          ******************************************************
          *         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 WINDOWS 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


 PARALLEL VERSION RUNNING ON     4 PROCESSORS IN     4 NODES.

 EXECUTION OF GAMESS BEGUN Fri Dec 23 13:01:06 2016

            ECHO OF THE FIRST FEW INPUT CARDS -
 INPUT CARD>!   File created by the GAMESS Input Deck Generator Plugin for Avogadro         
 INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END                                                
 INPUT CARD> $PCM SOLVNT=WATER $END                                                         
 INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END                                          
 INPUT CARD>                                                                                
 INPUT CARD> $DATA                                                                          
 INPUT CARD>Title                                                                           
 INPUT CARD>C1                                                                              
 INPUT CARD>C     6.0    -4.60531    -0.05835    -0.00703                                   
 INPUT CARD>C     6.0    -3.08400     0.01843    -0.02077                                   
 INPUT CARD>H     1.0    -5.03506     0.78852    -0.58279                                   
 INPUT CARD>H     1.0    -4.97864    -0.01541     1.03809                                   
 INPUT CARD>H     1.0    -4.93628    -1.01205    -0.46942                                   
 INPUT CARD>O     8.0    -2.64850     1.20580     0.58294                                   
 INPUT CARD>H     1.0    -2.69863    -0.05351    -1.06322                                   
 INPUT CARD>H     1.0    -2.66763    -0.84090     0.54600                                   
 INPUT CARD>H     1.0    -2.76941     1.92729    -0.08836                                   
 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
     ---------
 Title                                                                           

 THE POINT GROUP OF THE MOLECULE IS C1      
 THE ORDER OF THE PRINCIPAL AXIS IS     0

 ATOM      ATOMIC                      COORDINATES (BOHR)
           CHARGE         X                   Y                   Z
 C           6.0    -8.7027739885       -0.1102655114       -0.0132847737
 C           6.0    -5.8279149461        0.0348276500       -0.0392496088
 H           1.0    -9.5148837317        1.4900867358       -1.1013134084
 H           1.0    -9.4082653915       -0.0291206775        1.9617056506
 H           1.0    -9.3282165987       -1.9124971859       -0.8870751732
 O           8.0    -5.0049392785        2.2786315960        1.1015968673
 H           1.0    -5.0996712422       -0.1011192376       -2.0091944647
 H           1.0    -5.0410897366       -1.5890705831        1.0317903893
 H           1.0    -5.2334260477        3.6420499989       -0.1669761883

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

                1 C          2 C          3 H          4 H          5 H     

   1 C       0.0000000    1.5233083 *  1.1105735 *  1.1106282 *  1.1103555 *
   2 C       1.5233083 *  0.0000000    2.1715295 *  2.1707120 *  2.1665911 *
   3 H       1.1105735 *  2.1715295 *  0.0000000    1.8101764 *  1.8068377 *
   4 H       1.1106282 *  2.1707120 *  1.8101764 *  0.0000000    1.8076703 *
   5 H       1.1103555 *  2.1665911 *  1.8068377 *  1.8076703 *  0.0000000  
   6 O       2.4031740 *  1.4014184 *  2.6886275 *  2.6698442 *  3.3556307  
   7 H       2.1796764 *  1.1137268 *  2.5295716 *  3.1008710    2.5056885 *
   8 H       2.1616731 *  1.1104235 *  3.0877016    2.5028691 *  2.4914138 *
   9 H       2.7055331 *  1.9357897 *  2.5834914 *  3.1501857    3.6715463  

                6 O          7 H          8 H          9 H     

   1 C       2.4031740 *  2.1796764 *  2.1616731 *  2.7055331 *
   2 C       1.4014184 *  1.1137268 *  1.1104235 *  1.9357897 *
   3 H       2.6886275 *  2.5295716 *  3.0877016    2.5834914 *
   4 H       2.6698442 *  3.1008710    2.5028691 *  3.1501857  
   5 H       3.3556307    2.5056885 *  2.4914138 *  3.6715463  
   6 O       0.0000000    2.0732143 *  2.0471227 *  0.9928800 *
   7 H       2.0732143 *  0.0000000    1.7917960 *  2.2088301 *
   8 H       2.0471227 *  1.7917960 *  0.0000000    2.8417684 *
   9 H       0.9928800 *  2.2088301 *  2.8417684 *  0.0000000  

  * ... LESS THAN  3.000


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

  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)

 C         

      1   S       1            71.6168373    0.154328967295
      1   S       2            13.0450963    0.535328142282
      1   S       3             3.5305122    0.444634542185

