----- GAMESS execution script 'rungms' ----- This job is running on host PaulDirac under operating system Linux at Thu Jun 20 13:30:03 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 192664920 480333880 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 exam37.inp to your run's scratch directory... cp tests/standard/exam37.inp /mnt/disk2/nikita/scr/exam37.F05 unset echo /mnt/disk2/nikita/gamess/ddikick.x /mnt/disk2/nikita/gamess/gamess.00.x exam37 -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 exam37 ****************************************************** * 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 13:30:03 2013 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD>! EXAM 37. INPUT CARD>! water trimer...illustration of FMO method on clusters INPUT CARD>! INPUT CARD>! A total of 21 energies are computed in this run, INPUT CARD>! of which the very first and last are -75.0201194583 INPUT CARD>! and -149.9943977172, from various monomer and dimer INPUT CARD>! calculations. Combined together, the results for INPUT CARD>! 2-body FMO-RHF are: INPUT CARD>! Euncorr(2)= -224.910612407, RMS GRADIENT = 0.0267805 INPUT CARD>! INPUT CARD>! Explicit RHF/STO-3G calculation on these coords has INPUT CARD>! E= -224.9112662623, grad=0.0269349 INPUT CARD>! INPUT CARD>! See ../gamess/tools/fmo for larger examples based on INPUT CARD>! published data and examples involving bond fractioning. INPUT CARD>! INPUT CARD> $contrl scftyp=rhf runtyp=gradient $end INPUT CARD> $system timlim=1 $end INPUT CARD> $basis gbasis=sto ngauss=3 $end INPUT CARD> $fmo nfrag=3 icharg(1)=0,0,0 INPUT CARD> frgnam(1)=frag01,frag02,frag03 INPUT CARD> indat(1)=1,1,1, INPUT CARD> 2,2,2, INPUT CARD> 3,3,3 INPUT CARD> $end INPUT CARD> $fmoprp nprint=0 $end INPUT CARD> $fmoxyz INPUT CARD>O O .000000 .000000 .000000 INPUT CARD>H H .000000 .000000 .957200 INPUT CARD>H H .926627 .000000 -.239987 INPUT CARD>O O 2.542027 .893763 -1.001593 INPUT CARD>H H 1.991815 1.623962 -1.284979 INPUT CARD>H H 2.958433 .581215 -1.804806 INPUT CARD>O O .162059 2.462918 -1.477183 INPUT CARD>H H -.189749 1.755643 -.936605 INPUT CARD>H H -.375542 2.449889 -2.269046 INPUT CARD> $end INPUT CARD> $data INPUT CARD>Basis set input, with no atomic coordinates INPUT CARD>C1 INPUT CARD>h-1 1 INPUT CARD>c-1 6 INPUT CARD>n-1 7 INPUT CARD>o-1 8 INPUT CARD> $end 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F BASNAM= RUN TITLE --------- Basis set input, with no atomic coordinates THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 ATOM ATOMIC CHARGE H-1 1.0 C-1 6.0 N-1 7.0 O-1 8.0 ATOMIC BASIS SET LIBRARY ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S) H-1 1 S 1 3.4252509 0.154328967295 1 S 2 0.6239137 0.535328142282 1 S 3 0.1688554 0.444634542185 C-1 2 S 4 71.6168373 0.154328967295 2 S 5 13.0450963 0.535328142282 2 S 6 3.5305122 0.444634542185 3 L 7 2.9412494 -0.099967229187 0.155916274999 3 L 8 0.6834831 0.399512826089 0.607683718598 3 L 9 0.2222899 0.700115468880 0.391957393099 N-1 4 S 10 99.1061690 0.154328967295 4 S 11 18.0523124 0.535328142282 4 S 12 4.8856602 0.444634542185 5 L 13 3.7804559 -0.099967229187 0.155916274999 5 L 14 0.8784966 0.399512826089 0.607683718598 5 L 15 0.2857144 0.700115468880 0.391957393099 O-1 6 S 16 130.7093214 0.154328967295 6 S 17 23.8088661 0.535328142282 6 S 18 6.4436083 0.444634542185 7 L 19 5.0331513 -0.099967229187 0.155916274999 7 L 20 1.1695961 0.399512826089 0.607683718598 7 L 21 0.3803890 0.700115468880 0.391957393099 TOTAL NUMBER OF BASIS SET SHELLS = 7 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 16 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=GRADIENT EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE VBTYP =NONE DFTTYP=NONE TDDFT =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE 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 = 24 ICUT = 12 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=NONE OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT SOSCF IN EFFECT ORBITAL PRINTING OPTION: NPREO= 1 32767 2 1 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-10 MPTRAN = 0 DIRTRF = F AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ..... 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% 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% ---------------------- 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). NSHELL when LAP=0 7 0 KEEPER/LAP= 7 0 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 33.33% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 25.00% Initialising fragments STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00% OPENING FILE SOCCDAT WITH 13 LOGICAL RECORDS OF 28 WORDS WITH A MAXIMUM OF 13 PHYSICAL RECORDS OF 2048 WORDS ----------------------------------------------------------------------- The Fragment Molecular Orbital (FMO) method. The program is developed at the Nanoscience Research Institute (NRI) (formerly, Research Institute for Computational Sciences, RICS) National Institute of Advanced Industrial Science and Technology (AIST) AIST Tsukuba Central 2, Umezono 1-1-1, Tsukuba, 305-8568, Japan. Version 4.3 coded by D. G. Fedorov and K. Kitaura, with contributions from N. Asada, M. Chiba, C. Choi, T. Nagata, H. Nakata and C. Steinmann. All publications using the FMO method in GAMESS should reference: D. G. Fedorov, K. Kitaura, J. Chem. Phys. 120, 6832 (2004). ----------------------------------------------------------------------- Used memory (words): 5259 Number of fragments: 3 Number of layers: 1 N-body FMO method: 2 Number of atoms: 9 Total charge: 0 Number of basis sets: 1 Number of LMO types: 0 Number of boundaries: 0 MonomerSCF convergence: 0.1000E-06 Max monomerSCF iter: 30 MonomerSCF criterion: internal Max AOs per frg: 7 Layer electron correlation information nbody= 2 SCFTYP=RHF MPLEVL= 0 DFTTYP=NONE CITYP=NONE CCTYP=NONE TDDFT=NONE FMO method: FMO2-RHF FMO approximations. Using point charge approximation for the 2e ESP with the VdW factor 2.00 Using ES-dimer approximation with the VdW factor 2.00 The uniform distances will be used in ESPs. Van der Waals radii in Angstrom are: R(O )= 1.4000 R(H )= 1.2000 FMO gradient: add ESP derivative terms. FMO gradient: add Mulliken charge derivative. FMO initial guess options. Using monomer density to form dimer guess. FMO extensions. FMO automation options. FMO SCF converger options. SCF convergers: 65 65 65 65 65 65 65 65 65 65 Density will be exchanged between fragments. FMO parallelisation options. Smart parallel load balancing: large jobs first. ESPs will be shell parallelised. Broadcast all fragments at once. Do the fragment initialisation in the reverse order. FMO properties and print-out level. Voluminous print-out level. Array dimensions maxbnd,maxknd,maxcbs,maxcao,maxbbd are: 7 10 5 5 5 -------------------------------------------------- Starting layer 1 nbody=2 SCFTYP=RHF MPLEVL=0 DFTTYP=NONE CITYP=NONE CCTYP=NONE TDDFT=NONE Running initial guess for monomer 3 ******************** 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 50.00% ------------- 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 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 60.00% Running initial guess for monomer 2 ******************** 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 60.00% ------------- 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 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% Running initial guess for monomer 1 ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 57.14% ------------- 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 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS). 2=A 3=A 4=A 5=A 6=A 7=A ...... END OF INITIAL ORBITAL SELECTION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% There are 0 separated and 3 SCF ( 0 of them correlated) dimers. Estimate of max dimer size: 14 AOs, 10 occ. MOs Fragment statistics I NAME Q NAT0 NATB NA NAO LAY MUL SCFTYP NOP MOL CONV ============================================================================== 1 FRAG01 0 3 0 5 7 1 1 G RHF 0 -1 -1 2 FRAG02 0 3 0 5 7 1 1 G RHF 0 -1 -1 3 FRAG03 0 3 0 5 7 1 1 G RHF 0 -1 -1 locfmo: nactfmo: 0 nmdfrg1: 2 2 2 nmdfrg2: 0 0 0 Close fragment pairs, distance relative to vdW radii RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 50.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 40.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -74.8556689106 -74.8556689106 0.597925429 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0072571520 -0.1515882415 0.180081058 0.056406449 3 2 0 -75.0188357105 -0.0115785585 0.083805236 0.017104115 4 3 0 -75.0200743659 -0.0012386553 0.005095665 0.002972022 5 4 0 -75.0201036537 -0.0000292879 0.002841845 0.001030477 6 5 0 -75.0201081684 -0.0000045146 0.000011456 0.000008949 7 6 0 -75.0201081686 -0.0000000002 0.000006765 0.000002409 8 7 0 -75.0201081686 0.0000000000 0.000001604 0.000000762 9 8 0 -75.0201081686 0.0000000000 0.000000252 0.000000138 10 9 0 -75.0201081686 0.0000000000 0.000000063 0.000000029 11 10 0 -75.0201081686 0.0000000000 0.000000000 0.000000007 ----------------- 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 -75.0201081686 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2332 -1.2663 -0.6139 -0.4553 -0.3924 A A A A A 1 O 1 S 0.994117 -0.233605 0.003074 -0.100394 -0.006226 2 O 1 S 0.026614 0.837675 -0.016346 0.523510 0.030000 3 O 1 X -0.000505 -0.019346 0.393818 0.061214 0.763726 4 O 1 Y 0.001511 0.040554 -0.417539 -0.318459 0.617979 5 O 1 Z -0.004010 -0.116273 -0.214828 0.713464 0.183993 6 H 2 S -0.005968 0.153195 -0.430246 -0.275159 -0.009235 7 H 3 S -0.005982 0.159516 0.448668 -0.270417 -0.013835 6 7 0.6144 0.7495 A A 1 O 1 S -0.132863 0.006016 2 O 1 S 0.887192 -0.041138 3 O 1 X -0.051885 0.631946 4 O 1 Y 0.228778 -0.689719 5 O 1 Z -0.699333 -0.310993 6 H 2 S -0.763125 0.878950 7 H 3 S -0.833521 -0.802788 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5078215791 TWO ELECTRON ENERGY = 38.2927454623 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0201081686 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2927454623 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1348097493 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6470963387 TOTAL KINETIC ENERGY = 74.6269881701 VIRIAL RATIO (V/T) = 2.0052677993 --------------------------------------- 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 2.001431 1.617953 1.086602 1.687158 1.999539 2 -0.000715 0.186458 0.442523 0.161032 0.000138 3 -0.000716 0.195588 0.470874 0.151810 0.000323 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82645 1.67181 3 O 1 X 1.62392 1.63488 4 O 1 Y 1.50588 1.51963 5 O 1 Z 1.43884 1.45312 6 H 2 S 0.78944 0.85061 7 H 3 S 0.81788 0.87397 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8597194 2 0.2679473 0.5688277 3 0.2650163 -0.0473375 0.6002007 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392683 -0.392683 8.275412 -0.275412 2 H 0.789438 0.210562 0.850614 0.149386 3 H 0.817880 0.182120 0.873974 0.126026 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.944 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.898 1.898 0.000 2 H 0.956 0.956 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.266662 0.709343 -1.639925 1.806552 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 33.33% Iter= 1 iFrag= 2 EFMO= -74.962554231, DD= 0.862976034, DE=************ RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 40.