----- GAMESS execution script -----
This job is running on host angstrom.scl.ameslab.gov
under operating system Darwin at Mon May 15 16:01:45 CDT 2006
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem   1K-blocks     Used     Avail Capacity  Mounted on
/dev/disk0s9 156277884 40991384 115030500    26%    /
cp e10.inp .//e10.F05
unset echo
setenv ERICFMT .//ericfmt.dat
setenv MCPPATH .//mcpdata
setenv EXTBAS /dev/null
setenv IRCDATA .//e10.irc
setenv INPUT .//e10.F05
setenv PUNCH .//e10.dat
setenv AOINTS .//e10.F08
setenv MOINTS .//e10.F09
setenv DICTNRY .//e10.F10
setenv DRTFILE .//e10.F11
setenv CIVECTR .//e10.F12
setenv CASINTS .//e10.F13
setenv CIINTS .//e10.F14
setenv WORK15 .//e10.F15
setenv WORK16 .//e10.F16
setenv CSFSAVE .//e10.F17
setenv FOCKDER .//e10.F18
setenv WORK19 .//e10.F19
setenv DASORT .//e10.F20
setenv DFTINTS .//e10.F21
setenv DFTGRID .//e10.F22
setenv JKFILE .//e10.F23
setenv ORDINT .//e10.F24
setenv EFPIND .//e10.F25
setenv PCMDATA .//e10.F26
setenv PCMINTS .//e10.F27
setenv SVPWRK1 .//e10.F26
setenv SVPWRK2 .//e10.F27
setenv MLTPL .//e10.F28
setenv MLTPLT .//e10.F29
setenv DAFL30 .//e10.F30
setenv SOINTX .//e10.F31
setenv SOINTY .//e10.F32
setenv SOINTZ .//e10.F33
setenv SORESC .//e10.F34
setenv SIMEN .//e10.simen
setenv SIMCOR .//e10.simcor
setenv GCILIST .//e10.F37
setenv HESSIAN .//e10.F38
setenv SOCCDAT .//e10.F40
setenv AABB41 .//e10.F41
setenv BBAA42 .//e10.F42
setenv BBBB43 .//e10.F43
setenv MCQD50 .//e10.F50
setenv MCQD51 .//e10.F51
setenv MCQD52 .//e10.F52
setenv MCQD53 .//e10.F53
setenv MCQD54 .//e10.F54
setenv MCQD55 .//e10.F55
setenv MCQD56 .//e10.F56
setenv MCQD57 .//e10.F57
setenv MCQD58 .//e10.F58
setenv MCQD59 .//e10.F59
setenv MCQD60 .//e10.F60
setenv MCQD61 .//e10.F61
setenv MCQD62 .//e10.F62
setenv MCQD63 .//e10.F63
setenv MCQD64 .//e10.F64
setenv NMRINT1 .//e10.F61
setenv NMRINT2 .//e10.F62
setenv NMRINT3 .//e10.F63
setenv NMRINT4 .//e10.F64
setenv NMRINT5 .//e10.F65
setenv NMRINT6 .//e10.F66
setenv DCPHFH2 .//e10.F67
setenv DCPHF21 .//e10.F68
setenv GVVPT .//e10.F69
unset echo
.//ddikick.x .//gamess.Feb222006R2.G5.x e10 -ddi 1 1 localhost:cpus=1 -scr ./

 Distributed Data Interface kickoff program.
 Initiating 1 compute processes on 1 nodes to run the following command:
 .//gamess.Feb222006R2.G5.x e10 

          ******************************************************
          *         GAMESS VERSION = 22 FEB 2006 (R2)          *
          *             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)        *
          *******************  APPLE 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, ROB BELL,
     PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN,
     CHEOL HO CHOI, PAUL DAY, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
     MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, TAKESHI NAGATA,
     HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK, JIM SHOEMAKER,
     LYUDMILA SLIPCHENKO, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB.

     ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
     IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
          NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
          KIYOSHI YAGI
     UNIVERSITY OF SOUTHERN DENMARK: FRANK JENSEN
     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
     UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
     MIE UNIVERSITY: HIROAKI UMEDA
     MICHIGAN STATE UNIVERSITY:
          KAROL KOWALSKI, MARTA WLOCH, 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 AND SHIGERU NAGASE
     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
 EXECUTION OF GAMESS BEGUN Mon May 15 16:01:46 2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD>! EXAM 10.                                                                      
 INPUT CARD>!   This run duplicates the first column of table 6 in                          
 INPUT CARD>!   Y.Yamaguchi, M.Frisch, J.Gaw, H.F.Schaefer, and                             
 INPUT CARD>!   J.S.Binkley   J.Chem. Phys. 1986, 84, 2262-2278.                            
 INPUT CARD>!                                                                               
 INPUT CARD>!   FINAL energy at the VIB 0 geometry is -74.9659012171.                       
 INPUT CARD>!                                                                               
 INPUT CARD>!   If run with METHOD=ANALYTIC,                                                
 INPUT CARD>!   the FREQuencies are 2170.04, 4140.00, and 4391.07                           
 INPUT CARD>!   the INTENSities are 0.17128, 1.04807, and 0.70926                           
 INPUT CARD>!   the mean POLARIZABILITY is 0.40079                                          
 INPUT CARD>!                                                                               
 INPUT CARD>!   If run with METHOD=NUMERIC, NVIB=2,                                         
 INPUT CARD>!   the FREQuencies are 2170.14, 4140.18, and 4391.12                           
 INPUT CARD>!   the INTENSities are 0.17169, 1.04703, and 0.70909                           
 INPUT CARD>!                                                                               
 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=HESSIAN UNITS=BOHR NZVAR=3 $END                      
 INPUT CARD> $SYSTEM TIMLIM=1 $END                                                          
 INPUT CARD> $FORCE  METHOD=ANALYTIC   $END                                                 
 INPUT CARD> $CPHF   POLAR=.TRUE. $END                                                      
 INPUT CARD> $BASIS  GBASIS=STO NGAUSS=3 $END                                               
 INPUT CARD> $DATA                                                                          
 INPUT CARD>Water at the RHF/STO-3G equilibrium geometry                                    
 INPUT CARD>CNV      2                                                                      
 INPUT CARD>                                                                                
 INPUT CARD>OXYGEN       8.   0.0   0.0            0.0702816679                             
 INPUT CARD>HYDROGEN     1.   0.0   1.4325665478  -1.1312080153                             
 INPUT CARD> $END                                                                           
 INPUT CARD> $ZMAT   IZMAT(1)=1,1,2,   1,1,3,   2,2,1,3  $END                               
 INPUT CARD> $GUESS  GUESS=HUCKEL   $END                                                    

 ..... DONE SETTING UP THE RUN .....
    1000000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=STO          IGAUSS=       3      POLAR=NONE    
     NDFUNC=       0     NFFUNC=       0     DIFFSP=       F
     NPFUNC=       0      DIFFS=       F


     RUN TITLE
     ---------
 Water at the RHF/STO-3G equilibrium geometry                                    

 THE POINT GROUP OF THE MOLECULE IS CNV     
 THE ORDER OF THE PRINCIPAL AXIS IS     2

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 OXYGEN      8.0      .0000000000         .0000000000         .0702816679
 HYDROGEN    1.0      .0000000000       -1.4325665478       -1.1312080153
 HYDROGEN    1.0      .0000000000        1.4325665478       -1.1312080153

          INTERNUCLEAR DISTANCES (ANGS.)
          ------------------------------

                    OXYGEN         HYDROGEN       HYDROGEN  

  1  OXYGEN           .0000000       .9894093 *     .9894093 *  
  2  HYDROGEN         .9894093 *     .0000000      1.5161633 *  
  3  HYDROGEN         .9894093 *    1.5161633 *     .0000000    