      2   L       4             2.9412494   -0.099967229187    0.155916274999
      2   L       5             0.6834831    0.399512826089    0.607683718598
      2   L       6             0.2222899    0.700115468880    0.391957393099

 C         

      3   S       7            71.6168373    0.154328967295
      3   S       8            13.0450963    0.535328142282
      3   S       9             3.5305122    0.444634542185

      4   L      10             2.9412494   -0.099967229187    0.155916274999
      4   L      11             0.6834831    0.399512826089    0.607683718598
      4   L      12             0.2222899    0.700115468880    0.391957393099

 H         

      5   S      13             3.4252509    0.154328967295
      5   S      14             0.6239137    0.535328142282
      5   S      15             0.1688554    0.444634542185

 H         

      6   S      16             3.4252509    0.154328967295
      6   S      17             0.6239137    0.535328142282
      6   S      18             0.1688554    0.444634542185

 H         

      7   S      19             3.4252509    0.154328967295
      7   S      20             0.6239137    0.535328142282
      7   S      21             0.1688554    0.444634542185

 O         

      8   S      22           130.7093214    0.154328967295
      8   S      23            23.8088661    0.535328142282
      8   S      24             6.4436083    0.444634542185

      9   L      25             5.0331513   -0.099967229187    0.155916274999
      9   L      26             1.1695961    0.399512826089    0.607683718598
      9   L      27             0.3803890    0.700115468880    0.391957393099

 H         

     10   S      28             3.4252509    0.154328967295
     10   S      29             0.6239137    0.535328142282
     10   S      30             0.1688554    0.444634542185

 H         

     11   S      31             3.4252509    0.154328967295
     11   S      32             0.6239137    0.535328142282
     11   S      33             0.1688554    0.444634542185

 H         

     12   S      34             3.4252509    0.154328967295
     12   S      35             0.6239137    0.535328142282
     12   S      36             0.1688554    0.444634542185

 TOTAL NUMBER OF BASIS SET SHELLS             =   12
 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   21
 NUMBER OF ELECTRONS                          =   26
 CHARGE OF MOLECULE                           =    0
 SPIN MULTIPLICITY                            =    1
 NUMBER OF OCCUPIED ORBITALS (ALPHA)          =   13
 NUMBER OF OCCUPIED ORBITALS (BETA )          =   13
 TOTAL NUMBER OF ATOMS                        =    9
 THE NUCLEAR REPULSION ENERGY IS       81.7150237532

     $NEO OPTIONS
     ------------
     NUNIQN=       0     BASNUC=DZSNB        NEOSCF=NONE    
     NEOCI =NONE         NUMULT=       2     NUCST =       1
     NAUXNB=       0     VNUCEX=       F     NUCOPT=       F
     NTAUXB=       0     NEOHSS=       F     HSSINI=READH   
     HSSUPD=POWELLUP     DIRNUC=       F     SYMNUC=       F
     QMTOLN= 0.0E+00     USRDEX=       F
     POSNEO=       F     POSPRP=       F
     NEONCI=       F     LOCORB=       0

     $CONTRL OPTIONS
     ---------------
 SCFTYP=RHF          RUNTYP=ENERGY       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  =      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   4 PROCESSORS IS           0 WORDS/PROCESSOR.
 TOTAL MEMORY REQUESTED ON EACH PROCESSOR=     1000000 WORDS.
 TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
 PARALL= T  BALTYP=  DLB     KDIAG=    0  COREFL= F
 MXSEQ2=     300 MXSEQ3=     150

 ** LOOKING UP INTERNALLY STORED DATA FOR SOLVENT=WATER    **
 OPTICAL AND PHYSICAL CONSTANTS:
 EPS= 78.390; EPSINF=  1.776; RSOLV=  1.385 A; VMOL=  18.070 ML/MOL;
 TCE= .25700E-03 1/K; STEN= 71.810 DYN/CM;  DSTEN=  0.6500; CMF=  1.2770


     -----------------------------------
     INPUT FOR PCM SOLVATION CALCULATION 
     -----------------------------------
     IEF   =     -10
     ICOMP =       0     IFIELD=       0     ICAV  =       0
     IDISP =       0     IREP  =       0     IDP   =       0

     SOLVNT=WATER        EPS   = 78.3900     EPSINF=  1.7760
     VMOL  = 18.0700     TCE   =  0.00025700 STEN  = 71.8100
     DSTEN =  0.6500     CMF   =  1.2770     RSOLV =  1.3850

