Output from the Test Job

1         ******************************************************
          *            GAMESS VERSION =  6 JUN 1999            *
          *             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)        *
          *******Intel x86 (Win32,Linux,OS/2,DOS) VERSION*******
          * PC GAMESS version 7.0 (Dragon), build number 3742  *
          *   Compiled on    Wednesday, 11-01-2006, 08:30:26   *
          *      Intel specific optimization, bug fixes,       *
          *    code changes, and additional functionality -    *
          *  copyright (c) 1994, 2006 by  Alex A. Granovsky,   *
          *        Laboratory of Chemical Cybernetics,         *
          *      Moscow State University, Moscow, Russia.      *
          *   Some parts of this program include code due to   *
          * work of Jim Kress, Peter Burger, and Robert Ponec. *
          ******************************************************
          *                   PC GAMESS URLs:                  *
          * http://classic.chem.msu.su/gran/gamess/index.html  *
          * http://quantum-2.chem.msu.ru/gran/gamess/index.html*
          *          E-mail: gran@classic.chem.msu.su          *
          *   This program may not be redistributed without    *
          * the specific, written permission of its developers.*
          ******************************************************


 AMD x86-64 / Win32  PC GAMESS version running under Windows NT
 Running on AMD CPU  :  CPU Generation 15, Family 15, Model 47, Stepping  0
 CPU Brand String    :  AMD Athlon(tm) 64 Processor 3200+               
 CPU Features        :  CMOV, MMX, SSE, SSE2, SSE3, AMD64                 
 Data cache size     :  L1 64 KB, L2  512 KB
 Operating System successfully passed SSE support test.


 PARALLEL VERSION (UNIFIED) RUNNING SEQUENTIALLY ON SINGLE NODE

 EXECUTION OF GAMESS BEGUN 20:05:42 LT  28-JAN-2006

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD> $contrl scftyp=RHF runtyp=ENERGY mplevl=2 units=ANGS icharg=0 mult=1 $end      
 INPUT CARD> $system timlim=30 memory=500000 $end                                           
 INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 nffunc=0 npfunc=1 diffsp=.TRUE. $end       
 INPUT CARD> $guess guess=huckel $end                                                       
 INPUT CARD> $data                                                                          
 INPUT CARD>Water MP2/6-31+G(d,p) single point energy calculation                           
 INPUT CARD>CNv 2                                                                           
 INPUT CARD>                                                                                
 INPUT CARD>O  8.0  0.00000000       0.00000000       0.11761300                            
 INPUT CARD>H  1.0  0.00000000       0.75734800      -0.47045000                            
 INPUT CARD> $end                                                                           
     500000 WORDS OF MEMORY AVAILABLE

     BASIS OPTIONS
     -------------
     GBASIS=N31          IGAUSS=       6      POLAR=POPLE   
     NDFUNC=       1     NFFUNC=       0     DIFFSP=       T
     NPFUNC=       1      DIFFS=       F


     RUN TITLE
     ---------
 Water MP2/6-31+G(d,p) single point energy calculation                           

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

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 O           8.0     0.0000000000        0.0000000000        0.2222563426
 H           1.0     0.0000000000       -1.4311801973       -0.8890215909
 H           1.0     0.0000000000        1.4311801973       -0.8890215909

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

                    O              H              H         

  1  O               0.0000000      0.9588504 *    0.9588504 *  
  2  H               0.9588504 *    0.0000000      1.5146960 *  
  3  H               0.9588504 *    1.5146960 *    0.0000000    

  * ... LESS THAN  3.000


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

 SHELL TYPE PRIM    EXPONENT          CONTRACTION COEFFICIENTS

 O         

   1   S    1    5484.671660    0.831724 (  0.001831) 
   1   S    2     825.234946    1.530816 (  0.013950) 
   1   S    3     188.046958    2.477149 (  0.068445) 
   1   S    4      52.964500    3.256281 (  0.232714) 
   1   S    5      16.897570    2.792893 (  0.470193) 
   1   S    6       5.799635    0.954938 (  0.358521) 