  * ... LESS THAN  3.000


     ATOMIC BASIS SET
     ----------------
 THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
 THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 OXYGEN    

      1   S       1           130.7093214     .154328967295
      1   S       2            23.8088661     .535328142282
      1   S       3             6.4436083     .444634542185

      2   L       4             5.0331513    -.099967229187     .155916274999
      2   L       5             1.1695961     .399512826089     .607683718598
      2   L       6              .3803890     .700115468880     .391957393099

 HYDROGEN  

      4   S       7             3.4252509     .154328967295
      4   S       8              .6239137     .535328142282
      4   S       9              .1688554     .444634542185

 TOTAL NUMBER OF BASIS SET SHELLS             =    4
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =    7
 NUMBER OF ELECTRONS                          =   10
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =    5
 NUMBER OF OCCUPIED ORBITALS (BETA )          =    5
 TOTAL NUMBER OF ATOMS                        =    3
 THE NUCLEAR REPULSION ENERGY IS        8.9064898741

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=HESSIAN      EXETYP=RUN     
 MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
 MULT  =       1     ICHARG=       0     NZVAR =       3     COORD =UNIQUE  
 PP    =NONE         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
 ISPHER=      -1     NOSYM =       0     MAXIT =      30     UNITS =BOHR    
 PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
 NPRINT=       7     IREST =       0     GEOM  =INPUT   
 NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
 INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06

     $SYSTEM OPTIONS
     ---------------
  REPLICATED MEMORY=     1000000 WORDS (ON EVERY NODE).
 DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
 MEMDDI DISTRIBUTED OVER   1 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=           1.00 MINUTES, OR      .00 DAYS.
 PARALL= F  BALTYP=  NXTVAL  KDIAG=    0  COREFL= F

          ----------------
          PROPERTIES INPUT
          ----------------

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0
          EXTRAPOLATION IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=   1   7   2   1

     -------------------------------
     INTEGRAL TRANSFORMATION OPTIONS
     -------------------------------
     NWORD  =       0     CUTOFF = 1.0E-09
     MPTRAN =       0     DIRTRF =       F
     AOINTS =DUP     

          ----------------------
          INTEGRAL INPUT OPTIONS
          ----------------------
 NOPK  =       1 NORDER=       0 SCHWRZ=       F

     ------------------------------------------
     THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1  =    4     A2  =    0     B1  =    1     B2  =    2

 ..... DONE SETTING UP THE RUN .....
 STEP CPU TIME =      .03 TOTAL CPU TIME =         .0 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

     ---------------------------------
     HESSIAN MATRIX CONTROL PARAMETERS
     ---------------------------------
     METHOD=ANALYTIC   NVIB  =       1   VIBSIZ=  .01000
     RDHESS=       F   PURIFY=       F   PRTIFC=       F
     VIBANL=       T   DECOMP=       F   PROJCT=       F
     SCLFAC= 1.00000   PRTSCN=       F   NPRT  =       0
     PULCOR=       F   NPUN  =       0   REDOVB=       T
     THERMOCHEMISTRY WILL BE PRINTED FOR    1 TEMPERATURES:
      298.15000

   --- ENCODED Z MATRIX ---
 COORD  TYPE   I   J   K   L   M   N
    1      1    1   2
    2      1    1   3
    3      2    2   1   3

 THE DETERMINANT OF THE G MATRIX IS 10**(    -1)


                     --------------------
                     INTERNAL COORDINATES
                     --------------------

                 - - ATOMS - -         COORDINATE      COORDINATE
 NO.   TYPE    I  J  K  L  M  N        (BOHR,RAD)       (ANG,DEG)
 ----------------------------------------------------------------
   1 STRETCH   1  2                     1.8697124        .9894093
   2 STRETCH   1  3                     1.8697124        .9894093
   3 BEND      2  1  3                  1.7458016     100.0270607