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 35.29% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -74.8497352818 -74.8497352818 0.597952527 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0013268330 -0.1515915512 0.180265421 0.056482389 3 2 0 -75.0129186632 -0.0115918303 0.083914616 0.017119222 4 3 0 -75.0141595490 -0.0012408858 0.005109779 0.002980134 5 4 0 -75.0141889607 -0.0000294117 0.002850629 0.001033591 6 5 0 -75.0141934969 -0.0000045361 0.000011315 0.000008962 7 6 0 -75.0141934970 -0.0000000002 0.000005753 0.000002313 8 7 0 -75.0141934971 0.0000000000 0.000001567 0.000000744 9 8 0 -75.0141934971 0.0000000000 0.000000260 0.000000137 10 9 0 -75.0141934971 0.0000000000 0.000000070 0.000000027 11 10 0 -75.0141934971 0.0000000000 0.000000000 0.000000007 ----------------- 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 -75.0141934971 AFTER 11 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2332 -1.2658 -0.6141 -0.4543 -0.3922 A A A A A 1 O 1 S 0.994117 -0.233615 -0.002867 -0.100402 -0.006095 2 O 1 S 0.026612 0.837724 0.015198 0.523652 0.029450 3 O 1 X -0.003260 -0.090475 0.080783 0.622599 -0.610202 4 O 1 Y -0.002664 -0.080468 -0.279449 0.455754 0.663806 5 O 1 Z -0.000948 -0.028947 0.539167 0.136259 0.431365 6 H 2 S -0.005969 0.153362 0.431162 -0.275100 -0.009871 7 H 3 S -0.005981 0.159325 -0.448143 -0.270943 -0.013067 6 7 0.6146 0.7494 A A 1 O 1 S -0.132868 0.005532 2 O 1 S 0.887247 -0.037828 3 O 1 X -0.564958 -0.100020 4 O 1 Y -0.431255 0.468175 5 O 1 Z -0.197457 -0.862035 6 H 2 S -0.766086 0.875903 7 H 3 S -0.830704 -0.805868 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 27.27% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.4991133477 TWO ELECTRON ENERGY = 38.2899526437 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0141934971 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2899526437 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1246770338 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6397571832 TOTAL KINETIC ENERGY = 74.6255636861 VIRIAL RATIO (V/T) = 2.0052077303 --------------------------------------- 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 2.001430 1.618003 1.086079 1.686695 1.999546 2 -0.000715 0.186690 0.443908 0.160846 0.000166 3 -0.000716 0.195307 0.470012 0.152459 0.000288 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82651 1.67190 3 O 1 X 1.68451 1.69201 4 O 1 Y 1.61999 1.62922 5 O 1 Z 1.26315 1.28553 6 H 2 S 0.79090 0.85182 7 H 3 S 0.81735 0.87354 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8589084 2 0.2677951 0.5704668 3 0.2650501 -0.0473664 0.5996671 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.391754 -0.391754 8.274638 -0.274638 2 H 0.790896 0.209104 0.851823 0.148177 3 H 0.817351 0.182649 0.873539 0.126461 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.944 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.956 0.956 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.356774 -1.147838 -0.307477 1.803582 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 31.82% Iter= 1 iFrag= 3 EFMO= -74.962589000, DD= 0.863302298, DE=************ RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 34.78% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 32.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 32.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 32.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 32.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -74.8432206777 -74.8432206777 0.597252076 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -74.9945423545 -0.1513216768 0.179334490 0.056411040 3 2 0 -75.0060544646 -0.0115121101 0.083426092 0.017045875 4 3 0 -75.0072849695 -0.0012305049 0.005068620 0.002960226 5 4 0 -75.0073139909 -0.0000290213 0.002826194 0.001027361 6 5 0 -75.0073184632 -0.0000044723 0.000010335 0.000008992 7 6 0 -75.0073184634 -0.0000000002 0.000006275 0.000002268 8 7 0 -75.0073184634 0.0000000000 0.000001886 0.000000767 9 8 0 -75.0073184634 0.0000000000 0.000000200 0.000000140 10 9 0 -75.0073184634 0.0000000000 0.000000056 0.000000027 ----------------- 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 -75.0073184634 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2308 -1.2640 -0.6125 -0.4534 -0.3908 A A A A A 1 O 1 S 0.994116 -0.233748 0.002586 0.099968 0.005836 2 O 1 S 0.026617 0.838376 -0.014008 -0.521679 -0.028442 3 O 1 X 0.003402 0.098052 -0.370110 0.626737 0.028732 4 O 1 Y 0.000023 0.005249 -0.003025 -0.047103 0.998871 5 O 1 Z 0.002644 0.074549 0.489236 0.469266 0.022985 6 H 2 S -0.005979 0.158534 0.447236 0.269235 0.013257 7 H 3 S -0.005970 0.153550 -0.430658 0.275708 0.009758 6 7 0.6171 0.7513 A A 1 O 1 S -0.133011 0.004990 2 O 1 S 0.887988 -0.034328 3 O 1 X 0.556348 -0.622951 4 O 1 Y -0.000655 0.000719 5 O 1 Z 0.483012 0.763850 6 H 2 S -0.828566 -0.809292 7 H 3 S -0.768970 0.873397 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 27.59% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5014806704 TWO ELECTRON ENERGY = 38.2991954545 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0073184634 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2991954545 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1308578777 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6366956706 TOTAL KINETIC ENERGY = 74.6293772072 VIRIAL RATIO (V/T) = 2.0050642424 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9030897787 BARE H ENERGY= -122.5014806704 ELECTRONIC ENERGY = -84.2022852246 KINETIC ENERGY= 74.6293772072 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0073184719 SIGMA PART(1+2)= -76.3448621593 (K,V1,2)= 69.5719195386 -177.1405139871 31.2237322892 PI PART(1+2)= -7.8574199392 (K,V1,2)= 5.0574576687 -19.9903417299 7.0754641221 SIGMA SKELETON, ERROR= -67.1498954067 0.0000000000 MIXED PART=-3.12610E-06 0.00000E+00-2.16074E-06-9.65369E-07 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618972 1.088006 1.686811 1.999526 2 -0.000716 0.194035 0.469430 0.151293 0.000307 3 -0.000715 0.186993 0.442564 0.161897 0.000167 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99596 2 O 1 S 1.82580 1.67118 3 O 1 X 1.34518 1.36129 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22618 1.24875 6 H 2 S 0.81435 0.87099 7 H 3 S 0.79091 0.85183 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8610620 2 0.2658999 0.5957044 3 0.2677833 -0.0472562 0.5703795 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.394745 -0.394745 8.277178 -0.277178 2 H 0.814348 0.185652 0.870993 0.129007 3 H 0.790907 0.209093 0.851829 0.148171 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.944 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.898 1.898 0.000 2 H 0.966 0.966 0.000 3 H 0.956 0.956 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.479244 -0.000516 1.048005 1.812864 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 26.67% Iter= 1 iFrag= 1 EFMO= -74.962560851, DD= 0.861174890, DE=************ STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.81% Monomer SCF synchronisation on iteration 1.1 took 0.0 s. ------------------------------------------------------------------------------ FMO iter 1.1, 0 fragment(s) converged, maxD 0.863302298, maxE74.962589000 ------------------------------------------------------------------------------ RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.81% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 25.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 28.13% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 27.27% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.3 SECONDS, CPU UTILIZATION IS 30.30% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0285294364 -75.0285294364 0.002570780 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0285325952 -0.0000031588 0.000432957 0.000213454 3 2 0 -75.0285327682 -0.0000001729 0.000167607 0.000057462 4 3 0 -75.0285327833 -0.0000000152 0.000007373 0.000004178 5 4 0 -75.0285327834 -0.0000000001 0.000005578 0.000001676 6 5 0 -75.0285327834 0.0000000000 0.000000222 0.000000139 7 6 0 -75.0285327834 0.0000000000 0.000000068 0.000000031 8 7 0 -75.0285327834 0.0000000000 0.000000000 0.000000003 ----------------- 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 -75.0285327834 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2351 -1.2677 -0.6155 -0.4563 -0.3937 A A A A A 1 O 1 S 0.994118 -0.233555 0.002735 -0.100582 -0.006041 2 O 1 S 0.026610 0.837420 -0.014592 0.524437 0.029145 3 O 1 X -0.000506 -0.019214 0.393264 0.061260 0.763762 4 O 1 Y 0.001514 0.040944 -0.417516 -0.316681 0.618244 5 O 1 Z -0.004011 -0.116489 -0.214580 0.713701 0.183093 6 H 2 S -0.005969 0.153725 -0.431574 -0.275569 -0.009134 7 H 3 S -0.005980 0.159277 0.448160 -0.270788 -0.013415 6 7 0.6126 0.7476 A A 1 O 1 S -0.132849 0.005283 2 O 1 S 0.887161 -0.036174 3 O 1 X -0.055699 0.631922 4 O 1 Y 0.233018 -0.688871 5 O 1 Z -0.697837 -0.314416 6 H 2 S -0.767366 0.874375 7 H 3 S -0.829391 -0.807267 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 27.78% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5103931595 TWO ELECTRON ENERGY = 38.2868924278 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0285327834 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2868924278 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1345452976 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6526849216 TOTAL KINETIC ENERGY = 74.6241521382 VIRIAL RATIO (V/T) = 2.0054188977 --------------------------------------- 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 2.001430 1.617517 1.085490 1.686757 1.999558 2 -0.000715 0.187245 0.444354 0.161039 0.000137 3 -0.000716 0.195238 0.470156 0.152204 0.000305 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82667 1.67208 3 O 1 X 1.62322 1.63427 4 O 1 Y 1.50446 1.51839 5 O 1 Z 1.43881 1.45307 6 H 2 S 0.79206 0.85279 7 H 3 S 0.81719 0.87341 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8581146 2 0.2675694 0.5718898 3 0.2650684 -0.0473986 0.5995171 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390753 -0.390753 8.273797 -0.273797 2 H 0.792061 0.207939 0.852791 0.147209 3 H 0.817187 0.182813 0.873412 0.126588 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.258597 0.699298 -1.638599 1.800249 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 27.03% Iter= 2 iFrag= 2 EFMO= -74.962619134, DD= 0.003062080, DE=-0.000064903 RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 26.32% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.64% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.64% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.64% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 25.64% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0216201940 -75.0216201940 0.001642860 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0216214759 -0.0000012819 0.000248873 0.000107624 3 2 0 -75.0216215406 -0.0000000646 0.000100324 0.000033100 4 3 0 -75.0216215468 -0.0000000062 0.000006046 0.000003168 5 4 0 -75.0216215469 -0.0000000001 0.000003536 0.000001156 6 5 0 -75.0216215469 0.0000000000 0.000000250 0.000000097 7 6 0 -75.0216215469 0.0000000000 0.000000145 0.000000031 8 7 0 -75.0216215469 0.0000000000 0.000000000 0.000000006 ----------------- 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 -75.0216215469 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2346 -1.2671 -0.6152 -0.4553 -0.3932 A A A A A 1 O 1 S 0.994118 -0.233559 -0.002689 -0.100591 -0.005904 2 O 1 S 0.026609 0.837443 0.014313 0.524526 0.028531 3 O 1 X -0.003262 -0.090894 0.080940 0.621413 -0.611215 4 O 1 Y -0.002665 -0.080644 -0.279471 0.456289 0.662957 5 O 1 Z -0.000947 -0.028858 0.538760 0.137478 0.431303 6 H 2 S -0.005969 0.153741 0.431863 -0.275548 -0.009379 7 H 3 S -0.005980 0.159246 -0.448020 -0.271034 -0.012853 6 7 0.6131 0.7480 A A 1 O 1 S -0.132846 0.005139 2 O 1 S 0.887150 -0.035187 3 O 1 X -0.564841 -0.101354 4 O 1 Y -0.432921 0.467274 5 O 1 Z -0.194892 -0.862714 6 H 2 S -0.768256 0.873451 7 H 3 S -0.828511 -0.808180 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 23.26% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5023339554 TWO ELECTRON ENERGY = 38.2857452016 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0216215469 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2857452016 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1259318204 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6452194119 TOTAL KINETIC ENERGY = 74.6235978650 VIRIAL RATIO (V/T) = 2.0053337509 --------------------------------------- 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 2.001430 1.617543 1.085289 1.686538 1.999573 2 -0.000715 0.187263 0.444816 0.160986 0.000148 3 -0.000716 0.195194 0.469894 0.152476 0.000279 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82671 1.67214 3 O 1 X 1.68429 1.69181 4 O 1 Y 1.61896 1.62831 5 O 1 Z 1.26282 1.28525 6 H 2 S 0.79250 0.85316 7 H 3 S 0.81713 0.87336 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8578060 2 0.2675180 0.5723852 3 0.2650492 -0.0474040 0.5994826 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390373 -0.390373 8.273481 -0.273481 2 H 0.792499 0.207501 0.853156 0.146844 3 H 0.817128 0.182872 0.873364 0.126636 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.954 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.354368 -1.142232 -0.312447 1.799063 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.4 SECONDS, CPU UTILIZATION IS 22.73% Iter= 2 iFrag= 3 EFMO= -74.962629497, DD= 0.001918385, DE=-0.000040496 RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.44% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 23.91% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 23.91% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 26.09% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 25.53% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0189652552 -75.0189652552 0.002032194 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0189679690 -0.0000027138 0.000439191 