   2   L    7      15.539616   -0.617934 ( -0.110778)     3.116944 (  0.070874) 
   2   L    8       3.599934   -0.275721 ( -0.148026)     2.401438 (  0.339753) 
   2   L    9       1.013762    0.814208 (  1.130767)     1.054360 (  0.727159) 

   3   L   10       0.270006    0.266956 (  1.000000)     0.277432 (  1.000000) 

   4   L   11       0.084500    0.111700 (  1.000000)     0.064940 (  1.000000) 

   5   D   12       0.800000    1.113825 (  1.000000) 

 H         

   9   S   13      18.731137    0.214935 (  0.033495) 
   9   S   14       2.825394    0.364571 (  0.234727) 
   9   S   15       0.640122    0.415051 (  0.813757) 

  10   S   16       0.161278    0.181381 (  1.000000) 

  11   P   17       1.100000    1.605761 (  1.000000) 

 TOTAL NUMBER OF SHELLS              =   11
 TOTAL NUMBER OF BASIS FUNCTIONS     =   29
 NUMBER OF ELECTRONS                 =   10
 CHARGE OF MOLECULE                  =    0
 STATE MULTIPLICITY                  =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA) =    5
 NUMBER OF OCCUPIED ORBITALS (BETA ) =    5
 TOTAL NUMBER OF ATOMS               =    3
 THE NUCLEAR REPULSION ENERGY IS        9.1795570175

     $CONTRL OPTIONS
     ---------------
     SCFTYP=RHF          RUNTYP=ENERGY       EXETYP=RUN     
     MPLEVL=       2     LOCAL =NONE         UNITS =ANGS    
     MULT  =       1     ICHARG=       0     MAXIT =      30
     NPRINT=       7     IREST =       0     COORD =UNIQUE  
     ECP   =NONE         NORMF =       0     NORMP =       0
     ITOL  =      20     ICUT  =       9     NZVAR =       0
     NOSYM =       0     INTTYP=POPLE        GEOM  =INPUT   
     PLTORB=       F     MOLPLT=       F     RPAC  =       F
     AIMPAC=       F     FRIEND=             CITYP =NONE    
     DFTTYP=NONE    

     $SYSTEM OPTIONS
     ---------------
     KDIAG =       0     MEMORY=   500000     TIMLIM=     1800.0 SEC.
     COREFL=       F     PTIME =        F     XDR   =       F
     BALTYP=LOOP    

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

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0

          EXTRAPOLATION IN EFFECT
          SOSCF IN EFFECT

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

 ATTENTION! AO INTEGRALS WILL BE PACKED.
 THRESHOLD FOR PACKING PKTHR =  0.10000000D-01

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

          -----------------------
          MP2 CONTROL INFORMATION
          -----------------------
          NCORE  =        1  CUTOFF = 1.00E-09
          LMOMP2 =        F  AOINTS = DUP     
          METHOD =        2  NWORD  =          0
          MP2PRP =        F  DIRECT =          F
          PACKAO =        T  MNRECL =      20000
          SPARSE =     AUTO  OSPT   = NONE    

          NUMBER OF CORE      ORBITALS =     1
          NUMBER OF OCC. -A-  ORBITALS =     5
          NUMBER OF OCC. -B-  ORBITALS =     5
          NUMBER OF MOLECULAR ORBITALS =    29
          NUMBER OF   BASIS  FUNCTIONS =    29


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

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A1  =  14      A2  =   2      B1  =   5      B2  =   8

 ..... DONE SETTING UP THE RUN .....

