y 0.286782 -0.891288 0.000000 0.064810 0.000000 14 N 2 Z 0.000000 0.000000 -1.104868 0.000000 -0.023136 15 N 2 S 0.049974 -0.224919 0.000000 0.097205 0.000000 16 N 2 X -0.033727 0.184381 0.000000 1.356175 0.000000 17 N 2 Y 0.160450 1.124534 0.000000 -0.097847 0.000000 18 N 2 Z 0.000000 0.000000 1.445096 0.000000 0.049799 19 H 3 S 0.927716 0.261652 -0.145948 0.021880 0.078023 20 H 3 S -0.567566 0.107820 0.806451 -0.035540 -0.173095 21 H 4 S 0.927716 0.261652 0.145948 0.021880 -0.078023 22 H 4 S -0.567566 0.107820 -0.806451 -0.035540 0.173095 23 O 5 S -0.030614 -0.001046 0.000000 -0.050228 0.000000 24 O 5 S 0.073612 0.004779 0.000000 0.133467 0.000000 25 O 5 X 0.087519 -0.001756 0.000000 0.239270 0.000000 26 O 5 Y 0.006205 -0.206232 0.000000 0.091800 0.000000 27 O 5 Z 0.000000 0.000000 -0.021673 0.000000 1.035375 28 O 5 S 0.068935 0.103893 0.000000 0.130900 0.000000 29 O 5 X 0.037700 0.168594 0.000000 0.113586 0.000000 30 O 5 Y 0.043710 -0.068548 0.000000 0.045674 0.000000 31 O 5 Z 0.000000 0.000000 0.011203 0.000000 -0.980836 32 H 6 S -0.281218 0.531771 0.000000 -0.300191 0.000000 33 H 6 S 0.222977 -0.399133 0.000000 0.337356 0.000000 26 27 28 29 30 2.2467 2.3558 2.6202 2.6237 2.7251 A' A' A'' A' A' 1 F 1 S 0.019191 0.019735 0.000000 0.005489 -0.014530 2 F 1 S -0.060601 -0.054767 0.000000 -0.020136 0.100304 3 F 1 X 0.087884 0.030621 0.000000 0.209767 0.842452 4 F 1 Y 0.064014 -0.205712 0.000000 0.955140 -0.250401 5 F 1 Z 0.000000 0.000000 1.010392 0.000000 0.000000 6 F 1 S -0.073505 -0.097620 0.000000 -0.014509 -0.041648 7 F 1 X 0.033841 0.105270 0.000000 -0.165328 -0.817592 8 F 1 Y -0.056932 0.142651 0.000000 -0.944466 0.255369 9 F 1 Z 0.000000 0.000000 -0.992653 0.000000 0.000000 10 N 2 S 0.015553 0.029150 0.000000 0.017155 0.033969 11 N 2 S -0.144993 -0.272238 0.000000 -0.330495 -0.752414 12 N 2 X -0.120789 -0.172193 0.000000 -0.047911 -0.045695 13 N 2 Y 0.136138 0.047678 0.000000 -0.074530 0.088220 14 N 2 Z 0.000000 0.000000 -0.068546 0.000000 0.000000 15 N 2 S 0.093594 0.286260 0.000000 0.416675 0.874360 16 N 2 X 0.337578 0.515497 0.000000 0.090179 -0.310450 17 N 2 Y -0.226751 -0.053276 0.000000 0.163270 -0.245294 18 N 2 Z 0.000000 0.000000 0.221760 0.000000 0.000000 19 H 3 S -0.045607 0.081794 0.125153 0.078861 -0.091608 20 H 3 S -0.022633 -0.238944 -0.111677 -0.174168 -0.211295 21 H 4 S -0.045607 0.081794 -0.125153 0.078861 -0.091608 22 H 4 S -0.022633 -0.238944 0.111677 -0.174168 -0.211295 23 O 5 S -0.044830 -0.000983 0.000000 0.000954 0.036046 24 O 5 S 0.208149 0.046442 0.000000 0.016733 -0.305202 25 O 5 X -0.458675 -0.882905 0.000000 -0.093743 0.185424 26 O 5 Y -0.880980 0.501537 0.000000 0.157605 -0.022151 27 O 5 Z 0.000000 0.000000 0.101620 0.000000 0.000000 28 O 5 S 0.017737 -0.131742 0.000000 -0.032220 0.239144 29 O 5 X 0.454816 1.073818 0.000000 0.143534 -0.354101 30 O 5 Y 0.999545 -0.631748 0.000000 -0.239941 0.039525 31 O 5 Z 0.000000 0.000000 -0.133494 0.000000 0.000000 32 H 6 S -0.312949 0.127166 0.000000 0.099775 0.018442 33 H 6 S -0.010082 0.409069 0.000000 0.044074 -0.190916 31 32 33 2.9127 3.5794 4.1979 A' A' A' 1 F 1 S 0.069224 0.008759 0.103209 2 F 1 S -0.401185 -0.079713 -1.474941 3 F 1 X -0.504400 0.020684 0.262410 4 F 1 Y -0.011607 0.071452 -0.035930 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.102493 0.027341 1.595568 7 F 1 X 0.748972 -0.019266 -0.623241 8 F 1 Y 0.000696 -0.115294 0.080712 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.004223 0.024231 0.033302 11 N 2 S -1.350518 0.749852 0.492128 12 N 2 X 0.048278 -0.202434 0.175155 13 N 2 Y 0.128260 -0.053141 -0.038879 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 2.072458 -1.183337 -0.906570 16 N 2 X 0.061905 0.607566 -0.733676 17 N 2 Y -0.574665 0.343014 0.270389 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.310557 0.311532 0.217634 20 H 3 S -0.373271 0.059795 0.052663 21 H 4 S -0.310557 0.311532 0.217634 22 H 4 S -0.373271 0.059795 0.052663 23 O 5 S 0.046734 0.072613 -0.004730 24 O 5 S -0.466560 -1.493887 0.224458 25 O 5 X 0.134225 -0.183011 0.051307 26 O 5 Y -0.066334 -0.152090 0.046048 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.422091 1.762575 -0.317962 29 O 5 X -0.321579 0.423774 -0.141465 30 O 5 Y 0.129237 0.425937 -0.130159 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.033146 -0.306103 0.096132 33 H 6 S -0.212125 -0.249320 -0.017587 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 50.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -471.6150573204 TWO ELECTRON ENERGY = 169.7734910325 NUCLEAR REPULSION ENERGY = 72.8106396665 ------------------ TOTAL ENERGY = -229.0309266214 ELECTRON-ELECTRON POTENTIAL ENERGY = 169.7734910325 NUCLEUS-ELECTRON POTENTIAL ENERGY = -700.7369280178 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 72.8106396665 ------------------ TOTAL POTENTIAL ENERGY = -458.1527973188 TOTAL KINETIC ENERGY = 229.1218706974 VIRIAL RATIO (V/T) = 1.9996030755 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999169 0.000000 0.000243 1.757372 0.094703 2 0.000809 0.000405 1.995582 0.214149 0.522015 3 0.000011 0.000030 0.002002 0.012695 0.052597 4 0.000011 0.000030 0.002002 0.012695 0.052597 5 0.000000 1.998313 0.000162 0.002967 1.157931 6 0.000000 0.001222 0.000010 0.000121 0.120156 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.163290 0.133341 0.749935 1.132627 1.844648 2 0.931035 1.084174 0.801777 0.613832 0.071003 3 0.094600 0.376858 0.049603 0.001907 0.027240 4 0.094600 0.376858 0.049603 0.001907 0.027240 5 0.621658 0.028769 0.244197 0.227811 0.029870 6 0.094817 0.000000 0.104885 0.021916 0.000000 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 0.526640 0.729731 0.013793 0.463095 2 0.101955 0.790373 0.043239 0.154385 3 0.000755 0.046917 0.009561 0.006188 4 0.000755 0.046917 0.009561 0.006188 5 1.034202 0.274769 1.923847 1.364898 6 0.335694 0.111294 0.000000 0.005246 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98456 1.98133 2 F 1 S 0.43035 0.60849 3 F 1 X 0.70530 0.71414 4 F 1 Y 0.87514 0.89099 5 F 1 Z 0.87838 0.89464 6 F 1 S 1.56344 1.31944 7 F 1 X 0.95285 0.94964 8 F 1 Y 1.10516 1.09048 9 F 1 Z 1.11340 1.09573 10 N 2 S 1.99015 1.98273 11 N 2 S 0.42876 0.58579 12 N 2 X 0.22606 0.21585 13 N 2 Y 0.75414 0.75146 14 N 2 Z 0.60689 0.57064 15 N 2 S 1.40228 0.92612 16 N 2 X 0.39476 0.50019 17 N 2 Y 0.93017 0.93545 18 N 2 Z 0.59153 0.64946 19 H 3 S 0.48126 0.49141 20 H 3 S 0.19970 0.34542 21 H 4 S 0.48126 0.49141 22 H 4 S 0.19970 0.34542 23 O 5 S 1.98567 1.98111 24 O 5 S 0.40580 0.58581 25 O 5 X 0.67218 0.68570 26 O 5 Y 0.56054 0.54821 27 O 5 Z 0.82103 0.84423 28 O 5 S 1.52830 1.18608 29 O 5 X 0.96682 0.95216 30 O 5 Y 0.80760 0.84667 31 O 5 Z 1.16146 1.13880 32 H 6 S 0.45329 0.47117 33 H 6 S 0.34207 0.42383 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.6134081 2 0.0179087 6.6892019 3 -0.0116749 0.3115318 0.4181003 4 -0.0116749 0.3115318 -0.0341761 0.4181003 5 0.0007372 0.0027197 -0.0014288 -0.0014288 8.7002971 6 -0.0001177 -0.0081611 -0.0013881 -0.0013881 0.2084959 6 6 0.5979195 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.608586 -0.608586 9.544887 -0.544887 2 N 7.324733 -0.324733 7.117689 -0.117689 3 H 0.680964 0.319036 0.836829 0.163171 4 H 0.680964 0.319036 0.836829 0.163171 5 O 8.909392 -0.909392 8.768768 -0.768768 6 H 0.795360 0.204640 0.894996 0.105004 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.613 0.477 1 5 3.406 0.080 2 3 0.997 0.841 2 4 0.997 0.841 2 5 1.836 0.348 5 6 0.983 0.916 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.587 0.587 0.000 2 N 2.509 2.509 0.000 3 H 0.883 0.883 0.000 4 H 0.883 0.883 0.000 5 O 1.389 1.389 0.000 6 H 0.925 0.925 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.007304 0.020579 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.018294 -0.287863 0.000000 1.058200 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 49.28% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 2.33E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0309266214 E(1)= 0.0 E(2)= -0.3512827733 E(MP2)= -229.3822093947 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2668485234 E(2T)= -0.0844342498 E(2ST)= -0.3483629781 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3792895994 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 55.84% ---- SURFACE MAPPING GEOMETRY ---- COORD 1=-0.100 COORD 2=-0.100 HAS ENERGY VALUE -229.382209 F 1.61007 -0.04025 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.79496 -0.09942 0.00000 H -2.13543 0.82263 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.2294062787 -0.1045539737 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.7647645469 -0.2501089541 0.0000000000 H 1.0 -4.4081572844 1.4923055963 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.7125469 * 1.9842486 * 1.9842486 * 3.7019575 2 N 1.7125469 * 0.0000000 0.9966981 * 0.9966981 * 2.0359887 * 3 H 1.9842486 * 0.9966981 * 0.0000000 1.6184996 * 2.0947896 * 4 H 1.9842486 * 0.9966981 * 1.6184996 * 0.0000000 2.0947896 * 5 O 3.7019575 2.0359887 * 2.0947896 * 2.0947896 * 0.0000000 6 H 4.1290185 2.4208496 * 2.6648185 * 2.6648185 * 0.9828978 * 6 H 1 F 4.1290185 2 N 2.4208496 * 3 H 2.6648185 * 4 H 2.6648185 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 55.13% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 422 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2519 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10808 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 795 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2187 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12051 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 2480 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 8137 SCHWARZ INEQUALITY TEST SKIPPED 989 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 61698 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 56.25% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 68.3041812721 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0325529355 -229.0325529355 0.025209887 0.026694117 2 1 0 -229.0366366734 -0.0040837379 0.017833817 0.006560186 3 2 0 -229.0371451158 -0.0005084425 0.007590990 0.002756212 4 3 0 -229.0372047387 -0.0000596228 0.001944228 0.000641660 5 4 0 -229.0372132597 -0.0000085210 0.000964224 0.000269298 6 5 0 -229.0372144796 -0.0000012200 0.000321474 0.000107180 7 6 0 -229.0372146377 -0.0000001580 0.000177271 0.000031685 8 7 0 -229.0372146582 -0.0000000205 0.000036908 0.000011373 9 8 0 -229.0372146605 -0.0000000023 0.000014980 0.000005127 10 9 0 -229.0372146611 -0.0000000006 0.000006960 0.000002197 11 10 0 -229.0372146613 -0.0000000001 0.000002088 0.000000895 12 11 0 -229.0372146613 0.0000000000 0.000000530 0.000000239 13 12 0 -229.0372146613 0.0000000000 0.000000186 0.000000071 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0372146613 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7665 -20.0481 -15.3443 -1.1830 -0.9401 A' A' A' A' A' 1 F 1 S 0.981786 -0.000027 -0.000210 -0.241920 0.056919 2 F 1 S 0.094155 -0.000416 -0.001866 0.228043 -0.049994 3 F 1 X -0.001612 0.000175 0.000668 -0.021569 -0.034181 4 F 1 Y 0.000152 -0.000134 -0.000065 -0.000902 0.002364 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.027470 0.001140 0.004831 0.772450 -0.206158 7 F 1 X 0.004102 -0.000929 -0.004556 -0.021672 -0.019429 8 F 1 Y -0.000474 0.000485 0.000555 -0.003485 0.002096 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000428 -0.000219 0.985856 -0.055217 -0.146439 11 N 2 S -0.002811 -0.001454 0.097761 0.054522 0.146326 12 N 2 X -0.001525 0.001452 0.000465 0.030582 -0.030465 13 N 2 Y 0.000198 0.000165 -0.004099 -0.021530 -0.066566 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.005644 0.002116 -0.049263 0.155926 0.437972 16 N 2 X 0.006286 -0.004546 -0.000653 0.031981 -0.023514 17 N 2 Y -0.001641 -0.000980 0.009787 -0.018593 -0.060143 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001732 -0.001405 0.002719 0.026833 0.098539 20 H 3 S 0.000538 0.000966 0.010036 0.007594 0.016210 21 H 4 S -0.001732 -0.001405 0.002719 0.026833 0.098539 22 H 4 S 0.000538 0.000966 0.010036 0.007594 0.016210 23 O 5 S -0.000065 0.983138 -0.000070 -0.004243 -0.160990 24 O 5 S -0.000444 0.094349 -0.001131 0.004303 0.151214 25 O 5 X -0.000274 0.000090 -0.000802 0.002902 0.009103 26 O 5 Y -0.000139 0.002833 -0.000259 0.000788 0.040622 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.000863 -0.033525 0.001892 0.011982 0.497544 29 O 5 X 0.001028 -0.000470 0.002800 0.000830 0.002276 30 O 5 Y 0.000498 -0.005707 0.001053 0.001753 0.035646 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000440 0.002266 -0.000754 0.001275 0.088646 33 H 6 S 0.000474 0.007841 0.000511 0.000567 0.038064 6 7 8 9 10 -0.8654 -0.4677 -0.3292 -0.2889 -0.2610 A' A'' A' A' A'' 1 F 1 S -0.052919 0.000000 0.012772 -0.021101 0.000000 2 F 1 S 0.045558 0.000000 -0.013261 0.020442 0.000000 3 F 1 X 0.047479 0.000000 -0.121523 0.353473 0.000000 4 F 1 Y -0.003541 0.000000 0.281965 0.201583 0.000000 5 F 1 Z 0.000000 0.097769 0.000000 0.000000 0.518263 6 F 1 S 0.199597 0.000000 -0.052653 0.097565 0.000000 7 F 1 X 0.030187 0.000000 -0.146372 0.416159 0.000000 8 F 1 Y -0.001424 0.000000 0.327118 0.241499 0.000000 9 F 1 Z 0.000000 0.106732 0.000000 0.000000 0.619246 10 N 2 S 0.151496 0.000000 -0.059718 -0.029316 0.000000 11 N 2 S -0.150795 0.000000 0.052995 0.035120 0.000000 12 N 2 X -0.002401 0.000000 0.090333 -0.179783 0.000000 13 N 2 Y 0.074432 0.000000 0.313082 0.081701 0.000000 14 N 2 Z 0.000000 0.399258 0.000000 0.000000 -0.105339 15 N 2 S -0.470356 0.000000 0.290168 0.099749 0.000000 16 N 2 X -0.013924 0.000000 0.113415 -0.236764 0.000000 17 N 2 Y 0.070936 0.000000 0.344885 0.117652 0.000000 18 N 2 Z 0.000000 0.319536 0.000000 0.000000 -0.076241 19 H 3 S -0.105059 -0.229879 -0.085542 0.015040 0.070470 20 H 3 S -0.005395 -0.169701 -0.085820 0.005112 0.011967 21 H 4 S -0.105059 0.229879 -0.085542 0.015040 -0.070470 22 H 4 S -0.005395 0.169701 -0.085820 0.005112 -0.011967 23 O 5 S -0.168586 0.000000 0.013959 -0.004391 0.000000 24 O 5 S 0.153757 0.000000 -0.012175 0.000744 0.000000 25 O 5 X -0.034695 0.000000 -0.055002 0.141830 0.000000 26 O 5 Y 0.044461 0.000000 0.076483 -0.052368 0.000000 27 O 5 Z 0.000000 0.030140 0.000000 0.000000 -0.020848 28 O 5 S 0.539593 0.000000 -0.069846 0.041028 0.000000 29 O 5 X -0.020655 0.000000 -0.044285 0.163180 0.000000 30 O 5 Y 0.042222 0.000000 0.080635 -0.054363 0.000000 31 O 5 Z 0.000000 0.030885 0.000000 0.000000 -0.030898 32 H 6 S 0.104477 0.000000 0.062068 -0.077726 0.000000 33 H 6 S 0.050517 0.000000 0.080062 -0.081430 0.000000 11 12 13 14 15 -0.2389 -0.2181 -0.1145 -0.0765 0.4481 A' A' A'' A' A' 1 F 1 S 0.005882 -0.000174 0.000000 -0.009460 0.041885 2 F 1 S -0.005340 0.003839 0.000000 0.004336 -0.039909 3 F 1 X -0.125534 0.078277 0.000000 -0.212133 0.254154 4 F 1 Y 0.276941 0.278973 0.000000 0.054205 -0.050955 5 F 1 Z 0.000000 0.000000 0.017943 0.000000 0.000000 6 F 1 S -0.031560 -0.011193 0.000000 0.052513 -0.220538 7 F 1 X -0.151417 0.107523 0.000000 -0.288730 0.382407 8 F 1 Y 0.333337 0.332433 0.000000 0.072522 -0.075234 9 F 1 Z 0.000000 0.000000 0.018239 0.000000 0.000000 10 N 2 S 0.041957 0.037146 0.000000 0.054554 -0.029808 11 N 2 S -0.046789 -0.033493 0.000000 -0.066954 0.022279 12 N 2 X 0.088061 0.009973 0.000000 -0.038147 0.456499 13 N 2 Y -0.145095 -0.296475 0.000000 -0.046107 -0.021993 14 N 2 Z 0.000000 0.000000 -0.062554 0.000000 0.000000 15 N 2 S -0.173072 -0.167917 0.000000 -0.202178 0.183962 16 N 2 X 0.097401 0.045071 0.000000 -0.082432 0.637425 17 N 2 Y -0.158966 -0.315110 0.000000 -0.052220 -0.051452 18 N 2 Z 0.000000 0.000000 -0.076890 0.000000 0.000000 19 H 3 S 0.013288 0.089480 0.032949 -0.037390 -0.005486 20 H 3 S 0.033965 0.021082 -0.049354 0.014429 -0.069468 21 H 4 S 0.013288 0.089480 -0.032949 -0.037390 -0.005486 22 H 4 S 0.033965 0.021082 0.049354 0.014429 -0.069468 23 O 5 S -0.067125 0.050331 0.000000 0.001534 -0.047883 24 O 5 S 0.050297 -0.035581 0.000000 -0.005994 0.034895 25 O 5 X 0.002799 -0.104424 0.000000 0.404349 0.171976 26 O 5 Y -0.273362 0.211524 0.000000 0.157852 0.085658 27 O 5 Z 0.000000 0.000000 0.496953 0.000000 0.000000 28 O 5 S 0.335461 -0.264964 0.000000 0.004227 0.301617 29 O 5 X -0.010653 -0.119731 0.000000 0.540802 0.239603 30 O 5 Y -0.304222 0.227960 0.000000 0.213784 0.172842 31 O 5 Z 0.000000 0.000000 0.646195 0.000000 0.000000 32 H 6 S -0.175872 0.172597 0.000000 -0.000370 0.010696 33 H 6 S -0.212555 0.187776 0.000000 -0.023248 -0.282350 16 17 18 19 20 0.4846 0.5639 0.5906 1.3750 1.4978 A' A'' A' A'' A' 1 F 1 S -0.015336 0.000000 0.006329 0.000000 -0.001798 2 F 1 S 0.012859 0.000000 -0.006096 0.000000 0.017693 3 F 1 X -0.020249 0.000000 0.047076 0.000000 -0.034401 4 F 1 Y -0.011535 0.000000 -0.013246 0.000000 0.019322 5 F 1 Z 0.000000 0.025793 0.000000 -0.099152 0.000000 6 F 1 S 0.096253 0.000000 -0.032785 0.000000 -0.027256 7 F 1 X -0.046708 0.000000 0.072086 0.000000 0.039719 8 F 1 Y -0.017041 0.000000 -0.019472 0.000000 0.002059 9 F 1 Z 0.000000 0.041439 0.000000 -0.048574 0.000000 10 N 2 S -0.117072 0.000000 -0.026229 0.000000 -0.003144 11 N 2 S 0.027800 0.000000 0.004402 0.000000 0.051162 12 N 2 X -0.073114 0.000000 0.110045 0.000000 -0.181203 13 N 2 Y -0.175696 0.000000 -0.065654 0.000000 0.529043 14 N 2 Z 0.000000 0.304343 0.000000 -0.036327 0.000000 15 N 2 S 1.318990 0.000000 0.329048 0.000000 0.080224 16 N 2 X -0.177188 0.000000 0.152879 0.000000 0.149345 17 N 2 Y -0.543241 0.000000 -0.172521 0.000000 -0.397655 18 N 2 Z 0.000000 0.974555 0.000000 0.721018 0.000000 19 H 3 S -0.054741 0.048315 -0.029343 0.935754 0.209592 20 H 3 S -1.026044 1.302614 -0.290381 -0.517238 -0.216431 21 H 4 S -0.054741 -0.048315 -0.029343 -0.935754 0.209592 22 H 4 S -1.026044 -1.302614 -0.290381 0.517238 -0.216431 23 O 5 S -0.029768 0.000000 0.066394 0.000000 0.026313 24 O 5 S 0.009452 0.000000 -0.006735 0.000000 -0.017190 25 O 5 X -0.024442 0.000000 0.143967 0.000000 0.098482 26 O 5 Y 0.025939 0.000000 -0.231151 0.000000 -0.181024 27 O 5 Z 0.000000 0.057794 0.000000 -0.086304 0.000000 28 O 5 S 0.251530 0.000000 -0.703016 0.000000 -0.018729 29 O 5 X -0.012958 0.000000 0.311301 0.000000 0.152379 30 O 5 Y 0.081309 0.000000 -0.584366 0.000000 -0.308657 31 O 5 Z 0.000000 0.103040 0.000000 -0.023971 0.000000 32 H 6 S -0.012677 0.000000 0.004050 0.000000 1.108743 33 H 6 S -0.262704 0.000000 1.328695 0.000000 -0.570913 21 22 23 24 25 1.5513 1.6312 1.7525 1.8316 2.1569 A' A' A'' A' A'' 1 F 1 S -0.023425 0.003393 0.000000 0.041063 0.000000 2 F 1 S 0.059965 -0.006816 0.000000 -0.076865 0.000000 3 F 1 X -0.096103 -0.024506 0.000000 0.033745 0.000000 4 F 1 Y -0.057978 -0.094690 0.000000 -0.002338 0.000000 5 F 1 Z 0.000000 0.000000 -0.050614 0.000000 -0.084161 6 F 1 S 0.074822 -0.018570 0.000000 -0.232313 0.000000 7 F 1 X -0.052743 0.013958 0.000000 0.239727 0.000000 8 F 1 Y -0.005238 -0.010882 0.000000 -0.040731 0.000000 9 F 1 Z 0.000000 0.000000 -0.006916 0.000000 0.054422 10 N 2 S 0.085565 0.034417 0.000000 -0.016190 0.000000 11 N 2 S -0.202879 -0.089078 0.000000 0.077911 0.000000 12 N 2 X 0.067180 -0.199586 0.000000 -0.988508 0.000000 13 N 2 Y 0.100496 -0.901510 0.000000 0.063501 0.000000 14 N 2 Z 0.000000 0.000000 -1.101493 0.000000 -0.013212 15 N 2 S -0.017643 -0.238543 0.000000 -0.029945 0.000000 16 N 2 X 0.014363 0.205945 0.000000 1.102486 0.000000 17 N 2 Y 0.362567 1.060941 0.000000 -0.101107 0.000000 18 N 2 Z 0.000000 0.000000 1.444272 0.000000 0.029511 19 H 3 S 0.931000 0.128195 -0.153586 -0.048150 0.091469 20 H 3 S -0.503335 0.193078 0.819473 0.049323 -0.168576 21 H 4 S 0.931000 0.128195 0.153586 -0.048150 -0.091469 22 H 4 S -0.503335 0.193078 -0.819473 0.049323 0.168576 23 O 5 S -0.032688 0.004547 0.000000 -0.041115 0.000000 24 O 5 S 0.081800 0.006728 0.000000 0.131039 0.000000 25 O 5 X 0.114845 0.044800 0.000000 0.314193 0.000000 26 O 5 Y 0.004245 -0.186522 0.000000 0.131281 0.000000 27 O 5 Z 0.000000 0.000000 -0.009216 0.000000 1.035360 28 O 5 S 0.047310 0.051256 0.000000 0.011841 0.000000 29 O 5 X 0.000806 0.106175 0.000000 -0.072767 0.000000 30 O 5 Y 0.086529 -0.089073 0.000000 0.022778 0.000000 31 O 5 Z 0.000000 0.000000 0.016663 0.000000 -0.970380 32 H 6 S -0.355714 0.598320 0.000000 -0.350600 0.000000 33 H 6 S 0.247106 -0.420426 0.000000 0.331188 0.000000 26 27 28 29 30 2.2374 2.3466 2.5938 2.5967 2.6588 A' A' A' A'' A' 1 F 1 S 0.022676 0.021075 0.003215 0.000000 -0.008228 2 F 1 S -0.076665 -0.069448 -0.013381 0.000000 0.051664 3 F 1 X 0.133148 0.114566 0.316862 0.000000 0.693833 4 F 1 Y 0.016465 -0.198052 0.918965 0.000000 -0.371808 5 F 1 Z 0.000000 0.000000 0.000000 1.010622 0.000000 6 F 1 S -0.061232 -0.062327 0.000633 0.000000 -0.005519 7 F 1 X 0.009981 0.026170 -0.277916 0.000000 -0.663301 8 F 1 Y -0.027308 0.139980 -0.895828 0.000000 0.372006 9 F 1 Z 0.000000 0.000000 0.000000 -0.983838 0.000000 10 N 2 S 0.019564 0.031119 0.020472 0.000000 0.028800 11 N 2 S -0.295523 -0.456580 -0.437260 0.000000 -0.823039 12 N 2 X -0.226793 -0.249439 -0.023555 0.000000 0.069633 13 N 2 Y 0.126725 0.040916 -0.059571 0.000000 0.103941 14 N 2 Z 0.000000 0.000000 0.000000 -0.070594 0.000000 15 N 2 S 0.328340 0.578562 0.550226 0.000000 1.025439 16 N 2 X 0.378876 0.442806 -0.011870 0.000000 -0.395492 17 N 2 Y -0.217636 -0.082320 0.092390 0.000000 -0.312817 18 N 2 Z 0.000000 0.000000 0.000000 0.200963 0.000000 19 H 3 S -0.028121 0.096438 0.056025 0.119284 -0.135630 20 H 3 S -0.097333 -0.298634 -0.192084 -0.097717 -0.217907 21 H 4 S -0.028121 0.096438 0.056025 -0.119284 -0.135630 22 H 4 S -0.097333 -0.298634 -0.192084 0.097717 -0.217907 23 O 5 S -0.040086 0.012527 0.007342 0.000000 0.034734 24 O 5 S 0.187923 -0.021128 -0.045257 0.000000 -0.322646 25 O 5 X -0.486164 -0.766706 0.004796 0.000000 0.378356 26 O 5 Y -0.836498 0.580966 0.117027 0.000000 -0.053740 27 O 5 Z 0.000000 0.000000 0.000000 0.080589 0.000000 28 O 5 S 0.009269 -0.130566 0.024255 0.000000 0.305881 29 O 5 X 0.468036 0.894896 0.002250 0.000000 -0.542854 30 O 5 Y 0.923492 -0.723050 -0.167865 0.000000 0.098251 31 O 5 Z 0.000000 0.000000 0.000000 -0.099473 0.000000 32 H 6 S -0.274789 0.174200 0.078824 0.000000 0.006410 33 H 6 S -0.018434 0.349918 -0.012555 0.000000 -0.253223 31 32 33 2.9026 3.4658 4.0869 A' A' A' 1 F 1 S 0.067892 0.002665 0.109843 2 F 1 S -0.423809 -0.015938 -1.449129 3 F 1 X -0.634722 0.022780 0.255513 4 F 1 Y 0.029172 0.051587 -0.030601 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.166931 -0.013452 1.468487 7 F 1 X 0.834921 -0.017306 -0.535480 8 F 1 Y -0.043524 -0.078558 0.063168 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.004013 0.010943 0.026942 11 N 2 S -1.205860 0.589357 0.535115 12 N 2 X 0.005478 -0.199268 0.185644 13 N 2 Y 0.111166 -0.046974 -0.042738 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.825700 -0.864369 -0.901057 16 N 2 X 0.119780 0.439776 -0.570575 17 N 2 Y -0.499738 0.263602 0.264209 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.276204 0.241098 0.219990 20 H 3 S -0.328908 0.051658 0.054694 21 H 4 S -0.276204 0.241098 0.219990 22 H 4 S -0.328908 0.051658 0.054694 23 O 5 S 0.032551 0.086856 -0.003462 24 O 5 S -0.368960 -1.501025 0.131922 25 O 5 X 0.175663 -0.155840 0.031996 26 O 5 Y -0.049765 -0.164876 0.030525 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.375392 1.661245 -0.172477 29 O 5 X -0.282322 0.247646 -0.075626 30 O 5 Y 0.107088 0.428149 -0.078607 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.035067 -0.275850 0.062810 33 H 6 S -0.171057 -0.320951 -0.015705 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 52.75% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -462.3982419420 TWO ELECTRON ENERGY = 165.0568460086 NUCLEAR REPULSION ENERGY = 68.3041812721 ------------------ TOTAL ENERGY = -229.0372146613 ELECTRON-ELECTRON POTENTIAL ENERGY = 165.0568460086 NUCLEUS-ELECTRON POTENTIAL ENERGY = -691.2352562712 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 68.3041812721 ------------------ TOTAL POTENTIAL ENERGY = -457.8742289905 TOTAL KINETIC ENERGY = 228.8370143292 VIRIAL RATIO (V/T) = 2.0008748599 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999497 0.000000 0.000151 1.816876 0.095917 2 0.000483 0.000137 1.995881 0.161542 0.770749 3 0.000010 0.000016 0.001958 0.010343 0.082237 4 0.000010 0.000016 0.001958 0.010343 0.082237 5 0.000000 1.998548 0.000047 0.000851 0.871596 6 0.000000 0.001283 0.000004 0.000043 0.097263 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.090543 0.082959 0.740735 1.275515 1.907916 2 0.738683 1.135532 1.016380 0.461946 0.051177 3 0.073739 0.385595 0.057346 0.000866 0.018013 4 0.073739 0.385595 0.057346 0.000866 0.018013 5 0.898375 0.010318 0.087952 0.215171 0.004881 6 0.124921 0.000000 0.040242 0.045636 0.000000 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 0.665413 0.567098 0.001723 0.343821 2 0.276223 0.612274 0.016847 0.093630 3 0.003136 0.031107 0.006084 0.004625 4 0.003136 0.031107 0.006084 0.004625 5 0.780317 0.537044 1.969261 1.552300 6 0.271774 0.221370 0.000000 0.001001 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98442 1.98140 2 F 1 S 0.43258 0.60848 3 F 1 X 0.68696 0.69376 4 F 1 Y 0.87772 0.89273 5 F 1 Z 0.88102 0.89632 6 F 1 S 1.56340 1.34191 7 F 1 X 0.94602 0.93897 8 F 1 Y 1.10446 1.09004 9 F 1 Z 1.11158 1.09541 10 N 2 S 1.98981 1.98301 11 N 2 S 0.43786 0.58647 12 N 2 X 0.20424 0.19697 13 N 2 Y 0.75921 0.75351 14 N 2 Z 0.61118 0.57310 15 N 2 S 1.40026 0.94231 16 N 2 X 0.41529 0.48470 17 N 2 Y 0.92125 0.93047 18 N 2 Z 0.59238 0.64920 19 H 3 S 0.47979 0.48200 20 H 3 S 0.19528 0.34436 21 H 4 S 0.47979 0.48200 22 H 4 S 0.19528 0.34436 23 O 5 S 1.98545 1.98118 24 O 5 S 0.40648 0.58360 25 O 5 X 0.67227 0.68524 26 O 5 Y 0.55068 0.53685 27 O 5 Z 0.81946 0.84194 28 O 5 S 1.53265 1.20926 29 O 5 X 1.00029 0.98565 30 O 5 Y 0.79438 0.83911 31 O 5 Z 1.16500 1.14399 32 H 6 S 0.45762 0.47250 33 H 6 S 0.34592 0.42917 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5368999 2 0.0547910 6.6579177 3 -0.0018244 0.2955347 0.4058135 4 -0.0018244 0.2955347 -0.0358848 0.4058135 5 0.0001491 0.0315233 0.0135543 0.0135543 8.6631504 6 -0.0000264 -0.0038164 -0.0021173 -0.0021173 0.2047289 6 6 0.6068861 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.588165 -0.588165 9.539017 -0.539017 2 N 7.331485 -0.331485 7.099756 -0.099756 3 H 0.675076 0.324924 0.826364 0.173636 4 H 0.675076 0.324924 0.826364 0.173636 5 O 8.926660 -0.926660 8.806822 -0.806822 6 H 0.803538 0.196462 0.901677 0.098323 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.713 0.522 1 5 3.702 0.080 2 3 0.997 0.837 2 4 0.997 0.837 2 5 2.036 0.320 5 6 0.983 0.919 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.630 0.630 0.000 2 N 2.518 2.518 0.000 3 H 0.885 0.885 0.000 4 H 0.885 0.885 0.000 5 O 1.375 1.375 0.000 6 H 0.926 0.926 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE -0.060923 -0.010171 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.616802 -0.264835 0.000000 1.638349 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.5 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 52.17% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.00E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0372146613 E(1)= 0.0 E(2)= -0.3551087977 E(MP2)= -229.3923234590 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2703643369 E(2T)= -0.0847444608 E(2ST)= -0.3526853579 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3899000192 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 55.45% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.000 COORD 2= 0.100 HAS ENERGY VALUE -229.392323 F 1.70893 -0.05533 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.99223 -0.13235 0.00000 H -2.33270 0.78969 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.2294062787 -0.1045539737 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.5783718137 -0.2189899551 0.0000000000 H 1.0 -4.2217645512 1.5234245953 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.7125469 * 1.9842486 * 1.9842486 * 3.6030302 2 N 1.7125469 * 0.0000000 0.9966981 * 0.9966981 * 1.9359887 * 3 H 1.9842486 * 0.9966981 * 0.0000000 1.6184996 * 2.0069400 * 4 H 1.9842486 * 0.9966981 * 1.6184996 * 0.0000000 2.0069400 * 5 O 3.6030302 1.9359887 * 2.0069400 * 2.0069400 * 0.0000000 6 H 4.0360048 2.3294889 * 2.5892327 * 2.5892327 * 0.9828978 * 6 H 1 F 4.0360048 2 N 2.3294889 * 3 H 2.5892327 * 4 H 2.5892327 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 53.33% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 422 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2519 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10808 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 795 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2291 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12662 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3786 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 9686 SCHWARZ INEQUALITY TEST SKIPPED 936 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 63409 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 51.79% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 69.6136930289 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0375243631 -229.0375243631 0.012636896 0.010598108 2 1 0 -229.0384239457 -0.0008995825 0.007711815 0.002585965 3 2 0 -229.0385283770 -0.0001044313 0.003164974 0.000936921 4 3 0 -229.0385420013 -0.0000136244 0.000719469 0.000497956 5 4 0 -229.0385438292 -0.0000018278 0.000307473 0.000103309 6 5 0 -229.0385439950 -0.0000001658 0.000137771 0.000043967 7 6 0 -229.0385440156 -0.0000000206 0.000037131 0.000027682 8 7 0 -229.0385440202 -0.0000000046 0.000008810 0.000003861 9 8 0 -229.0385440205 -0.0000000003 0.000004438 0.000001249 10 9 0 -229.0385440206 0.0000000000 0.000001646 0.000000539 11 10 0 -229.0385440206 0.0000000000 0.000000359 0.000000192 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0385440206 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7416 -20.0626 -15.3322 -1.1641 -0.9550 A' A' A' A' A' 1 F 1 S 0.981784 -0.000032 -0.000201 -0.240989 0.053052 2 F 1 S 0.094203 -0.000490 -0.001785 0.226308 -0.046749 3 F 1 X -0.001593 0.000204 0.000640 -0.021883 -0.025473 4 F 1 Y 0.000154 -0.000157 -0.000047 -0.000845 0.001770 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.027548 0.001348 0.004600 0.770256 -0.189202 7 F 1 X 0.004154 -0.001085 -0.004377 -0.021139 -0.013329 8 F 1 Y -0.000496 0.000566 0.000482 -0.003503 0.001920 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000412 -0.000288 0.985893 -0.057321 -0.124889 11 N 2 S -0.002702 -0.001818 0.098044 0.056424 0.124908 12 N 2 X -0.001605 0.001523 0.000127 0.029854 -0.035231 13 N 2 Y 0.000197 0.000167 -0.004107 -0.022293 -0.055038 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.005406 0.003017 -0.049859 0.162038 0.369194 16 N 2 X 0.006590 -0.005491 0.000230 0.031161 -0.029324 17 N 2 Y -0.001597 -0.001186 0.009938 -0.019260 -0.049244 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001666 -0.001616 0.002906 0.028148 0.083459 20 H 3 S 0.000526 0.001022 0.009984 0.008322 0.014447 21 H 4 S -0.001666 -0.001616 0.002906 0.028148 0.083459 22 H 4 S 0.000526 0.001022 0.009984 0.008322 0.014447 23 O 5 S -0.000081 0.983171 -0.000114 -0.006794 -0.180562 24 O 5 S -0.000542 0.094697 -0.001403 0.006863 0.169340 25 O 5 X -0.000294 0.000316 -0.000783 0.004015 0.010867 26 O 5 Y -0.000160 0.002843 -0.000261 0.001294 0.045410 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001149 -0.034284 0.002683 0.019143 0.557635 29 O 5 X 0.001232 -0.001273 0.003471 0.001158 0.005082 30 O 5 Y 0.000610 -0.005798 0.001203 