     NESFP =       0
     OMEGA = 40.0000     RET   =100.0000     FRO   =  0.7000

     TABS  =298.0000     IPRINT=       0

     --------------------------------
     INPUT FOR ITERATIVE C-PCM METHOD 
     --------------------------------
     IPCMIT  =         1     MXDIIS  =        50
     MXITR1  =        50     MXITR2  =        50
     THRES   = 0.100E-09     IMUL    =         3
     RCUT(1) =   15.0000     RCUT(2) =   30.0000

     IDIRCT  =         1
     IMGABI  =         0     RABI    =    4.0000
     IMGASC  =         0     RASC    =   20.0000
     THRSLS  = 0.500E-03     DENSLS  =    0.0100
     IEFPOL  =         1     REFPOL  =    0.0000

     INPUT FOR ISOTROPIC DIELECTRICS
     -------------------------------
     EPS=    78.39

     INPUT FOR CAVITY DEFINITION 
     ---------------------------
     ATOM         COORDINATES           RADIUS 
      1   -4.6053   -0.0583   -0.0070    1.7000
      2   -3.0840    0.0184   -0.0208    1.7000
      3   -5.0351    0.7885   -0.5828    1.2000
      4   -4.9786   -0.0154    1.0381    1.2000
      5   -4.9363   -1.0120   -0.4694    1.2000
      6   -2.6485    1.2058    0.5829    1.5000
      7   -2.6986   -0.0535   -1.0632    1.2000
      8   -2.6676   -0.8409    0.5460    1.2000
      9   -2.7694    1.9273   -0.0884    1.2000

     ----------------------------
     INPUT FOR TESSERA DEFINITION
     ----------------------------
     NTSALL  =        60     MTHALL  =         4
     MTHAUT  =         0     AUTFRE  =    2.0000
     NTSFRZ  =        60     KEEPSM  =         0
     AREAKP  =   10.0000     BONDRY  =    1.0000
     AREATL  =    0.0100

     SPHERE     INITS       METHOD
          1        60       FIXPVA
          2        60       FIXPVA
          3        60       FIXPVA
          4        60       FIXPVA
          5        60       FIXPVA
          6        60       FIXPVA
          7        60       FIXPVA
          8        60       FIXPVA
          9        60       FIXPVA

     ------------------------------
      FIXPVA TESSELLATION FOR PCM
         PEIFENG SU AND HUI LI
     UNIVERSITY OF NEBRASKA-LINCOLN
     ------------------------------


 PCM DIMENSIONS: MXSP=  2000, MXTS=       540, MEMORY=         31883

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

     MOMENTS            FIELD           POTENTIAL          DENSITY
 IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
 WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
 OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
 IEMINT=       0   IEFINT=       0                     IEDINT=       0
                                                       MORB  =       0
          EXTRAPOLATION IN EFFECT
          SOSCF IN EFFECT
 ORBITAL PRINTING OPTION: NPREO=     1    21     2     1

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

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

     ------------------------------------------
     THE POINT GROUP IS C1 , NAXIS= 1, ORDER= 1
     ------------------------------------------

     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
 A   =   21

 ..... DONE SETTING UP THE RUN .....
 CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.01%

          ********************
          1 ELECTRON INTEGRALS
          ********************
 ...... END OF ONE-ELECTRON INTEGRALS ......
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.01%

          -------------
          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     10941 WORDS.

 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BOTH SET(S).
    13 ORBITALS ARE OCCUPIED (    3 CORE ORBITALS).
     4=A        5=A        6=A        7=A        8=A        9=A       10=A   
    11=A       12=A       13=A       14=A       15=A       16=A       17=A   
    18=A       19=A       20=A       21=A   
 ...... END OF INITIAL ORBITAL SELECTION ......
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.0 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.0 SECONDS, CPU UTILIZATION IS 100.01%

                    ----------------------
                    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   89434 WORDS OF MEMORY.
 SCHWARZ INEQUALITY OVERHEAD:       230 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 =    1
 II,JST,KST,LST =  3  1  1  1 NREC =         1 INTLOC =    2
 II,JST,KST,LST =  4  1  1  1 NREC =         1 INTLOC =  104
 II,JST,KST,LST =  5  1  1  1 NREC =         1 INTLOC = 1117
 II,JST,KST,LST =  6  1  1  1 NREC =         1 INTLOC = 1238
 II,JST,KST,LST =  7  1  1  1 NREC =         1 INTLOC = 1414
 II,JST,KST,LST =  8  1  1  1 NREC =         1 INTLOC = 2172
 II,JST,KST,LST =  9  1  1  1 NREC =         1 INTLOC = 2822
 II,JST,KST,LST = 10  1  1  1 NREC =         1 INTLOC = 5894
 II,JST,KST,LST = 11  1  1  1 NREC =         1 INTLOC = 7447
 II,JST,KST,LST = 12  1  1  1 NREC =         1 INTLOC =10018
 SCHWARZ INEQUALITY TEST SKIPPED         120 INTEGRAL BLOCKS.
 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS =               26061
          4 INTEGRAL RECORDS WERE STORED ON DISK FILE  8.
  ...... END OF TWO-ELECTRON INTEGRALS .....
 CPU     0: STEP CPU TIME=     0.09 TOTAL CPU TIME=        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS 100.00%