 CPU        TIME:   STEP =      0.01 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    115.98%,  TOTAL =     463.72%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     424.48%

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

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
 HUCKEL GUESS REQUIRES      7656 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       8=A1  
     9=A1      10=A1      11=A1      12=A1      13=A1      14=A1      15=A1  
 ...... END OF INITIAL ORBITAL SELECTION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     296.54%

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

 THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
 STORING    4998 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
 TWO ELECTRON INTEGRAL EVALUATION REQUIRES   35793 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:       435 INTEGRALS, T=        0.00
 II,JST,KST,LST =  1  1  1  1 NREC =         1 INTLOC =    1
 II,JST,KST,LST =  2  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =   34
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =  214
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC =  776
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC = 2864
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 2864
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 2864
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 2864
 II,JST,KST,LST = 10  1  1  1 NREC =         2 INTLOC =  394
 II,JST,KST,LST = 11  1  1  1 NREC =         2 INTLOC = 3823
 SCHWARZ INEQUALITY TEST SKIPPED         0 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               24127
          5 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
 ...... END OF TWO-ELECTRON INTEGRALS .....

 CPU        TIME:   STEP =      0.02 ,  TOTAL =        0.1 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.02 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =     98.81%,  TOTAL =     177.88%

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

     NUCLEAR ENERGY =         9.1795570175
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY CONV=  1.00E-05
     SOSCF WILL OPTIMIZE     120 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF STEP=     14270 WORDS.

 ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0   -75.759929425   -75.759929425   0.155213502   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0   -76.014802968    -0.254873543   0.049567051   0.038454681
   3  2  0   -76.028920719    -0.014117751   0.027671476   0.011553779
   4  3  0   -76.030481087    -0.001560368   0.007518524   0.004478748
   5  4  0   -76.030553545    -0.000072458   0.002026173   0.001318652
   6  5  0   -76.030567726    -0.000014181   0.000817506   0.000307316
   7  6  0   -76.030568497    -0.000000771   0.000079663   0.000035342
   8  7  0   -76.030568507    -0.000000009   0.000023967   0.000005432
   9  8  0   -76.030568507     0.000000000   0.000006893   0.000001260
  10  9  0   -76.030568507     0.000000000   0.000000589   0.000000320

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.1 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.1 SECONDS (       0.0 SEC/ITER)

 FINAL ENERGY IS      -76.0305685069 AFTER  10 ITERATIONS

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

                      1          2          3          4          5
                  -20.5828    -1.3560    -0.7188    -0.5836    -0.5092
                     A1         A1         B2         A1         B1  
    1  O   1  S   0.994629  -0.210869   0.000000  -0.069307   0.000000
    2  O   1  S   0.020998   0.475856   0.000000   0.171863   0.000000
    3  O   1  X   0.000000   0.000000   0.000000   0.000000   0.638036
    4  O   1  Y   0.000000   0.000000   0.506857   0.000000   0.000000
    5  O   1  Z  -0.001511  -0.085442   0.000000   0.557054   0.000000
    6  O   1  S   0.004908   0.424447   0.000000   0.277248   0.000000
    7  O   1  X   0.000000   0.000000   0.000000   0.000000   0.450737
    8  O   1  Y   0.000000   0.000000   0.278530   0.000000   0.000000
    9  O   1  Z   0.000507  -0.035637   0.000000   0.358567   0.000000
   10  O   1  S  -0.000240   0.023570   0.000000   0.043180   0.000000
   11  O   1  X   0.000000   0.000000   0.000000   0.000000   0.087452
   12  O   1  Y   0.000000   0.000000   0.001245   0.000000   0.000000
   13  O   1  Z  -0.000377  -0.009471   0.000000   0.050742   0.000000
   14  O   1 XX  -0.004077   0.000881   0.000000   0.016499   0.000000
   15  O   1 YY  -0.003998   0.007189   0.000000   0.010052   0.000000
   16  O   1 ZZ  -0.004011   0.008855   0.000000  -0.027916   0.000000
   17  O   1 XY   0.000000   0.000000   0.000000   0.000000   0.000000
   18  O   1 XZ   0.000000   0.000000   0.000000   0.000000  -0.026793
   19  O   1 YZ   0.000000   0.000000  -0.033602   0.000000   0.000000
   20  H   2  S   0.000128   0.144878  -0.239794  -0.146689   0.000000
   21  H   2  S  -0.000391  -0.003473  -0.125184  -0.087844   0.000000
   22  H   2  X   0.000000   0.000000   0.000000   0.000000   0.021630
   23  H   2  Y  -0.000271   0.020990  -0.011483  -0.017585   0.000000
   24  H   2  Z  -0.000206   0.013291  -0.019035   0.004895   0.000000
   25  H   3  S   0.000128   0.144878   0.239794  -0.146689   0.000000
   26  H   3  S  -0.000391  -0.003473   0.125184  -0.087844   0.000000
   27  H   3  X   0.000000   0.000000   0.000000   0.000000   0.021630
   28  H   3  Y   0.000271  -0.020990  -0.011483   0.017585   0.000000
   29  H   3  Z  -0.000206   0.013291   0.019035   0.004895   0.000000