0.000202217 3 2 0 -75.0189680540 -0.0000000849 0.000196950 0.000044196 4 3 0 -75.0189680635 -0.0000000095 0.000013996 0.000006213 5 4 0 -75.0189680637 -0.0000000003 0.000006308 0.000002589 6 5 0 -75.0189680637 0.0000000000 0.000000340 0.000000123 7 6 0 -75.0189680637 0.0000000000 0.000000236 0.000000055 8 7 0 -75.0189680637 0.0000000000 0.000000000 0.000000008 ----------------- 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 -75.0189680637 AFTER 8 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2334 -1.2661 -0.6143 -0.4548 -0.3927 A A A A A 1 O 1 S 0.994117 -0.233637 0.002443 0.100357 0.005790 2 O 1 S 0.026612 0.837834 -0.013173 -0.523459 -0.028034 3 O 1 X 0.003406 0.098684 -0.370564 0.625536 0.027845 4 O 1 Y 0.000024 0.005601 -0.003134 -0.045825 0.998928 5 O 1 Z 0.002647 0.075364 0.488049 0.469668 0.022509 6 H 2 S -0.005979 0.158700 0.447232 0.270313 0.012820 7 H 3 S -0.005970 0.153886 -0.431832 0.275656 0.009226 6 7 0.6145 0.7491 A A 1 O 1 S -0.132918 0.004699 2 O 1 S 0.887555 -0.032280 3 O 1 X 0.558403 -0.621989 4 O 1 Y -0.000785 0.000684 5 O 1 Z 0.481487 0.765258 6 H 2 S -0.826491 -0.811029 7 H 3 S -0.770776 0.871186 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.00% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5053014552 TWO ELECTRON ENERGY = 38.2913666389 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0189680637 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2913666389 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1314133131 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6450799216 TOTAL KINETIC ENERGY = 74.6261118578 VIRIAL RATIO (V/T) = 2.0052643263 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9225681740 BARE H ENERGY= -122.5053014552 ELECTRONIC ENERGY = -84.2139348146 KINETIC ENERGY= 74.6261118578 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0189680620 SIGMA PART(1+2)= -76.3536389060 (K,V1,2)= 69.5686548863 -177.1390307736 31.2167369812 PI PART(1+2)= -7.8602923779 (K,V1,2)= 5.0574569715 -19.9923800961 7.0746307467 SIGMA SKELETON, ERROR= -67.1586721534 0.0000000000 MIXED PART=-3.53068E-06 0.00000E+00-2.44339E-06-1.08730E-06 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618171 1.086416 1.686627 1.999573 2 -0.000716 0.194339 0.469086 0.152114 0.000282 3 -0.000715 0.187490 0.444498 0.161259 0.000145 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82640 1.67180 3 O 1 X 1.34328 1.35961 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22495 1.24766 6 H 2 S 0.81511 0.87167 7 H 3 S 0.79268 0.85330 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8592245 2 0.2655071 0.5969421 3 0.2674859 -0.0473430 0.5725331 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392218 -0.392218 8.275034 -0.275034 2 H 0.815106 0.184894 0.871666 0.128334 3 H 0.792676 0.207324 0.853300 0.146700 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.966 0.966 0.000 3 H 0.957 0.957 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.471057 -0.000613 1.044970 1.804431 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.00% Iter= 2 iFrag= 1 EFMO= -74.962617865, DD= 0.002187151, DE=-0.000057014 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 23.53% Monomer SCF synchronisation on iteration 2.1 took 0.0 s. ------------------------------------------------------------------------------ FMO iter 2.1, 0 fragment(s) converged, maxD 0.003062080, maxE 0.000064903 ------------------------------------------------------------------------------ RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 23.53% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 23.08% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.53% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.53% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.5 SECONDS, CPU UTILIZATION IS 24.53% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0273244318 -75.0273244318 0.000082711 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0273244362 -0.0000000045 0.000013525 0.000006699 3 2 0 -75.0273244363 -0.0000000001 0.000006119 0.000001369 4 3 0 -75.0273244363 0.0000000000 0.000000702 0.000000252 5 4 0 -75.0273244363 0.0000000000 0.000000239 0.000000108 6 5 0 -75.0273244363 0.0000000000 0.000000000 0.000000009 ----------------- 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 -75.0273244363 AFTER 6 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2350 -1.2676 -0.6154 -0.4562 -0.3936 A A A A A 1 O 1 S 0.994118 -0.233551 0.002732 -0.100596 -0.006007 2 O 1 S 0.026610 0.837400 -0.014569 0.524502 0.028984 3 O 1 X -0.000506 -0.019180 0.393231 0.061437 0.763752 4 O 1 Y 0.001514 0.040969 -0.417523 -0.316490 0.618321 5 O 1 Z -0.004012 -0.116509 -0.214545 0.713734 0.182902 6 H 2 S -0.005969 0.153737 -0.431618 -0.275572 -0.009087 7 H 3 S -0.005980 0.159287 0.448165 -0.270830 -0.013344 6 7 0.6126 0.7477 A A 1 O 1 S -0.132847 0.005273 2 O 1 S 0.887149 -0.036109 3 O 1 X -0.055758 0.631933 4 O 1 Y 0.233079 -0.688864 5 O 1 Z -0.697835 -0.314472 6 H 2 S -0.767421 0.874302 7 H 3 S -0.829323 -0.807319 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.21% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5088400979 TWO ELECTRON ENERGY = 38.2865477134 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0273244363 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2865477134 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1328261892 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6513105276 TOTAL KINETIC ENERGY = 74.6239860912 VIRIAL RATIO (V/T) = 2.0054049424 --------------------------------------- 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 2.001430 1.617484 1.085423 1.686738 1.999563 2 -0.000715 0.187262 0.444426 0.161025 0.000136 3 -0.000716 0.195254 0.470150 0.152238 0.000301 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82668 1.67210 3 O 1 X 1.62318 1.63424 4 O 1 Y 1.50442 1.51836 5 O 1 Z 1.43876 1.45302 6 H 2 S 0.79213 0.85285 7 H 3 S 0.81723 0.87345 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8580208 2 0.2675613 0.5719749 3 0.2650563 -0.0474022 0.5995735 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390638 -0.390638 8.273701 -0.273701 2 H 0.792134 0.207866 0.852852 0.147148 3 H 0.817228 0.182772 0.873447 0.126553 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.258512 0.699119 -1.638314 1.799908 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 22.81% Iter= 3 iFrag= 2 EFMO= -74.962621230, DD= 0.000085134, DE=-0.000002097 RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 24.14% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.73% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.73% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.33% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0198722931 -75.0198722931 0.000131667 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0198723042 -0.0000000111 0.000021310 0.000010598 3 2 0 -75.0198723044 -0.0000000003 0.000009542 0.000002152 4 3 0 -75.0198723045 0.0000000000 0.000001030 0.000000368 5 4 0 -75.0198723045 0.0000000000 0.000000288 0.000000160 6 5 0 -75.0198723045 0.0000000000 0.000000042 0.000000014 7 6 0 -75.0198723045 0.0000000000 0.000000000 0.000000004 ----------------- 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 -75.0198723045 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2346 -1.2669 -0.6151 -0.4552 -0.3931 A A A A A 1 O 1 S 0.994118 -0.233554 -0.002683 -0.100612 -0.005854 2 O 1 S 0.026609 0.837414 0.014271 0.524626 0.028294 3 O 1 X -0.003262 -0.090959 0.080867 0.621150 -0.611460 4 O 1 Y -0.002665 -0.080623 -0.279461 0.456497 0.662785 5 O 1 Z -0.000947 -0.028859 0.538725 0.137683 0.431236 6 H 2 S -0.005969 0.153760 0.431937 -0.275548 -0.009309 7 H 3 S -0.005980 0.159260 -0.448023 -0.271105 -0.012744 6 7 0.6131 0.7481 A A 1 O 1 S -0.132842 0.005123 2 O 1 S 0.887132 -0.035073 3 O 1 X -0.564849 -0.101435 4 O 1 Y -0.433017 0.467235 5 O 1 Z -0.194781 -0.862761 6 H 2 S -0.768356 0.873324 7 H 3 S -0.828393 -0.808275 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 22.58% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5000448781 TWO ELECTRON ENERGY = 38.2852053667 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0198723045 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2852053667 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1233834538 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6432108801 TOTAL KINETIC ENERGY = 74.6233385757 VIRIAL RATIO (V/T) = 2.0053138031 --------------------------------------- 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 2.001430 1.617492 1.085185 1.686507 1.999580 2 -0.000715 0.187290 0.444938 0.160958 0.000146 3 -0.000716 0.195219 0.469877 0.152534 0.000274 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82673 1.67216 3 O 1 X 1.68425 1.69177 4 O 1 Y 1.61888 1.62824 5 O 1 Z 1.26274 1.28519 6 H 2 S 0.79262 0.85325 7 H 3 S 0.81719 0.87342 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8576593 2 0.2675056 0.5725215 3 0.2650296 -0.0474097 0.5995683 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390195 -0.390195 8.273331 -0.273331 2 H 0.792617 0.207383 0.853253 0.146747 3 H 0.817188 0.182812 0.873415 0.126585 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.353978 -1.141847 -0.312459 1.798528 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.81% Iter= 3 iFrag= 3 EFMO= -74.962632772, DD= 0.000136293, DE=-0.000003275 RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.6 SECONDS, CPU UTILIZATION IS 23.44% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.08% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 22.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 22.73% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 22.73% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0174902847 -75.0174902847 0.000086697 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0174902892 -0.0000000046 0.000011834 0.000006117 3 2 0 -75.0174902893 -0.0000000001 0.000005474 0.000001365 4 3 0 -75.0174902894 0.0000000000 0.000000845 0.000000283 5 4 0 -75.0174902894 0.0000000000 0.000000280 0.000000109 6 5 0 -75.0174902894 0.0000000000 0.000000031 0.000000011 7 6 0 -75.0174902894 0.0000000000 0.000000000 0.000000003 ----------------- 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 -75.0174902894 AFTER 7 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2333 -1.2660 -0.6142 -0.4546 -0.3925 A A A A A 1 O 1 S 0.994117 -0.233634 0.002440 0.100370 0.005750 2 O 1 S 0.026612 0.837816 -0.013150 -0.523518 -0.027847 3 O 1 X 0.003406 0.098691 -0.370568 0.625506 0.027670 4 O 1 Y 0.000024 0.005546 -0.003101 -0.045535 0.998942 5 O 1 Z 0.002648 0.075383 0.488011 0.469683 0.022358 6 H 2 S -0.005979 0.158709 0.447235 0.270352 0.012742 7 H 3 S -0.005970 0.153898 -0.431877 0.275662 0.009181 6 7 0.6146 0.7492 A A 1 O 1 S -0.132917 0.004688 2 O 1 S 0.887546 -0.032203 3 O 1 X 0.558481 -0.621954 4 O 1 Y -0.000774 0.000680 5 O 1 Z 0.481429 0.765313 6 H 2 S -0.826413 -0.811093 7 H 3 S -0.770841 0.871102 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 21.74% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5034752824 TWO ELECTRON ENERGY = 38.2910182404 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0174902894 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2910182404 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1294122376 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6434272445 TOTAL KINETIC ENERGY = 74.6259369552 VIRIAL RATIO (V/T) = 2.0052468800 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9214388094 BARE H ENERGY= -122.5034752824 ELECTRONIC ENERGY = -84.2124570459 KINETIC ENERGY= 74.6259369552 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0174902933 SIGMA PART(1+2)= -76.3524614993 (K,V1,2)= 69.5684798678 -177.1373662139 31.2164248467 PI PART(1+2)= -7.8599920891 (K,V1,2)= 5.0574570874 -19.9920436313 7.0745944548 SIGMA SKELETON, ERROR= -67.1574947467 0.0000000000 MIXED PART=-3.45741E-06 0.00000E+00-2.39241E-06-1.06499E-06 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618138 1.086350 1.686605 1.999578 2 -0.000716 0.194355 0.469079 0.152146 0.000279 3 -0.000715 0.187507 0.444571 0.161249 0.000143 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82641 1.67181 3 O 1 X 1.34320 1.35955 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22490 1.24761 6 H 2 S 0.81514 0.87170 7 H 3 S 0.79276 0.85337 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8591254 2 0.2654976 0.5969923 3 0.2674785 -0.0473466 0.5726234 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392101 -0.392101 8.274937 -0.274937 2 H 0.815143 0.184857 0.871697 0.128303 3 H 0.792755 0.207245 0.853366 0.146634 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.966 0.966 0.000 3 H 0.957 0.957 