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

     NUCLEAR ENERGY =        81.7150237532
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY MATRIX CONV=  1.00E-05
     SOSCF WILL OPTIMIZE     104 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF ITERS=     33797 WORDS.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0     -151.8583637640  -151.8583637640   0.582306764   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0     -152.1118015136    -0.2534377496   0.183175078   0.052621983
   3  2  0     -152.1265131989    -0.0147116853   0.077923841   0.012771170
   4  3  0     -152.1278933840    -0.0013801851   0.005085533   0.001569931
   5  4  0     -152.1279268722    -0.0000334882   0.002479761   0.000800760
   6  5  0     -152.1279318105    -0.0000049383   0.000110699   0.000053559
   7  6  0     -152.1279318484    -0.0000000379   0.000031532   0.000015533
   8  7  0     -152.1279318516    -0.0000000032   0.000004261   0.000001466
   9  8  0     -152.1279318516     0.0000000000   0.000001633   0.000000467

          -----------------
          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     -152.1279318516 AFTER   9 ITERATIONS

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

                      1          2          3          4          5
                  -20.2519   -11.0931   -11.0404    -1.2859    -0.9613
                     A          A          A          A          A   
    1  C  1  S   -0.000014  -0.002169   0.991993  -0.021045  -0.181175
    2  C  1  S    0.000290  -0.005836   0.037223   0.049609   0.507119
    3  C  1  X    0.000187  -0.004290   0.000088   0.023079   0.059235
    4  C  1  Y    0.000185  -0.000309  -0.000005   0.006754  -0.004511
    5  C  1  Z    0.000102   0.000002  -0.000046   0.001858  -0.006512
    6  C  2  S    0.000539   0.992140   0.003173  -0.089470  -0.130202
    7  C  2  S   -0.004605   0.035844  -0.005746   0.224963   0.370186
    8  C  2  X   -0.001342  -0.000168   0.004275   0.026826  -0.111048
    9  C  2  Y   -0.003562  -0.000365   0.000149   0.092615  -0.062167
   10  C  2  Z   -0.001857  -0.000119  -0.000072   0.038342  -0.026744
   11  H  3  S    0.000089   0.000030  -0.006760   0.007884   0.125845
   12  H  4  S   -0.000067   0.000009  -0.006735   0.008043   0.122023
   13  H  5  S   -0.000068   0.000056  -0.006760   0.005431   0.130569
   14  O  6  S    0.994169   0.000424   0.000000  -0.221453   0.066921
   15  O  6  S    0.026009  -0.004618   0.000206   0.791856  -0.269826
   16  O  6  X   -0.001472   0.000825   0.000010  -0.045969  -0.034512
   17  O  6  Y   -0.000528   0.002643  -0.000105  -0.026832  -0.086479
   18  O  6  Z   -0.003725   0.000940  -0.000062  -0.106549   0.007780
   19  H  7  S    0.000437  -0.006730   0.000041   0.027955   0.094608
   20  H  8  S    0.000307  -0.006781   0.000036   0.026994   0.095130
   21  H  9  S   -0.005678  -0.001053  -0.000028   0.138298  -0.094162