                      6          7          8          9         10
                    0.1449     0.2207     0.2504     0.2523     0.3528
                     A1         B2         A1         B1         B2  
    1  O   1  S   0.081704   0.000000   0.063847   0.000000   0.000000
    2  O   1  S  -0.044572   0.000000  -0.018349   0.000000   0.000000
    3  O   1  X   0.000000   0.000000   0.000000  -0.208958   0.000000
    4  O   1  Y   0.000000  -0.187156   0.000000   0.000000   0.273166
    5  O   1  Z   0.154236   0.000000  -0.127208   0.000000   0.000000
    6  O   1  S  -0.940606   0.000000  -0.858943   0.000000   0.000000
    7  O   1  X   0.000000   0.000000   0.000000  -0.522504   0.000000
    8  O   1  Y   0.000000  -0.453403   0.000000   0.000000   0.769075
    9  O   1  Z   0.168047   0.000000  -0.337959   0.000000   0.000000
   10  O   1  S   1.895154   0.000000   0.132934   0.000000   0.000000
   11  O   1  X   0.000000   0.000000   0.000000   1.235106   0.000000
   12  O   1  Y   0.000000   1.423268   0.000000   0.000000   1.190488
   13  O   1  Z  -0.727204   0.000000   1.339589   0.000000   0.000000
   14  O   1 XX   0.058464   0.000000   0.046657   0.000000   0.000000
   15  O   1 YY   0.065066   0.000000   0.061418   0.000000   0.000000
   16  O   1 ZZ   0.055103   0.000000   0.064979   0.000000   0.000000
   17  O   1 XY   0.000000   0.000000   0.000000   0.000000   0.000000
   18  O   1 XZ   0.000000   0.000000   0.000000   0.009335   0.000000
   19  O   1 YZ   0.000000   0.030663   0.000000   0.000000  -0.010516
   20  H   2  S   0.043945  -0.016970   0.018313   0.000000   0.113355
   21  H   2  S  -0.394724   0.298949   0.510596   0.000000   2.054755
   22  H   2  X   0.000000   0.000000   0.000000   0.006568   0.000000
   23  H   2  Y  -0.018325   0.000219  -0.010158   0.000000   0.016205
   24  H   2  Z  -0.011125  -0.004512   0.000498   0.000000   0.001493
   25  H   3  S   0.043945   0.016970   0.018313   0.000000  -0.113355
   26  H   3  S  -0.394724  -0.298949   0.510596   0.000000  -2.054755
   27  H   3  X   0.000000   0.000000   0.000000   0.006568   0.000000
   28  H   3  Y   0.018325   0.000219   0.010158   0.000000   0.016205
   29  H   3  Z  -0.011125   0.004512   0.000498   0.000000  -0.001493