     ------------------------------
     CPHF RESPONSE SOLUTION OPTIONS
     ------------------------------
     POLAR  =       T     NWORD  =       0
     CPHF   =AO      

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =      .01 TOTAL CPU TIME =         .0 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

          -------------
          GUESS OPTIONS
          -------------
          GUESS =HUCKEL            NORB  =       0          NORDER=       0
          MIX   =       F          PRTMO =       F          PUNMO =       F
          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
          SYMDEN=       F          PURIFY=       F

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES      2569 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
     5 ORBITALS ARE OCCUPIED (    1 CORE ORBITALS).
     2=A1       3=B2       4=A1       5=B1       6=B2       7=A1  
 ...... END OF INITIAL ORBITAL SELECTION ......
 STEP CPU TIME =      .01 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

                    ----------------------
                    AO INTEGRAL TECHNOLOGY
                    ----------------------
     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).

          --------------------
          2 ELECTRON INTEGRALS
          --------------------

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING   15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   89366 WORDS OF MEMORY.
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =   34
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 141
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =      .05 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------

     NUCLEAR ENERGY =         8.9064898741
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=F
     DENSITY MATRIX CONV=  1.00E-05
     MEMORY REQUIRED FOR RHF STEP=     30441 WORDS.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE    DIIS ERROR
   1  0  0      -74.7936151096   -74.7936151096    .595010038    .000000000
   2  1  0      -74.9519661838     -.1583510742    .180249713    .000000000
   3  2  0      -74.9644558679     -.0124896841    .057135873    .000000000
   4  3  0      -74.9656991771     -.0012433092    .018960604    .000000000
   5  0  0      -74.9658666449     -.0001674678    .010837158    .000000000
   6  1  0      -74.9658995794     -.0000329345    .001110439    .000000000
   7  2  0      -74.9659009604     -.0000013810    .000470165    .000000000
   8  3  0      -74.9659011704     -.0000002100    .000208693    .000000000
   9  4  0      -74.9659012081     -.0000000377    .000093699    .000000000
  10  5  0      -74.9659012153     -.0000000072    .000041704    .000000000
  11  6  0      -74.9659012167     -.0000000014    .000018538    .000000000
  12  7  0      -74.9659012170     -.0000000003    .000008228    .000000000
  13  8  0      -74.9659012171     -.0000000001    .000003650    .000000000

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=        .0 SECONDS (        .0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=        .0 SECONDS (        .0 SEC/ITER)

 FINAL RHF ENERGY IS      -74.9659012171 AFTER  13 ITERATIONS

          ------------
          EIGENVECTORS
          ------------

                      1          2          3          4          5
                  -20.2516    -1.2575     -.5939     -.4597     -.3926
                     A1         A1         B2         A1         B1  
    1  O  1  S     .994216   -.233766    .000000   -.104036    .000000
    2  O  1  S     .025847    .844449    .000000    .538166    .000000
    3  O  1  X     .000000    .000000    .000000    .000000   1.000000
    4  O  1  Y     .000000    .000000    .612695    .000000    .000000
    5  O  1  Z    -.004164   -.122838    .000000    .755878    .000000
    6  H  2  S    -.005584    .155595   -.449222   -.295101    .000000
    7  H  3  S    -.005584    .155595    .449222   -.295101    .000000

                      6          7
                     .5818      .6927
                     A1         B2  
    1  O  1  S    -.125820    .000000
    2  O  1  S     .820146    .000000
    3  O  1  X     .000000    .000000
    4  O  1  Y     .000000    .959804
    5  O  1  Z    -.763550    .000000
    6  H  2  S    -.769165    .814647
    7  H  3  S    -.769165   -.814647
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =      .02 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

     ----------------------------------------------------------------
     PROPERTY VALUES FOR THE RHF   SELF-CONSISTENT FIELD WAVEFUNCTION
     ----------------------------------------------------------------