                      6          7          8          9         10
                   -0.7911    -0.6266    -0.5720    -0.5338    -0.4983
                     A          A          A          A          A   
    1  C  1  S    0.121451  -0.006654   0.003980  -0.006235   0.002273
    2  C  1  S   -0.374110   0.022858  -0.011873   0.019227  -0.010347
    3  C  1  X    0.147392  -0.026391   0.090370  -0.372424  -0.206233
    4  C  1  Y   -0.015297  -0.022357   0.380228   0.015231   0.164392
    5  C  1  Z   -0.004823   0.221104  -0.021186  -0.212153   0.434990
    6  C  2  S   -0.150903   0.009980  -0.020482   0.023992  -0.000215
    7  C  2  S    0.479825  -0.018499   0.091417  -0.072399  -0.009609
    8  C  2  X    0.141415   0.016118  -0.125396   0.394717   0.233471
    9  C  2  Y   -0.072204  -0.005110   0.370758   0.118972  -0.026771
   10  C  2  Z   -0.025690   0.422623  -0.017352  -0.046883  -0.100145
   11  H  3  S   -0.162792  -0.090217   0.215722   0.242658  -0.018044
   12  H  4  S   -0.151913   0.173324  -0.035610  -0.055071   0.446366
   13  H  5  S   -0.138118  -0.040577  -0.294245   0.173549  -0.254136
   14  O  6  S    0.043433  -0.035463   0.026677  -0.025269   0.034191
   15  O  6  S   -0.188060   0.172119  -0.126393   0.125201  -0.171801
   16  O  6  X    0.014272  -0.043302  -0.251232   0.312169   0.145773
   17  O  6  Y   -0.206847  -0.277722  -0.254880  -0.321792   0.065707
   18  O  6  Z   -0.021518   0.263278  -0.066781   0.021804  -0.255213
   19  H  7  S    0.196485  -0.305964  -0.011093   0.107205   0.159222
   20  H  8  S    0.204191   0.146083  -0.244818  -0.025453   0.059582
   21  H  9  S   -0.148169  -0.277393  -0.150034  -0.238195   0.146748

                     11         12         13         14         15
                   -0.4700    -0.3973    -0.3455     0.5587     0.6118
                     A          A          A          A          A   
    1  C  1  S    0.002800  -0.007998  -0.033031   0.006222  -0.000640
    2  C  1  S   -0.011674   0.031219   0.137159  -0.037300   0.003849
    3  C  1  X   -0.024654   0.100191   0.310933   0.120956  -0.016122
    4  C  1  Y    0.383006   0.038987   0.040218   0.138518   0.582862
    5  C  1  Z   -0.157048   0.134532   0.000329   0.265770  -0.236189
    6  C  2  S    0.004211   0.012594  -0.004927  -0.011439  -0.008561
    7  C  2  S   -0.036646  -0.052254   0.024352   0.012839   0.009053
    8  C  2  X    0.022052  -0.115589  -0.210152   0.142082   0.021427
    9  C  2  Y   -0.357667  -0.062821   0.019207   0.338679   0.693370
   10  C  2  Z    0.119600  -0.322508   0.050329   0.560662  -0.313784
   11  H  3  S    0.388928  -0.088247  -0.039147   0.054386  -0.625905
   12  H  4  S   -0.125088   0.138434  -0.058781  -0.265317   0.198935
   13  H  5  S   -0.261751  -0.121675  -0.107126   0.350060   0.433308
   14  O  6  S   -0.015366  -0.073909  -0.003413   0.108493   0.025139
   15  O  6  S    0.078946   0.390277   0.019528  -0.689868  -0.151690
   16  O  6  X    0.100359   0.184308   0.837889   0.213058   0.126837
   17  O  6  Y    0.254413   0.075820  -0.125972  -0.071664   0.350441
   18  O  6  Z    0.212795   0.625512  -0.269752   0.527370   0.150044
   19  H  7  S   -0.081630   0.319617  -0.201701   0.438635  -0.308578
   20  H  8  S    0.330961  -0.240577  -0.098834  -0.169685   0.688065
   21  H  9  S    0.095052  -0.267047  -0.008758   0.764234  -0.156499

                     16         17         18         19         20
                    0.6646     0.6898     0.7025     0.7382     0.7549
                     A          A          A          A          A   
    1  C  1  S    0.005111  -0.002587  -0.161491  -0.180181   0.048352
    2  C  1  S   -0.028639  -0.011289   1.007902   1.116243  -0.301876
    3  C  1  X    0.138279   1.068472  -0.092968   0.053420  -0.045557
    4  C  1  Y   -0.249367   0.050088   0.059194   0.119465   0.853552
    5  C  1  Z   -0.673809   0.057244   0.190647  -0.386433  -0.205754
    6  C  2  S   -0.043027   0.104966  -0.108244   0.175051  -0.036198
    7  C  2  S    0.271274  -0.626634   0.659125  -1.055020   0.258438
    8  C  2  X    0.261630   0.781129   0.715082   0.070209  -0.006802
    9  C  2  Y   -0.065867  -0.010888  -0.086631  -0.047320  -0.739900
   10  C  2  Z   -0.314532  -0.019517  -0.052274   0.279225   0.190128
   11  H  3  S   -0.115843   0.374116  -0.392563  -0.709245  -0.530926
   12  H  4  S    0.702344   0.272633  -0.617422  -0.143196   0.259611
   13  H  5  S   -0.425661   0.344645  -0.311037  -0.517623   0.665628
   14  O  6  S    0.049442  -0.021215   0.022053  -0.023315  -0.022755
   15  O  6  S   -0.325724   0.139216  -0.131102   0.140862   0.149352
   16  O  6  X   -0.012200  -0.147262  -0.033494  -0.098054  -0.075624
   17  O  6  Y   -0.371432   0.096685   0.360046  -0.269976  -0.212794
   18  O  6  Z    0.357745  -0.109179   0.088132  -0.116912  -0.148571
   19  H  7  S   -0.542456   0.022653  -0.529717   0.663224   0.027953
   20  H  8  S   -0.109250   0.004037  -0.555917   0.304106  -0.639834
   21  H  9  S    0.640518  -0.208229  -0.115371   0.089492   0.068540