                     11         12         13         14         15
                    0.3884     1.1717     1.2728     1.3428     1.3985
                     A1         B2         A1         B2         A1  
    1  O   1  S  -0.059291   0.000000   0.002515   0.000000   0.019883
    2  O   1  S   0.039099   0.000000  -0.821468   0.000000  -0.238443
    3  O   1  X   0.000000   0.000000   0.000000   0.000000   0.000000
    4  O   1  Y   0.000000  -0.516948   0.000000  -0.724942   0.000000
    5  O   1  Z  -0.224250   0.000000   0.561108   0.000000  -0.716754
    6  O   1  S   1.097396   0.000000   2.148615   0.000000   0.248812
    7  O   1  X   0.000000   0.000000   0.000000   0.000000   0.000000
    8  O   1  Y   0.000000   0.568717   0.000000   1.689688   0.000000
    9  O   1  Z  -0.742876   0.000000  -0.922247   0.000000   1.376230
   10  O   1  S   3.238135   0.000000   1.709630   0.000000   0.347044
   11  O   1  X   0.000000   0.000000   0.000000   0.000000   0.000000
   12  O   1  Y   0.000000   0.765806   0.000000  -0.724939   0.000000
   13  O   1  Z  -1.058254   0.000000  -0.605569   0.000000  -0.769452
   14  O   1 XX  -0.023297   0.000000  -0.341816   0.000000  -0.193405
   15  O   1 YY  -0.031628   0.000000   0.035519   0.000000   0.114859
   16  O   1 ZZ  -0.001915   0.000000  -0.138889   0.000000  -0.162015
   17  O   1 XY   0.000000   0.000000   0.000000   0.000000   0.000000
   18  O   1 XZ   0.000000   0.000000   0.000000   0.000000   0.000000
   19  O   1 YZ   0.000000  -0.362699   0.000000   0.057284   0.000000
   20  H   2  S  -0.115449  -0.650923   0.541852   0.499505   0.544381
   21  H   2  S  -2.601208   1.746135  -2.093121  -0.133861  -0.473111
   22  H   2  X   0.000000   0.000000   0.000000   0.000000   0.000000
   23  H   2  Y  -0.009775   0.124951  -0.184159   0.135800  -0.017203
   24  H   2  Z  -0.010797   0.158694  -0.093860   0.055278   0.105368
   25  H   3  S  -0.115449   0.650923   0.541852  -0.499505   0.544381
   26  H   3  S  -2.601208  -1.746135  -2.093121   0.133861  -0.473111
   27  H   3  X   0.000000   0.000000   0.000000   0.000000   0.000000
   28  H   3  Y   0.009775   0.124951   0.184159   0.135800   0.017203
   29  H   3  Z  -0.010797  -0.158694  -0.093860  -0.055278   0.105368

                     16         17         18         19         20
                    1.4046     1.4637     1.7897     1.8084     1.9133
                     B1         A1         A2         A1         B1  
    1  O   1  S   0.000000  -0.091549   0.000000   0.028838   0.000000
    2  O   1  S   0.000000  -1.526147   0.000000   0.231025   0.000000
    3  O   1  X  -0.991682   0.000000   0.000000   0.000000  -0.021043
    4  O   1  Y   0.000000   0.000000   0.000000   0.000000   0.000000
    5  O   1  Z   0.000000  -0.198426   0.000000  -0.073199   0.000000
    6  O   1  S   0.000000   3.553154   0.000000  -0.681948   0.000000
    7  O   1  X   1.419332   0.000000   0.000000   0.000000   0.283703
    8  O   1  Y   0.000000   0.000000   0.000000   0.000000   0.000000
    9  O   1  Z   0.000000   0.071783   0.000000   0.536191   0.000000
   10  O   1  S   0.000000  -1.196361   0.000000   0.216954   0.000000
   11  O   1  X  -0.645141   0.000000   0.000000   0.000000  -0.072247
   12  O   1  Y   0.000000   0.000000   0.000000   0.000000   0.000000
   13  O   1  Z   0.000000  -0.055934   0.000000  -0.163620   0.000000
   14  O   1 XX   0.000000  -0.316992   0.000000  -0.290262   0.000000
   15  O   1 YY   0.000000  -0.729392   0.000000  -0.235090   0.000000
   16  O   1 ZZ   0.000000  -0.454415   0.000000   0.772461   0.000000
   17  O   1 XY   0.000000   0.000000   0.673865   0.000000   0.000000
   18  O   1 XZ  -0.033826   0.000000   0.000000   0.000000   0.783231
   19  O   1 YZ   0.000000   0.000000   0.000000   0.000000   0.000000
   20  H   2  S   0.000000  -0.376257   0.000000   0.286185   0.000000
   21  H   2  S   0.000000   0.121422   0.000000  -0.081027   0.000000
   22  H   2  X   0.013287   0.000000  -0.353340   0.000000  -0.300156
   23  H   2  Y   0.000000   0.089323   0.000000   0.176058   0.000000
   24  H   2  Z   0.000000  -0.042011   0.000000  -0.252964   0.000000
   25  H   3  S   0.000000  -0.376257   0.000000   0.286185   0.000000
   26  H   3  S   0.000000   0.121422   0.000000  -0.081027   0.000000
   27  H   3  X   0.013287   0.000000   0.353340   0.000000  -0.300156
   28  H   3  Y   0.000000  -0.089323   0.000000  -0.176058   0.000000
   29  H   3  Z   0.000000  -0.042011   0.000000  -0.252964   0.000000