0.002482 0.040535 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000505 0.002429 -0.000910 0.002363 0.098607 33 H 6 S 0.000518 0.007600 0.000639 0.000705 0.040240 6 7 8 9 10 -0.8572 -0.4590 -0.3225 -0.2828 -0.2423 A' A'' A' A' A' 1 F 1 S 0.059907 0.000000 0.015294 -0.019879 0.008313 2 F 1 S -0.051611 0.000000 -0.015042 0.017888 -0.008291 3 F 1 X -0.050804 0.000000 -0.145891 0.307917 -0.162682 4 F 1 Y 0.003733 0.000000 0.224280 0.210615 0.218323 5 F 1 Z 0.000000 0.091343 0.000000 0.000000 0.000000 6 F 1 S -0.224556 0.000000 -0.064928 0.094858 -0.039457 7 F 1 X -0.032572 0.000000 -0.172454 0.358142 -0.197765 8 F 1 Y 0.001897 0.000000 0.258901 0.252997 0.263360 9 F 1 Z 0.000000 0.099254 0.000000 0.000000 0.000000 10 N 2 S -0.168699 0.000000 -0.060183 -0.036417 0.022174 11 N 2 S 0.166076 0.000000 0.054450 0.038878 -0.027596 12 N 2 X 0.001901 0.000000 0.104218 -0.166266 0.100660 13 N 2 Y -0.082082 0.000000 0.297611 0.156598 -0.019889 14 N 2 Z 0.000000 0.397543 0.000000 0.000000 0.000000 15 N 2 S 0.525153 0.000000 0.289977 0.145180 -0.081484 16 N 2 X 0.006512 0.000000 0.136661 -0.222283 0.108271 17 N 2 Y -0.078450 0.000000 0.326745 0.198220 -0.023293 18 N 2 Z 0.000000 0.318124 0.000000 0.000000 0.000000 19 H 3 S 0.116025 -0.229587 -0.080598 -0.012452 -0.020712 20 H 3 S 0.008804 -0.172679 -0.086727 -0.015893 0.015032 21 H 4 S 0.116025 0.229587 -0.080598 -0.012452 -0.020712 22 H 4 S 0.008804 0.172679 -0.086727 -0.015893 0.015032 23 O 5 S 0.147670 0.000000 0.024297 -0.005306 -0.075600 24 O 5 S -0.133354 0.000000 -0.019810 0.000506 0.056958 25 O 5 X 0.041351 0.000000 -0.085263 0.167109 -0.005706 26 O 5 Y -0.040183 0.000000 0.127125 -0.054840 -0.313073 27 O 5 Z 0.000000 0.041474 0.000000 0.000000 0.000000 28 O 5 S -0.479839 0.000000 -0.121085 0.047291 0.378050 29 O 5 X 0.022458 0.000000 -0.076154 0.196373 -0.019498 30 O 5 Y -0.039413 0.000000 0.135065 -0.056635 -0.349103 31 O 5 Z 0.000000 0.043366 0.000000 0.000000 0.000000 32 H 6 S -0.094341 0.000000 0.102131 -0.087359 -0.198217 33 H 6 S -0.046236 0.000000 0.124084 -0.091236 -0.228681 11 12 13 14 15 -0.2416 -0.2071 -0.1271 -0.0790 0.4708 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.000172 0.000000 -0.009594 0.038553 2 F 1 S 0.000000 0.003963 0.000000 0.004653 -0.037061 3 F 1 X 0.000000 0.087171 0.000000 -0.246480 0.237303 4 F 1 Y 0.000000 0.359177 0.000000 0.066466 -0.050183 5 F 1 Z 0.516882 0.000000 0.030817 0.000000 0.000000 6 F 1 S 0.000000 -0.011886 0.000000 0.051869 -0.201534 7 F 1 X 0.000000 0.118435 0.000000 -0.330530 0.356962 8 F 1 Y 0.000000 0.431778 0.000000 0.087176 -0.074392 9 F 1 Z 0.621510 0.000000 0.034011 0.000000 0.000000 10 N 2 S 0.000000 0.040519 0.000000 0.061591 -0.041142 11 N 2 S 0.000000 -0.037108 0.000000 -0.073258 0.023068 12 N 2 X 0.000000 0.015655 0.000000 -0.036371 0.436471 13 N 2 Y 0.000000 -0.311911 0.000000 -0.062218 -0.044522 14 N 2 Z -0.098057 0.000000 -0.078115 0.000000 0.000000 15 N 2 S 0.000000 -0.186847 0.000000 -0.225813 0.337608 16 N 2 X 0.000000 0.045349 0.000000 -0.063723 0.603799 17 N 2 Y 0.000000 -0.330767 0.000000 -0.074050 -0.120142 18 N 2 Z -0.070103 0.000000 -0.090078 0.000000 0.000000 19 H 3 S 0.066750 0.093306 0.041138 -0.039241 -0.015226 20 H 3 S 0.009548 0.032381 -0.041261 0.000368 -0.202388 21 H 4 S -0.066750 0.093306 -0.041138 -0.039241 -0.015226 22 H 4 S -0.009548 0.032381 0.041261 0.000368 -0.202388 23 O 5 S 0.000000 0.029754 0.000000 -0.001293 -0.060908 24 O 5 S 0.000000 -0.020784 0.000000 -0.004578 0.040236 25 O 5 X 0.000000 -0.094290 0.000000 0.387570 0.167221 26 O 5 Y 0.000000 0.123949 0.000000 0.151118 0.106391 27 O 5 Z -0.034048 0.000000 0.496880 0.000000 0.000000 28 O 5 S 0.000000 -0.160144 0.000000 0.020704 0.416726 29 O 5 X 0.000000 -0.111762 0.000000 0.520755 0.238310 30 O 5 Y 0.000000 0.130393 0.000000 0.207326 0.226878 31 O 5 Z -0.048977 0.000000 0.643506 0.000000 0.000000 32 H 6 S 0.000000 0.112645 0.000000 -0.001252 0.008898 33 H 6 S 0.000000 0.116750 0.000000 -0.033542 -0.413586 16 17 18 19 20 0.4900 0.5710 0.5867 1.3852 1.4950 A' A'' A' A'' A' 1 F 1 S -0.021334 0.000000 0.008581 0.000000 -0.000728 2 F 1 S 0.018517 0.000000 -0.007916 0.000000 0.013393 3 F 1 X -0.055912 0.000000 0.060087 0.000000 -0.026499 4 F 1 Y -0.004189 0.000000 -0.016902 0.000000 0.019761 5 F 1 Z 0.000000 0.026285 0.000000 -0.098840 0.000000 6 F 1 S 0.127779 0.000000 -0.045650 0.000000 -0.026551 7 F 1 X -0.100293 0.000000 0.094223 0.000000 0.036785 8 F 1 Y -0.006531 0.000000 -0.025162 0.000000 0.004251 9 F 1 Z 0.000000 0.042433 0.000000 -0.050086 0.000000 10 N 2 S -0.112154 0.000000 -0.029634 0.000000 -0.009410 11 N 2 S 0.024593 0.000000 0.005627 0.000000 0.062166 12 N 2 X -0.144384 0.000000 0.138363 0.000000 -0.162144 13 N 2 Y -0.167944 0.000000 -0.071227 0.000000 0.494066 14 N 2 Z 0.000000 0.302399 0.000000 -0.035971 0.000000 15 N 2 S 1.277370 0.000000 0.369512 0.000000 0.081003 16 N 2 X -0.272466 0.000000 0.203992 0.000000 0.120316 17 N 2 Y -0.525630 0.000000 -0.196224 0.000000 -0.388567 18 N 2 Z 0.000000 0.976861 0.000000 0.721201 0.000000 19 H 3 S -0.049642 0.046835 -0.031205 0.937319 0.131442 20 H 3 S -0.998313 1.307026 -0.333507 -0.521109 -0.168235 21 H 4 S -0.049642 -0.046835 -0.031205 -0.937319 0.131442 22 H 4 S -0.998313 -1.307026 -0.333507 0.521109 -0.168235 23 O 5 S -0.021989 0.000000 0.060036 0.000000 0.030341 24 O 5 S 0.003167 0.000000 -0.002892 0.000000 -0.030558 25 O 5 X -0.067172 0.000000 0.160848 0.000000 0.070107 26 O 5 Y 0.013228 0.000000 -0.222436 0.000000 -0.189508 27 O 5 Z 0.000000 0.059376 0.000000 -0.083690 0.000000 28 O 5 S 0.211615 0.000000 -0.658020 0.000000 -0.013296 29 O 5 X -0.080696 0.000000 0.341873 0.000000 0.161870 30 O 5 Y 0.053782 0.000000 -0.566101 0.000000 -0.311280 31 O 5 Z 0.000000 0.112266 0.000000 -0.040487 0.000000 32 H 6 S -0.015108 0.000000 0.010323 0.000000 1.161087 33 H 6 S -0.237036 0.000000 1.301535 0.000000 -0.614125 21 22 23 24 25 1.5669 1.6426 1.7617 1.8775 2.1469 A' A' A'' A' A'' 1 F 1 S -0.024575 0.001185 0.000000 0.043313 0.000000 2 F 1 S 0.061874 -0.002510 0.000000 -0.083514 0.000000 3 F 1 X -0.095075 -0.028627 0.000000 0.038697 0.000000 4 F 1 Y -0.052094 -0.099477 0.000000 -0.015665 0.000000 5 F 1 Z 0.000000 0.000000 -0.049739 0.000000 -0.086423 6 F 1 S 0.081133 -0.007542 0.000000 -0.240804 0.000000 7 F 1 X -0.057486 0.003692 0.000000 0.249824 0.000000 8 F 1 Y -0.003050 -0.010704 0.000000 -0.038746 0.000000 9 F 1 Z 0.000000 0.000000 -0.007975 0.000000 0.053832 10 N 2 S 0.085172 0.040562 0.000000 -0.007436 0.000000 11 N 2 S -0.207581 -0.108466 0.000000 0.025079 0.000000 12 N 2 X 0.104501 -0.159092 0.000000 -1.017609 0.000000 13 N 2 Y 0.195009 -0.906235 0.000000 0.060276 0.000000 14 N 2 Z 0.000000 0.000000 -1.102309 0.000000 -0.020132 15 N 2 S 0.014177 -0.235419 0.000000 0.010865 0.000000 16 N 2 X -0.014860 0.177918 0.000000 1.178703 0.000000 17 N 2 Y 0.266847 1.094646 0.000000 -0.076544 0.000000 18 N 2 Z 0.000000 0.000000 1.442058 0.000000 0.043450 19 H 3 S 0.940449 0.180172 -0.153327 0.011655 0.088337 20 H 3 S -0.539761 0.162282 0.816862 0.000041 -0.172844 21 H 4 S 0.940449 0.180172 0.153327 0.011655 -0.088337 22 H 4 S -0.539761 0.162282 -0.816862 0.000041 0.172844 23 O 5 S -0.030556 0.002427 0.000000 -0.044887 0.000000 24 O 5 S 0.077156 0.004383 0.000000 0.133708 0.000000 25 O 5 X 0.104876 0.019326 0.000000 0.290109 0.000000 26 O 5 Y -0.005878 -0.198823 0.000000 0.107200 0.000000 27 O 5 Z 0.000000 0.000000 -0.016176 0.000000 1.035270 28 O 5 S 0.057615 0.073631 0.000000 0.059176 0.000000 29 O 5 X 0.025447 0.131468 0.000000 0.000536 0.000000 30 O 5 Y 0.053841 -0.073328 0.000000 0.028613 0.000000 31 O 5 Z 0.000000 0.000000 0.016595 0.000000 -0.976879 32 H 6 S -0.269391 0.566023 0.000000 -0.307965 0.000000 33 H 6 S 0.205689 -0.415407 0.000000 0.317754 0.000000 26 27 28 29 30 2.2297 2.3406 2.6139 2.6169 2.6751 A' A' A' A'' A' 1 F 1 S 0.021036 0.019587 0.003195 0.000000 -0.007793 2 F 1 S -0.070412 -0.062533 -0.012984 0.000000 0.049582 3 F 1 X 0.124597 0.096844 0.325386 0.000000 0.687663 4 F 1 Y 0.027679 -0.188365 0.913165 0.000000 -0.390899 5 F 1 Z 0.000000 0.000000 0.000000 1.011527 0.000000 6 F 1 S -0.057922 -0.062294 0.000445 0.000000 -0.005376 7 F 1 X 0.009196 0.035296 -0.285019 0.000000 -0.654533 8 F 1 Y -0.032986 0.129647 -0.888606 0.000000 0.389837 9 F 1 Z 0.000000 0.000000 0.000000 -0.982997 0.000000 10 N 2 S 0.020505 0.032700 0.020780 0.000000 0.027727 11 N 2 S -0.253540 -0.401392 -0.458496 0.000000 -0.844994 12 N 2 X -0.179931 -0.212606 -0.022032 0.000000 0.063569 13 N 2 Y 0.137281 0.039759 -0.058416 0.000000 0.105882 14 N 2 Z 0.000000 0.000000 0.000000 -0.070313 0.000000 15 N 2 S 0.248610 0.478737 0.580611 0.000000 1.071224 16 N 2 X 0.357975 0.450991 -0.019464 0.000000 -0.403113 17 N 2 Y -0.228698 -0.059342 0.087458 0.000000 -0.324789 18 N 2 Z 0.000000 0.000000 0.000000 0.200492 0.000000 19 H 3 S -0.031142 0.098761 0.051809 0.119386 -0.139994 20 H 3 S -0.077722 -0.285942 -0.198734 -0.100388 -0.224667 21 H 4 S -0.031142 0.098761 0.051809 -0.119386 -0.139994 22 H 4 S -0.077722 -0.285942 -0.198734 0.100388 -0.224667 23 O 5 S -0.041178 0.008830 0.008932 0.000000 0.040949 24 O 5 S 0.191351 -0.003223 -0.055281 0.000000 -0.362878 25 O 5 X -0.495297 -0.802347 0.003202 0.000000 0.329615 26 O 5 Y -0.842751 0.570275 0.118137 0.000000 -0.056292 27 O 5 Z 0.000000 0.000000 0.000000 0.083077 0.000000 28 O 5 S 0.013689 -0.128838 0.030607 0.000000 0.316658 29 O 5 X 0.482517 0.953720 -0.004011 0.000000 -0.527520 30 O 5 Y 0.940349 -0.715546 -0.175752 0.000000 0.098588 31 O 5 Z 0.000000 0.000000 0.000000 -0.106841 0.000000 32 H 6 S -0.287127 0.167491 0.085290 0.000000 0.008527 33 H 6 S -0.008687 0.370844 -0.020184 0.000000 -0.262509 31 32 33 2.9170 3.5146 4.1111 A' A' A' 1 F 1 S 0.067561 0.004687 0.109894 2 F 1 S -0.419947 -0.033926 -1.451570 3 F 1 X -0.641841 0.024380 0.256491 4 F 1 Y 0.028786 0.059290 -0.032628 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.163772 -0.003474 1.473645 7 F 1 X 0.840388 -0.017455 -0.539150 8 F 1 Y -0.043026 -0.090765 0.066938 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.004575 0.016636 0.025594 11 N 2 S -1.192513 0.681756 0.504558 12 N 2 X 0.005565 -0.206423 0.194696 13 N 2 Y 0.110442 -0.050836 -0.041711 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.812384 -1.031688 -0.849467 16 N 2 X 0.120064 0.521948 -0.603435 17 N 2 Y -0.497109 0.304125 0.252512 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.274086 0.277550 0.207792 20 H 3 S -0.325138 0.060164 0.051516 21 H 4 S -0.274086 0.277550 0.207792 22 H 4 S -0.325138 0.060164 0.051516 23 O 5 S 0.036804 0.079706 -0.003990 24 O 5 S -0.402596 -1.491853 0.163749 25 O 5 X 0.144425 -0.175889 0.038489 26 O 5 Y -0.055225 -0.158456 0.035285 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.395084 1.697328 -0.221540 29 O 5 X -0.271108 0.336138 -0.097336 30 O 5 Y 0.115388 0.425987 -0.095132 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.037363 -0.290531 0.073340 33 H 6 S -0.177440 -0.283632 -0.015667 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 34.29% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -465.1563597202 TWO ELECTRON ENERGY = 166.5041226707 NUCLEAR REPULSION ENERGY = 69.6136930289 ------------------ TOTAL ENERGY = -229.0385440206 ELECTRON-ELECTRON POTENTIAL ENERGY = 166.5041226707 NUCLEUS-ELECTRON POTENTIAL ENERGY = -694.0643777206 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.6136930289 ------------------ TOTAL POTENTIAL ENERGY = -457.9465620210 TOTAL KINETIC ENERGY = 228.9080180004 VIRIAL RATIO (V/T) = 2.0005702117 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999485 0.000000 0.000144 1.804986 0.081699 2 0.000496 0.000236 1.995835 0.169954 0.584555 3 0.000010 0.000022 0.001961 0.011461 0.061449 4 0.000010 0.000022 0.001961 0.011461 0.061449 5 0.000000 1.998465 0.000092 0.002037 1.092883 6 0.000000 0.001256 0.000007 0.000101 0.117965 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.114352 0.073385 0.577458 1.075481 0.561117 2 0.916174 1.130041 0.981538 0.579024 0.108475 3 0.093402 0.388692 0.054246 0.001146 0.001525 4 0.093402 0.388692 0.054246 0.001146 0.001525 5 0.683320 0.019189 0.231823 0.286925 1.000069 6 0.099349 0.000000 0.100688 0.056278 0.327289 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 1.913290 0.939116 0.005564 0.468143 2 0.043294 0.684079 0.027384 0.112549 3 0.015722 0.035586 0.007205 0.004441 4 0.015722 0.035586 0.007205 0.004441 5 0.011972 0.219284 1.952642 1.408056 6 0.000000 0.086348 0.000000 0.002370 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98440 1.98136 2 F 1 S 0.43076 0.60741 3 F 1 X 0.69984 0.70786 4 F 1 Y 0.87386 0.88937 5 F 1 Z 0.87669 0.89249 6 F 1 S 1.56515 1.34320 7 F 1 X 0.95930 0.95177 8 F 1 Y 1.10867 1.09394 9 F 1 Z 1.11555 1.09896 10 N 2 S 1.98994 1.98302 11 N 2 S 0.43626 0.58789 12 N 2 X 0.20835 0.20042 13 N 2 Y 0.75625 0.75128 14 N 2 Z 0.60952 0.57193 15 N 2 S 1.40165 0.93964 16 N 2 X 0.41766 0.49387 17 N 2 Y 0.92280 0.93158 18 N 2 Z 0.59120 0.64916 19 H 3 S 0.47994 0.48433 20 H 3 S 0.19693 0.34453 21 H 4 S 0.47994 0.48433 22 H 4 S 0.19693 0.34453 23 O 5 S 1.98555 1.98114 24 O 5 S 0.40712 0.58482 25 O 5 X 0.66394 0.67645 26 O 5 Y 0.55802 0.54472 27 O 5 Z 0.82282 0.84525 28 O 5 S 1.52964 1.19795 29 O 5 X 0.97701 0.96154 30 O 5 Y 0.80167 0.84297 31 O 5 Z 1.16098 1.13956 32 H 6 S 0.45496 0.47075 33 H 6 S 0.33669 0.42195 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5728856 2 0.0467128 6.6664899 3 -0.0027972 0.3001191 0.4087188 4 -0.0027972 0.3001191 -0.0359511 0.4087188 5 0.0002607 0.0259598 0.0087435 0.0087435 8.6542930 6 -0.0000443 -0.0057652 -0.0019645 -0.0019645 0.2087562 6 6 0.5926325 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.614220 -0.614220 9.566386 -0.566386 2 N 7.333635 -0.333635 7.108808 -0.108808 3 H 0.676869 0.323131 0.828859 0.171141 4 H 0.676869 0.323131 0.828859 0.171141 5 O 8.906757 -0.906757 8.774391 -0.774391 6 H 0.791650 0.208350 0.892697 0.107303 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.713 0.482 1 5 3.603 0.084 2 3 0.997 0.839 2 4 0.997 0.839 2 5 1.936 0.360 5 6 0.983 0.915 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.596 0.596 0.000 2 N 2.523 2.523 0.000 3 H 0.884 0.884 0.000 4 H 0.884 0.884 0.000 5 O 1.409 1.409 0.000 6 H 0.922 0.922 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.874422 -0.249097 0.000000 0.909210 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.6 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.0 SECONDS, CPU UTILIZATION IS 31.79% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.04E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0385440206 E(1)= 0.0 E(2)= -0.3551044014 E(MP2)= -229.3936484220 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2700965773 E(2T)= -0.0850078241 E(2ST)= -0.3524518341 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3909958547 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.07 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 31.94% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.000 COORD 2= 0.000 HAS ENERGY VALUE -229.393648 F 1.70893 -0.05533 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.89359 -0.11588 0.00000 H -2.23406 0.80616 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.2294062787 -0.1045539737 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.3919790805 -0.1878709561 0.0000000000 H 1.0 -4.0353718180 1.5545435943 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.7125469 * 1.9842486 * 1.9842486 * 3.5041639 2 N 1.7125469 * 0.0000000 0.9966981 * 0.9966981 * 1.8359887 * 3 H 1.9842486 * 0.9966981 * 0.0000000 1.6184996 * 1.9202793 * 4 H 1.9842486 * 0.9966981 * 1.6184996 * 0.0000000 1.9202793 * 5 O 3.5041639 1.8359887 * 1.9202793 * 1.9202793 * 0.0000000 6 H 3.9433330 2.2388667 * 2.5153516 * 2.5153516 * 