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.470724 -0.000604 1.044858 1.804094 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 22.86% Iter= 3 iFrag= 1 EFMO= -74.962620115, DD= 0.000090247, DE=-0.000002250 STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 24.29% Monomer SCF synchronisation on iteration 3.1 took 0.0 s. ------------------------------------------------------------------------------ FMO iter 3.1, 0 fragment(s) converged, maxD 0.000136293, maxE 0.000003275 ------------------------------------------------------------------------------ RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.94% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.61% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.61% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.61% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.7 SECONDS, CPU UTILIZATION IS 23.29% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0273040663 -75.0273040663 0.000007335 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0273040663 0.0000000000 0.000001040 0.000000476 3 2 0 -75.0273040663 0.0000000000 0.000000396 0.000000129 4 3 0 -75.0273040663 0.0000000000 0.000000027 0.000000011 5 4 0 -75.0273040663 0.0000000000 0.000000000 0.000000005 ----------------- 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 -75.0273040663 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2351 -1.2676 -0.6154 -0.4562 -0.3936 A A A A A 1 O 1 S 0.994118 -0.233551 0.002731 -0.100597 -0.006005 2 O 1 S 0.026610 0.837399 -0.014565 0.524505 0.028977 3 O 1 X -0.000506 -0.019179 0.393229 0.061444 0.763752 4 O 1 Y 0.001514 0.040971 -0.417523 -0.316480 0.618324 5 O 1 Z -0.004012 -0.116510 -0.214544 0.713736 0.182893 6 H 2 S -0.005969 0.153738 -0.431622 -0.275573 -0.009085 7 H 3 S -0.005980 0.159287 0.448164 -0.270832 -0.013341 6 7 0.6126 0.7477 A A 1 O 1 S -0.132847 0.005272 2 O 1 S 0.887149 -0.036098 3 O 1 X -0.055767 0.631933 4 O 1 Y 0.233089 -0.688862 5 O 1 Z -0.697832 -0.314481 6 H 2 S -0.767431 0.874291 7 H 3 S -0.829313 -0.807330 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 22.67% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5087986742 TWO ELECTRON ENERGY = 38.2865266597 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0273040663 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2865266597 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1327742903 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6512796824 TOTAL KINETIC ENERGY = 74.6239756161 VIRIAL RATIO (V/T) = 2.0054048105 --------------------------------------- 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 2.001430 1.617482 1.085419 1.686736 1.999563 2 -0.000715 0.187264 0.444432 0.161024 0.000136 3 -0.000716 0.195254 0.470149 0.152239 0.000301 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82668 1.67210 3 O 1 X 1.62318 1.63424 4 O 1 Y 1.50442 1.51836 5 O 1 Z 1.43876 1.45302 6 H 2 S 0.79214 0.85286 7 H 3 S 0.81723 0.87345 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8580148 2 0.2675604 0.5719833 3 0.2650562 -0.0474025 0.5995736 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390631 -0.390631 8.273695 -0.273695 2 H 0.792141 0.207859 0.852858 0.147142 3 H 0.817227 0.182773 0.873447 0.126553 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.258494 0.699094 -1.638304 1.799886 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 22.37% Iter= 4 iFrag= 2 EFMO= -74.962621408, DD= 0.000008361, DE=-0.000000178 RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.68% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.08% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.08% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.08% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.08% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0198470780 -75.0198470780 0.000005199 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0198470781 0.0000000000 0.000000661 0.000000312 3 2 0 -75.0198470781 0.0000000000 0.000000263 0.000000080 4 3 0 -75.0198470781 0.0000000000 0.000000000 0.000000009 ----------------- 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 -75.0198470781 AFTER 4 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2346 -1.2669 -0.6151 -0.4552 -0.3931 A A A A A 1 O 1 S 0.994118 -0.233553 -0.002683 -0.100613 -0.005853 2 O 1 S 0.026609 0.837413 0.014268 0.524628 0.028287 3 O 1 X -0.003262 -0.090961 0.080866 0.621143 -0.611466 4 O 1 Y -0.002665 -0.080623 -0.279460 0.456502 0.662781 5 O 1 Z -0.000947 -0.028859 0.538724 0.137689 0.431234 6 H 2 S -0.005969 0.153761 0.431940 -0.275549 -0.009308 7 H 3 S -0.005980 0.159260 -0.448022 -0.271107 -0.012741 6 7 0.6131 0.7481 A A 1 O 1 S -0.132842 0.005122 2 O 1 S 0.887132 -0.035066 3 O 1 X -0.564849 -0.101439 4 O 1 Y -0.433022 0.467232 5 O 1 Z -0.194774 -0.862763 6 H 2 S -0.768362 0.873317 7 H 3 S -0.828386 -0.808281 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 22.22% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5000033465 TWO ELECTRON ENERGY = 38.2851890616 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0198470781 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2851890616 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1233339354 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6431776669 TOTAL KINETIC ENERGY = 74.6233305889 VIRIAL RATIO (V/T) = 2.0053135727 --------------------------------------- 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 2.001430 1.617490 1.085182 1.686506 1.999580 2 -0.000715 0.187291 0.444942 0.160958 0.000146 3 -0.000716 0.195219 0.469876 0.152536 0.000274 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82673 1.67216 3 O 1 X 1.68425 1.69177 4 O 1 Y 1.61888 1.62824 5 O 1 Z 1.26274 1.28518 6 H 2 S 0.79262 0.85326 7 H 3 S 0.81719 0.87342 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8576548 2 0.2675050 0.5725273 3 0.2650294 -0.0474099 0.5995691 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390189 -0.390189 8.273327 -0.273327 2 H 0.792622 0.207378 0.853257 0.146743 3 H 0.817189 0.182811 0.873416 0.126584 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.353968 -1.141831 -0.312469 1.798511 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.46% Iter= 4 iFrag= 3 EFMO= -74.962632897, DD= 0.000005810, DE=-0.000000125 RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.17% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 22.89% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 22.62% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.81% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.8 SECONDS, CPU UTILIZATION IS 23.81% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0174403124 -75.0174403124 0.000006471 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0174403124 0.0000000000 0.000000849 0.000000428 3 2 0 -75.0174403124 0.0000000000 0.000000371 0.000000085 4 3 0 -75.0174403124 0.0000000000 0.000000038 0.000000014 5 4 0 -75.0174403124 0.0000000000 0.000000000 0.000000005 ----------------- 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 -75.0174403124 AFTER 5 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2333 -1.2660 -0.6142 -0.4546 -0.3925 A A A A A 1 O 1 S 0.994117 -0.233634 0.002440 0.100371 0.005748 2 O 1 S 0.026612 0.837815 -0.013148 -0.523522 -0.027838 3 O 1 X 0.003406 0.098692 -0.370568 0.625504 0.027661 4 O 1 Y 0.000024 0.005544 -0.003100 -0.045520 0.998943 5 O 1 Z 0.002648 0.075384 0.488008 0.469684 0.022351 6 H 2 S -0.005979 0.158710 0.447235 0.270354 0.012738 7 H 3 S -0.005970 0.153899 -0.431880 0.275662 0.009178 6 7 0.6146 0.7492 A A 1 O 1 S -0.132916 0.004687 2 O 1 S 0.887546 -0.032196 3 O 1 X 0.558488 -0.621950 4 O 1 Y -0.000773 0.000679 5 O 1 Z 0.481422 0.765318 6 H 2 S -0.826406 -0.811099 7 H 3 S -0.770848 0.871095 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.26% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5034026425 TWO ELECTRON ENERGY = 38.2909955775 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0174403124 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2909955775 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1293285005 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6433661704 TOTAL KINETIC ENERGY = 74.6259258580 VIRIAL RATIO (V/T) = 2.0052463598 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9214114797 BARE H ENERGY= -122.5034026425 ELECTRONIC ENERGY = -84.2124070611 KINETIC ENERGY= 74.6259258580 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0174403085 SIGMA PART(1+2)= -76.3524215001 (K,V1,2)= 69.5684687657 -177.1372948247 31.2164045589 PI PART(1+2)= -7.8599821068 (K,V1,2)= 5.0574570923 -19.9920312856 7.0745920866 SIGMA SKELETON, ERROR= -67.1574547475 0.0000000000 MIXED PART=-3.45426E-06 0.00000E+00-2.39022E-06-1.06404E-06 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618136 1.086345 1.686604 1.999578 2 -0.000716 0.194355 0.469079 0.152148 0.000279 3 -0.000715 0.187509 0.444576 0.161248 0.000143 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82641 1.67181 3 O 1 X 1.34320 1.35954 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22489 1.24761 6 H 2 S 0.81514 0.87170 7 H 3 S 0.79276 0.85337 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8591191 2 0.2654971 0.5969945 3 0.2674777 -0.0473469 0.5726304 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392094 -0.392094 8.274931 -0.274931 2 H 0.815145 0.184855 0.871698 0.128302 3 H 0.792761 0.207239 0.853371 0.146629 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.966 0.966 0.000 3 H 0.957 0.957 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.470697 -0.000604 1.044856 1.804072 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 22.99% Iter= 4 iFrag= 1 EFMO= -74.962620278, DD= 0.000007027, DE=-0.000000163 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 22.99% Monomer SCF synchronisation on iteration 4.1 took 0.0 s. ------------------------------------------------------------------------------ FMO iter 4.1, 0 fragment(s) converged, maxD 0.000008361, maxE 0.000000178 ------------------------------------------------------------------------------ RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 22.73% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 22.47% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.01 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.33% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.33% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.33% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0273002371 -75.0273002371 0.000000298 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0273002371 0.0000000000 0.000000044 0.000000022 3 2 0 -75.0273002371 0.0000000000 0.000000000 0.000000005 ----------------- 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 -75.0273002371 AFTER 3 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2351 -1.2676 -0.6154 -0.4562 -0.3936 A A A A A 1 O 1 S 0.994118 -0.233551 0.002731 -0.100597 -0.006005 2 O 1 S 0.026610 0.837399 -0.014565 0.524505 0.028977 3 O 1 X -0.000506 -0.019179 0.393229 0.061444 0.763752 4 O 1 Y 0.001514 0.040971 -0.417523 -0.316479 0.618324 5 O 1 Z -0.004012 -0.116510 -0.214544 0.713736 0.182892 6 H 2 S -0.005969 0.153738 -0.431622 -0.275573 -0.009085 7 H 3 S -0.005980 0.159287 0.448164 -0.270832 -0.013341 6 7 0.6126 0.7477 A A 1 O 1 S -0.132847 0.005272 2 O 1 S 0.887148 -0.036097 3 O 1 X -0.055768 0.631933 4 O 1 Y 0.233089 -0.688862 5 O 1 Z -0.697832 -0.314481 6 H 2 S -0.767432 0.874291 7 H 3 S -0.829312 -0.807330 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.91% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5087936980 TWO ELECTRON ENERGY = 38.2865255127 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0273002371 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2865255127 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1327687507 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6512752898 TOTAL KINETIC ENERGY = 74.6239750527 VIRIAL RATIO (V/T) = 2.0054047668 --------------------------------------- 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 2.001430 1.617482 1.085419 1.686736 1.999563 2 -0.000715 0.187264 0.444432 0.161024 0.000136 3 -0.000716 0.195254 0.470149 0.152240 0.000301 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82668 1.67210 3 O 1 X 1.62318 1.63424 4 O 1 Y 1.50442 1.51836 5 O 1 Z 1.43876 1.45302 6 H 2 S 0.79214 0.85286 7 H 3 S 0.81723 0.87345 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8580145 2 0.2675604 0.5719836 3 0.2650561 -0.0474025 0.5995738 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390631 -0.390631 8.273695 -0.273695 2 H 0.792142 0.207858 0.852858 0.147142 3 H 0.817227 0.182773 0.873447 0.126553 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.258493 