          -----------------
          ENERGY COMPONENTS
          -----------------

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -121.8341277873
                TWO ELECTRON ENERGY =      37.9617366961
           NUCLEAR REPULSION ENERGY =       8.9064898741
                                      ------------------
                       TOTAL ENERGY =     -74.9659012171

 ELECTRON-ELECTRON POTENTIAL ENERGY =      37.9617366961
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -196.3527364179
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =       8.9064898741
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -149.4845098477
               TOTAL KINETIC ENERGY =      74.5186086307
                 VIRIAL RATIO (V/T) =       2.0060024280

  ...... PI ENERGY ANALYSIS ......

 ENERGY ANALYSIS:
            FOCK ENERGY=    -45.9106535679
          BARE H ENERGY=   -121.8341277873
     ELECTRONIC ENERGY =    -83.8723906776
         KINETIC ENERGY=     74.5186086307
          N-N REPULSION=      8.9064898741
           TOTAL ENERGY=    -74.9659008034
        SIGMA PART(1+2)=    -76.0490472157
               (K,V1,2)=     69.4611461786   -176.4338204462     30.9236270519
           PI PART(1+2)=     -7.8233434618
               (K,V1,2)=      5.0574624520    -19.9189159717      7.0381100578
  SIGMA SKELETON, ERROR=    -67.1425573416       .0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

          ---------------------------------------
          MULLIKEN AND LOWDIN POPULATION ANALYSES
          ---------------------------------------

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             2.001239   1.628810   1.073058   1.627424   2.000000
    2             -.000620    .185595    .463471    .186288    .000000
    3             -.000620    .185595    .463471    .186288    .000000

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  O  1  S      1.99784     1.99629
              2  O  1  S      1.84893     1.71139
              3  O  1  X      2.00000     2.00000
              4  O  1  Y      1.07306     1.10075
              5  O  1  Z      1.41071     1.42312
              6  H  2  S       .83473      .88422
              7  H  3  S       .83473      .88422

          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

             1           2           3

    1    7.8227660
    2     .2538822    .6262529
    3     .2538822   -.0454003    .6262529

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 OXYGEN        8.330530    -.330530         8.231553    -.231553
    2 HYDROGEN       .834735     .165265          .884224     .115776
    3 HYDROGEN       .834735     .165265          .884224     .115776

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD= .050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2   .989   .964        1   3   .989   .964

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 OXYGEN            1.928       1.928        .000
    2 HYDROGEN           .973        .973        .000
    3 HYDROGEN           .973        .973        .000

          ---------------------
          ELECTROSTATIC MOMENTS
          ---------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                  .000000     .000000    -.064183         .00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
      .000000     .000000   -1.709222    1.709222
 ...... END OF PROPERTY EVALUATION ......
 STEP CPU TIME =      .03 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

 REGENERATING AO INTEGRAL LIST IN C1 POINT GROUP FOR AO-DRIVEN CPHF

          --------------------
          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.
 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 =  109
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =                 228
          1 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 STEP CPU TIME =      .00 TOTAL CPU TIME =         .1 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

     ---------------------------------------------
     1ST AND 2ND INTEGRAL DERIVATIVE CONTRIBUTIONS
     ---------------------------------------------
 ...... END OF 1-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME =      .01 TOTAL CPU TIME =         .2 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

     ----------------------------------------------
     TWO ELECTRON INTEGRAL DERIVATIVE CONTRIBUTIONS
     ----------------------------------------------

       7909 WORDS REQUIRED,   1000000 WORDS AVAILABLE
 THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED          0/         0 BLOCKS.
 THE NUMBER OF DERIVATIVE INTEGRAL BLOCKS COMPUTED WAS        27
 STEP CPU TIME =      .02 TOTAL CPU TIME =         .2 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%
 ...... END OF 2-ELECTRON GRAD+HESS+FOCKDER ......
 STEP CPU TIME =      .00 TOTAL CPU TIME =         .2 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