0.9828978 * 6 H 1 F 3.9433330 2 N 2.2388667 * 3 H 2.5153516 * 4 H 2.5153516 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 31.36% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 549 INTEGRALS, T= 0.00 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 = 422 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2519 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 7124 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10808 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 795 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2362 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =13235 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 5001 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC =11147 SCHWARZ INEQUALITY TEST SKIPPED 893 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 65056 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 2.2 SECONDS, CPU UTILIZATION IS 31.98% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 71.0402501264 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0354347484 -229.0354347484 0.013678862 0.011733230 2 1 0 -229.0365803737 -0.0011456253 0.009321191 0.003297474 3 2 0 -229.0367190318 -0.0001386582 0.003588358 0.000955497 4 3 0 -229.0367343257 -0.0000152938 0.001079167 0.000499148 5 4 0 -229.0367367221 -0.0000023964 0.000329025 0.000105848 6 5 0 -229.0367369155 -0.0000001934 0.000155857 0.000049238 7 6 0 -229.0367369405 -0.0000000250 0.000046885 0.000029150 8 7 0 -229.0367369455 -0.0000000050 0.000008367 0.000003764 9 8 0 -229.0367369458 -0.0000000003 0.000003718 0.000001337 10 9 0 -229.0367369459 0.0000000000 0.000001174 0.000000606 11 10 0 -229.0367369459 0.0000000000 0.000000228 0.000000139 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0367369459 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7143 -20.0787 -15.3196 -1.1437 -0.9764 A' A' A' A' A' 1 F 1 S 0.981782 -0.000037 -0.000190 -0.239361 0.054696 2 F 1 S 0.094260 -0.000572 -0.001689 0.223866 -0.048463 3 F 1 X -0.001573 0.000236 0.000608 -0.022308 -0.018755 4 F 1 Y 0.000157 -0.000180 -0.000025 -0.000784 0.001355 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.027647 0.001579 0.004321 0.765792 -0.191299 7 F 1 X 0.004219 -0.001261 -0.004166 -0.020536 -0.008370 8 F 1 Y -0.000524 0.000652 0.000396 -0.003501 0.001822 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000390 -0.000361 0.985940 -0.060773 -0.110396 11 N 2 S -0.002560 -0.002142 0.098408 0.059549 0.110388 12 N 2 X -0.001692 0.001493 -0.000253 0.028370 -0.041598 13 N 2 Y 0.000197 0.000148 -0.004121 -0.023589 -0.046890 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.005066 0.004049 -0.050695 0.172116 0.321621 16 N 2 X 0.006984 -0.006555 0.001322 0.029515 -0.034724 17 N 2 Y -0.001535 -0.001372 0.010140 -0.020496 -0.041929 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001585 -0.001806 0.003124 0.030285 0.073039 20 H 3 S 0.000522 0.001099 0.009952 0.009142 0.011698 21 H 4 S -0.001585 -0.001806 0.003124 0.030285 0.073039 22 H 4 S 0.000522 0.001099 0.009952 0.009142 0.011698 23 O 5 S -0.000100 0.983211 -0.000171 -0.011722 -0.190262 24 O 5 S -0.000655 0.095117 -0.001624 0.011650 0.178005 25 O 5 X -0.000311 0.000558 -0.000654 0.005770 0.015050 26 O 5 Y -0.000180 0.002856 -0.000245 0.002316 0.047597 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001524 -0.035293 0.003622 0.033247 0.586504 29 O 5 X 0.001483 -0.002240 0.004174 0.001968 0.010720 30 O 5 Y 0.000738 -0.005920 0.001336 0.003759 0.043289 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000575 0.002623 -0.001067 0.004545 0.101986 33 H 6 S 0.000569 0.007321 0.000811 0.001040 0.038875 6 7 8 9 10 -0.8463 -0.4516 -0.3229 -0.2782 -0.2448 A' A'' A' A' A' 1 F 1 S 0.063923 0.000000 0.017440 -0.019122 0.010418 2 F 1 S -0.055096 0.000000 -0.016143 0.015903 -0.010133 3 F 1 X -0.051390 0.000000 -0.153825 0.265129 -0.169714 4 F 1 Y 0.003713 0.000000 0.154388 0.193553 0.228553 5 F 1 Z 0.000000 0.083907 0.000000 0.000000 0.000000 6 F 1 S -0.238223 0.000000 -0.075954 0.093941 -0.047807 7 F 1 X -0.033382 0.000000 -0.177958 0.303847 -0.205393 8 F 1 Y 0.002310 0.000000 0.175606 0.232756 0.274968 9 F 1 Z 0.000000 0.090432 0.000000 0.000000 0.000000 10 N 2 S -0.176922 0.000000 -0.059165 -0.043312 0.003201 11 N 2 S 0.171761 0.000000 0.055450 0.042723 -0.008091 12 N 2 X 0.002275 0.000000 0.111942 -0.158762 0.110207 13 N 2 Y -0.085668 0.000000 0.257241 0.224645 0.073055 14 N 2 Z 0.000000 0.394604 0.000000 0.000000 0.000000 15 N 2 S 0.554460 0.000000 0.277003 0.189665 0.004598 16 N 2 X -0.002266 0.000000 0.151343 -0.209258 0.120900 17 N 2 Y -0.082631 0.000000 0.281281 0.271066 0.082482 18 N 2 Z 0.000000 0.315858 0.000000 0.000000 0.000000 19 H 3 S 0.120804 -0.228829 -0.065983 -0.037813 -0.041051 20 H 3 S 0.011152 -0.175320 -0.079375 -0.041195 -0.004334 21 H 4 S 0.120804 0.228829 -0.065983 -0.037813 -0.041051 22 H 4 S 0.011152 0.175320 -0.079375 -0.041195 -0.004334 23 O 5 S 0.135055 0.000000 0.037380 0.002757 -0.072584 24 O 5 S -0.120611 0.000000 -0.029377 -0.006942 0.055369 25 O 5 X 0.050002 0.000000 -0.117380 0.187860 -0.030914 26 O 5 Y -0.038629 0.000000 0.190125 -0.016012 -0.305600 27 O 5 Z 0.000000 0.057423 0.000000 0.000000 0.000000 28 O 5 S -0.448002 0.000000 -0.185277 0.009612 0.362994 29 O 5 X 0.025634 0.000000 -0.111342 0.227164 -0.045682 30 O 5 Y -0.039143 0.000000 0.203577 -0.012952 -0.343786 31 O 5 Z 0.000000 0.061313 0.000000 0.000000 0.000000 32 H 6 S -0.089748 0.000000 0.149609 -0.070302 -0.184656 33 H 6 S -0.045273 0.000000 0.174206 -0.072509 -0.203732 11 12 13 14 15 -0.2208 -0.1917 -0.1404 -0.0786 0.4876 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.000762 0.000000 -0.009557 0.014842 2 F 1 S 0.000000 0.004502 0.000000 0.005014 -0.015674 3 F 1 X 0.000000 0.113858 0.000000 -0.282861 0.135145 4 F 1 Y 0.000000 0.391888 0.000000 0.081149 -0.039031 5 F 1 Z 0.513621 0.000000 0.058221 0.000000 0.000000 6 F 1 S 0.000000 -0.008794 0.000000 0.049986 -0.067653 7 F 1 X 0.000000 0.151079 0.000000 -0.374280 0.194411 8 F 1 Y 0.000000 0.474569 0.000000 0.104808 -0.058590 9 F 1 Z 0.621925 0.000000 0.067819 0.000000 0.000000 10 N 2 S 0.000000 0.034920 0.000000 0.068232 -0.098856 11 N 2 S 0.000000 -0.031148 0.000000 -0.079134 0.031459 12 N 2 X 0.000000 0.009256 0.000000 -0.033567 0.227410 13 N 2 Y 0.000000 -0.291896 0.000000 -0.079631 -0.135677 14 N 2 Z -0.086101 0.000000 -0.099595 0.000000 0.000000 15 N 2 S 0.000000 -0.166105 0.000000 -0.249957 1.035955 16 N 2 X 0.000000 0.032674 0.000000 -0.040928 0.274300 17 N 2 Y 0.000000 -0.307549 0.000000 -0.098166 -0.411319 18 N 2 Z -0.059458 0.000000 -0.107837 0.000000 0.000000 19 H 3 S 0.060544 0.092159 0.053272 -0.041165 -0.041495 20 H 3 S 0.006373 0.034665 -0.029376 -0.015226 -0.766396 21 H 4 S -0.060544 0.092159 -0.053272 -0.041165 -0.041495 22 H 4 S -0.006373 0.034665 0.029376 -0.015226 -0.766396 23 O 5 S 0.000000 0.022872 0.000000 -0.005136 -0.068320 24 O 5 S 0.000000 -0.016147 0.000000 -0.002666 0.035469 25 O 5 X 0.000000 -0.086821 0.000000 0.364307 0.065420 26 O 5 Y 0.000000 0.090806 0.000000 0.141935 0.108621 27 O 5 Z -0.061467 0.000000 0.494576 0.000000 0.000000 28 O 5 S 0.000000 -0.124693 0.000000 0.043795 0.535596 29 O 5 X 0.000000 -0.103964 0.000000 0.494563 0.094660 30 O 5 Y 0.000000 0.092679 0.000000 0.198365 0.254013 31 O 5 Z -0.085531 0.000000 0.637781 0.000000 0.000000 32 H 6 S 0.000000 0.089097 0.000000 -0.002119 -0.004143 33 H 6 S 0.000000 0.091233 0.000000 -0.044457 -0.587394 16 17 18 19 20 0.5028 0.5776 0.5841 1.3951 1.4914 A' A'' A' A'' A' 1 F 1 S -0.040072 0.000000 0.013141 0.000000 -0.000678 2 F 1 S 0.036997 0.000000 -0.011902 0.000000 0.011820 3 F 1 X -0.181853 0.000000 0.084162 0.000000 -0.023654 4 F 1 Y 0.026376 0.000000 -0.022921 0.000000 0.016883 5 F 1 Z 0.000000 0.026906 0.000000 -0.098587 0.000000 6 F 1 S 0.222756 0.000000 -0.071269 0.000000 -0.023070 7 F 1 X -0.287653 0.000000 0.134117 0.000000 0.031936 8 F 1 Y 0.038834 0.000000 -0.034425 0.000000 0.005485 9 F 1 Z 0.000000 0.043671 0.000000 -0.051914 0.000000 10 N 2 S -0.065962 0.000000 -0.031742 0.000000 -0.011208 11 N 2 S 0.006825 0.000000 0.006715 0.000000 0.064121 12 N 2 X -0.383704 0.000000 0.192037 0.000000 -0.146301 13 N 2 Y -0.103358 0.000000 -0.074911 0.000000 0.457197 14 N 2 Z 0.000000 0.300127 0.000000 -0.034820 0.000000 15 N 2 S 0.811739 0.000000 0.392714 0.000000 0.075873 16 N 2 X -0.589052 0.000000 0.295129 0.000000 0.097920 17 N 2 Y -0.340041 0.000000 -0.213655 0.000000 -0.350369 18 N 2 Z 0.000000 0.978935 0.000000 0.721253 0.000000 19 H 3 S -0.025190 0.045275 -0.033696 0.939531 0.100944 20 H 3 S -0.658624 1.311938 -0.366193 -0.526934 -0.141672 21 H 4 S -0.025190 -0.045275 -0.033696 -0.939531 0.100944 22 H 4 S -0.658624 -1.311938 -0.366193 0.526934 -0.141672 23 O 5 S 0.031650 0.000000 0.049034 0.000000 0.032837 24 O 5 S -0.027542 0.000000 0.003985 0.000000 -0.040240 25 O 5 X -0.164883 0.000000 0.188299 0.000000 0.048314 26 O 5 Y -0.079865 0.000000 -0.205498 0.000000 -0.200151 27 O 5 Z 0.000000 0.060079 0.000000 -0.076984 0.000000 28 O 5 S -0.189124 0.000000 -0.577233 0.000000 -0.005528 29 O 5 X -0.228806 0.000000 0.390278 0.000000 0.169351 30 O 5 Y -0.161059 0.000000 -0.529764 0.000000 -0.306863 31 O 5 Z 0.000000 0.120299 0.000000 -0.061595 0.000000 32 H 6 S -0.017404 0.000000 0.018339 0.000000 1.195337 33 H 6 S 0.194516 0.000000 1.243376 0.000000 -0.647265 21 22 23 24 25 1.5819 1.6531 1.7708 1.9231 2.1351 A' A' A'' A' A'' 1 F 1 S -0.025376 -0.000555 0.000000 0.046806 0.000000 2 F 1 S 0.062350 0.000876 0.000000 -0.093421 0.000000 3 F 1 X -0.092127 -0.031695 0.000000 0.049066 0.000000 4 F 1 Y -0.047409 -0.103597 0.000000 -0.030232 0.000000 5 F 1 Z 0.000000 0.000000 -0.049123 0.000000 -0.086721 6 F 1 S 0.087442 0.000989 0.000000 -0.254121 0.000000 7 F 1 X -0.063075 -0.004392 0.000000 0.263313 0.000000 8 F 1 Y -0.001245 -0.011410 0.000000 -0.036225 0.000000 9 F 1 Z 0.000000 0.000000 -0.009113 0.000000 0.051848 10 N 2 S 0.084816 0.046492 0.000000 0.003243 0.000000 11 N 2 S -0.213655 -0.124762 0.000000 -0.039009 0.000000 12 N 2 X 0.144782 -0.124208 0.000000 -1.045512 0.000000 13 N 2 Y 0.257892 -0.910085 0.000000 0.069257 0.000000 14 N 2 Z 0.000000 0.000000 -1.103379 0.000000 -0.022637 15 N 2 S 0.037783 -0.238215 0.000000 0.054294 0.000000 16 N 2 X -0.045303 0.161443 0.000000 1.281440 0.000000 17 N 2 Y 0.196294 1.125701 0.000000 -0.068470 0.000000 18 N 2 Z 0.000000 0.000000 1.440360 0.000000 0.051653 19 H 3 S 0.935381 0.226644 -0.151706 0.066528 0.080493 20 H 3 S -0.560787 0.134764 0.812302 -0.054274 -0.177083 21 H 4 S 0.935381 0.226644 0.151706 0.066528 -0.080493 22 H 4 S -0.560787 0.134764 -0.812302 -0.054274 0.177083 23 O 5 S -0.029453 0.000075 0.000000 -0.048796 0.000000 24 O 5 S 0.073453 0.001861 0.000000 0.131790 0.000000 25 O 5 X 0.091745 -0.007482 0.000000 0.231464 0.000000 26 O 5 Y -0.002905 -0.204862 0.000000 0.073136 0.000000 27 O 5 Z 0.000000 0.000000 -0.020157 0.000000 1.035568 28 O 5 S 0.067471 0.099219 0.000000 0.126954 0.000000 29 O 5 X 0.039961 0.159898 0.000000 0.110319 0.000000 30 O 5 Y 0.032749 -0.062015 0.000000 0.050350 0.000000 31 O 5 Z 0.000000 0.000000 0.011218 0.000000 -0.984653 32 H 6 S -0.236157 0.523689 0.000000 -0.279646 0.000000 33 H 6 S 0.193077 -0.402113 0.000000 0.316346 0.000000 26 27 28 29 30 2.2224 2.3331 2.6358 2.6390 2.6929 A' A' A' A'' A' 1 F 1 S 0.017475 0.016650 0.003146 0.000000 -0.007515 2 F 1 S -0.058665 -0.050871 -0.012407 0.000000 0.048337 3 F 1 X 0.110093 0.073399 0.335276 0.000000 0.684836 4 F 1 Y 0.041783 -0.172930 0.906584 0.000000 -0.412095 5 F 1 Z 0.000000 0.000000 0.000000 1.012687 0.000000 6 F 1 S -0.047602 -0.058512 0.000225 0.000000 -0.005269 7 F 1 X 0.002006 0.041016 -0.293405 0.000000 -0.649234 8 F 1 Y -0.038433 0.116086 -0.880412 0.000000 0.409568 9 F 1 Z 0.000000 0.000000 0.000000 -0.982189 0.000000 10 N 2 S 0.020379 0.033262 0.021122 0.000000 0.027223 11 N 2 S -0.188217 -0.307906 -0.481837 0.000000 -0.871036 12 N 2 X -0.101694 -0.152442 -0.019717 0.000000 0.062064 13 N 2 Y 0.142628 0.040616 -0.056346 0.000000 0.109136 14 N 2 Z 0.000000 0.000000 0.000000 -0.069877 0.000000 15 N 2 S 0.132110 0.317064 0.614277 0.000000 1.123083 16 N 2 X 0.299545 0.443626 -0.028317 0.000000 -0.413541 17 N 2 Y -0.232996 -0.030418 0.081255 0.000000 -0.339684 18 N 2 Z 0.000000 0.000000 0.000000 0.200005 0.000000 19 H 3 S -0.035504 0.097825 0.046355 0.119035 -0.145041 20 H 3 S -0.046253 -0.258577 -0.206130 -0.102949 -0.234763 21 H 4 S -0.035504 0.097825 0.046355 -0.119035 -0.145041 22 H 4 S -0.046253 -0.258577 -0.206130 0.102949 -0.234763 23 O 5 S -0.041669 0.004282 0.010400 0.000000 0.046099 24 O 5 S 0.193590 0.019169 -0.061481 0.000000 -0.387416 25 O 5 X -0.501069 -0.852888 -0.007531 0.000000 0.256279 26 O 5 Y -0.856392 0.549929 0.118466 0.000000 -0.055433 27 O 5 Z 0.000000 0.000000 0.000000 0.084020 0.000000 28 O 5 S 0.016422 -0.125980 0.030163 0.000000 0.302328 29 O 5 X 0.486761 1.031092 -0.003276 0.000000 -0.488112 30 O 5 Y 0.967333 -0.696599 -0.184651 0.000000 0.091277 31 O 5 Z 0.000000 0.000000 0.000000 -0.113403 0.000000 32 H 6 S -0.299034 0.157469 0.091852 0.000000 0.012062 33 H 6 S -0.007136 0.393533 -0.025332 0.000000 -0.260094 31 32 33 2.9350 3.5580 4.1391 A' A' A' 1 F 1 S 0.067265 0.008057 0.109772 2 F 1 S -0.416911 -0.064806 -1.453423 3 F 1 X -0.645191 0.025374 0.257773 4 F 1 Y 0.026518 0.067238 -0.035425 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.162075 0.016805 1.479646 7 F 1 X 0.842053 -0.016263 -0.544154 8 F 1 Y -0.040306 -0.103243 0.072118 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.004733 0.023799 0.023468 11 N 2 S -1.193030 0.759137 0.465734 12 N 2 X 0.012042 -0.200642 0.204192 13 N 2 Y 0.111568 -0.052351 -0.040531 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.817691 -1.195169 -0.779242 16 N 2 X 0.112108 0.605903 -0.648481 17 N 2 Y -0.501059 0.339785 0.237072 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.275829 0.310644 0.191914 20 H 3 S -0.325539 0.064524 0.047668 21 H 4 S -0.275829 0.310644 0.191914 22 H 4 S -0.325539 0.064524 0.047668 23 O 5 S 0.040046 0.072278 -0.004558 24 O 5 S -0.418390 -1.491442 0.206140 25 O 5 X 0.099607 -0.181932 0.046655 26 O 5 Y -0.057442 -0.152996 0.040471 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.389668 1.760737 -0.289998 29 O 5 X -0.248764 0.421670 -0.128322 30 O 5 Y 0.116567 0.428110 -0.115288 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.036173 -0.307268 0.086309 33 H 6 S -0.176278 -0.249346 -0.015675 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.7 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 22.42% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -468.1376787300 TWO ELECTRON ENERGY = 168.0606916577 NUCLEAR REPULSION ENERGY = 71.0402501264 ------------------ TOTAL ENERGY = -229.0367369459 ELECTRON-ELECTRON POTENTIAL ENERGY = 168.0606916577 NUCLEUS-ELECTRON POTENTIAL ENERGY = -697.1403493437 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 71.0402501264 ------------------ TOTAL POTENTIAL ENERGY = -458.0394075595 TOTAL KINETIC ENERGY = 229.0026706136 VIRIAL RATIO (V/T) = 2.0001487595 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999468 0.000000 0.000137 1.783331 0.086085 2 0.000513 0.000393 1.995742 0.184332 0.480535 3 0.000010 0.000029 0.001970 0.013189 0.047812 4 0.000010 0.000029 0.001970 0.013189 0.047812 5 0.000000 1.998325 0.000171 0.005667 1.213725 6 0.000000 0.001225 0.000011 0.000292 0.124030 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.128665 0.062848 0.394693 0.842205 0.628357 2 1.005249 1.119673 0.827735 0.776057 0.148466 3 0.103869 0.390748 0.040836 0.010760 0.006612 4 0.103869 0.390748 0.040836 0.010760 0.006612 5 0.570397 0.035983 0.490366 0.326127 0.939668 6 0.087950 0.000000 0.205534 0.034090 0.270286 