0.699093 -1.638303 1.799885 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.66% Iter= 5 iFrag= 2 EFMO= -74.962621415, DD= 0.000000312, DE=-0.000000007 RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.9 SECONDS, CPU UTILIZATION IS 23.40% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.16% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.16% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.16% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.16% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0198425083 -75.0198425083 0.000000371 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0198425083 0.0000000000 0.000000059 0.000000028 3 2 0 -75.0198425083 0.0000000000 0.000000000 0.000000006 ----------------- 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 -75.0198425083 AFTER 3 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2346 -1.2669 -0.6151 -0.4552 -0.3931 A A A A A 1 O 1 S 0.994118 -0.233553 -0.002682 -0.100613 -0.005853 2 O 1 S 0.026609 0.837413 0.014268 0.524629 0.028287 3 O 1 X -0.003262 -0.090961 0.080866 0.621142 -0.611467 4 O 1 Y -0.002665 -0.080623 -0.279460 0.456502 0.662780 5 O 1 Z -0.000947 -0.028859 0.538724 0.137689 0.431234 6 H 2 S -0.005969 0.153761 0.431940 -0.275549 -0.009307 7 H 3 S -0.005980 0.159260 -0.448022 -0.271107 -0.012741 6 7 0.6131 0.7481 A A 1 O 1 S -0.132842 0.005121 2 O 1 S 0.887132 -0.035066 3 O 1 X -0.564849 -0.101440 4 O 1 Y -0.433023 0.467232 5 O 1 Z -0.194773 -0.862763 6 H 2 S -0.768363 0.873317 7 H 3 S -0.828386 -0.808282 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 22.68% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.4999973226 TWO ELECTRON ENERGY = 38.2851876074 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0198425083 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2851876074 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1233272067 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6431723923 TOTAL KINETIC ENERGY = 74.6233298841 VIRIAL RATIO (V/T) = 2.0053135209 --------------------------------------- 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 2.001430 1.617490 1.085182 1.686506 1.999580 2 -0.000715 0.187291 0.444943 0.160958 0.000146 3 -0.000716 0.195219 0.469876 0.152536 0.000274 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82673 1.67216 3 O 1 X 1.68425 1.69177 4 O 1 Y 1.61888 1.62824 5 O 1 Z 1.26274 1.28518 6 H 2 S 0.79262 0.85326 7 H 3 S 0.81719 0.87342 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8576544 2 0.2675049 0.5725277 3 0.2650293 -0.0474099 0.5995693 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390189 -0.390189 8.273326 -0.273326 2 H 0.792623 0.207377 0.853258 0.146742 3 H 0.817189 0.182811 0.873416 0.126584 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.353967 -1.141830 -0.312469 1.798510 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 22.45% Iter= 5 iFrag= 3 EFMO= -74.962632906, DD= 0.000000387, DE=-0.000000009 RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.23% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.00% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.00% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.00% -------------------- 2 ELECTRON INTEGRALS -------------------- THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 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= 1.0 SECONDS, CPU UTILIZATION IS 23.76% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0174368988 -75.0174368988 0.000000306 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -75.0174368988 0.0000000000 0.000000040 0.000000020 3 2 0 -75.0174368988 0.0000000000 0.000000000 0.000000004 ----------------- 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 -75.0174368988 AFTER 3 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2333 -1.2660 -0.6142 -0.4546 -0.3925 A A A A A 1 O 1 S 0.994117 -0.233634 0.002440 0.100371 0.005747 2 O 1 S 0.026612 0.837815 -0.013147 -0.523522 -0.027837 3 O 1 X 0.003406 0.098692 -0.370568 0.625504 0.027660 4 O 1 Y 0.000024 0.005543 -0.003100 -0.045519 0.998943 5 O 1 Z 0.002648 0.075384 0.488008 0.469684 0.022350 6 H 2 S -0.005979 0.158710 0.447235 0.270354 0.012738 7 H 3 S -0.005970 0.153899 -0.431881 0.275662 0.009178 6 7 0.6146 0.7492 A A 1 O 1 S -0.132916 0.004687 2 O 1 S 0.887546 -0.032196 3 O 1 X 0.558488 -0.621950 4 O 1 Y -0.000773 0.000679 5 O 1 Z 0.481422 0.765318 6 H 2 S -0.826406 -0.811099 7 H 3 S -0.770848 0.871094 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.30% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5033981088 TWO ELECTRON ENERGY = 38.2909944574 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0174368988 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2909944574 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1293234055 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6433621955 TOTAL KINETIC ENERGY = 74.6259252967 VIRIAL RATIO (V/T) = 2.0052463216 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9214091856 BARE H ENERGY= -122.5033981088 ELECTRONIC ENERGY = -84.2124036472 KINETIC ENERGY= 74.6259252967 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0174368946 SIGMA PART(1+2)= -76.3524187765 (K,V1,2)= 69.5684682041 -177.1372905361 31.2164035555 PI PART(1+2)= -7.8599814166 (K,V1,2)= 5.0574570926 -19.9920304794 7.0745919701 SIGMA SKELETON, ERROR= -67.1574520239 0.0000000000 MIXED PART=-3.45406E-06 0.00000E+00-2.39008E-06-1.06398E-06 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618136 1.086345 1.686604 1.999578 2 -0.000716 0.194355 0.469079 0.152148 0.000279 3 -0.000715 0.187509 0.444576 0.161248 0.000143 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82641 1.67181 3 O 1 X 1.34320 1.35954 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22489 1.24761 6 H 2 S 0.81514 0.87170 7 H 3 S 0.79276 0.85337 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8591188 2 0.2654971 0.5969946 3 0.2674777 -0.0473469 0.5726307 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392094 -0.392094 8.274931 -0.274931 2 H 0.815145 0.184855 0.871698 0.128302 3 H 0.792762 0.207238 0.853371 0.146629 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.966 0.966 0.000 3 H 0.957 0.957 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.470696 -0.000604 1.044856 1.804070 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.30% Iter= 5 iFrag= 1 EFMO= -74.962620286, DD= 0.000000325, DE=-0.000000008 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 23.08% Monomer SCF synchronisation on iteration 5.1 took 0.0 s. ------------------------------------------------------------------------------ FMO iter 5.1, 3 fragment(s) converged, maxD 0.000000387, maxE 0.000000009 ------------------------------------------------------------------------------ -Monomer SCF converging: one extra iteration to do correlation or properties.- RHF monomer 2 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 24.04% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.58% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.58% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.58% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.58% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949679482 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0273001195 -75.0273001195 0.000000023 0.000000000 2 1 0 -75.0273001195 0.0000000000 0.000000000 0.000000002 ----------------- 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 -75.0273001195 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2351 -1.2676 -0.6154 -0.4562 -0.3936 A A A A A 1 O 1 S 0.994118 -0.233551 0.002731 -0.100597 -0.006005 2 O 1 S 0.026610 0.837399 -0.014565 0.524505 0.028977 3 O 1 X -0.000506 -0.019179 0.393229 0.061444 0.763752 4 O 1 Y 0.001514 0.040971 -0.417523 -0.316479 0.618324 5 O 1 Z -0.004012 -0.116510 -0.214544 0.713736 0.182892 6 H 2 S -0.005969 0.153738 -0.431622 -0.275573 -0.009085 7 H 3 S -0.005980 0.159287 0.448164 -0.270832 -0.013341 6 7 0.6126 0.7477 A A 1 O 1 S -0.132847 0.005272 2 O 1 S 0.887148 -0.036097 3 O 1 X -0.055768 0.631933 4 O 1 Y 0.233089 -0.688862 5 O 1 Z -0.697832 -0.314481 6 H 2 S -0.767432 0.874291 7 H 3 S -0.829312 -0.807330 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.15% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5087935138 TWO ELECTRON ENERGY = 38.2865254461 NUCLEAR REPULSION ENERGY = 9.1949679482 ------------------ TOTAL ENERGY = -75.0273001195 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2865254461 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1327685372 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949679482 ------------------ TOTAL POTENTIAL ENERGY = -149.6512751428 TOTAL KINETIC ENERGY = 74.6239750234 VIRIAL RATIO (V/T) = 2.0054047656 --------------------------------------- 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 2.001430 1.617482 1.085419 1.686736 1.999563 2 -0.000715 0.187264 0.444432 0.161024 0.000136 3 -0.000716 0.195254 0.470149 0.152240 0.000301 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82668 1.67210 3 O 1 X 1.62318 1.63424 4 O 1 Y 1.50442 1.51836 5 O 1 Z 1.43876 1.45302 6 H 2 S 0.79214 0.85286 7 H 3 S 0.81723 0.87345 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8580145 2 0.2675604 0.5719836 3 0.2650561 -0.0474025 0.5995738 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390631 -0.390631 8.273695 -0.273695 2 H 0.792142 0.207858 0.852858 0.147142 3 H 0.817227 0.182773 0.873447 0.126553 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.258493 0.699093 -1.638303 1.799885 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.15% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 22.94% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 22.94% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.004736562 0.019074707 -0.052955807 2 H 0.016421266 -0.024834456 0.017677970 3 H -0.011684704 0.005759749 0.035277837 MAXIMUM GRADIENT = 0.052955807 RMS GRADIENT = 0.025394113 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 22.94% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 22.73% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 22.73% Iter= 6 iFrag= 2 EFMOu= -74.962621416 RHF monomer 3 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 24.55% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 24.32% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 24.11% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 24.11% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 145 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 319 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 24.11% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949672069 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0198423863 -75.0198423863 0.000000019 0.000000000 2 1 0 -75.0198423863 0.0000000000 0.000000000 0.000000001 ----------------- 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 -75.0198423863 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2346 -1.2669 -0.6151 -0.4552 -0.3931 A A A A A 1 O 1 S 0.994118 -0.233553 -0.002682 -0.100613 -0.005853 2 O 1 S 0.026609 0.837413 0.014268 0.524629 0.028287 3 O 1 X -0.003262 -0.090961 0.080866 0.621142 -0.611467 4 O 1 Y -0.002665 -0.080623 -0.279460 0.456502 0.662780 5 O 1 Z -0.000947 -0.028859 0.538724 0.137689 0.431234 6 H 2 S -0.005969 0.153761 0.431940 -0.275549 -0.009307 7 H 3 S -0.005980 0.159260 -0.448022 -0.271107 -0.012741 6 7 0.6131 0.7481 A A 1 O 1 S -0.132842 0.005121 2 O 1 S 0.887132 -0.035066 3 O 1 X -0.564849 -0.101440 4 O 1 Y -0.433023 0.467232 5 O 1 Z -0.194773 -0.862763 6 H 2 S -0.768363 0.873317 7 H 3 S -0.828386 -0.808282 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.89% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.4999971422 TWO ELECTRON ENERGY = 38.2851875490 NUCLEAR REPULSION ENERGY = 9.1949672069 ------------------ TOTAL ENERGY = -75.0198423863 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2851875490 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1233270031 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949672069 ------------------ TOTAL POTENTIAL ENERGY = -149.6431722471 TOTAL KINETIC ENERGY = 74.6233298608 VIRIAL RATIO (V/T) = 2.0053135196 --------------------------------------- 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 2.001430 1.617490 1.085182 1.686506 1.999580 2 -0.000715 0.187291 0.444943 0.160958 0.000146 3 -0.000716 0.195219 0.469876 0.152536 0.000274 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82673 1.67216 3 O 1 X 1.68425 1.69177 4 O 1 Y 1.61888 1.62824 5 O 1 Z 1.26274 1.28518 6 H 2 S 0.79262 0.85326 7 H 3 S 0.81719 0.87342 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8576544 2 0.2675049 0.5725277 3 0.2650293 -0.0474099 