                     21
                    0.7860
                     A   
    1  C  1  S    0.041963
    2  C  1  S   -0.261850
    3  C  1  X   -0.043332
    4  C  1  Y   -0.220423
    5  C  1  Z   -0.635496
    6  C  2  S   -0.073630
    7  C  2  S    0.407561
    8  C  2  X    0.041851
    9  C  2  Y    0.203972
   10  C  2  Z    0.776919
   11  H  3  S   -0.028885
   12  H  4  S    0.588750
   13  H  5  S   -0.269272
   14  O  6  S    0.018759
   15  O  6  S   -0.112288
   16  O  6  X    0.109640
   17  O  6  Y    0.638895
   18  O  6  Z   -0.095387
   19  H  7  S    0.409862
   20  H  8  S   -0.410879
   21  H  9  S   -0.406353
 ...... END OF RHF CALCULATION ......
 CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS 100.00%

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

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

         WAVEFUNCTION NORMALIZATION =       1.0000000000

                ONE ELECTRON ENERGY =    -369.9515197539
                TWO ELECTRON ENERGY =     136.1085641491
           NUCLEAR REPULSION ENERGY =      81.7150237532
                                      ------------------
                       TOTAL ENERGY =    -152.1279318516

 ELECTRON-ELECTRON POTENTIAL ENERGY =     136.1085641491
  NUCLEUS-ELECTRON POTENTIAL ENERGY =    -520.7844679692
   NUCLEUS-NUCLEUS POTENTIAL ENERGY =      81.7150237532
                                      ------------------
             TOTAL POTENTIAL ENERGY =    -302.9608800670
               TOTAL KINETIC ENERGY =     150.8329482153
                 VIRIAL RATIO (V/T) =       2.0085855488

          ---------------------------------------
          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             0.000002  -0.000795   2.003504   0.021562   0.839318
    2            -0.000610   2.003038  -0.000800   0.311103   0.526413
    3             0.000000   0.000000  -0.000903   0.001155   0.108578
    4             0.000000   0.000000  -0.000899   0.001090   0.104987
    5             0.000000   0.000001  -0.000903   0.000455   0.119388
    6             2.001225  -0.000427   0.000000   1.488576   0.146841
    7             0.000004  -0.000891   0.000000   0.011013   0.060619
    8             0.000003  -0.000904   0.000000   0.009817   0.063184
    9            -0.000625  -0.000022   0.000000   0.155229   0.030671

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.437869   0.194789   0.523587   0.576911   0.771005
    2             0.615328   0.619346   0.475140   0.489672   0.173710
    3             0.124338   0.027602   0.134439   0.165581   0.000534
    4             0.109402   0.100705   0.004226   0.007516   0.525532
    5             0.088440   0.005528   0.259448   0.085984   0.162812
    6             0.197391   0.470743   0.370832   0.516793   0.242513
    7             0.171766   0.306662   0.000729   0.030802   0.064790
    8             0.190301   0.066893   0.184314   0.001862   0.010289
    9             0.065165   0.207732   0.047285   0.124878   0.048815

                     11         12         13

                  2.000000   2.000000   2.000000

    1             0.485684   0.073862   0.243763
    2             0.344204   0.298251   0.121035
    3             0.368473   0.016789   0.003347
    4             0.037892   0.040055   0.007244
    5             0.166524   0.032314   0.024067
    6             0.294590   1.072094   1.497192
    7             0.013528   0.215825   0.082484
    8             0.269814   0.123235   0.020690
    9             0.019293   0.127575   0.000178