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 1.907397 1.164884 0.021535 0.622990 2 0.032095 0.580355 0.046315 0.139010 3 0.012461 0.034881 0.009924 0.005269 4 0.012461 0.034881 0.009924 0.005269 5 0.035586 0.134145 1.912301 1.222906 6 0.000000 0.050854 0.000000 0.004556 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98438 1.98132 2 F 1 S 0.42881 0.60628 3 F 1 X 0.71410 0.72348 4 F 1 Y 0.86954 0.88560 5 F 1 Z 0.87189 0.88825 6 F 1 S 1.56707 1.34469 7 F 1 X 0.97368 0.96575 8 F 1 Y 1.11324 1.09822 9 F 1 Z 1.11989 1.10286 10 N 2 S 1.99009 1.98299 11 N 2 S 0.43344 0.58848 12 N 2 X 0.21507 0.20629 13 N 2 Y 0.75335 0.74936 14 N 2 Z 0.60773 0.57080 15 N 2 S 1.40450 0.93537 16 N 2 X 0.41681 0.50309 17 N 2 Y 0.92514 0.93283 18 N 2 Z 0.59036 0.64913 19 H 3 S 0.48010 0.48711 20 H 3 S 0.19827 0.34459 21 H 4 S 0.48010 0.48711 22 H 4 S 0.19827 0.34459 23 O 5 S 1.98567 1.98112 24 O 5 S 0.40759 0.58625 25 O 5 X 0.65441 0.66642 26 O 5 Y 0.56663 0.55401 27 O 5 Z 0.82733 0.84988 28 O 5 S 1.52673 1.18364 29 O 5 X 0.95035 0.93600 30 O 5 Y 0.81012 0.84722 31 O 5 Z 1.15654 1.13427 32 H 6 S 0.45184 0.46886 33 H 6 S 0.32699 0.41414 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.6123132 2 0.0383735 6.6804038 3 -0.0042323 0.3059933 0.4128072 4 -0.0042323 0.3059933 -0.0352851 0.4128072 5 0.0004470 0.0142724 0.0005344 0.0005344 8.6567181 6 -0.0000737 -0.0085657 -0.0014474 -0.0014474 0.2128595 6 6 0.5775027 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.642595 -0.642595 9.596458 -0.596458 2 N 7.336471 -0.336471 7.118333 -0.118333 3 H 0.678370 0.321630 0.831707 0.168293 4 H 0.678370 0.321630 0.831707 0.168293 5 O 8.885366 -0.885366 8.738795 -0.738795 6 H 0.778828 0.221172 0.883000 0.117000 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.713 0.440 1 5 3.504 0.086 2 3 0.997 0.840 2 4 0.997 0.840 2 5 1.836 0.402 5 6 0.983 0.910 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.559 0.559 0.000 2 N 2.525 2.525 0.000 3 H 0.883 0.883 0.000 4 H 0.883 0.883 0.000 5 O 1.440 1.440 0.000 6 H 0.918 0.918 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.060923 0.010171 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.102474 -0.224104 0.000000 0.246421 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.3 SECONDS, CPU UTILIZATION IS 22.59% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.03E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0367369459 E(1)= 0.0 E(2)= -0.3546311708 E(MP2)= -229.3913681166 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2694937407 E(2T)= -0.0851374301 E(2ST)= -0.3517716322 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3885085780 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 23.85% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.000 COORD 2=-0.100 HAS ENERGY VALUE -229.391368 F 1.70893 -0.05533 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.79496 -0.09942 0.00000 H -2.13543 0.82263 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.4162178539 -0.1330509640 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.7647645469 -0.2501089541 0.0000000000 H 1.0 -4.4081572844 1.4923055963 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.8125469 * 2.0713269 * 2.0713269 * 3.8005174 2 N 1.8125469 * 0.0000000 0.9966981 * 0.9966981 * 2.0359887 * 3 H 2.0713269 * 0.9966981 * 0.0000000 1.6184996 * 2.0947896 * 4 H 2.0713269 * 0.9966981 * 1.6184996 * 0.0000000 2.0947896 * 5 O 3.8005174 2.0359887 * 2.0947896 * 2.0947896 * 0.0000000 6 H 4.2288722 2.4208496 * 2.6648185 * 2.6648185 * 0.9828978 * 6 H 1 F 4.2288722 2 N 2.4208496 * 3 H 2.6648185 * 4 H 2.6648185 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 23.71% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 382 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2428 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10604 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 560 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 1934 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =11474 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 1174 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 6648 SCHWARZ INEQUALITY TEST SKIPPED 1038 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 60038 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.8 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.5 SECONDS, CPU UTILIZATION IS 23.80% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 66.7342163736 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0286057844 -229.0286057844 0.023225373 0.019793118 2 1 0 -229.0323229509 -0.0037171665 0.016154559 0.005445528 3 2 0 -229.0327895896 -0.0004666387 0.006967539 0.002796424 4 3 0 -229.0328503100 -0.0000607205 0.001813217 0.000633641 5 4 0 -229.0328586788 -0.0000083688 0.000879780 0.000260141 6 5 0 -229.0328599199 -0.0000012410 0.000326778 0.000125190 7 6 0 -229.0328600762 -0.0000001563 0.000185745 0.000039505 8 7 0 -229.0328600992 -0.0000000230 0.000036537 0.000013987 9 8 0 -229.0328601026 -0.0000000034 0.000017865 0.000005699 10 9 0 -229.0328601036 -0.0000000010 0.000009326 0.000002705 11 10 0 -229.0328601039 -0.0000000002 0.000002191 0.000001034 12 11 0 -229.0328601039 0.0000000000 0.000000602 0.000000278 13 12 0 -229.0328601039 0.0000000000 0.000000192 0.000000077 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0328601039 AFTER 13 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7382 -20.0716 -15.3529 -1.1479 -0.9544 A' A' A' A' A' 1 F 1 S 0.981742 -0.000021 -0.000159 -0.244137 0.049810 2 F 1 S 0.093699 -0.000356 -0.001656 0.229325 -0.044013 3 F 1 X -0.001330 0.000171 0.000830 -0.015253 -0.024563 4 F 1 Y 0.000118 -0.000119 -0.000103 -0.001271 0.002002 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.026281 0.000899 0.003757 0.784069 -0.175813 7 F 1 X 0.003150 -0.000798 -0.004025 -0.013834 -0.013501 8 F 1 Y -0.000365 0.000408 0.000549 -0.003824 0.001989 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000330 -0.000237 0.985800 -0.050747 -0.137024 11 N 2 S -0.002365 -0.001557 0.097301 0.048924 0.138570 12 N 2 X -0.001600 0.001407 0.000098 0.023624 -0.029849 13 N 2 Y 0.000195 0.000169 -0.004046 -0.020121 -0.062153 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.004283 0.002371 -0.048199 0.147255 0.406114 16 N 2 X 0.005334 -0.004336 0.000317 0.030621 -0.028294 17 N 2 Y -0.001297 -0.001033 0.009457 -0.017775 -0.054551 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001446 -0.001448 0.002509 0.024845 0.092309 20 H 3 S 0.000557 0.000942 0.009948 0.009149 0.015762 21 H 4 S -0.001446 -0.001448 0.002509 0.024845 0.092309 22 H 4 S 0.000557 0.000942 0.009948 0.009149 0.015762 23 O 5 S -0.000058 0.983143 -0.000076 -0.005464 -0.171726 24 O 5 S -0.000392 0.094310 -0.001205 0.005345 0.161665 25 O 5 X -0.000246 0.000123 -0.000843 0.003035 0.007223 26 O 5 Y -0.000121 0.002846 -0.000273 0.001073 0.043801 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.000754 -0.033492 0.002043 0.015925 0.531700 29 O 5 X 0.000913 -0.000443 0.002982 0.001447 0.001173 30 O 5 Y 0.000433 -0.005704 0.001111 0.002191 0.039187 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000383 0.002259 -0.000821 0.001808 0.095083 33 H 6 S 0.000414 0.007855 0.000601 0.000855 0.039096 6 7 8 9 10 -0.8776 -0.4695 -0.3179 -0.2704 -0.2412 A' A'' A' A' A' 1 F 1 S -0.049896 0.000000 0.010401 -0.016811 0.011924 2 F 1 S 0.043050 0.000000 -0.010969 0.015030 -0.012012 3 F 1 X 0.038928 0.000000 -0.099461 0.280131 -0.242371 4 F 1 Y -0.003313 0.000000 0.196679 0.185344 0.138909 5 F 1 Z 0.000000 0.066069 0.000000 0.000000 0.000000 6 F 1 S 0.183254 0.000000 -0.040463 0.078166 -0.053513 7 F 1 X 0.023722 0.000000 -0.120557 0.326487 -0.293385 8 F 1 Y -0.001660 0.000000 0.228930 0.224139 0.166980 9 F 1 Z 0.000000 0.071183 0.000000 0.000000 0.000000 10 N 2 S 0.162010 0.000000 -0.070802 -0.028081 0.015549 11 N 2 S -0.163640 0.000000 0.064902 0.030466 -0.024019 12 N 2 X -0.000930 0.000000 0.075622 -0.150342 0.131977 13 N 2 Y 0.079598 0.000000 0.348788 0.145825 0.012906 14 N 2 Z 0.000000 0.406078 0.000000 0.000000 0.000000 15 N 2 S -0.497589 0.000000 0.334959 0.109235 -0.047840 16 N 2 X -0.006969 0.000000 0.102907 -0.222056 0.161928 17 N 2 Y 0.073631 0.000000 0.381932 0.181668 0.005226 18 N 2 Z 0.000000 0.322948 0.000000 0.000000 0.000000 19 H 3 S -0.112859 -0.234254 -0.089074 -0.016904 -0.033947 20 H 3 S -0.007518 -0.170053 -0.089018 -0.008829 0.012252 21 H 4 S -0.112859 0.234254 -0.089074 -0.016904 -0.033947 22 H 4 S -0.007518 0.170053 -0.089018 -0.008829 0.012252 23 O 5 S -0.157984 0.000000 0.026379 -0.028216 -0.072365 24 O 5 S 0.144304 0.000000 -0.021603 0.018055 0.054919 25 O 5 X -0.036883 0.000000 -0.062232 0.175135 -0.026462 26 O 5 Y 0.042223 0.000000 0.124721 -0.140704 -0.299106 27 O 5 Z 0.000000 0.032673 0.000000 0.000000 0.000000 28 O 5 S 0.506941 0.000000 -0.130498 0.160448 0.359501 29 O 5 X -0.021639 0.000000 -0.051792 0.204070 -0.043694 30 O 5 Y 0.040826 0.000000 0.134036 -0.149168 -0.332194 31 O 5 Z 0.000000 0.034580 0.000000 0.000000 0.000000 32 H 6 S 0.098735 0.000000 0.093360 -0.143781 -0.185078 33 H 6 S 0.046982 0.000000 0.116303 -0.152071 -0.212381 11 12 13 14 15 -0.2387 -0.2193 -0.1333 -0.0872 0.4149 A'' A' A'' A' A' 1 F 1 S 0.000000 0.000079 0.000000 -0.007361 0.035983 2 F 1 S 0.000000 0.002940 0.000000 0.003096 -0.034848 3 F 1 X 0.000000 0.063639 0.000000 -0.244874 0.239501 4 F 1 Y 0.000000 0.423663 0.000000 0.060219 -0.046463 5 F 1 Z 0.520944 0.000000 0.018397 0.000000 0.000000 6 F 1 S 0.000000 -0.009793 0.000000 0.038565 -0.176623 7 F 1 X 0.000000 0.086188 0.000000 -0.325000 0.349252 8 F 1 Y 0.000000 0.507841 0.000000 0.078528 -0.066432 9 F 1 Z 0.625743 0.000000 0.019522 0.000000 0.000000 10 N 2 S 0.000000 0.037374 0.000000 0.053678 -0.020911 11 N 2 S 0.000000 -0.035162 0.000000 -0.069826 0.018147 12 N 2 X 0.000000 0.023204 0.000000 -0.043125 0.455632 13 N 2 Y 0.000000 -0.266470 0.000000 -0.042950 -0.022902 14 N 2 Z -0.077825 0.000000 -0.063025 0.000000 0.000000 15 N 2 S 0.000000 -0.164826 0.000000 -0.193151 0.123042 16 N 2 X 0.000000 0.050653 0.000000 -0.071384 0.620282 17 N 2 Y 0.000000 -0.275576 0.000000 -0.049373 -0.046671 18 N 2 Z -0.054279 0.000000 -0.075518 0.000000 0.000000 19 H 3 S 0.053814 0.076494 0.033371 -0.038490 -0.009898 20 H 3 S -0.003701 0.020549 -0.045664 0.020619 -0.050941 21 H 4 S -0.053814 0.076494 -0.033371 -0.038490 -0.009898 22 H 4 S 0.003701 0.020549 0.045664 0.020619 -0.050941 23 O 5 S 0.000000 0.020341 0.000000 0.001416 -0.045897 24 O 5 S 0.000000 -0.014014 0.000000 -0.006541 0.034870 25 O 5 X 0.000000 -0.078252 0.000000 0.388502 0.188639 26 O 5 Y 0.000000 0.086697 0.000000 0.150246 0.082907 27 O 5 Z -0.020458 0.000000 0.499312 0.000000 0.000000 28 O 5 S 0.000000 -0.109995 0.000000 0.004904 0.279190 29 O 5 X 0.000000 -0.093167 0.000000 0.521620 0.263352 30 O 5 Y 0.000000 0.089236 0.000000 0.203982 0.161336 31 O 5 Z -0.030610 0.000000 0.644156 0.000000 0.000000 32 H 6 S 0.000000 0.082752 0.000000 -0.002115 0.008976 33 H 6 S 0.000000 0.081551 0.000000 -0.020961 -0.244998 16 17 18 19 20 0.4806 0.5601 0.5772 1.3667 1.4855 A' A'' A' A'' A' 1 F 1 S -0.013873 0.000000 0.003843 0.000000 -0.001195 2 F 1 S 0.011354 0.000000 -0.004041 0.000000 0.012668 3 F 1 X -0.023842 0.000000 0.035299 0.000000 -0.025781 4 F 1 Y -0.012021 0.000000 -0.011369 0.000000 0.018071 5 F 1 Z 0.000000 0.027054 0.000000 -0.093699 0.000000 6 F 1 S 0.084551 0.000000 -0.016563 0.000000 -0.017966 7 F 1 X -0.052701 0.000000 0.050547 0.000000 0.029611 8 F 1 Y -0.017301 0.000000 -0.016199 0.000000 -0.000223 9 F 1 Z 0.000000 0.042558 0.000000 -0.034331 0.000000 10 N 2 S -0.117192 0.000000 -0.027408 0.000000 -0.004457 11 N 2 S 0.027946 0.000000 0.003895 0.000000 0.059446 12 N 2 X -0.065354 0.000000 0.095069 0.000000 -0.170116 13 N 2 Y -0.175432 0.000000 -0.070593 0.000000 0.506265 14 N 2 Z 0.000000 0.306012 0.000000 -0.039291 0.000000 15 N 2 S 1.315855 0.000000 0.352619 0.000000 0.066025 16 N 2 X -0.158247 0.000000 0.129735 0.000000 0.128474 17 N 2 Y -0.539845 0.000000 -0.186090 0.000000 -0.380921 18 N 2 Z 0.000000 0.972802 0.000000 0.723022 0.000000 19 H 3 S -0.055685 0.048833 -0.031839 0.934108 0.188932 20 H 3 S -1.018861 1.301141 -0.314944 -0.512999 -0.197547 21 H 4 S -0.055685 -0.048833 -0.031839 -0.934108 0.188932 22 H 4 S -1.018861 -1.301141 -0.314944 0.512999 -0.197547 23 O 5 S -0.032672 0.000000 0.066789 0.000000 0.027774 24 O 5 S 0.010860 0.000000 -0.007976 0.000000 -0.020431 25 O 5 X -0.023450 0.000000 0.140156 0.000000 0.094848 26 O 5 Y 0.033852 0.000000 -0.232100 0.000000 -0.186755 27 O 5 Z 0.000000 0.057180 0.000000 -0.087161 0.000000 28 O 5 S 0.276784 0.000000 -0.703084 0.000000 -0.018723 29 O 5 X -0.013876 0.000000 0.305225 0.000000 0.150417 30 O 5 Y 0.100493 0.000000 -0.581658 0.000000 -0.310863 31 O 5 Z 0.000000 0.100574 0.000000 -0.022148 0.000000 32 H 6 S -0.013224 0.000000 0.007642 0.000000 1.135701 33 H 6 S -0.303050 0.000000 1.326904 0.000000 -0.595013 21 22 23 24 25 1.5372 1.6216 1.7460 1.8162 2.1387 A' A' A'' A' A'' 1 F 1 S -0.022637 0.003140 0.000000 0.038696 0.000000 2 F 1 S 0.059372 -0.007569 0.000000 -0.085217 0.000000 3 F 1 X -0.101769 -0.016553 0.000000 0.081802 0.000000 4 F 1 Y -0.052389 -0.088346 0.000000 -0.015253 0.000000 5 F 1 Z 0.000000 0.000000 -0.046857 0.000000 -0.070818 6 F 1 S 0.064639 -0.013069 0.000000 -0.167906 0.000000 7 F 1 X -0.046732 0.009853 0.000000 0.173996 0.000000 8 F 1 Y 0.000164 -0.000368 0.000000 -0.028366 0.000000 9 F 1 Z 0.000000 0.000000 0.003236 0.000000 0.044480 10 N 2 S 0.083550 0.034251 0.000000 -0.006680 0.000000 11 N 2 S -0.185040 -0.086763 0.000000 0.043007 0.000000 12 N 2 X 0.100728 -0.183883 0.000000 -0.993841 0.000000 13 N 2 Y 0.103327 -0.912890 0.000000 0.070158 0.000000 14 N 2 Z 0.000000 0.000000 -1.100393 0.000000 -0.013460 15 N 2 S -0.029872 -0.246591 0.000000 -0.030736 0.000000 16 N 2 X -0.007250 0.187109 0.000000 1.058242 0.000000 17 N 2 Y 0.364828 1.068496 0.000000 -0.081141 0.000000 18 N 2 Z 0.000000 0.000000 1.442725 0.000000 0.031960 19 H 3 S 0.936979 0.118585 -0.157105 -0.001553 0.094036 20 H 3 S -0.502006 0.203060 0.823992 0.018812 -0.171591 21 H 4 S 0.936979 0.118585 0.157105 -0.001553 -0.094036 22 H 4 S -0.502006 0.203060 -0.823992 0.018812 0.171591 23 O 5 S -0.030923 0.004636 0.000000 -0.040554 0.000000 24 O 5 S 0.080126 0.005484 0.000000 0.129960 0.000000 25 O 5 X 0.118053 0.039496 0.000000 0.305628 0.000000 26 O 5 Y -0.003267 -0.185590 0.000000 0.117305 0.000000 27 O 5 Z 0.000000 0.000000 -0.008173 0.000000 1.035080 28 O 5 S 0.044089 0.051453 0.000000 0.013088 0.000000 29 O 5 X 0.002070 0.101650 0.000000 -0.067419 0.000000 30 O 5 Y 0.073938 -0.080575 0.000000 0.026479 0.000000 31 O 5 Z 0.000000 0.000000 0.016372 0.000000 -0.973156 32 H 6 S -0.308399 0.581840 0.000000 -0.336234 0.000000 33 H 6 S 0.218877 -0.416636 0.000000 0.318582 0.000000 26 27 28 29 30 2.2099 2.3209 2.6027 2.6134 2.6426 A' A' A' A'' A' 1 F 1 S 0.021122 0.016417 0.000571 0.000000 -0.005972 2 F 1 S -0.076833 -0.059679 -0.004748 0.000000 0.031314 3 F 1 X 0.167119 0.143736 0.453251 0.000000 0.509130 4 F 1 Y -0.005805 -0.165024 0.799504 0.000000 -0.597266 5 F 1 Z 0.000000 0.000000 0.000000 1.012676 0.000000 6 F 1 S -0.035285 -0.027661 0.012767 0.000000 0.007802 7 F 1 X -0.032157 -0.032920 -0.416162 0.000000 -0.486984 8 F 1 Y -0.008870 0.114652 -0.766696 0.000000 0.584214 9 F 1 Z 0.000000 0.000000 0.000000 -0.975391 0.000000 10 N 2 S 0.026204 0.033706 0.024105 0.000000 0.019278 11 N 2 S -0.374178 -0.481697 -0.648556 0.000000 -0.758086 12 N 2 X -0.210594 -0.198819 0.046295 0.000000 0.139592 13 N 2 Y 0.133558 0.028657 -0.027334 0.000000 0.114370 14 N 2 Z 0.000000 0.000000 0.000000 -0.066796 0.000000 15 N 2 S 0.417188 0.604550 0.837997 0.000000 0.995791 16 N 2 X 0.347770 0.346827 -0.174401 0.000000 -0.424283 17 N 2 Y -0.226589 -0.057073 -0.024571 0.000000 -0.345661 18 N 2 Z 0.000000 0.000000 0.000000 0.175415 0.000000 19 H 3 S -0.009074 0.111164 0.000732 0.110773 -0.162854 20 H 3 S -0.142243 -0.314103 -0.236796 -0.091075 -0.185140 21 H 4 S -0.009074 0.111164 0.000732 -0.110773 -0.162854 22 H 4 S -0.142243 -0.314103 -0.236796 0.091075 -0.185140 23 O 5 S -0.035800 0.018991 0.018645 0.000000 0.036099 24 O 5 S 0.166248 -0.057560 -0.152482 0.000000 -0.339582 25 O 5 X -0.543632 -0.706256 0.162146 0.000000 0.404031 26 O 5 Y -0.785192 0.652571 0.070089 0.000000 -0.080248 27 O 5 Z 0.000000 0.000000 0.000000 0.066835 0.000000 28 O 5 S 0.010993 -0.116440 0.130655 0.000000 0.325270 29 O 5 X 0.519297 0.822511 -0.220799 0.000000 -0.584319 30 O 5 Y 0.858233 -0.809235 -0.095762 0.000000 0.139228 31 O 5 Z 0.000000 0.000000 0.000000 -0.084245 0.000000 32 H 6 S -0.249496 0.211040 0.069080 0.000000 -0.007244 33 H 6 S -0.008880 0.329589 -0.112870 0.000000 -0.273343 31 32 33 2.9218 3.4468 4.0275 A' A' A' 1 F 1 S 0.063119 0.003133 -0.116437 2 F 1 S -0.412285 -0.017760 1.437034 3 F 1 X -0.707105 0.025332 -0.243099 4 F 1 Y 0.053172 0.047824 0.030630 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.195847 -0.008754 -1.383720 7 F 1 X 0.865963 -0.017039 0.457722 8 F 1 Y -0.067571 -0.069625 -0.056834 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.002091 0.010826 -0.018351 11 N 2 S -1.111788 0.600402 -0.478862 12 N 2 X -0.035818 -0.197466 -0.200882 13 N 2 Y 0.101943 -0.046651 0.040923 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.657489 -0.880057 0.756628 16 N 2 X 0.150406 0.435933 0.500656 17 N 2 Y -0.451459 0.264007 -0.224569 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.252205 0.242419 -0.188464 20 H 3 S -0.298772 0.055207 -0.045879 21 H 4 S -0.252205 0.242419 -0.188464 22 H 4 S -0.298772 0.055207 -0.045879 23 O 5 S 0.029179 0.086476 0.003504 24 O 5 S -0.342053 -1.498039 -0.125659 25 O 5 X 0.140760 -0.155379 -0.030136 26 O 5 Y -0.043957 -0.164869 -0.027349 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.351667 1.658930 0.162592 29 O 5 X -0.229024 0.246668 0.070420 30 O 5 Y 0.097643 0.428400 0.070919 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.036237 -0.276017 -0.057057 33 H 6 S -0.147513 -0.320843 0.012800 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 22.31% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -459.2939745510 TWO ELECTRON ENERGY = 163.5268980735 NUCLEAR REPULSION ENERGY = 66.7342163736 ------------------ TOTAL ENERGY = -229.0328601039 ELECTRON-ELECTRON POTENTIAL ENERGY = 163.5268980735 NUCLEUS-ELECTRON POTENTIAL ENERGY = -688.0558319312 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 66.7342163736 ------------------ TOTAL POTENTIAL ENERGY = -457.7947174841 TOTAL KINETIC ENERGY = 228.7618573802 VIRIAL RATIO (V/T) = 2.0011846500 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999687 0.000000 0.000079 1.845332 0.072206 2 0.000297 0.000133 1.996008 0.133520 0.684940 3 0.000008 0.000016 0.001929 0.009870 0.073205 4 0.000008 0.000016 0.001929 0.009870 0.073205 5 0.000000 1.998551 0.000050 0.001332 0.987304 6 0.000000 0.001285 0.000005 0.000077 0.109140 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.076912 0.038986 0.392455 0.872834 0.615460 2 0.852774 1.160994 1.203176 0.491837 0.186083 3 0.086704 0.393955 0.059936 0.001428 0.003667 4 0.086704 0.393955 0.059936 0.001428 0.003667 5 0.787063 0.012110 0.198868 0.476648 0.909548 6 0.109845 0.000000 0.085629 0.155825 0.281575 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 1.951986 1.287050 0.001965 0.466534 2 0.025470 0.499549 0.017431 0.086705 3 0.009066 0.022657 0.005806 0.005202 4 0.009066 0.022657 0.005806 0.005202 5 0.004412 0.123079 1.968993 1.435442 6 0.000000 0.045008 0.000000 0.000916 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98428 1.98141 2 F 1 S 0.43094 0.60639 3 F 1 X 0.69568 0.70351 4 F 1 Y 0.87326 0.88859 5 F 1 Z 0.87577 0.89131 6 F 1 S 1.56763 1.36195 7 F 1 X 0.96541 0.95545 8 F 1 Y 1.11133 1.09656 9 F 1 Z 1.11716 1.10133 10 N 2 S 1.98971 1.98321 11 N 2 S 0.44187 0.58763 12 N 2 X 0.19494 0.18919 13 N 2 Y 0.75965 0.75293 14 N 2 Z 0.61243 0.57376 15 N 2 S 1.40059 0.94890 16 N 2 X 0.43108 0.48521 17 N 2 Y 0.91719 0.92800 18 N 2 Z 0.59146 0.64872 19 H 3 S 0.47904 0.47887 20 H 3 S 0.19441 0.34413 21 H 4 S 0.47904 0.47887 22 H 4 S 0.19441 0.34413 23 O 5 S 1.98548 1.98122 24 O 5 S 0.40844 0.58459 25 O 5 X 0.65611 0.66805 26 O 5 Y 0.55617 0.54211 27 O 5 Z 0.82507 0.84695 28 O 5 S 1.53127 1.20730 29 O 5 X 0.98366 0.96894 30 O 5 Y 0.79676 0.83966 31 O 5 Z 1.16044 1.13983 32 H 6 S 0.45632 0.47048 33 H 6 S 0.33299 0.42085 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5541987 2 0.0626216 6.6551227 3 0.0022972 0.2926003 0.4028344 4 0.0022972 0.2926003 -0.0360287 0.4028344 5 0.0000871 0.0399216 0.0137805 0.0137805 8.6276516 6 -0.0000162 -0.0039502 -0.0020355 -0.0020355 0.2081770 6 6 0.5891639 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.621486 -0.621486 9.586501 -0.586501 2 N 7.338916 -0.338916 7.097546 -0.097546 3 H 0.673448 0.326552 0.822992 0.177008 4 H 0.673448 0.326552 0.822992 0.177008 5 O 8.903398 -0.903398 8.778637 -0.778637 6 H 0.789303 0.210697 0.891330 0.108670 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.813 0.481 1 5 3.801 0.085 2 3 0.997 0.836 2 4 0.997 0.836 2 5 2.036 0.371 5 6 0.983 0.914 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.598 0.598 0.000 2 N 2.528 2.528 0.000 3 H 0.884 0.884 0.000 4 H 0.884 0.884 0.000 5 O 1.425 1.425 0.000 6 H 0.920 0.920 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.007304 -0.020579 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.735439 -0.213140 0.000000 0.765701 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.9 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 3.9 SECONDS, CPU UTILIZATION IS 22.34% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.63E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0328601039 E(1)= 0.0 E(2)= -0.3590331806 E(MP2)= -229.3918932844 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2734915070 E(2T)= -0.0855416736 E(2ST)= -0.3567036996 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3895638034 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.3 SECONDS, CPU UTILIZATION IS 22.17% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.100 COORD 2= 0.100 HAS ENERGY VALUE -229.391893 F 1.80778 -0.07041 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.99223 -0.13235 0.00000 H -2.33270 0.78969 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.4162178539 -0.1330509640 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.5783718137 -0.2189899551 0.0000000000 H 1.0 -4.2217645512 1.5234245953 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.8125469 * 2.0713269 * 2.0713269 * 3.7016571 2 N 1.8125469 * 0.0000000 0.9966981 * 0.9966981 * 1.9359887 * 3 H 2.0713269 * 0.9966981 * 0.0000000 1.6184996 * 2.0069400 * 4 H 2.0713269 * 0.9966981 * 1.6184996 * 0.0000000 2.0069400 * 5 O 3.7016571 1.9359887 * 2.0069400 * 2.0069400 * 0.0000000 6 H 4.1358067 2.3294889 * 2.5892327 * 2.5892327 * 0.9828978 * 6 H 1 F 4.1358067 2 N 2.3294889 * 3 H 2.5892327 * 4 H 2.5892327 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 4.5 SECONDS, CPU UTILIZATION IS 21.15% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 382 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2428 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10604 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 560 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2023 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12022 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 2363 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 8093 SCHWARZ INEQUALITY TEST SKIPPED 984 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 61654 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.0 SECONDS, CPU UTILIZATION IS 19.32% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 68.0276445664 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0354535536 -229.0354535536 0.012100892 0.010340427 2 1 0 -229.0363474940 -0.0008939404 0.007412272 0.002533406 3 2 0 -229.0364486827 -0.0001011887 0.003010462 0.000931709 4 3 0 -229.0364623423 -0.0000136596 0.000665067 0.000487155 5 4 0 -229.0364641904 -0.0000018482 0.000271451 0.000093777 6 5 0 -229.0364643541 -0.0000001637 0.000114086 0.000066236 7 6 0 -229.0364643806 -0.0000000265 0.000038878 0.000026672 8 7 0 -229.0364643850 -0.0000000043 0.000013762 0.000004613 9 8 0 -229.0364643855 -0.0000000005 0.000004684 0.000001683 10 9 0 -229.0364643856 -0.0000000001 0.000002717 0.000000712 11 10 0 -229.0364643856 0.0000000000 0.000000635 0.000000192 12 11 0 -229.0364643856 0.0000000000 0.000000426 0.000000068 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0364643856 AFTER 12 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.7131 -20.0871 -15.3409 -1.1289 -0.9711 A' A' A' A' A' 1 F 1 S 0.981739 -0.000025 -0.000152 -0.242958 0.049129 2 F 1 S 0.093740 -0.000420 -0.001581 0.227316 -0.043630 3 F 1 X -0.001313 0.000199 0.000800 -0.015601 -0.018262 4 F 1 Y 0.000120 -0.000139 -0.000086 -0.001208 0.001533 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.026336 0.001064 0.003560 0.781140 -0.170738 7 F 1 X 0.003188 -0.000933 -0.003859 -0.013375 -0.009174 8 F 1 Y -0.000381 0.000475 0.000485 -0.003827 0.001830 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000314 -0.000308 0.985841 -0.053560 -0.117483 11 N 2 S -0.002261 -0.001932 0.097622 0.051596 0.118884 12 N 2 X -0.001669 0.001467 -0.000245 0.022630 -0.034576 13 N 2 Y 0.000194 0.000171 -0.004052 -0.021195 -0.051593 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.004057 0.003302 -0.048876 0.155319 0.344130 16 N 2 X 0.005592 -0.005233 0.001206 0.029579 -0.033055 17 N 2 Y -0.001253 -0.001244 0.009624 -0.018674 -0.044856 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001384 -0.001662 0.002714 0.026656 0.078559 20 H 3 S 0.000548 0.000993 0.009897 0.009928 0.013709 21 H 4 S -0.001384 -0.001662 0.002714 0.026656 0.078559 22 H 4 S 0.000548 0.000993 0.009897 0.009928 0.013709 23 O 5 S -0.000072 0.983175 -0.000121 -0.009222 -0.187083 24 O 5 S -0.000478 0.094650 -0.001486 0.009007 0.175955 25 O 5 X -0.000265 0.000353 -0.000823 0.004261 0.009212 26 O 5 Y -0.000138 0.002856 -0.000277 0.001874 0.047555 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001006 -0.034232 0.002869 0.026897 0.578573 29 O 5 X 0.001096 -0.001234 0.003672 0.001999 0.004234 30 O 5 Y 0.000528 -0.005790 0.001273 0.003231 0.043187 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000440 0.002418 -0.000983 0.003503 0.102544 33 H 6 S 0.000454 0.007618 0.000734 0.001201 0.039960 6 7 8 9 10 -0.8688 -0.4614 -0.3172 -0.2692 -0.2422 A' A'' A' A' A' 1 F 1 S 0.055235 0.000000 0.011909 -0.014546 0.015063 2 F 1 S -0.047689 0.000000 -0.011686 0.011648 -0.014414 3 F 1 X -0.040558 0.000000 -0.107856 0.213983 -0.262210 4 F 1 Y 0.003408 0.000000 0.140409 0.178300 0.130423 5 F 1 Z 0.000000 0.061838 0.000000 0.000000 0.000000 6 F 1 S -0.201798 0.000000 -0.048280 0.070657 -0.067581 7 F 1 X -0.024959 0.000000 -0.127355 0.243854 -0.314558 8 F 1 Y 0.002027 0.000000 0.161756 0.216020 0.156060 9 F 1 Z 0.000000 0.066165 0.000000 0.000000 0.000000 10 N 2 S -0.175521 0.000000 -0.067664 -0.038947 0.003298 11 N 2 S 0.175181 0.000000 0.063476 0.037446 -0.010544 12 N 2 X 0.000880 0.000000 0.083218 -0.129075 0.154476 13 N 2 Y -0.085454 0.000000 0.303929 0.240644 0.059131 14 N 2 Z 0.000000 0.403437 0.000000 0.000000 0.000000 15 N 2 S 0.541217 0.000000 0.315624 0.173437 0.005361 16 N 2 X -0.000761 0.000000 0.118746 -0.192114 0.193926 17 N 2 Y -0.079485 0.000000 0.332440 0.282890 0.056498 18 N 2 Z 0.000000 0.320954 0.000000 0.000000 0.000000 19 H 3 S 0.121226 -0.233476 -0.074743 -0.050272 -0.042382 20 H 3 S 0.010467 -0.172728 -0.084563 -0.034051 0.001716 21 H 4 S 0.121226 0.233476 -0.074743 -0.050272 -0.042382 22 H 4 S 0.010467 0.172728 -0.084563 -0.034051 0.001716 23 O 5 S 0.139640 0.000000 0.041029 -0.027375 -0.066711 24 O 5 S -0.126247 0.000000 -0.032578 0.016737 0.051816 25 O 5 X 0.043782 0.000000 -0.092489 0.187906 -0.078736 26 O 5 Y -0.038655 0.000000 0.193563 -0.135340 -0.279921 27 O 5 Z 0.000000 0.045085 0.000000 0.000000 0.000000 28 O 5 S -0.455336 0.000000 -0.202855 0.157359 0.328269 29 O 5 X 0.023705 0.000000 -0.084301 0.223528 -0.103916 30 O 5 Y -0.038619 0.000000 0.208459 -0.142971 -0.314207 31 O 5 Z 0.000000 0.048481 0.000000 0.000000 0.000000 32 H 6 S -0.090157 0.000000 0.144394 -0.144569 -0.156199 33 H 6 S -0.043740 0.000000 0.169601 -0.149817 -0.172821 11 12 13 14 15 -0.2189 -0.2029 -0.1466 -0.0888 0.4389 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.000905 0.000000 -0.006950 0.034849 2 F 1 S 0.000000 0.003824 0.000000 0.002968 -0.033869 3 F 1 X 0.000000 0.093779 0.000000 -0.283630 0.227358 4 F 1 Y 0.000000 0.446848 0.000000 0.073404 -0.045295 5 F 1 Z 0.518526 0.000000 0.036804 0.000000 0.000000 6 F 1 S 0.000000 -0.004918 0.000000 0.035553 -0.170990 7 F 1 X 0.000000 0.122699 0.000000 -0.371868 0.332859 8 F 1 Y 0.000000 0.539240 0.000000 0.094281 -0.065034 9 F 1 Z 0.626879 0.000000 0.042067 0.000000 0.000000 10 N 2 S 0.000000 0.030945 0.000000 0.059868 -0.021659 11 N 2 S 0.000000 -0.028228 0.000000 -0.075204 0.016555 12 N 2 X 0.000000 0.012872 0.000000 -0.038348 0.449761 13 N 2 Y 0.000000 -0.240072 0.000000 -0.057490 -0.029794 14 N 2 Z -0.071379 0.000000 -0.079608 0.000000 0.000000 15 N 2 S 0.000000 -0.140149 0.000000 -0.214050 0.156967 16 N 2 X 0.000000 0.032695 0.000000 -0.046812 0.615343 17 N 2 Y 0.000000 -0.245273 0.000000 -0.069034 -0.066540 18 N 2 Z -0.048626 0.000000 -0.089352 0.000000 0.000000 19 H 3 S 0.050568 0.073463 0.042254 -0.040106 -0.015271 20 H 3 S -0.005417 0.019826 -0.037601 0.008303 -0.091166 21 H 4 S -0.050568 0.073463 -0.042254 -0.040106 -0.015271 22 H 4 S 0.005417 0.019826 0.037601 0.008303 -0.091166 23 O 5 S 0.000000 0.014329 0.000000 -0.001640 -0.056044 24 O 5 S 0.000000 -0.010028 0.000000 -0.004942 0.039976 25 O 5 X 0.000000 -0.067940 0.000000 0.366251 0.192165 26 O 5 Y 0.000000 0.058262 0.000000 0.140904 0.099310 27 O 5 Z -0.038749 0.000000 0.498830 0.000000 0.000000 28 O 5 S 0.000000 -0.078230 0.000000 0.022388 0.364982 29 O 5 X 0.000000 -0.081262 0.000000 0.494864 0.273707 30 O 5 Y 0.000000 0.057274 0.000000 0.194365 0.202603 31 O 5 Z -0.055145 0.000000 0.640711 0.000000 0.000000 32 H 6 S 0.000000 0.061185 0.000000 -0.003207 0.008539 33 H 6 S 0.000000 0.058457 0.000000 -0.030663 -0.336485 16 17 18 19 20 0.4850 0.5669 0.5727 1.3766 1.4816 A' A'' A' A'' A' 1 F 1 S -0.015811 0.000000 0.005132 0.000000 -0.000350 2 F 1 S 0.013124 0.000000 -0.005082 0.000000 0.009323 3 F 1 X -0.036238 0.000000 0.044031 0.000000 -0.019410 4 F 1 Y -0.009573 0.000000 -0.014221 0.000000 0.018298 5 F 1 Z 0.000000 0.027536 0.000000 -0.093381 0.000000 6 F 1 S 0.094069 0.000000 -0.023257 0.000000 -0.017719 7 F 1 X -0.070711 0.000000 0.064965 0.000000 0.027447 8 F 1 Y -0.014125 0.000000 -0.020565 0.000000 0.001384 9 F 1 Z 0.000000 0.043585 0.000000 -0.035770 0.000000 10 N 2 S -0.115687 0.000000 -0.031287 0.000000 -0.010005 11 N 2 S 0.026957 0.000000 0.005136 0.000000 0.067802 12 N 2 X -0.095032 0.000000 0.116298 0.000000 -0.154096 13 N 2 Y -0.170239 0.000000 -0.077573 0.000000 0.472381 14 N 2 Z 0.000000 0.304046 0.000000 -0.039103 0.000000 15 N 2 S 1.298484 0.000000 0.400988 0.000000 0.068207 16 N 2 X -0.195238 0.000000 0.169358 0.000000 0.103092 17 N 2 Y -0.529007 0.000000 -0.214003 0.000000 -0.369047 18 N 2 Z 0.000000 0.975274 0.000000 0.723239 0.000000 19 H 3 S -0.051314 0.047426 -0.034128 0.935632 0.118712 20 H 3 S -1.002259 1.305505 -0.365995 -0.516839 -0.153810 21 H 4 S -0.051314 -0.047426 -0.034128 -0.935632 0.118712 22 H 4 S -1.002259 -1.305505 -0.365995 0.516839 -0.153810 23 O 5 S -0.031465 0.000000 0.061039 0.000000 0.031325 24 O 5 S 0.008550 0.000000 -0.004654 0.000000 -0.032703 25 O 5 X -0.052011 0.000000 0.154313 0.000000 0.067859 26 O 5 Y 0.033858 0.000000 -0.224588 0.000000 -0.194440 27 O 5 Z 0.000000 0.058771 0.000000 -0.084590 0.000000 28 O 5 S 0.284682 0.000000 -0.661649 0.000000 -0.013122 29 O 5 X -0.062273 0.000000 0.331450 0.000000 0.159151 30 O 5 Y 0.101172 0.000000 -0.565667 0.000000 -0.311485 31 O 5 Z 0.000000 0.109692 0.000000 -0.038575 0.000000 32 H 6 S -0.015054 0.000000 0.013616 0.000000 1.180096 33 H 6 S -0.331794 0.000000 1.302278 0.000000 -0.633411 21 22 23 24 25 1.5526 1.6326 1.7549 1.8598 2.1282 A' A' A'' A' A'' 1 F 1 S -0.023701 0.001281 0.000000 0.040689 0.000000 2 F 1 S 0.061168 -0.003554 0.000000 -0.091798 0.000000 3 F 1 X -0.101630 -0.021403 0.000000 0.090809 0.000000 4 F 1 Y -0.047483 -0.091759 0.000000 -0.027605 0.000000 5 F 1 Z 0.000000 0.000000 -0.046069 0.000000 -0.072633 6 F 1 S 0.069932 -0.005423 0.000000 -0.172673 0.000000 7 F 1 X -0.051206 0.002433 0.000000 0.178090 0.000000 8 F 1 Y 0.001208 -0.000247 0.000000 -0.025574 0.000000 9 F 1 Z 0.000000 0.000000 0.002282 0.000000 0.043902 10 N 2 S 0.083159 0.039293 0.000000 0.002403 0.000000 11 N 2 S -0.190582 -0.102795 0.000000 -0.013424 0.000000 12 N 2 X 0.138114 -0.145227 0.000000 -1.018237 0.000000 13 N 2 Y 0.183195 -0.918861 0.000000 0.068492 0.000000 14 N 2 Z 0.000000 0.000000 -1.101239 0.000000 -0.020587 15 N 2 S 0.000094 -0.243596 0.000000 0.013344 0.000000 16 N 2 X -0.036544 0.161667 0.000000 1.126937 0.000000 17 N 2 Y 0.282996 1.098532 0.000000 -0.059245 0.000000 18 N 2 Z 0.000000 0.000000 1.440315 0.000000 0.046175 19 H 3 S 0.943284 0.161541 -0.157005 0.056951 0.090880 20 H 3 S -0.533294 0.177638 0.821492 -0.031540 -0.175806 21 H 4 S 0.943284 0.161541 0.157005 0.056951 -0.090880 22 H 4 S -0.533294 0.177638 -0.821492 -0.031540 0.175806 23 O 5 S -0.028979 0.002754 0.000000 -0.044042 0.000000 24 O 5 S 0.075899 0.002857 0.000000 0.131350 0.000000 25 O 5 X 0.108065 0.014353 0.000000 0.274940 0.000000 26 O 5 Y -0.012972 -0.197616 0.000000 0.089971 0.000000 27 O 5 Z 0.000000 0.000000 -0.015335 0.000000 1.035000 28 O 5 S 0.054318 0.072438 0.000000 0.060172 0.000000 29 O 5 X 0.025020 0.125897 0.000000 0.008425 0.000000 30 O 5 Y 0.043287 -0.065376 0.000000 0.035639 0.000000 31 O 5 Z 0.000000 0.000000 0.016632 0.000000 -0.979863 32 H 6 S -0.227356 0.551602 0.000000 -0.295554 0.000000 33 H 6 S 0.178462 -0.412960 0.000000 0.304728 0.000000 26 27 28 29 30 2.2036 2.3160 2.6214 2.6335 2.6591 A' A' A' A'' A' 1 F 1 S 0.018969 0.015389 0.000494 0.000000 -0.005618 2 F 1 S -0.068270 -0.054266 -0.004234 0.000000 0.029526 3 F 1 X 0.149089 0.123719 0.483853 0.000000 0.480843 4 F 1 Y 0.007842 -0.158116 0.758482 0.000000 -0.650742 5 F 1 Z 0.000000 0.000000 0.000000 1.013634 0.000000 6 F 1 S -0.032917 -0.029368 0.013567 0.000000 0.007724 7 F 1 X -0.026931 -0.019040 -0.443350 0.000000 -0.458732 8 F 1 Y -0.016301 0.107090 -0.725463 0.000000 0.634222 9 F 1 Z 0.000000 0.000000 0.000000 -0.974463 0.000000 10 N 2 S 0.026058 0.035086 0.024964 0.000000 0.017128 11 N 2 S -0.315271 -0.428204 -0.716557 0.000000 -0.744704 12 N 2 X -0.153205 -0.168413 0.051451 0.000000 0.129930 13 N 2 Y 0.143257 0.028383 -0.019906 0.000000 0.116951 14 N 2 Z 0.000000 0.000000 0.000000 -0.066494 0.000000 15 N 2 S 0.316371 0.509179 0.937234 0.000000 0.994956 16 N 2 X 0.317607 0.362251 -0.205401 0.000000 -0.421745 17 N 2 Y -0.235569 -0.036153 -0.051123 0.000000 -0.353983 18 N 2 Z 0.000000 0.000000 0.000000 0.174889 0.000000 19 H 3 S -0.016251 0.112265 -0.012355 0.110781 -0.165285 20 H 3 S -0.113618 -0.301769 -0.255969 -0.093319 -0.179810 21 H 4 S -0.016251 0.112265 -0.012355 -0.110781 -0.165285 22 H 4 S -0.113618 -0.301769 -0.255969 0.093319 -0.179810 23 O 5 S -0.037049 0.014995 0.024418 0.000000 0.041169 24 O 5 S 0.171396 -0.036705 -0.193550 0.000000 -0.369891 25 O 5 X -0.549050 -0.755020 0.157552 0.000000 0.342690 26 O 5 Y -0.802463 0.629885 0.067380 0.000000 -0.085720 27 O 5 Z 0.000000 0.000000 0.000000 0.068819 0.000000 28 O 5 S 0.014123 -0.118179 0.154329 0.000000 0.326231 29 O 5 X 0.526559 0.891920 -0.246422 0.000000 -0.552723 30 O 5 Y 0.887704 -0.790372 -0.097654 0.000000 0.144463 31 O 5 Z 0.000000 0.000000 0.000000 -0.090515 0.000000 32 H 6 S -0.265055 0.201632 0.076160 0.000000 -0.009101 33 H 6 S -0.003090 0.350540 -0.136269 0.000000 -0.274819 31 32 33 2.9364 3.4949 4.0510 A' A' A' 1 F 1 S 0.062818 0.005113 -0.116524 2 F 1 S -0.408536 -0.034572 1.439085 3 F 1 X -0.713473 0.026757 -0.243954 4 F 1 Y 0.053592 0.054790 0.032421 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.192455 0.000636 -1.387496 7 F 1 X 0.870869 -0.016384 0.460737 8 F 1 Y -0.067968 -0.080221 -0.059958 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.002463 0.016445 -0.017062 11 N 2 S -1.095739 0.693383 -0.449332 12 N 2 X -0.036617 -0.204128 -0.209026 13 N 2 Y 0.101109 -0.050374 0.039875 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.638440 -1.047929 0.706777 16 N 2 X 0.153801 0.517463 0.530349 17 N 2 Y -0.447408 0.303988 -0.213158 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.249138 0.278544 -0.176754 20 H 3 S -0.294549 0.064215 -0.042716 21 H 4 S -0.249138 0.278544 -0.176754 22 H 4 S -0.294549 0.064215 -0.042716 23 O 5 S 0.032781 0.079310 0.004002 24 O 5 S -0.372688 -1.488327 -0.155373 25 O 5 X 0.114044 -0.175150 -0.036059 26 O 5 Y -0.048695 -0.158617 -0.031514 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.371964 1.694276 0.208125 29 O 5 X -0.217854 0.334640 0.090650 30 O 5 Y 0.105474 0.426505 0.085630 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.038998 -0.290788 -0.066694 33 H 6 S -0.152506 -0.283486 0.012817 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.04 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.6 SECONDS, CPU UTILIZATION IS 18.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -462.0140040675 TWO ELECTRON ENERGY = 164.9498951155 NUCLEAR REPULSION ENERGY = 68.0276445664 ------------------ TOTAL ENERGY = -229.0364643856 ELECTRON-ELECTRON POTENTIAL ENERGY = 164.9498951155 NUCLEUS-ELECTRON POTENTIAL ENERGY = -690.8428111497 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 68.0276445664 ------------------ TOTAL POTENTIAL ENERGY = -457.8652714678 TOTAL KINETIC ENERGY = 228.8288070822 VIRIAL RATIO (V/T) = 2.0009074789 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999679 0.000000 0.000075 1.829792 0.069679 2 0.000305 0.000230 1.995953 0.144027 0.526192 3 0.000008 0.000021 0.001933 0.011221 0.054920 4 0.000008 0.000021 0.001933 0.011221 0.054920 5 0.000000 1.998471 0.000097 0.003532 1.169618 6 0.000000 0.001258 0.000008 0.000208 0.124670 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.093257 0.034579 0.260770 0.604119 0.686174 2 1.000134 1.151379 0.990157 0.721690 0.275938 3 0.103276 0.395745 0.047569 0.013741 0.006312 4 0.103276 0.395745 0.047569 0.013741 0.006312 5 0.610597 0.022553 0.463086 0.494699 0.831807 6 0.089460 0.000000 0.190848 0.152009 0.193458 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 1.949390 1.480944 0.008615 0.631493 2 0.020757 0.387061 0.028920 0.098760 3 0.007781 0.020616 0.007185 0.004712 4 0.007781 0.020616 0.007185 0.004712 5 0.014290 0.067980 1.948095 1.258153 6 0.000000 0.022783 0.000000 0.002169 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98426 1.98137 2 F 1 S 0.42903 0.60518 3 F 1 X 0.70874 0.71765 4 F 1 Y 0.86935 0.88519 5 F 1 Z 0.87138 0.88742 6 F 1 S 1.56950 1.36335 7 F 1 X 0.97945 0.96914 8 F 1 Y 1.11565 1.10053 9 F 1 Z 1.12120 1.10494 10 N 2 S 1.98984 1.98320 11 N 2 S 0.43989 0.58874 12 N 2 X 0.20079 0.19416 13 N 2 Y 0.75640 0.75042 14 N 2 Z 0.61059 0.57243 15 N 2 S 1.40236 0.94613 16 N 2 X 0.43246 0.49441 17 N 2 Y 0.91871 0.92902 18 N 2 Z 0.59047 0.64876 19 H 3 S 0.47907 0.48103 20 H 3 S 0.19597 0.34424 21 H 4 S 0.47907 0.48103 22 H 4 S 0.19597 0.34424 23 O 5 S 1.98556 1.98117 24 O 5 S 0.40906 0.58568 25 O 5 X 0.64723 0.65852 26 O 5 Y 0.56370 0.55013 27 O 5 Z 0.82865 0.85046 28 O 5 S 1.52824 1.19589 29 O 5 X 0.96029 0.94492 30 O 5 Y 0.80397 0.84343 31 O 5 Z 1.15629 1.13526 32 H 6 S 0.45356 0.46861 33 H 6 S 0.32331 0.41334 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.5892971 2 0.0558417 6.6624558 3 0.0016504 0.2967012 0.4054680 4 0.0016504 0.2967012 -0.0362045 0.4054680 5 0.0001533 0.0357780 0.0093378 0.0093378 8.6161089 6 -0.0000273 -0.0059747 -0.0019113 -0.0019113 0.2122613 6 6 0.5744343 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.648566 -0.648566 9.614763 -0.614763 2 N 7.341503 -0.341503 7.107273 -0.107273 3 H 0.675042 0.324958 0.825270 0.174730 4 H 0.675042 0.324958 0.825270 0.174730 5 O 8.882977 -0.882977 8.745477 -0.745477 6 H 0.776871 0.223129 0.881947 0.118053 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.813 0.441 1 5 3.702 0.088 2 3 0.997 0.838 2 4 0.997 0.838 2 5 1.936 0.413 5 6 0.983 0.909 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.562 0.562 0.000 2 N 2.533 2.533 0.000 3 H 0.884 0.884 0.000 4 H 0.884 0.884 0.000 5 O 1.457 1.457 0.000 6 H 0.916 0.916 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.068226 -0.010408 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.020298 -0.190506 0.000000 0.191584 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 5.7 SECONDS, CPU UTILIZATION IS 17.81% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.48E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0364643856 E(1)= 0.0 E(2)= -0.3583680177 E(MP2)= -229.3948324033 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2727212283 E(2T)= -0.0856467894 E(2ST)= -0.3558144038 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3922787893 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.08 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.0 SECONDS, CPU UTILIZATION IS 18.11% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.100 COORD 2= 0.000 HAS ENERGY VALUE -229.394832 F 1.80778 -0.07041 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.89359 -0.11588 0.00000 H -2.23406 0.80616 0.00000 ---------------------------------- ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z F 9.0 3.4162178539 -0.1330509640 0.0000000000 N 7.0 0.0301704385 0.3834703492 0.0000000000 H 1.0 -0.1416396910 -0.7025151675 -1.5292604046 H 1.0 -0.1416396910 -0.7025151675 1.5292604046 O 8.0 -3.3919790805 -0.1878709561 0.0000000000 H 1.0 -4.0353718180 1.5545435943 0.0000000000 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ 1 F 2 N 3 H 4 H 5 O 1 F 0.0000000 1.8125469 * 2.0713269 * 2.0713269 * 3.6028597 2 N 1.8125469 * 0.0000000 0.9966981 * 0.9966981 * 1.8359887 * 3 H 2.0713269 * 0.9966981 * 0.0000000 1.6184996 * 1.9202793 * 4 H 2.0713269 * 0.9966981 * 1.6184996 * 0.0000000 1.9202793 * 5 O 3.6028597 1.8359887 * 1.9202793 * 1.9202793 * 0.0000000 6 H 4.0430722 2.2388667 * 2.5153516 * 2.5153516 * 0.9828978 * 6 H 1 F 4.0430722 2 N 2.2388667 * 3 H 2.5153516 * 4 H 2.5153516 * 5 O 0.9828978 * 6 H 0.0000000 * ... LESS THAN 3.000 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.1 SECONDS, CPU UTILIZATION IS 17.87% -------------------- 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 89476 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 533 INTEGRALS, T= 0.00 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 = 382 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 2428 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 6981 II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC =10604 II,JST,KST,LST = 11 1 1 1 NREC = 2 INTLOC = 560 II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 2099 II,JST,KST,LST = 13 1 1 1 NREC = 2 INTLOC =12564 II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC = 3528 II,JST,KST,LST = 15 1 1 1 NREC = 4 INTLOC = 9492 SCHWARZ INEQUALITY TEST SKIPPED 941 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 63213 5 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 6.3 SECONDS, CPU UTILIZATION IS 17.73% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 69.4367811158 MAXIT = 30 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 266 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 39149 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD ---------------START SECOND ORDER SCF--------------- 1 0 0 -229.0359692857 -229.0359692857 0.013007239 0.011221145 2 1 0 -229.0370988031 -0.0011295174 0.008770440 0.002897902 3 2 0 -229.0372304030 -0.0001315999 0.003344864 0.000952479 4 3 0 -229.0372452371 -0.0000148341 0.000982153 0.000472504 5 4 0 -229.0372475926 -0.0000023555 0.000288670 0.000099718 6 5 0 -229.0372477775 -0.0000001849 0.000125682 0.000073153 7 6 0 -229.0372478091 -0.0000000316 0.000049584 0.000026514 8 7 0 -229.0372478135 -0.0000000043 0.000014006 0.000004409 9 8 0 -229.0372478139 -0.0000000004 0.000003651 0.000001319 10 9 0 -229.0372478139 0.0000000000 0.000001991 0.000000598 11 10 0 -229.0372478139 0.0000000000 0.000000371 0.000000151 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER) TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -229.0372478139 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -25.6861 -20.1038 -15.3283 -1.1089 -0.9935 A' A' A' A' A' 1 F 1 S 0.981736 -0.000028 -0.000143 -0.240485 0.056155 2 F 1 S 0.093788 -0.000489 -0.001491 0.224071 -0.050250 3 F 1 X -0.001294 0.000230 0.000764 -0.016122 -0.013352 4 F 1 Y 0.000122 -0.000159 -0.000066 -0.001128 0.001240 5 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 1 S -0.026406 0.001246 0.003324 0.773942 -0.191476 7 F 1 X 0.003238 -0.001084 -0.003662 -0.012879 -0.005623 8 F 1 Y -0.000402 0.000546 0.000409 -0.003794 0.001811 9 F 1 Z 0.000000 0.000000 0.000000 0.000000 0.000000 10 N 2 S -0.000293 -0.000383 0.985892 -0.058685 -0.104468 11 N 2 S -0.002127 -0.002266 0.098032 0.056488 0.105688 12 N 2 X -0.001744 0.001424 -0.000627 0.020383 -0.041018 13 N 2 Y 0.000192 0.000153 -0.004063 -0.023186 -0.044191 14 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 15 N 2 S 0.003737 0.004361 -0.049811 0.170013 0.301525 16 N 2 X 0.005927 -0.006236 0.002301 0.027265 -0.038099 17 N 2 Y -0.001193 -0.001435 0.009844 -0.020461 -0.038436 18 N 2 Z 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 3 S -0.001309 -0.001855 0.002951 0.029920 0.069211 20 H 3 S 0.000545 0.001065 0.009870 0.010857 0.010695 21 H 4 S -0.001309 -0.001855 0.002951 0.029920 0.069211 22 H 4 S 0.000545 0.001065 0.009870 0.010857 0.010695 23 O 5 S -0.000089 0.983215 -0.000180 -0.017403 -0.193914 24 O 5 S -0.000578 0.095060 -0.001716 0.016811 0.181994 25 O 5 X -0.000279 0.000598 -0.000692 0.006360 0.013552 26 O 5 Y -0.000155 0.002871 -0.000261 0.003704 0.049029 27 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 5 S 0.001335 -0.035215 0.003848 0.051135 0.598425 29 O 5 X 0.001321 -0.002182 0.004394 0.003264 0.010007 30 O 5 Y 0.000638 -0.005906 0.001417 0.005309 0.045261 31 O 5 Z 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 6 S -0.000501 0.002606 -0.001146 0.007346 0.104244 33 H 6 S 0.000499 0.007346 0.000910 0.002065 0.037824 6 7 8 9 10 -0.8579 -0.4549 -0.3250 -0.2678 -0.2418 A' A'' A' A' A' 1 F 1 S 0.058402 0.000000 0.012830 -0.015526 0.015427 2 F 1 S -0.050457 0.000000 -0.011753 0.011626 -0.014347 3 F 1 X -0.040387 0.000000 -0.101728 0.197492 -0.229220 4 F 1 Y 0.003342 0.000000 0.089592 0.143214 0.160850 5 F 1 Z 0.000000 0.056980 0.000000 0.000000 0.000000 6 F 1 S -0.212277 0.000000 -0.053587 0.076723 -0.068480 7 F 1 X -0.025242 0.000000 -0.116765 0.221371 -0.273802 8 F 1 Y 0.002339 0.000000 0.100885 0.174044 0.192367 9 F 1 Z 0.000000 0.060292 0.000000 0.000000 0.000000 10 N 2 S -0.181487 0.000000 -0.063027 -0.044157 -0.016666 11 N 2 S 0.178409 0.000000 0.061017 0.040490 0.011156 12 N 2 X 0.001631 0.000000 0.084689 -0.139297 0.151288 13 N 2 Y -0.087928 0.000000 0.243474 0.289029 