     -------------------------------------------
     COUPLED-PERTURBED CLOSED SHELL HARTREE-FOCK
     -------------------------------------------
 THE CPHF HAS      10 INDEPENDENT ORBITAL ROTATIONS.
 SOLVING FOR    6 NUCLEAR RESPONSES AND 3 ELECTRIC FIELD RESPONSES
           -FA- WILL USE       583 WORDS,
           -TA- WILL USE      1127 WORDS,
          -FCK- WILL USE     31286 WORDS,
 -WXY- AND -YA- WILL USE     31347 WORDS,
               THERE ARE   1000000 WORDS OF REPLICATED MEMORY AVAILABLE.
        TIME FOR -FA-   =         .000
        TIME FOR -TA-   =         .000
        TIME FOR -FCK-  =         .000
 PRECONDITIONED CONJUGATE GRADIENT SOLVER     CONV. TOLERANCE=5.00E-05
 ITER    RESPONSE ERROR        IMPROVED
   1       4.97702E-01             9
   2       6.92841E-02             9
   3       1.01931E-02             7
   4       1.22497E-03             6
   5       2.65792E-04             5
   6       3.58107E-05             2
 THE CPHF HAS CONVERGED AFTER  6 ITERATIONS.
 IT REQUIRED    38 FOCK-LIKE BUILDS TO FIND THE   9 SYMMETRY UNIQUE RESPONSES.
        TIME FOR -YA-   =         .010
 ...... DONE WITH CPHF CONTRIBUTIONS ......
 STEP CPU TIME =      .01 TOTAL CPU TIME =         .2 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%

          ---------------
          ENERGY GRADIENT
          ---------------

      ATOM                 E'X               E'Y               E'Z 
    1 OXYGEN            .000000000        .000000000        .000000021
    2 HYDROGEN          .000000000       -.000000252       -.000000010
    3 HYDROGEN          .000000000        .000000252       -.000000010

          -------------------------------
          CARTESIAN FORCE CONSTANT MATRIX
          -------------------------------

                                   1                          2
                               OXYGEN                     HYDROGEN  
                          X        Y        Z        X        Y        Z
  1   OXYGEN       X -.000001  .000000  .000000  .000001  .000000  .000000
                   Y  .000000  .803953  .000000  .000000 -.401977 -.337137
                   Z  .000000  .000000  .634898  .000000 -.216312 -.317449
  2   HYDROGEN     X  .000001  .000000  .000000  .000000  .000000  .000000
                   Y  .000000 -.401977 -.216312  .000000  .438912  .276725
                   Z  .000000 -.337137 -.317449  .000000  .276725  .300103
  3   HYDROGEN     X  .000001  .000000  .000000 -.000001  .000000  .000000
                   Y  .000000 -.401977  .216312  .000000 -.036936  .060413
                   Z  .000000  .337137 -.317449  .000000 -.060413  .017347

                                   3
                               HYDROGEN  
                          X        Y        Z
  3   HYDROGEN     X  .000000  .000000  .000000
                   Y  .000000  .438912 -.276725
                   Z  .000000 -.276725  .300103

          ------------------------------------------
          ALPHA POLARIZABILITY TENSOR (ANGSTROMS**3)
          ------------------------------------------

                       X              Y              Z
          X          .00594
          Y          .00000         .81621
          Z          .00000         .00000         .38023

          MEAN ALPHA POLARIZABILITY =          .40079

          ------------------------          ----------------
          DIPOLE DERIVATIVE TENSOR          (DEBYE/ANGSTROM)
          ------------------------          ----------------