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C  1  S      1.99212     1.98526
              2  C  1  S      1.19152     1.02834
              3  C  1  X      0.96536     1.00725
              4  C  1  Y      1.00749     1.03113
              5  C  1  Z      1.01458     1.03704
              6  C  2  S      1.99231     1.98470
              7  C  2  S      1.16799     1.03856
              8  C  2  X      0.95519     0.99199
              9  C  2  Y      0.88448     0.92129
             10  C  2  Z      0.97586     1.00118
             11  H  3  S      0.94993     0.97761
             12  H  4  S      0.93775     0.96808
             13  H  5  S      0.94406     0.97239
             14  O  6  S      1.99768     1.99588
             15  O  6  S      1.82529     1.69662
             16  O  6  X      1.89040     1.89342
             17  O  6  Y      1.07768     1.10666
             18  O  6  Z      1.50732     1.52032
             19  H  7  S      0.95733     0.98976
             20  H  8  S      0.93950     0.97395
             21  H  9  S      0.82617     0.87856

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

             1           2           3           4           5

    1    4.7490619
    2    0.3577211   4.7023438
    3    0.3786792  -0.0216487   0.6338303
    4    0.3800522  -0.0208276  -0.0203852   0.6198562
    5    0.3773609  -0.0191365  -0.0198016  -0.0195714   0.6278506
    6   -0.0215827   0.2711494  -0.0008817  -0.0005871   0.0006363
    7   -0.0250887   0.3730765  -0.0022075   0.0017895  -0.0016392
    8   -0.0243563   0.3760249   0.0018033  -0.0025664  -0.0015958
    9   -0.0007862  -0.0428722   0.0005453  -0.0000087  -0.0000461

             6           7           8           9

    6    7.8277268
    7   -0.0156153   0.6569348
    8   -0.0187894  -0.0230265   0.6283465
    9    0.2563066  -0.0068923   0.0036577   0.6162692

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.171061   -0.171061         6.089034   -0.089034
    2 C             5.975831    0.024169         5.937724    0.062276
    3 H             0.949933    0.050067         0.977608    0.022392
    4 H             0.937752    0.062248         0.968080    0.031920
    5 H             0.944057    0.055943         0.972387    0.027613
    6 O             8.298363   -0.298363         8.212897   -0.212897
    7 H             0.957331    0.042669         0.989755    0.010245
    8 H             0.939498    0.060502         0.973955    0.026045
    9 H             0.826173    0.173827         0.878559    0.121441

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.523  0.989        1   3  1.111  0.982        1   4  1.111  0.981
    1   5  1.110  0.982        2   6  1.401  0.987        2   7  1.114  0.965
    2   8  1.110  0.967        6   9  0.993  0.945

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.964       3.964       0.000
    2 C                 3.930       3.930       0.000
    3 H                 0.997       0.997       0.000
    4 H                 0.996       0.996       0.000
    5 H                 0.997       0.997       0.000
    6 O                 1.990       1.990       0.000
    7 H                 0.998       0.998       0.000
    8 H                 0.996       0.996       0.000
    9 H                 0.970       0.970       0.000

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

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -6.480814    0.804775    0.343368        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -0.552231   -0.095699   -1.355471    1.466771
 ...... END OF PROPERTY EVALUATION ......
 CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.1 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS 100.00%

          -------------------------------------
          ---- POLARISABLE CONTINUUM MODEL ----
          ----      UNIVERSITY OF PISA     ----
          -------------------------------------

     ----------------------------
     INPUT FOR TESSERA DEFINITION
     ----------------------------
     NTSALL  =        60     MTHALL  =         4
     MTHAUT  =         0     AUTFRE  =    2.0000
     NTSFRZ  =        60     KEEPSM  =         0
     AREAKP  =   10.0000     BONDRY  =    1.0000
     AREATL  =    0.0100

     SPHERE     INITS       METHOD
          1        60       FIXPVA
          2        60       FIXPVA
          3        60       FIXPVA
          4        60       FIXPVA
          5        60       FIXPVA
          6        60       FIXPVA
          7        60       FIXPVA
          8        60       FIXPVA
          9        60       FIXPVA

     ------------------------------
      FIXPVA TESSELLATION FOR PCM
         PEIFENG SU AND HUI LI
     UNIVERSITY OF NEBRASKA-LINCOLN
     ------------------------------