0.5995693 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.390189 -0.390189 8.273326 -0.273326 2 H 0.792623 0.207377 0.853258 0.146742 3 H 0.817189 0.182811 0.873416 0.126584 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.945 1 3 0.957 0.955 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.957 0.957 0.000 3 H 0.967 0.967 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.353966 -1.141829 -0.312469 1.798510 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.1 SECONDS, CPU UTILIZATION IS 23.68% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.48% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.48% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.043521129 -0.033531400 -0.013604134 2 H 0.018314004 0.026267706 -0.013401863 3 H 0.025207125 0.007263694 0.027005997 MAXIMUM GRADIENT = 0.043521129 RMS GRADIENT = 0.025442758 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.48% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.48% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.28% Iter= 6 iFrag= 3 EFMOu= -74.962632906 RHF monomer 1 corr= NONE , L1= 7, L0= 7 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.28% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.73% SCHWARZ INEQUALITY OVERHEAD: 56 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 784 skipped 0 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.73% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.73% -------------------- 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 89366 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 28 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 = 84 SCHWARZ INEQUALITY TEST SKIPPED 0 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 206 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.73% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 9.1949667526 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 10 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 30481 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -75.0174367477 -75.0174367477 0.000000022 0.000000000 2 1 0 -75.0174367477 0.0000000000 0.000000000 0.000000002 ----------------- 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 -75.0174367477 AFTER 2 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2333 -1.2660 -0.6142 -0.4546 -0.3925 A A A A A 1 O 1 S 0.994117 -0.233634 0.002440 0.100371 0.005747 2 O 1 S 0.026612 0.837815 -0.013147 -0.523522 -0.027837 3 O 1 X 0.003406 0.098692 -0.370568 0.625504 0.027660 4 O 1 Y 0.000024 0.005543 -0.003100 -0.045519 0.998943 5 O 1 Z 0.002648 0.075384 0.488008 0.469684 0.022350 6 H 2 S -0.005979 0.158710 0.447235 0.270354 0.012738 7 H 3 S -0.005970 0.153899 -0.431881 0.275662 0.009178 6 7 0.6146 0.7492 A A 1 O 1 S -0.132916 0.004687 2 O 1 S 0.887546 -0.032195 3 O 1 X 0.558488 -0.621950 4 O 1 Y -0.000773 0.000679 5 O 1 Z 0.481422 0.765318 6 H 2 S -0.826406 -0.811099 7 H 3 S -0.770848 0.871094 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.33% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -122.5033978892 TWO ELECTRON ENERGY = 38.2909943889 NUCLEAR REPULSION ENERGY = 9.1949667526 ------------------ TOTAL ENERGY = -75.0174367477 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.2909943889 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.1293231554 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.1949667526 ------------------ TOTAL POTENTIAL ENERGY = -149.6433620139 TOTAL KINETIC ENERGY = 74.6259252662 VIRIAL RATIO (V/T) = 2.0052463200 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS: FOCK ENERGY= -45.9214091159 BARE H ENERGY= -122.5033978892 ELECTRONIC ENERGY = -84.2124035026 KINETIC ENERGY= 74.6259252662 N-N REPULSION= 9.1949667526 TOTAL ENERGY= -75.0174367500 SIGMA PART(1+2)= -76.3524186605 (K,V1,2)= 69.5684681736 -177.1372903232 31.2164034891 PI PART(1+2)= -7.8599813880 (K,V1,2)= 5.0574570926 -19.9920304421 7.0745919615 SIGMA SKELETON, ERROR= -67.1574519079 0.0000000000 MIXED PART=-3.45403E-06 0.00000E+00-2.39007E-06-1.06397E-06 ...... END OF PI ENERGY ANALYSIS ...... --------------------------------------- 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 2.001430 1.618136 1.086345 1.686604 1.999578 2 -0.000716 0.194355 0.469079 0.152148 0.000279 3 -0.000715 0.187509 0.444576 0.161248 0.000143 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99759 1.99597 2 O 1 S 1.82641 1.67181 3 O 1 X 1.34320 1.35954 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.22489 1.24761 6 H 2 S 0.81514 0.87170 7 H 3 S 0.79276 0.85337 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 1 7.8591188 2 0.2654971 0.5969946 3 0.2674777 -0.0473469 0.5726308 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.392094 -0.392094 8.274931 -0.274931 2 H 0.815145 0.184855 0.871698 0.128302 3 H 0.792762 0.207238 0.853371 0.146629 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.954 1 3 0.957 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.899 1.899 0.000 2 H 0.966 0.966 0.000 3 H 0.957 0.957 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.470696 -0.000604 1.044856 1.804070 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.33% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.14% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 47 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.14% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O 0.043246627 -0.000543064 0.035710499 2 H -0.008668826 0.000022652 -0.036191704 3 H -0.034577801 0.000520413 0.000481206 MAXIMUM GRADIENT = 0.043246627 RMS GRADIENT = 0.025225473 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.14% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.14% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 22.95% Iter= 6 iFrag= 1 EFMOu= -74.962620286 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 22.95% Monomer SCF synchronisation on iteration 6.1 took 0.0 s. ------------Monomer SCF for layer 1 converged in 6 iterations!------------ STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 22.95% RHF dimer 3 1 corr= NONE , LL1= 14 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 23.77% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESP lfg= 2: NZ 2912 skipped 10 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 24.19% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 24.19% -------------------- 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 89392 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 104 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 = 145 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 320 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 544 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2825 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3856 SCHWARZ INEQUALITY TEST SKIPPED 36 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5168 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.2 SECONDS, CPU UTILIZATION IS 24.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 36.9722326827 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 31728 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -149.9878543607 -149.9878543607 0.100289476 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -149.9813993262 0.0064550345 0.018465499 0.006422293 3 2 0 -149.9816976124 -0.0002982861 0.006209351 0.001718447 4 3 0 -149.9817167043 -0.0000190919 0.000238242 0.000096478 5 4 0 -149.9817167971 -0.0000000928 0.000108671 0.000025807 6 5 0 -149.9817168100 -0.0000000129 0.000018092 0.000004964 7 6 0 -149.9817168104 -0.0000000004 0.000006528 0.000001772 8 7 0 -149.9817168104 0.0000000000 0.000000465 0.000000213 9 8 0 -149.9817168104 0.0000000000 0.000000179 0.000000051 10 9 0 -149.9817168104 0.0000000000 0.000000033 0.000000011 ----------------- 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 -149.9817168104 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2467 -20.2182 -1.2764 -1.2564 -0.6271 A A A A A 1 O 1 S 0.002367 0.994100 -0.067980 -0.223163 -0.005450 2 O 1 S 0.000466 0.026699 0.241083 0.800100 0.025085 3 O 1 X -0.000085 -0.003278 -0.026434 -0.086725 -0.033185 4 O 1 Y -0.000251 -0.002686 -0.027168 -0.076967 0.149550 5 O 1 Z 0.000200 -0.000928 -0.005297 -0.026926 -0.245552 6 H 2 S -0.000850 -0.006093 0.056913 0.145665 -0.222776 7 H 3 S 0.000053 -0.005984 0.044099 0.153688 0.209255 8 O 4 S 0.994114 -0.002474 -0.222560 0.071231 0.001181 9 O 4 S 0.026612 0.000218 0.797900 -0.257733 -0.009311 10 O 4 X 0.003364 -0.000133 0.094490 -0.030519 -0.297774 11 O 4 Y 0.000098 0.000367 0.006597 0.002124 -0.050537 12 O 4 Z 0.002603 -0.000230 0.071447 -0.025807 0.442574 13 H 5 S -0.005950 0.000136 0.148944 -0.051331 0.397554 14 H 6 S -0.005907 0.000211 0.144631 -0.048029 -0.357664 6 7 8 9 10 -0.6061 -0.4685 -0.4450 -0.3926 -0.3821 A A A A A 1 O 1 S -0.002198 -0.055518 -0.081797 -0.018960 -0.009794 2 O 1 S 0.011416 0.291313 0.425144 0.097596 0.048176 3 O 1 X 0.060133 0.301669 0.498906 0.355797 -0.544228 4 O 1 Y -0.239334 0.176326 0.379417 0.038274 0.691849 5 O 1 Z 0.464442 0.139381 0.117580 -0.159572 0.401432 6 H 2 S 0.376198 -0.129271 -0.212776 -0.075714 -0.024735 7 H 3 S -0.386488 -0.184020 -0.224797 -0.019340 -0.015231 8 O 4 S 0.001770 0.082986 -0.056099 -0.003663 -0.002118 9 O 4 S -0.004981 -0.433616 0.290022 0.020640 0.011348 10 O 4 X -0.235585 0.536243 -0.315169 -0.016376 0.012026 11 O 4 Y 0.093631 -0.110766 -0.265323 0.913153 0.248727 12 O 4 Z 0.207632 0.395653 -0.254208 -0.015660 -0.010896 13 H 5 S 0.198976 0.224767 -0.149548 -0.012355 -0.011724 14 H 6 S -0.240661 0.241977 -0.124958 -0.007759 0.000709 11 12 13 14 0.5901 0.6487 0.7413 0.7768 A A A A 1 O 1 S -0.070685 0.111168 -0.001975 0.021700 2 O 1 S 0.466587 -0.745939 0.016385 -0.148237 3 O 1 X -0.284342 0.497101 -0.009314 -0.031929 4 O 1 Y -0.272683 0.265575 -0.039718 0.502459 5 O 1 Z -0.035302 0.331703 0.067292 -0.817106 6 H 2 S -0.445685 0.507999 -0.095599 0.964558 7 H 3 S -0.374998 0.847055 0.051669 -0.689135 8 O 4 S -0.119234 -0.059151 0.006579 -0.008376 9 O 4 S 0.783700 0.411291 -0.047350 0.079847 10 O 4 X 0.451537 0.293348 -0.635153 0.070060 11 O 4 Y 0.054878 -0.066998 0.011686 -0.104519 12 O 4 Z 0.385749 0.280833 0.744867 0.190755 13 H 5 S -0.703493 -0.428425 -0.788719 -0.209975 14 H 6 S -0.631810 -0.402608 0.891378 -0.085458 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.03% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -282.0697512850 TWO ELECTRON ENERGY = 95.1158017919 NUCLEAR REPULSION ENERGY = 36.9722326827 ------------------ TOTAL ENERGY = -149.9817168104 ELECTRON-ELECTRON POTENTIAL ENERGY = 95.1158017919 NUCLEUS-ELECTRON POTENTIAL ENERGY = -431.3231644743 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 36.9722326827 ------------------ TOTAL POTENTIAL ENERGY = -299.2351299997 TOTAL KINETIC ENERGY = 149.2534131893 VIRIAL RATIO (V/T) = 2.0048796447 --------------------------------------- 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 0.000012 2.001434 0.138899 1.474769 0.248693 2 -0.000010 -0.000729 0.030109 0.162278 0.127160 3 0.000000 -0.000716 0.015885 0.179976 0.103831 4 2.001417 0.000012 1.471898 0.148124 0.833909 5 -0.000712 0.000000 0.173750 0.018897 0.371714 6 -0.000707 0.000000 0.169459 0.015956 0.314693 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.800380 0.418446 1.115690 0.331331 1.875743 2 0.328175 0.034823 0.098101 0.009779 0.001004 3 0.348802 0.071784 0.104174 0.000666 0.000379 4 0.300685 1.247043 0.600505 1.657688 0.122593 5 0.093320 0.105514 0.046470 0.000354 0.000283 6 0.128638 0.122390 0.035060 0.000181 -0.000002 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99757 1.99595 2 O 1 S 1.82496 1.67117 3 O 1 X 1.68576 1.69366 4 O 1 Y 1.63329 1.64278 5 O 1 Z 1.26381 1.28707 6 H 2 S 0.79069 0.85184 7 H 3 S 0.82478 0.87948 8 O 4 S 1.99758 1.99593 9 O 4 S 1.82587 1.66956 10 O 4 X 1.34782 1.36386 11 O 4 Y 1.98482 1.98487 12 O 4 Z 1.22777 1.24981 13 H 5 S 0.80959 0.86710 14 H 6 S 0.78567 0.84693 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8777133 2 0.2649579 0.5679563 3 0.2642313 -0.0471308 0.6075291 4 -0.0016740 0.0079956 0.0001458 7.8437198 5 0.0001183 -0.0007287 -0.0000070 0.2656223 0.5913405 6 0.0000506 -0.0023624 0.0000120 0.2680648 -0.0467542 6 6 0.5666581 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.405397 -0.405397 8.290621 -0.290621 2 H 0.790688 0.209312 0.851842 0.148158 3 H 0.824780 0.175220 0.879483 0.120517 4 O 8.383874 -0.383874 8.264021 -0.264021 5 H 0.809591 0.190409 0.867098 0.132902 6 H 0.785669 0.214331 0.846934 0.153066 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.919 1 3 0.957 0.957 4 5 0.957 0.951 4 6 0.957 0.942 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.893 1.893 0.000 2 H 0.956 0.956 0.000 3 H 0.969 0.969 0.000 4 O 1.934 1.934 0.000 5 H 0.964 0.964 0.000 6 H 0.954 0.954 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.138690 -1.361987 0.908455 1.643026 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 23.85% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 23.66% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 39/ 8 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 603 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.24% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.042290324 -0.034528575 -0.012918758 2 H 0.018024833 0.031087831 -0.015721902 3 H 0.024557703 0.006937345 0.026509098 4 O 0.043526936 -0.005556122 0.038622691 5 H -0.008163240 -0.000322479 -0.036685353 6 H -0.035655909 0.002381999 0.000194225 MAXIMUM GRADIENT = 0.043526936 RMS GRADIENT = 0.025977388 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.24% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.24% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.24% iFrag= 3 jFrag= 1 EFMOu= -149.932666261 Tr=-0.000539933 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.24% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.06% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESD LFG= 2: NZ 2912 SKIPPED 10 BLOCKS. ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 10/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 350 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.63% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.63% DONE FMOESD STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.44% RHF dimer 3 2 corr= NONE , LL1= 14 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.3 SECONDS, CPU UTILIZATION IS 24.44% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESP lfg= 1: NZ 2912 skipped 10 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 24.26% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 24.26% -------------------- 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 89392 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 104 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 = 145 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 320 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 544 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2827 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3919 SCHWARZ INEQUALITY TEST SKIPPED 36 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5283 1 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= 1.4 SECONDS, CPU UTILIZATION IS 24.82% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 36.8505219556 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 31728 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -150.0046652462 -150.0046652462 0.087368143 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -149.9988039202 0.0058613260 0.017896048 0.005388343 3 2 0 -149.9990610363 -0.0002571162 0.005717114 0.001422269 4 3 0 -149.9990770110 -0.0000159746 0.000214899 0.000087143 5 4 0 -149.9990770854 -0.0000000744 0.000093916 0.000024079 6 5 0 -149.9990770958 -0.0000000104 0.000012047 0.000004041 7 6 0 -149.9990770961 -0.0000000003 0.000005365 0.000001534 8 7 0 -149.9990770961 0.0000000000 0.000000396 0.000000177 9 8 0 -149.9990770961 0.0000000000 0.000000169 0.000000046 10 9 0 -149.9990770961 0.0000000000 0.000000032 0.000000010 ----------------- 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 -149.9990770961 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2463 -20.2206 -1.2762 -1.2581 -0.6288 A A A A A 1 O 1 S 0.994114 -0.002623 -0.221460 0.074316 -0.002040 2 O 1 S 0.026611 0.000205 0.793789 -0.268639 0.013513 3 O 1 X -0.003173 0.000425 -0.085366 0.032868 0.124451 4 O 1 Y -0.002672 -0.000098 -0.077517 0.023805 -0.239521 5 O 1 Z -0.000949 0.000025 -0.027341 0.009888 0.441177 6 H 2 S -0.005910 0.000204 0.144013 -0.049920 0.342863 7 H 3 S -0.005956 0.000121 0.148955 -0.053392 -0.386870 8 O 4 S 0.002520 0.994101 -0.071285 -0.222156 0.005164 9 O 4 S 0.000452 0.026690 0.253039 0.796588 -0.023661 10 O 4 X -0.000210 -0.000519 -0.009495 -0.018293 -0.212030 11 O 4 Y 0.000232 0.001539 0.015081 0.039296 0.215310 12 O 4 Z -0.000067 -0.004021 -0.035726 -0.110351 0.096348 13 H 5 S -0.000814 -0.006082 0.058574 0.144685 0.242988 14 H 6 S 0.000054 -0.005984 0.046487 0.152936 -0.230655 6 7 8 9 10 -0.6050 -0.4682 -0.4455 -0.3943 -0.3836 A A A A A 1 O 1 S -0.000378 -0.080792 -0.059623 -0.003231 -0.001244 2 O 1 S -0.001536 0.422112 0.308529 0.018617 0.006874 3 O 1 X -0.058465 0.560338 0.175308 0.599672 0.182389 4 O 1 Y -0.146023 0.332655 0.415842 -0.570595 -0.200145 5 O 1 Z 0.315561 0.078977 0.200415 -0.378748 -0.113969 6 H 2 S 0.263131 -0.235267 -0.134963 -0.007582 0.001763 7 H 3 S -0.220085 -0.219307 -0.160411 -0.012196 -0.008490 8 O 4 S 0.002942 0.059302 -0.079419 -0.016998 -0.010122 9 O 4 S -0.015014 -0.311063 0.412494 0.087831 0.049863 10 O 4 X 0.323819 0.029537 0.074713 -0.148456 0.753135 11 O 4 Y -0.354425 0.101371 -0.254843 -0.347781 0.542510 12 O 4 Z -0.175276 -0.391386 0.572084 0.134730 0.224697 13 H 5 S -0.362206 0.136851 -0.212779 -0.067648 -0.025181 14 H 6 S 0.375276 0.196958 -0.210463 -0.019038 -0.016454 11 12 13 14 0.5876 0.6478 0.7406 0.7750 A A A A 1 O 1 S -0.117843 -0.061502 0.007878 -0.009335 2 O 1 S 0.774037 0.426379 -0.057172 0.085548 3 O 1 X -0.412794 -0.359113 -0.063256 -0.217226 4 O 1 Y -0.373807 -0.202052 0.471953 0.024723 5 O 1 Z -0.176099 -0.098380 -0.846234 -0.153572 6 H 2 S -0.615368 -0.419886 0.897883 -0.036595 7 H 3 S -0.702122 -0.433005 -0.770583 -0.261675 8 O 4 S -0.072995 0.109698 -0.001774 0.021272 9 O 4 S 0.482144 -0.736207 0.015273 -0.145108 10 O 4 X -0.094040 -0.086678 -0.082510 0.613765 11 O 4 Y 0.184025 -0.057703 0.105398 -0.691178 12 O 4 Z -0.353404 0.639715 0.032467 -0.225664 13 H 5 S -0.465336 0.495699 -0.146691 0.953427 14 H 6 S -0.384028 0.842020 0.104060 -0.684698 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.3 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 24.65% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -281.8458085277 TWO ELECTRON ENERGY = 94.9962094760 NUCLEAR REPULSION ENERGY = 36.8505219556 ------------------ TOTAL ENERGY = -149.9990770961 ELECTRON-ELECTRON POTENTIAL ENERGY = 94.9962094760 NUCLEUS-ELECTRON POTENTIAL ENERGY = -431.0968282308 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 36.8505219556 ------------------ TOTAL POTENTIAL ENERGY = -299.2500967992 TOTAL KINETIC ENERGY = 149.2510197031 VIRIAL RATIO (V/T) = 2.0050120756 --------------------------------------- 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 2.001416 0.000013 1.457573 0.161570 0.780016 2 -0.000708 0.000000 0.167987 0.017443 0.290556 3 -0.000713 0.000000 0.173061 0.020644 0.352697 4 0.000014 2.001431 0.152513 1.461560 0.298544 5 -0.000009 -0.000728 0.031296 0.160534 0.151680 6 0.000000 -0.000716 0.017570 0.178249 0.126506 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.348796 1.179388 0.634774 1.648968 0.170545 2 0.154848 0.115415 0.040605 0.000171 0.000000 3 0.112649 0.100309 0.053064 0.000342 0.000152 4 0.753851 0.483233 1.083142 0.342036 1.827831 5 0.301798 0.039651 0.097197 0.007824 0.001025 6 0.328058 0.082004 0.091219 0.000659 0.000447 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99758 1.99593 2 O 1 S 1.82589 1.66976 3 O 1 X 1.67053 1.67849 4 O 1 Y 1.62244 1.63111 5 O 1 Z 1.26661 1.28847 6 H 2 S 0.78632 0.84749 7 H 3 S 0.81221 0.86932 8 O 4 S 1.99758 1.99595 9 O 4 S 1.82511 1.67121 10 O 4 X 1.62919 1.64044 11 O 4 Y 1.51408 1.52854 12 O 4 Z 1.43819 1.45295 13 H 5 S 0.79027 0.85148 14 H 6 S 0.82400 0.87885 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8441583 2 0.2680282 0.5673720 3 0.2650621 -0.0468595 0.5944562 4 -0.0014813 0.0000584 0.0001202 7.8757225 5 0.0071507 -0.0022937 -0.0005548 0.2654078 0.5677045 6 0.0001408 0.0000116 -0.0000189 0.2643275 -0.0471460 6 6 0.6066801 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.383059 -0.383059 8.263767 -0.263767 2 H 0.786317 0.213683 0.847494 0.152506 3 H 0.812205 0.187795 0.869317 0.130683 4 O 8.404155 -0.404155 8.289086 -0.289086 5 H 0.790269 0.209731 0.851482 0.148518 6 H 0.823995 0.176005 0.878854 0.121146 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.942 1 3 0.957 0.951 4 5 0.957 0.922 4 6 0.957 0.957 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.930 1.930 0.000 2 H 0.954 0.954 0.000 3 H 0.965 0.965 0.000 4 O 1.894 1.894 0.000 5 H 0.956 0.956 0.000 6 H 0.969 0.969 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -1.828425 -0.321885 -1.971534 2.708079 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 25.35% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 25.17% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 41/ 9 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 600 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 25.69% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.047885664 -0.030609610 -0.013875253 2 H 0.019989703 0.025757964 -0.014587020 3 H 0.024933020 0.006833541 0.027734956 4 O -0.005827304 0.019568595 -0.051411057 5 H 0.020770019 -0.027404413 0.017889857 6 H -0.011979774 0.005853924 0.034248516 MAXIMUM GRADIENT = 0.051411057 RMS GRADIENT = 0.025872659 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.4 SECONDS, CPU UTILIZATION IS 25.69% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.52% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.52% iFrag= 3 jFrag= 2 EFMOu= -149.931644922 Tr=-0.000455736 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.52% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.52% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESD LFG= 1: NZ 2912 SKIPPED 10 BLOCKS. ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 10/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 350 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.85% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.85% DONE FMOESD STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.85% RHF dimer 2 1 corr= NONE , LL1= 14 Resetting LABSIZ= 1 2 ******************** 1 ELECTRON INTEGRALS ******************** -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.68% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESP lfg= 3: NZ 2912 skipped 10 blocks. -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 26.17% ...... END OF ONE-ELECTRON INTEGRALS ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 26.17% -------------------- 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 89392 WORDS OF MEMORY. SCHWARZ INEQUALITY OVERHEAD: 104 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 = 145 II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 320 II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 544 II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 2830 II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 3861 SCHWARZ INEQUALITY TEST SKIPPED 36 INTEGRAL BLOCKS. TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 5173 1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 26.00% -------------------------- RHF SCF CALCULATION -------------------------- NUCLEAR ENERGY = 36.9655992349 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T DENSITY MATRIX CONV= 1.00E-07 SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250 MEMORY REQUIRED FOR RHF ITERS= 31728 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD 1 0 0 -150.0005393088 -150.0005393088 0.101285682 0.