        ATOM                 MU-X           MU-Y           MU-Z
     OXYGEN     D/DX    -2.688299613     .000000000     .000000000
                D/DY      .000000000    -.149612845     .000000000
                D/DZ      .000000000     .000000000     .401214015
     HYDROGEN   D/DX     1.344149806     .000000000     .000000000
                D/DY      .000000000     .074820421    -.754407241
                D/DZ      .000000000   -1.064572278    -.200610985
     HYDROGEN   D/DX     1.344149806     .000000000     .000000000
                D/DY      .000000000     .074820421     .754407241
                D/DZ      .000000000    1.064572278    -.200610985

          --------------------------------------------------------
          NORMAL COORDINATE ANALYSIS IN THE HARMONIC APPROXIMATION
          --------------------------------------------------------

          ATOMIC WEIGHTS (AMU)

    1     OXYGEN           15.99491
    2     HYDROGEN          1.00782
    3     HYDROGEN          1.00782

 MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.

     FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2,
     REDUCED MASSES IN AMU.

                          1           2           3           4           5
       FREQUENCY:         3.97         .99         .00         .00        1.36  
    REDUCED MASS:      1.12589     1.64016     6.00352     6.00353     1.96424
    IR INTENSITY:      4.03725      .53431      .00000      .00000     1.01797

  1   OXYGEN       X  -.08364742   .00000000   .00001503   .23563318   .00000000
                   Y   .00000000   .16038806   .00000000   .00000000   .18024693
                   Z   .00000000   .00000000   .23563315  -.00001503   .00000000
  2   HYDROGEN     X   .66377332   .00000000   .00001503   .23563288   .00000000
                   Y   .00000000   .43229537  -.00000004   .00000000  -.19506879
                   Z   .00000000  -.32420173   .23563319  -.00001503   .44749799
  3   HYDROGEN     X   .66377332   .00000000   .00001503   .23563288   .00000000
                   Y   .00000000   .43229537   .00000004   .00000000  -.19506879
                   Z   .00000000   .32420173   .23563319  -.00001503  -.44749799

 TRANS. SAYVETZ    X   .00000171   .00000000   .00027078  4.24388500   .00000000
                   Y   .00000000  3.43674869   .00000000   .00000000  2.48984306
                   Z   .00000000   .00000000  4.24388500  -.00027078   .00000000
               TOTAL   .00000171  3.43674869  4.24388501  4.24388501  2.48984306

   ROT. SAYVETZ    X   .00000000  1.52095402   .00000000   .00000000 -2.09938402
                   Y -1.60751450   .00000000   .00000000   .00000065   .00000000
                   Z   .00000000   .00000000   .00000000   .00000000   .00000000
               TOTAL  1.60751450  1.52095402   .00000000   .00000065  2.09938402

                          6           7           8           9
       FREQUENCY:         3.53     2170.04     4140.00     4391.07  
    REDUCED MASS:      1.00782     1.07849     1.04909     1.07736
    IR INTENSITY:       .00000      .17128     1.04807      .70926

  1   OXYGEN       X   .00000000   .00000000   .00000000   .00000000
                   Y   .00000000   .00000000   .00000000  -.06562472
                   Z   .00000000  -.06612198   .05123274   .00000000
  2   HYDROGEN     X  -.70435636   .00000000   .00000000   .00000000
                   Y   .00000000  -.43140678  -.55678188   .52075595
                   Z   .00000000   .52470158  -.40655028   .43675698
  3   HYDROGEN     X   .70435636   .00000000   .00000000   .00000000
                   Y   .00000000   .43140678   .55678188   .52075595
                   Z   .00000000   .52470158  -.40655028  -.43675698

 TRANS. SAYVETZ    X   .00000000   .00000000   .00000000   .00000000
                   Y   .00000000   .00000000   .00000000   .00000023
                   Z   .00000000  -.00000037  -.00000002   .00000000
               TOTAL   .00000000   .00000037   .00000002   .00000023

   ROT. SAYVETZ    X   .00000000   .00000000   .00000000  -.00000111
                   Y   .00000000   .00000000   .00000000   .00000000
                   Z -2.03386614   .00000000   .00000000   .00000000
               TOTAL  2.03386614   .00000000   .00000000   .00000111

 REFERENCE ON SAYVETZ CONDITIONS - A. SAYVETZ, J.CHEM.PHYS., 7, 383-389(1939).