0.140571 14 N 2 Z 0.000000 0.399351 0.000000 0.000000 0.000000 15 N 2 S 0.564027 0.000000 0.284976 0.207883 0.090405 16 N 2 X -0.009504 0.000000 0.123079 -0.196448 0.186761 17 N 2 Y -0.082765 0.000000 0.265924 0.335138 0.152624 18 N 2 Z 0.000000 0.317946 0.000000 0.000000 0.000000 19 H 3 S 0.124330 -0.232108 -0.054645 -0.067482 -0.055050 20 H 3 S 0.012386 -0.174927 -0.072710 -0.056953 -0.012717 21 H 4 S 0.124330 0.232108 -0.054645 -0.067482 -0.055050 22 H 4 S 0.012386 0.174927 -0.072710 -0.056953 -0.012717 23 O 5 S 0.129637 0.000000 0.052934 -0.011173 -0.062875 24 O 5 S -0.115913 0.000000 -0.041583 0.003117 0.049645 25 O 5 X 0.052714 0.000000 -0.114483 0.210956 -0.098783 26 O 5 Y -0.037870 0.000000 0.251416 -0.062318 -0.272376 27 O 5 Z 0.000000 0.062481 0.000000 0.000000 0.000000 28 O 5 S -0.431801 0.000000 -0.260228 0.079616 0.310871 29 O 5 X 0.027146 0.000000 -0.108895 0.257851 -0.125268 30 O 5 Y -0.039044 0.000000 0.271479 -0.061043 -0.308836 31 O 5 Z 0.000000 0.068277 0.000000 0.000000 0.000000 32 H 6 S -0.087167 0.000000 0.184885 -0.106251 -0.144844 33 H 6 S -0.043702 0.000000 0.208650 -0.107892 -0.150372 11 12 13 14 15 -0.1983 -0.1841 -0.1598 -0.0868 0.4638 A'' A' A'' A' A' 1 F 1 S 0.000000 -0.001671 0.000000 -0.006392 0.029914 2 F 1 S 0.000000 0.004426 0.000000 0.002918 -0.029584 3 F 1 X 0.000000 0.120232 0.000000 -0.322151 0.200664 4 F 1 Y 0.000000 0.457501 0.000000 0.088404 -0.043801 5 F 1 Z 0.509612 0.000000 0.094246 0.000000 0.000000 6 F 1 S 0.000000 -0.000885 0.000000 0.031517 -0.144245 7 F 1 X 0.000000 0.155051 0.000000 -0.417927 0.292470 8 F 1 Y 0.000000 0.556034 0.000000 0.112290 -0.063374 9 F 1 Z 0.620554 0.000000 0.112639 0.000000 0.000000 10 N 2 S 0.000000 0.024484 0.000000 0.065102 -0.039070 11 N 2 S 0.000000 -0.021353 0.000000 -0.079363 0.018851 12 N 2 X 0.000000 0.003881 0.000000 -0.032864 0.409222 13 N 2 Y 0.000000 -0.213892 0.000000 -0.071818 -0.059770 14 N 2 Z -0.055081 0.000000 -0.104374 0.000000 0.000000 15 N 2 S 0.000000 -0.113823 0.000000 -0.233768 0.375380 16 N 2 X 0.000000 0.017561 0.000000 -0.019144 0.555230 17 N 2 Y 0.000000 -0.215623 0.000000 -0.088891 -0.159226 18 N 2 Z -0.033121 0.000000 -0.109101 0.000000 0.000000 19 H 3 S 0.042008 0.070405 0.056866 -0.041586 -0.026707 20 H 3 S -0.006810 0.017320 -0.026586 -0.004910 -0.273268 21 H 4 S -0.042008 0.070405 -0.056866 -0.041586 -0.026707 22 H 4 S 0.006810 0.017320 0.026586 -0.004910 -0.273268 23 O 5 S 0.000000 0.012616 0.000000 -0.005576 -0.071962 24 O 5 S 0.000000 -0.009246 0.000000 -0.002890 0.045754 25 O 5 X 0.000000 -0.059468 0.000000 0.337207 0.169218 26 O 5 Y 0.000000 0.048059 0.000000 0.128974 0.126539 27 O 5 Z -0.094896 0.000000 0.491347 0.000000 0.000000 28 O 5 S 0.000000 -0.068658 0.000000 0.045818 0.516993 29 O 5 X 0.000000 -0.070564 0.000000 0.461482 0.243124 30 O 5 Y 0.000000 0.045049 0.000000 0.182017 0.275264 31 O 5 Z -0.128137 0.000000 0.627878 0.000000 0.000000 32 H 6 S 0.000000 0.052274 0.000000 -0.004242 0.004357 33 H 6 S 0.000000 0.050234 0.000000 -0.040467 -0.527460 16 17 18 19 20 0.4906 0.5691 0.5732 1.3860 1.4772 A' A' A'' A'' A' 1 F 1 S -0.022875 0.007796 0.000000 0.000000 -0.000431 2 F 1 S 0.019923 -0.007431 0.000000 0.000000 0.008456 3 F 1 X -0.080571 0.059797 0.000000 0.000000 -0.017783 4 F 1 Y -0.000239 -0.018601 0.000000 0.000000 0.015731 5 F 1 Z 0.000000 0.000000 0.028141 -0.093130 0.000000 6 F 1 S 0.128752 -0.037075 0.000000 0.000000 -0.015085 7 F 1 X -0.135963 0.090412 0.000000 0.000000 0.023583 8 F 1 Y -0.000981 -0.027189 0.000000 0.000000 0.002512 9 F 1 Z 0.000000 0.000000 0.044841 -0.037472 0.000000 10 N 2 S -0.110323 -0.034078 0.000000 0.000000 -0.011436 11 N 2 S 0.023889 0.006067 0.000000 0.000000 0.068363 12 N 2 X -0.194674 0.155058 0.000000 0.000000 -0.139104 13 N 2 Y -0.157543 -0.083330 0.000000 0.000000 0.438068 14 N 2 Z 0.000000 0.000000 0.301734 -0.038126 0.000000 15 N 2 S 1.242681 0.436657 0.000000 0.000000 0.064644 16 N 2 X -0.330105 0.236764 0.000000 0.000000 0.082515 17 N 2 Y -0.499386 -0.238151 0.000000 0.000000 -0.330883 18 N 2 Z 0.000000 0.000000 0.977532 0.723291 0.000000 19 H 3 S -0.042458 -0.037180 0.045971 0.937813 0.093697 20 H 3 S -0.953684 -0.411228 1.310348 -0.522693 -0.130766 21 H 4 S -0.042458 -0.037180 -0.045971 -0.937813 0.093697 22 H 4 S -0.953684 -0.411228 -1.310348 0.522693 -0.130766 23 O 5 S -0.016167 0.052044 0.000000 0.000000 0.033521 24 O 5 S -0.002267 0.000866 0.000000 0.000000 -0.041642 25 O 5 X -0.111553 0.176226 0.000000 0.000000 0.047048 26 O 5 Y 0.008621 -0.211708 0.000000 0.000000 -0.204494 27 O 5 Z 0.000000 0.000000 0.059507 -0.077822 0.000000 28 O 5 S 0.187581 -0.595234 0.000000 0.000000 -0.005419 29 O 5 X -0.158815 0.371143 0.000000 0.000000 0.166134 30 O 5 Y 0.045280 -0.538296 0.000000 0.000000 -0.306111 31 O 5 Z 0.000000 0.000000 0.117698 -0.059732 0.000000 32 H 6 S -0.017989 0.020882 0.000000 0.000000 1.209572 33 H 6 S -0.252690 1.258748 0.000000 0.000000 -0.663546 21 22 23 24 25 1.5672 1.6426 1.7637 1.9018 2.1160 A' A' A'' A' A'' 1 F 1 S -0.024502 -0.000150 0.000000 0.043659 0.000000 2 F 1 S 0.061862 -0.000452 0.000000 -0.101002 0.000000 3 F 1 X -0.099894 -0.025045 0.000000 0.105211 0.000000 4 F 1 Y -0.043672 -0.094801 0.000000 -0.040723 0.000000 5 F 1 Z 0.000000 0.000000 -0.045534 0.000000 -0.072772 6 F 1 S 0.075226 0.000323 0.000000 -0.180564 0.000000 7 F 1 X -0.056353 -0.003231 0.000000 0.183887 0.000000 8 F 1 Y 0.002088 -0.000850 0.000000 -0.022507 0.000000 9 F 1 Z 0.000000 0.000000 0.001287 0.000000 0.042168 10 N 2 S 0.082970 0.044276 0.000000 0.013534 0.000000 11 N 2 S -0.198273 -0.116221 0.000000 -0.080683 0.000000 12 N 2 X 0.178279 -0.112927 0.000000 -1.039095 0.000000 13 N 2 Y 0.234996 -0.924220 0.000000 0.079340 0.000000 14 N 2 Z 0.000000 0.000000 -1.102341 0.000000 -0.023190 15 N 2 S 0.023376 -0.246464 0.000000 0.058614 0.000000 16 N 2 X -0.066667 0.147847 0.000000 1.218132 0.000000 17 N 2 Y 0.223841 1.126947 0.000000 -0.053653 0.000000 18 N 2 Z 0.000000 0.000000 1.438404 0.000000 0.054415 19 H 3 S 0.937760 0.200457 -0.155542 0.111182 0.082875 20 H 3 S -0.551706 0.154771 0.817040 -0.087046 -0.179948 21 H 4 S 0.937760 0.200457 0.155542 0.111182 -0.082875 22 H 4 S -0.551706 0.154771 -0.817040 -0.087046 0.179948 23 O 5 S -0.028108 0.000620 0.000000 -0.047562 0.000000 24 O 5 S 0.072785 0.000174 0.000000 0.127794 0.000000 25 O 5 X 0.095187 -0.011779 0.000000 0.208739 0.000000 26 O 5 Y -0.009649 -0.203593 0.000000 0.051899 0.000000 27 O 5 Z 0.000000 0.000000 -0.019468 0.000000 1.035300 28 O 5 S 0.064041 0.096454 0.000000 0.126785 0.000000 29 O 5 X 0.038486 0.153391 0.000000 0.120508 0.000000 30 O 5 Y 0.023410 -0.054735 0.000000 0.061317 0.000000 31 O 5 Z 0.000000 0.000000 0.011537 0.000000 -0.987776 32 H 6 S -0.198561 0.512013 0.000000 -0.269443 0.000000 33 H 6 S 0.166873 -0.401317 0.000000 0.302597 0.000000 26 27 28 29 30 2.1989 2.3104 2.6413 2.6552 2.6774 A' A' A' A'' A' 1 F 1 S 0.014916 0.013213 0.000343 0.000000 -0.005450 2 F 1 S -0.053850 -0.044695 -0.003327 0.000000 0.028710 3 F 1 X 0.122369 0.096467 0.517539 0.000000 0.451775 4 F 1 Y 0.025621 -0.145426 0.709478 0.000000 -0.706502 5 F 1 Z 0.000000 0.000000 0.000000 1.014783 0.000000 6 F 1 S -0.025574 -0.029485 0.014436 0.000000 0.007456 7 F 1 X -0.025274 -0.005132 -0.473424 0.000000 -0.430475 8 F 1 Y -0.024461 0.096117 -0.676538 0.000000 0.686126 9 F 1 Z 0.000000 0.000000 0.000000 -0.973539 0.000000 10 N 2 S 0.024075 0.035378 0.026049 0.000000 0.015377 11 N 2 S -0.227927 -0.335463 -0.793075 0.000000 -0.727068 12 N 2 X -0.063808 -0.116082 0.059563 0.000000 0.124921 13 N 2 Y 0.147210 0.031605 -0.010346 0.000000 0.120240 14 N 2 Z 0.000000 0.000000 0.000000 -0.066084 0.000000 15 N 2 S 0.174868 0.350763 1.050568 0.000000 0.988307 16 N 2 X 0.248381 0.367449 -0.241444 0.000000 -0.419522 17 N 2 Y -0.238408 -0.011950 -0.082944 0.000000 -0.362996 18 N 2 Z 0.000000 0.000000 0.000000 0.174394 0.000000 19 H 3 S -0.027406 0.108695 -0.027999 0.110415 -0.167313 20 H 3 S -0.069378 -0.273947 -0.278618 -0.095465 -0.175103 21 H 4 S -0.027406 0.108695 -0.027999 -0.110415 -0.167313 22 H 4 S -0.069378 -0.273947 -0.278618 0.095465 -0.175103 23 O 5 S -0.037895 0.009591 0.030375 0.000000 0.044550 24 O 5 S 0.176915 -0.008067 -0.229229 0.000000 -0.380692 25 O 5 X -0.545014 -0.822268 0.129199 0.000000 0.260247 26 O 5 Y -0.829802 0.593208 0.064980 0.000000 -0.087784 27 O 5 Z 0.000000 0.000000 0.000000 0.069545 0.000000 28 O 5 S 0.013895 -0.120577 0.162009 0.000000 0.300786 29 O 5 X 0.516812 0.984894 -0.254789 0.000000 -0.496950 30 O 5 Y 0.931465 -0.754619 -0.103349 0.000000 0.143090 31 O 5 Z 0.000000 0.000000 0.000000 -0.096141 0.000000 32 H 6 S -0.281812 0.186076 0.084059 0.000000 -0.010520 33 H 6 S -0.006999 0.375464 -0.153825 0.000000 -0.262908 31 32 33 2.9542 3.5375 4.0776 A' A' A' 1 F 1 S 0.062536 0.008345 -0.116461 2 F 1 S -0.405491 -0.063166 1.440573 3 F 1 X -0.716364 0.026972 -0.245132 4 F 1 Y 0.052188 0.061998 0.034874 5 F 1 Z 0.000000 0.000000 0.000000 6 F 1 S 0.190338 0.019349 -1.391785 7 F 1 X 0.872201 -0.013732 0.464929 8 F 1 Y -0.066278 -0.091092 -0.064225 9 F 1 Z 0.000000 0.000000 0.000000 10 N 2 S -0.002480 0.023491 -0.015048 11 N 2 S -1.093501 0.770762 -0.412093 12 N 2 X -0.030955 -0.197727 -0.217429 13 N 2 Y 0.102006 -0.051725 0.038689 14 N 2 Z 0.000000 0.000000 0.000000 15 N 2 S 1.637929 -1.210866 0.639523 16 N 2 X 0.148990 0.600893 0.570924 17 N 2 Y -0.449721 0.338782 -0.198261 18 N 2 Z 0.000000 0.000000 0.000000 19 H 3 S -0.249917 0.311025 -0.161645 20 H 3 S -0.294302 0.069064 -0.038900 21 H 4 S -0.249917 0.311025 -0.161645 22 H 4 S -0.294302 0.069064 -0.038900 23 O 5 S 0.035507 0.071903 0.004530 24 O 5 S -0.387335 -1.487721 -0.194633 25 O 5 X 0.076810 -0.180849 -0.043400 26 O 5 Y -0.050628 -0.153425 -0.036058 27 O 5 Z 0.000000 0.000000 0.000000 28 O 5 S 0.370206 1.757198 0.271311 29 O 5 X -0.198517 0.419417 0.119309 30 O 5 Y 0.107050 0.429135 0.103572 31 O 5 Z 0.000000 0.000000 0.000000 32 H 6 S -0.038415 -0.307701 -0.078555 33 H 6 S -0.151326 -0.249323 0.012927 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.03 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 14.98% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -464.9538299857 TWO ELECTRON ENERGY = 166.4798010559 NUCLEAR REPULSION ENERGY = 69.4367811158 ------------------ TOTAL ENERGY = -229.0372478139 ELECTRON-ELECTRON POTENTIAL ENERGY = 166.4798010559 NUCLEUS-ELECTRON POTENTIAL ENERGY = -693.8728368701 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 69.4367811158 ------------------ TOTAL POTENTIAL ENERGY = -457.9562546983 TOTAL KINETIC ENERGY = 228.9190068844 VIRIAL RATIO (V/T) = 2.0005165186 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.999668 0.000000 0.000071 1.795712 0.091513 2 0.000316 0.000382 1.995848 0.164552 0.438531 3 0.000008 0.000028 0.001944 0.013630 0.042810 4 0.000008 0.000028 0.001944 0.013630 0.042810 5 0.000000 1.998335 0.000180 0.011736 1.257607 6 0.000000 0.001228 0.000013 0.000739 0.126729 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.103357 0.029747 0.157520 0.472220 0.633104 2 1.065890 1.135862 0.723770 0.961650 0.387654 3 0.111055 0.396091 0.030498 0.028256 0.012481 4 0.111055 0.396091 0.030498 0.028256 0.012481 5 0.526693 0.042209 0.756363 0.432478 0.799663 6 0.081951 0.000000 0.301352 0.077140 0.154616 11 12 13 14 2.000000 2.000000 2.000000 2.000000 1 1.901336 1.609582 0.061058 0.822759 2 0.011409 0.291119 0.051207 0.116468 3 0.005094 0.018407 0.010990 0.004899 4 0.005094 0.018407 0.010990 0.004899 5 0.077068 0.046653 1.865754 1.046923 6 0.000000 0.015833 0.000000 0.004051 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 F 1 S 1.98423 1.98132 2 F 1 S 0.42699 0.60390 3 F 1 X 0.72300 0.73308 4 F 1 Y 0.86505 0.88142 5 F 1 Z 0.86659 0.88318 6 F 1 S 1.57152 1.36490 7 F 1 X 0.99445 0.98387 8 F 1 Y 1.12027 1.10482 9 F 1 Z 1.12555 1.10884 10 N 2 S 1.98998 1.98314 11 N 2 S 0.43665 0.58905 12 N 2 X 0.20944 0.20175 13 N 2 Y 0.75318 0.74818 14 N 2 Z 0.60864 0.57116 15 N 2 S 1.40573 0.94177 16 N 2 X 0.43023 0.50345 17 N 2 Y 0.92097 0.93015 18 N 2 Z 0.58984 0.64882 19 H 3 S 0.47910 0.48360 20 H 3 S 0.19709 0.34415 21 H 4 S 0.47910 0.48360 22 H 4 S 0.19709 0.34415 23 O 5 S 1.98568 1.98114 24 O 5 S 0.40944 0.58688 25 O 5 X 0.63754 0.64814 26 O 5 Y 0.57238 0.55947 27 O 5 Z 0.83326 0.85518 28 O 5 S 1.52533 1.18153 29 O 5 X 0.93400 0.91998 30 O 5 Y 0.81226 0.84755 31 O 5 Z 1.15177 1.12990 32 H 6 S 0.45036 0.46662 33 H 6 S 0.31329 0.40533 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 9.6271982 2 0.0488580 6.6753077 3 0.0006858 0.3019141 0.4090129 4 0.0006858 0.3019141 -0.0357527 0.4090129 5 0.0002645 0.0255475 0.0017916 0.0017916 8.6158156 6 -0.0000457 -0.0088838 -0.0014608 -0.0014608 0.2164514 6 6 0.5590507 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 F 9.677647 -0.677647 9.645330 -0.645330 2 N 7.344658 -0.344658 7.117464 -0.117464 3 H 0.676191 0.323809 0.827750 0.172250 4 H 0.676191 0.323809 0.827750 0.172250 5 O 8.861662 -0.861662 8.709753 -0.709753 6 H 0.763651 0.236349 0.871954 0.128046 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.813 0.399 1 5 3.603 0.089 2 3 0.997 0.840 2 4 0.997 0.840 2 5 1.836 0.454 5 6 0.983 0.903 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 F 0.522 0.522 0.000 2 N 2.536 2.536 0.000 3 H 0.882 0.882 0.000 4 H 0.882 0.882 0.000 5 O 1.486 1.486 0.000 6 H 0.912 0.912 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.129149 -0.000236 0.000000 -1.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.796311 -0.158793 0.000000 0.811989 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.6 SECONDS, CPU UTILIZATION IS 14.94% -------------------------- ----------------------------- RHF-MP2 ENERGY CALCULATION PROGRAM WRITTEN BY K.ISHIMURA -------------------------- ----------------------------- NUMBER OF OCCUPIED ORBITALS = 14 NUMBER OF CORRELATED OCCUPIED ORBITALS = 11 NUMBER OF VIRTUAL ORBITALS = 19 NUMBER OF BASIS FUNCTIONS = 33 NUMBER OF BASIS SHELLS = 15 AO-TRANSFORMED INTEGRAL THRESHOLD = 1.00E-09 HALF-TRANSFORMED INTEGRAL THRESHOLD = 3.24E-10 TOTAL DISK REQUIRED (ALL PROCESSORS)= 0 MBYTES DISK SPACE PER CORE= 0 MBYTES, USING P= 1 MEMORY REQUIRED FOR TRANSFORMATION OF 1ST THREE INDICES= 20423 MEMORY REQUIRED FOR 4TH INDEX TRANSF. AND MP2 ENERGY= 45315 BEGINNING MP2 INTEGRAL TRANSFORMATION... BEGINNING 1ST SHELL LOOP... RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE E(0)= -229.0372478139 E(1)= 0.0 E(2)= -0.3571018794 E(MP2)= -229.3943496933 SPIN-COMPONENT-SCALED MP2 RESULTS ARE E(2S)= -0.2715201695 E(2T)= -0.0855817099 E(2ST)= -0.3543514400 = 6/5 * E(2S) + 1/3 * E(2T) SCS-MP2= -229.3915992540 ..... DONE WITH MP2 ENERGY ..... STEP CPU TIME = 0.09 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 15.93% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 0.100 COORD 2=-0.100 HAS ENERGY VALUE -229.394350 F 1.80778 -0.07041 0.00000 N 0.01597 0.20292 0.00000 H -0.07495 -0.37176 -0.80925 H -0.07495 -0.37176 0.80925 O -1.79496 -0.09942 0.00000 H -2.13543 0.82263 0.00000 ---------------------------------- ... DONE WITH POTENTIAL SURFACE SCAN ... STEP CPU TIME = 0.00 TOTAL CPU TIME = 1.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 7.7 SECONDS, CPU UTILIZATION IS 15.93% 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:28:59 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.942 + 0.292 = 1.235 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 166350 Jun 20 13:28 /mnt/disk2/nikita/scr/exam29.dat -rw-r--r-- 1 nikita 1855 Jun 20 13:28 /mnt/disk2/nikita/scr/exam29.F05 -rw-r--r-- 1 nikita 900080 Jun 20 13:28 /mnt/disk2/nikita/scr/exam29.F08 -rw-r--r-- 1 nikita 1799600 Jun 20 13:28 /mnt/disk2/nikita/scr/exam29.F10 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:29:02 EDT 2013 0.243u 0.149s 0:11.10 3.4% 0+0k 0+0io 0pf+0w