                     21         22         23         24         25
                    2.5668     2.5696     2.8630     2.9636     2.9890
                     B2         A1         B2         A2         B1  
    1  O   1  S   0.000000  -0.057271   0.000000   0.000000   0.000000
    2  O   1  S   0.000000  -0.547217   0.000000   0.000000   0.000000
    3  O   1  X   0.000000   0.000000   0.000000   0.000000   0.012884
    4  O   1  Y  -0.029568   0.000000   0.406487   0.000000   0.000000
    5  O   1  Z   0.000000   0.207068   0.000000   0.000000   0.000000
    6  O   1  S   0.000000   1.370708   0.000000   0.000000   0.000000
    7  O   1  X   0.000000   0.000000   0.000000   0.000000  -0.511562
    8  O   1  Y   0.484085   0.000000  -0.593778   0.000000   0.000000
    9  O   1  Z   0.000000  -0.654702   0.000000   0.000000   0.000000
   10  O   1  S   0.000000  -0.347862   0.000000   0.000000   0.000000
   11  O   1  X   0.000000   0.000000   0.000000   0.000000   0.101079
   12  O   1  Y  -0.070658   0.000000   0.392353   0.000000   0.000000
   13  O   1  Z   0.000000   0.170383   0.000000   0.000000   0.000000
   14  O   1 XX   0.000000  -1.076551   0.000000   0.000000   0.000000
   15  O   1 YY   0.000000   0.494142   0.000000   0.000000   0.000000
   16  O   1 ZZ   0.000000   0.016299   0.000000   0.000000   0.000000
   17  O   1 XY   0.000000   0.000000   0.000000   0.891496   0.000000
   18  O   1 XZ   0.000000   0.000000   0.000000   0.000000   0.739384
   19  O   1 YZ   0.163012   0.000000   0.756170   0.000000   0.000000
   20  H   2  S   0.119332  -0.706015  -0.630045   0.000000   0.000000
   21  H   2  S   0.033640   0.176998   0.572734   0.000000   0.000000
   22  H   2  X   0.000000   0.000000   0.000000   0.711724   0.768973
   23  H   2  Y  -0.474278   0.153656   0.359208   0.000000   0.000000
   24  H   2  Z   0.587185   0.168446   0.247059   0.000000   0.000000
   25  H   3  S  -0.119332  -0.706015   0.630045   0.000000   0.000000
   26  H   3  S  -0.033640   0.176998  -0.572734   0.000000   0.000000
   27  H   3  X   0.000000   0.000000   0.000000  -0.711724   0.768973
   28  H   3  Y  -0.474278  -0.153656   0.359208   0.000000   0.000000
   29  H   3  Z  -0.587185   0.168446  -0.247059   0.000000   0.000000