 NOTE - THE MODES J,K ARE ORTHONORMALIZED ACCORDING TO
 SUM ON I   M(I) * (X(I,J)*X(I,K) + Y(I,J)*Y(I,K) + Z(I,J)*Z(I,K)) = DELTA(J,K)

     -------------------------------
     THERMOCHEMISTRY AT T=  298.15 K
     -------------------------------

 USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
 P=  1.01325E+05 PASCAL.
 ALL FREQUENCIES ARE SCALED BY   1.00000
 THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
      2.58410     4.13661     6.72071
 THE ROTATIONAL SYMMETRY NUMBER IS  2.0
 THE ROTATIONAL CONSTANTS ARE (IN GHZ)
    697.76179   435.88532   268.28818
 THE HARMONIC ZERO POINT ENERGY IS (SCALED BY   1.000)
         .024379 HARTREE/MOLECULE     5350.558113 CM**-1/MOLECULE 
       15.298029 KCAL/MOL               64.006952 KJ/MOL

               Q               LN Q
 ELEC.     1.00000E+00        .000000
 TRANS.    3.00431E+06      14.915558
 ROT.      4.79729E+01       3.870637
 VIB.      1.00003E+00        .000028
 TOT.      1.44130E+08      18.786224

              E         H         G         CV        CP        S
           KJ/MOL    KJ/MOL    KJ/MOL   J/MOL-K   J/MOL-K   J/MOL-K
 ELEC.       .000      .000      .000      .000      .000      .000
 TRANS.     3.718     6.197   -36.975    12.472    20.786   144.800
 ROT.       3.718     3.718    -9.595    12.472    12.472    44.654
 VIB.      64.008    64.008    64.007      .026      .026      .003
 TOTAL     71.445    73.923    17.437    24.969    33.283   189.456

              E         H         G         CV        CP        S
         KCAL/MOL  KCAL/MOL  KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
 ELEC.       .000      .000      .000      .000      .000      .000
 TRANS.      .889     1.481    -8.837     2.981     4.968    34.608
 ROT.        .889      .889    -2.293     2.981     2.981    10.672
 VIB.      15.298    15.298    15.298      .006      .006      .001
 TOTAL     17.076    17.668     4.168     5.968     7.955    45.281
 ......END OF NORMAL COORDINATE ANALYSIS......
 STEP CPU TIME =      .00 TOTAL CPU TIME =         .2 (     .0 MIN)
 TOTAL WALL CLOCK TIME=         .0 SECONDS, CPU UTILIZATION IS 100.00%
 440000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Mon May 15 16:01:46 2006
 DDI: 920 bytes (0.0 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 0.105577 + 0.105797 = 0.211374
 1: 0.001824 + 0.009217 = 0.011041
 ----------------------------------------
 ddikick.x: exited gracefully.
unset echo
----- accounting info -----
Mon May 15 16:01:49 CDT 2006
Files used on the master node angstrom.scl.ameslab.gov were:
-rw-r--r--   1 brett  scl      993 May 15 16:01 .//e10.F05
-rw-r--r--   1 brett  scl   180012 May 15 16:01 .//e10.F08
-rw-r--r--   1 brett  scl  1570560 May 15 16:01 .//e10.F10
-rw-r--r--   1 brett  scl     2088 May 15 16:01 .//e10.F18
-rw-r--r--   1 brett  scl     5800 May 15 16:01 .//e10.dat
-rw-r--r--   1 brett  scl      993 May 15 16:01 .//e10.inp
-rw-r--r--   1 brett  scl    36615 May 15 16:01 .//e10.log
0.056u 0.177s 0:04.24 5.1%	0+0k 0+8io 0pf+0w