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -149.9940880260 0.0064512828 0.014220029 0.006064062 3 2 0 -149.9943791169 -0.0002910908 0.004673166 0.001627132 4 3 0 -149.9943976126 -0.0000184957 0.000235385 0.000096168 5 4 0 -149.9943977040 -0.0000000914 0.000094704 0.000025660 6 5 0 -149.9943977167 -0.0000000128 0.000013684 0.000004864 7 6 0 -149.9943977171 -0.0000000004 0.000005922 0.000001731 8 7 0 -149.9943977172 0.0000000000 0.000000565 0.000000210 9 8 0 -149.9943977172 0.0000000000 0.000000173 0.000000050 10 9 0 -149.9943977172 0.0000000000 0.000000031 0.000000011 ----------------- 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 -149.9943977172 AFTER 10 ITERATIONS ------------ EIGENVECTORS ------------ 1 2 3 4 5 -20.2482 -20.2172 -1.2776 -1.2558 -0.6281 A A A A A 1 O 1 S 0.994114 -0.002295 -0.224570 0.064316 0.002005 2 O 1 S 0.026612 0.000230 0.805052 -0.232906 -0.013211 3 O 1 X -0.000561 -0.000308 -0.019704 0.001380 0.376199 4 O 1 Y 0.001452 -0.000242 0.039054 -0.012988 -0.329072 5 O 1 Z -0.003957 0.000235 -0.112124 0.034427 -0.212541 6 H 2 S -0.005906 0.000209 0.145886 -0.043543 -0.362438 7 H 3 S -0.005952 0.000128 0.151025 -0.046930 0.404396 8 O 4 S 0.002186 0.994099 -0.061144 -0.225213 -0.006063 9 O 4 S 0.000467 0.026702 0.216584 0.807489 0.028065 10 O 4 X 0.000315 0.003438 0.029717 0.095375 -0.179949 11 O 4 Y 0.000022 0.000020 0.002597 0.005170 -0.013658 12 O 4 Z -0.000113 0.002641 0.017375 0.071929 0.207296 13 H 5 S 0.000054 -0.005983 0.039334 0.154400 0.197560 14 H 6 S -0.000867 -0.006094 0.052537 0.147439 -0.213572 6 7 8 9 10 -0.6055 -0.4700 -0.4440 -0.3939 -0.3818 A A A A A 1 O 1 S -0.000701 -0.083675 0.055403 0.004181 0.002318 2 O 1 S -0.000340 0.436937 -0.286359 -0.023591 -0.012395 3 O 1 X -0.125847 0.008452 -0.246152 0.700337 0.173313 4 O 1 Y 0.284311 -0.315274 -0.037627 0.589281 0.123418 5 O 1 Z 0.051407 0.599660 -0.411396 0.111364 0.027789 6 H 2 S 0.233635 -0.243302 0.121004 0.009214 -0.000284 7 H 3 S -0.186664 -0.225654 0.149280 0.014594 0.012627 8 O 4 S 0.002012 0.054929 0.081708 0.019836 0.009104 9 O 4 S -0.010575 -0.288242 -0.424841 -0.102196 -0.044755 10 O 4 X -0.327481 0.231330 0.515944 0.276406 0.085626 11 O 4 Y 0.004306 -0.019112 -0.026696 -0.234034 0.971485 12 O 4 Z 0.421437 0.288435 0.382466 0.072554 0.033968 13 H 5 S 0.391344 0.185866 0.222615 0.022188 0.015031 14 H 6 S -0.381458 0.124216 0.215181 0.077830 0.022066 11 12 13 14 0.5883 0.6498 0.7397 0.7781 A A A A 1 O 1 S -0.120473 -0.056530 0.007330 -0.008267 2 O 1 S 0.792099 0.394241 -0.052657 0.079206 3 O 1 X -0.084268 0.027617 0.619164 0.139194 4 O 1 Y 0.155279 0.157005 -0.698364 0.036623 5 O 1 Z -0.574349 -0.370096 -0.288205 -0.195644 6 H 2 S -0.632980 -0.395449 0.895211 -0.067659 7 H 3 S -0.718109 -0.407237 -0.781083 -0.227021 8 O 4 S -0.068522 0.112622 -0.001154 0.021621 9 O 4 S 0.452161 -0.755420 0.010810 -0.147660 10 O 4 X 0.341705 -0.347929 0.069562 -0.668244 11 O 4 Y 0.008522 0.007035 -0.008957 0.003128 12 O 4 Z 0.179600 -0.560397 -0.070269 0.685294 13 H 5 S -0.355749 0.855486 0.074647 -0.687784 14 H 6 S -0.439324 0.515745 -0.108142 0.961900 ...... END OF RHF CALCULATION ...... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.16% ---------------------------------------------------------------- PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION ---------------------------------------------------------------- ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -282.0756500740 TWO ELECTRON ENERGY = 95.1156531219 NUCLEAR REPULSION ENERGY = 36.9655992349 ------------------ TOTAL ENERGY = -149.9943977172 ELECTRON-ELECTRON POTENTIAL ENERGY = 95.1156531219 NUCLEUS-ELECTRON POTENTIAL ENERGY = -431.3292765275 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 36.9655992349 ------------------ TOTAL POTENTIAL ENERGY = -299.2480241707 TOTAL KINETIC ENERGY = 149.2536264536 VIRIAL RATIO (V/T) = 2.0049631710 --------------------------------------- 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 2.001419 0.000010 1.498667 0.120684 0.857482 2 -0.000707 0.000000 0.172257 0.012923 0.322763 3 -0.000712 0.000000 0.177909 0.015678 0.384344 4 0.000010 2.001436 0.112515 1.501791 0.224805 5 0.000000 -0.000716 0.012770 0.182218 0.092768 6 -0.000010 -0.000730 0.025882 0.166706 0.117838 6 7 8 9 10 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.277383 1.257249 0.589462 1.689300 0.090804 2 0.121109 0.123775 0.032845 0.000248 -0.000001 3 0.081620 0.106193 0.045924 0.000485 0.000323 4 0.824112 0.406667 1.129484 0.298641 1.907691 5 0.358400 0.073529 0.102411 0.000893 0.000376 6 0.337376 0.032588 0.099875 0.010433 0.000806 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99758 1.99593 2 O 1 S 1.82593 1.66960 3 O 1 X 1.61862 1.62884 4 O 1 Y 1.49925 1.51333 5 O 1 Z 1.44108 1.45511 6 H 2 S 0.78521 0.84657 7 H 3 S 0.81176 0.86894 8 O 4 S 1.99757 1.99594 9 O 4 S 1.82463 1.67077 10 O 4 X 1.36557 1.38239 11 O 4 Y 1.99980 1.99980 12 O 4 Z 1.21958 1.24313 13 H 5 S 0.82265 0.87770 14 H 6 S 0.79076 0.85194 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 7.8427864 2 0.2681195 0.5661657 3 0.2651220 -0.0468054 0.5940049 4 -0.0016683 0.0000722 0.0001177 7.8788228 5 0.0001528 0.0000112 -0.0000075 0.2647442 0.6048482 6 0.0079471 -0.0023499 -0.0006681 0.2650630 -0.0471004 6 6 0.5678720 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.382459 -0.382459 8.262806 -0.262806 2 H 0.785213 0.214787 0.846572 0.153428 3 H 0.811764 0.188236 0.868938 0.131062 4 O 8.407151 -0.407151 8.292041 -0.292041 5 H 0.822648 0.177352 0.877699 0.122301 6 H 0.790764 0.209236 0.851945 0.148055 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.957 0.942 1 3 0.957 0.951 4 5 0.957 0.957 4 6 0.957 0.920 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.934 1.934 0.000 2 H 0.954 0.954 0.000 3 H 0.965 0.965 0.000 4 O 1.892 1.892 0.000 5 H 0.969 0.969 0.000 6 H 0.956 0.956 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 1.699923 2.103735 -1.583280 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 1.434839 0.783393 -0.737347 1.793362 ...... END OF PROPERTY EVALUATION ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 25.81% BEGINNING ONE ELECTRON GRADIENT... ..... END OF 1-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.28% ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 41/ 8 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 601 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.75% ---------------------- GRADIENT OF THE ENERGY ---------------------- UNITS ARE HARTREE/BOHR E'X E'Y E'Z 1 O -0.000185154 0.020933065 -0.055110341 2 H 0.015529350 -0.026510321 0.018248448 3 H -0.011783343 0.006702297 0.035386209 4 O 0.043749393 0.000536394 0.034586073 5 H -0.008337344 0.000068941 -0.035396031 6 H -0.038972901 -0.001730375 0.002285642 MAXIMUM GRADIENT = 0.055110341 RMS GRADIENT = 0.025978930 ..... END OF SINGLE POINT GRADIENT ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.58% Redoing 1e ESP: -1 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.58% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.58% iFrag= 2 jFrag= 1 EFMOu= -149.932672519 Tr=-0.000507645 STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.58% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.58% SCHWARZ INEQUALITY OVERHEAD: 132 INTEGRALS, T= 0.00 ESD LFG= 3: NZ 2912 SKIPPED 10 BLOCKS. ---------------------- GRADIENT OF THE ENERGY ---------------------- THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 10/ 0 BLOCKS. THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 350 ...... END OF 2-ELECTRON GRADIENT ...... STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.88% -------------------- 2 ELECTRON INTEGRALS -------------------- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK. ...... END OF TWO-ELECTRON INTEGRALS ..... STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.88% DONE FMOESD STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.88% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.88% Dimer synchronisation for layer 1 took 0.0 s. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.71% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.54% FMO properties ############### Layer 1 converged in 6 iterations (max 30, conv .10E-06). Nuclear repulsion energy: 83.203451965 Total number of atoms: 9 Total number of electrons: 30 Total charge: 0 Total spin multiplicity: 1 Total number of basis functions: 21 Total number of molecular orbitals: 21 Energy values (E) are given with external ESP subtracted. D(dipole), Q(quadrupole) and O(octopole) moments are printed in the order: X,Y,Z; XX,YY,ZZ,XY,XZ,YZ; XXX,XXY,XXZ,XYY,YYY,YYZ,XZZ,YZZ,ZZZ,XYZ, computed at the point: 1.69992265 2.10373450 -1.58327994 One-body FMO properties. ======================= E" DX DY DZ 1(FRAG01 ,L1) -74.962620286 1.47070 -0.00060 1.04486 2(FRAG02 ,L1) -74.962621416 -0.25849 0.69909 -1.63830 3(FRAG03 ,L1) -74.962632906 -1.35397 -1.14183 -0.31247 Frontier molecular orbital (FMO!) properties based on Koopmans' theorem. Electronegativity = - chemical potential. All values are in eV. Frag Ionization Electron Chemical Global Global Electrophili- potential affinity potential hardness softness city index EA and related properties are often very inaccurate. ------------------------------------------------------------------------------- 1 10.681518 -16.722851 3.020666 27.404369 0.036491 0.166478 2 10.711251 -16.669962 2.979355 27.381213 0.036521 0.162092 3 10.695492 -16.684376 2.994442 27.379868 0.036523 0.163746 Total energy of the molecule: Euncorr(1)= -224.887874608 Dipole moment D(xyz),DA(1)= -0.1417639 -0.4433400 -0.9059165 1.0184950 Energy gradient (hartree/bohr), no BSSE: G(1) ATOM# FRG# Z E'X E'Y E'Z 1 1 8.0 0.043246627 -0.000543064 0.035710499 2 1 1.0 -0.008668826 0.000022652 -0.036191704 3 1 1.0 -0.034577801 0.000520413 0.000481206 4 2 8.0 -0.004736562 0.019074707 -0.052955807 5 2 1.0 0.016421266 -0.024834456 0.017677970 6 2 1.0 -0.011684704 0.005759749 0.035277837 7 3 8.0 -0.043521129 -0.033531400 -0.013604134 8 3 1.0 0.018314004 0.026267706 -0.013401863 9 3 1.0 0.025207125 0.007263694 0.027005997 (1) MAXIMUM GRADIENT = 0.0529558 RMS GRADIENT = 0.0253543 Two-body FMO properties. ======================== DL: D=C dynamically correlated (MP2,CI), D=N not dynamically correlated (RHF,DFT). D=S separated dimer: semiclassical interaction (ES), D=M MCSCF. L stands for layer, Z is the monomer charge product, R is the interfragment distance relative to van-der-Waals radii (-1.00 is printed if distances are not computed). dDIJ*VIJ is the density polarisation contribution. Q(I->J) is the charge transfer amount, printed as zero if not available. Positive values correspond to I in IJ having extra negative charge. I J DL Z R Q(I->J) E" E"IJ-E"I-E"J dDIJ*VIJ Gsol tot ------------------------------------------------------------------------------------------ 2 1 N1 0 0.77 0.0000 -149.932672519 -0.00743082 -0.00050765 0.000 -4.981 3 1 N1 0 0.77 0.0000 -149.932666261 -0.00741307 -0.00053993 0.000 -4.991 3 2 N1 0 0.78 0.0000 -149.931644922 -0.00639060 -0.00045574 0.000 -4.296 Total energy of the molecule: Euncorr(2)= -224.910612407 Dipole moment D(xyz),DA(2)= -0.1131329 -0.4571393 -0.8945089 1.0109014 Energy gradient (hartree/bohr), no BSSE: G(2) ATOM# FRG# Z E'X E'Y E'Z 1 1 8.0 0.044480244 -0.005097978 0.037750867 2 1 1.0 -0.007883987 -0.000253585 -0.035862318 3 1 1.0 -0.040978875 0.000161212 0.002153146 4 2 8.0 -0.000924035 0.022011034 -0.054000781 5 2 1.0 0.020357205 -0.029766590 0.018812018 6 2 1.0 -0.012047822 0.006730940 0.034355043 7 3 8.0 -0.047426135 -0.031597937 -0.012980358 8 3 1.0 0.020117880 0.031275098 -0.017424760 9 3 1.0 0.024305525 0.006537806 0.027197142 (2) MAXIMUM GRADIENT = 0.0540008 RMS GRADIENT = 0.0267805 ONE ELECTRON ENERGY = -478.4634683547 TWO ELECTRON ENERGY = 170.3494039822 NUCLEAR REPULSION ENERGY = 83.2034519654 ----------------------- TOTAL ENERGY = -224.9106124071 ELECTRON-ELECTRON POTENTIAL ENERGY = 170.3494039822 NUCLEUS-ELECTRON POTENTIAL ENERGY = -702.3482975503 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 83.2034519654 ----------------------- TOTAL POTENTIAL ENERGY = -448.7954416027 TOTAL KINETIC ENERGY = 223.8848291956 VIRIAL RATIO (V/T) = 2.0045817451 Done with FMO properties. STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.54% STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 1.6 SECONDS, CPU UTILIZATION IS 26.54% Total timing statistics in pairs (CPU,wall) for each rank, sec Rank total SCF corr DFT CPHF EFP solv ESP geom ------------------------------------------------------------------------------- 1 0.4 0.1 0.0 0.0 0.0 0.0 0.0 0.1 0.0 1 1.6 0.8 0.0 0.0 0.0 0.0 0.0 0.3 0.0 averaged 0.4 0.1 0.0 0.0 0.0 0.0 0.0 0.1 0.0 averaged 1.6 0.8 0.0 0.0 0.0 0.0 0.0 0.3 0.0 FMO timing statistics in pairs (CPU,wall) for each rank, sec Rank FMOini FMOscf1 FMOdm1 FMOsyn1 FMOscf2 FMOes2 FMOsyn2 FMOscf3 FMOsyn3 ------------------------------------------------------------------------------- 1 0.0 0.2 0.0 0.0 0.2 0.0 0.0 0.0 0.0 1 0.1 1.1 0.0 0.0 0.4 0.0 0.0 0.0 0.0 averaged 0.0 0.2 0.0 0.0 0.2 0.0 0.0 0.0 0.0 averaged 0.1 1.1 0.0 0.0 0.4 0.0 0.0 0.0 0.0 580000 WORDS OF DYNAMIC MEMORY USED EXECUTION OF GAMESS TERMINATED NORMALLY Thu Jun 20 13:30:05 2013 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server. ---------------------------------------- CPU timing information for all processes ======================================== 0: 0.263 + 0.178 = 0.442 ---------------------------------------- ddikick.x: exited gracefully. unset echo ----- accounting info ----- Files used on the master node PaulDirac were: -rw-r--r-- 1 nikita 33190 Jun 20 13:30 /mnt/disk2/nikita/scr/exam37.dat -rw-r--r-- 1 nikita 1387 Jun 20 13:30 /mnt/disk2/nikita/scr/exam37.F05 -rw-r--r-- 1 nikita 180016 Jun 20 13:30 /mnt/disk2/nikita/scr/exam37.F08 -rw-r--r-- 1 nikita 65440 Jun 20 13:30 /mnt/disk2/nikita/scr/exam37.F10 -rw-r--r-- 1 nikita 114688 Jun 20 13:30 /mnt/disk2/nikita/scr/exam37.F40 ls: No match. ls: No match. ls: No match. Thu Jun 20 13:30:08 EDT 2013 0.264u 0.139s 0:05.02 7.7% 0+0k 0+0io 0pf+0w