                     26         27         28         29
                    3.3723     3.7236     3.9190     4.3362
                     A1         A1         B2         A1  
    1  O   1  S   0.000197  -0.248077   0.000000  -0.430974
    2  O   1  S  -0.122782   0.273705   0.000000   0.007379
    3  O   1  X   0.000000   0.000000   0.000000   0.000000
    4  O   1  Y   0.000000   0.000000  -0.733163   0.000000
    5  O   1  Z   0.075565  -0.471691   0.000000   0.401644
    6  O   1  S   0.195514   2.850773   0.000000   3.065685
    7  O   1  X   0.000000   0.000000   0.000000   0.000000
    8  O   1  Y   0.000000   0.000000  -1.344757   0.000000
    9  O   1  Z  -0.527085  -0.834244   0.000000   0.494769
   10  O   1  S   0.159139   0.406979   0.000000  -0.597124
   11  O   1  X   0.000000   0.000000   0.000000   0.000000
   12  O   1  Y   0.000000   0.000000   0.111564   0.000000
   13  O   1  Z   0.021114  -0.187821   0.000000  -0.181342
   14  O   1 XX  -0.074755  -1.183732   0.000000  -1.208916
   15  O   1 YY  -0.847829  -0.031203   0.000000  -2.061619
   16  O   1 ZZ   0.889019  -0.328679   0.000000  -1.757701
   17  O   1 XY   0.000000   0.000000   0.000000   0.000000
   18  O   1 XZ   0.000000   0.000000   0.000000   0.000000
   19  O   1 YZ   0.000000   0.000000   1.494048   0.000000
   20  H   2  S  -0.043092  -0.729053  -1.256745   0.714042
   21  H   2  S  -0.145349  -0.871433  -0.394216  -0.045574
   22  H   2  X   0.000000   0.000000   0.000000   0.000000
   23  H   2  Y  -0.442264  -0.771628  -0.801048   0.575607
   24  H   2  Z   0.693832  -0.472341  -0.681478   0.416277
   25  H   3  S  -0.043092  -0.729053   1.256745   0.714042
   26  H   3  S  -0.145349  -0.871433   0.394216  -0.045574
   27  H   3  X   0.000000   0.000000   0.000000   0.000000
   28  H   3  Y   0.442264   0.771628  -0.801048  -0.575607
   29  H   3  Z   0.693832  -0.472341   0.681478   0.416277
 ...... END OF RHF CALCULATION ......

 CPU        TIME:   STEP =      0.15 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.15 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    100.15%,  TOTAL =     114.44%

 --------------------------   ----------------------------------------------
 RHF-MP2 ENERGY CALCULATION   PROGRAM WRITTEN BY M.DUPUIS,C.DANIEL,A.MARQUEZ
 --------------------------   ----------------------------------------------
 NCORE=   1     NOCC=    5     NAOS=   29

 MEMORY REQUIREMENTS FOR SEGMENTED MP2 TRANSFORMATION
   MINIMUM=     26062 WORDS, USING 1 MOLECULAR ORBITAL PER PASS
   MAXIMUM=     63907 WORDS, MAKING ONLY 1 INTEGRAL PASS
 CHOOSING THE SEGMENTED MP2 TRANSFORMATION...
   NUMBER OF MOS/PASS =    4
   NUMBER OF PASSES   =    1
   MEMORY USED =      63907 WORDS.
 PASS #   1 TOOK        0.01 SECONDS.
 DONE WITH PARTIAL TRANSFORMATION (PQ|RS) TO (IA|JB)

 RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
               E(0)=       -76.0305685069
               E(1)=         0.0
               E(2)=        -0.2024654597
             E(MP2)=       -76.2330339665
 ..... DONE WITH MP2 ENERGY .....

 CPU        TIME:   STEP =      0.01 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.01 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =    120.42%,  TOTAL =     114.70%


                         ------------------------------
                         properties for the RHF density
                         ------------------------------

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -122.9195284555
                TWO ELECTRON ENERGY =      37.7094029311
           NUCLEAR REPULSION ENERGY =       9.1795570175
                                      ------------------
                       TOTAL ENERGY =     -76.0305685069

 ELECTRON-ELECTRON POTENTIAL ENERGY =      37.7094029311
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -198.6587286581
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =       9.1795570175
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -151.7697687095
               TOTAL KINETIC ENERGY =      75.7392002027
                 VIRIAL RATIO (V/T) =       2.0038469947

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

 ENERGY ANALYSIS:
            FOCK ENERGY=    -47.5007252486
          BARE H ENERGY=   -122.9195284555
     ELECTRONIC ENERGY =    -85.2101268520
         KINETIC ENERGY=     75.7392002027
          N-N REPULSION=      9.1795570175
           TOTAL ENERGY=    -76.0305698345
        SIGMA PART(1+2)=    -77.6912642504
               (K,V1,2)=     71.2822177193   -180.1825118296     31.2090298599
           PI PART(1+2)=     -7.5188626016
               (K,V1,2)=      4.4569824833    -18.4762168285      6.5003717436
  SIGMA SKELETON, ERROR=    -68.5117072329      0.0000000000
             MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
 ...... END OF PI ENERGY ANALYSIS ......

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

     MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL

                      1          2          3          4          5

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             2.000182   1.694609   1.302111   1.757595   1.977737
    2            -0.000091   0.152696   0.348945   0.121202   0.011132
    3            -0.000091   0.152696   0.348945   0.121202   0.011132

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  O   1  S     1.99529     1.97730
              2  O   1  S     0.90638     0.68539
              3  O   1  X     1.12928     1.08200
              4  O   1  Y     0.80957     0.72154
              5  O   1  Z     0.94372     0.87294
              6  O   1  S     0.87751     0.42684
              7  O   1  X     0.75844     0.71091
              8  O   1  Y     0.47705     0.50873
              9  O   1  Z     0.61372     0.61374
             10  O   1  S     0.03764     0.09609
             11  O   1  X     0.08801     0.14418
             12  O   1  Y     0.00126     0.08688
             13  O   1  Z     0.05335     0.12537
             14  O   1 XX     0.00715     0.15784
             15  O   1 YY     0.01204     0.17440
             16  O   1 ZZ     0.00558     0.16156
             17  O   1 XY     0.00000     0.00000
             18  O   1 XZ     0.00200     0.00086
             19  O   1 YZ     0.01423     0.02169
             20  H   2  S     0.48517     0.43083
             21  H   2  S     0.10566     0.17830
             22  H   2  X     0.01113     0.03102
             23  H   2  Y     0.01846     0.04200
             24  H   2  Z     0.01346     0.03371
             25  H   3  S     0.48517     0.43083
             26  H   3  S     0.10566     0.17830
             27  H   3  X     0.01113     0.03102
             28  H   3  Y     0.01846     0.04200
             29  H   3  Z     0.01346     0.03371

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

             1           2           3

    1    8.1395741
    2    0.2963295   0.3622911
    3    0.2963295  -0.0247371   0.3622911

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 O             8.732233   -0.732233         8.568267   -0.568267
    2 H             0.633883    0.366117         0.715866    0.284134
    3 H             0.633883    0.366117         0.715866    0.284134

          -------------------------------
          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  0.959  0.855        1   3  0.959  0.855

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 O                 1.711       1.711       0.000
    2 H                 0.853       0.853       0.000
    3 H                 0.853       0.853       0.000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                 0.000000    0.000000    0.097888        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
     0.000000    0.000000   -2.299170    2.299170
 ...... END OF PROPERTY EVALUATION ......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     113.85%
 ......END OF NBO ANALYSIS......

 CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =        0.2 SECONDS (    0.0 MIN)
 CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     113.63%

                         I/O STATISTICS:
 DATA READ TOTAL =        3.529 MB,  DATA WRITTEN TOTAL =        1.035 MB

      197301 WORDS OF    DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY 20:05:42 LT  28-JAN-2006

P.S. The job ran on 2040 MHz AMD Athlon64 (Venice) with PC3200 DDR memory.