     INPUT FOR CAVITY DEFINITION 
     ---------------------------
     ATOM         COORDINATES           RADIUS 
      1   -4.6053   -0.0583   -0.0070    1.7000
      2   -3.0840    0.0184   -0.0208    1.7000
      3   -5.0351    0.7885   -0.5828    1.2000
      4   -4.9786   -0.0154    1.0381    1.2000
      5   -4.9363   -1.0120   -0.4694    1.2000
      6   -2.6485    1.2058    0.5829    1.5000
      7   -2.6986   -0.0535   -1.0632    1.2000
      8   -2.6676   -0.8409    0.5460    1.2000
      9   -2.7694    1.9273   -0.0884    1.2000

 MEMORY USED TO GENERATE CAVITY=    228262


 TOTAL NUMBER OF SPHERES=     9
 SPHERE           CENTER  (X,Y,Z) (A)               RADIUS (A)      AREA(A*A)
     1  -4.605310000  -0.058350000  -0.007030000   2.040000000   9.097322023
     2  -3.084000000   0.018430000  -0.020770000   2.040000000   4.804587855
     3  -5.035060000   0.788520000  -0.582790000   1.440000000   6.677491207
     4  -4.978640000  -0.015410000   1.038090000   1.440000000   7.637675796
     5  -4.936280000  -1.012050000  -0.469420000   1.440000000   8.129585851
     6  -2.648500000   1.205800000   0.582940000   1.800000000  12.877747754
     7  -2.698630000  -0.053510000  -1.063220000   1.440000000   7.426539740
     8  -2.667630000  -0.840900000   0.546000000   1.440000000   7.477964995
     9  -2.769410000   1.927290000  -0.088360000   1.440000000   7.706648736

 TOTAL NUMBER OF TESSERAE=     179
 SURFACE AREA=    71.83556396(A**2)    CAVITY VOLUME=     61.59602402 (A**3)
 CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%

          THE SOLUTE IS ENCLOSED IN ONE CAVITY
 DONE CHECKING SEPARATION.
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%
 
 ..... DONE GENERATING CAVITY .....
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 100.00%
 NUCLEI-NUCLEAR CHARGE POLARIZATION ADJUSTMENT TO VNN=        0.0000000000

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

     NUCLEAR ENERGY =        81.7150237532
     MAXIT =   30     NPUNCH=    2
     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  DEM=F  SOSCF=T
     DENSITY MATRIX CONV=  1.00E-05
     SOSCF WILL OPTIMIZE     104 ORBITAL ROTATIONS, SOGTOL=   0.250
     MEMORY REQUIRED FOR RHF ITERS=     92659 WORDS.

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
          ---------------START SECOND ORDER SCF---------------
   1  0  0     -152.1314941887  -152.1314941887   0.015567806   0.003395102
   2  1  0     -152.1316689053    -0.0001747166   0.002744034   0.000978710
   3  2  0     -152.1316741868    -0.0000052816   0.000886795   0.000154325
   4  3  0     -152.1316745234    -0.0000003365   0.000095522   0.000029512
   5  4  0     -152.1316745359    -0.0000000125   0.000048937   0.000011195
   6  5  0     -152.1316745375    -0.0000000016   0.000001792   0.000000999
   7  6  0     -152.1316745375     0.0000000000   0.000000484   0.000000256

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       2.0 SECONDS (       0.3 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS     -152.1316745375 AFTER   7 ITERATIONS
  
   PCM ASC=     -0.0062999179
   GCAVP  =      0.0000000000
   GDISP  =      0.0000000000
   GREP   =      0.0000000000

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

                      1          2          3          4          5
                  -20.2483   -11.0905   -11.0366    -1.2866    -0.9584
                     A          A          A          A          A   
    1  C  1  S   -0.000014  -0.002106   0.991992  -0.020640  -0.180756
    2  C  1  S    0.000290  -0.005830   0.037229   0.048579   0.505874
    3  C  1  X    0.000187  -0.004288   0.000092   0.022724   0.059375
    4  C  1  Y    0.000184  -0.000309  -0.000006   0.006685  -0.004220
    5  C  1  Z    0.000102  -0.000001  -0.000023   0.002025  -0.004564
    6  C  2  S    0.000539   0.992139   0.003109  -0.088810  -0.131197
    7  C  2  S   -0.004608   0.035845  -0.005751   0.223115   0.373331
    8  C  2  X   -0.001343  -0.000157   0.004277   0.027269  -0.110059
    9  C  2  Y   -0.003562  -0.000359   0.000150   0.091794  -0.061487
   10  C  2  Z   -0.001860  -0.000084  -0.000073   0.039376  -0.024427
   11  H  3  S    0.000089   0.000029  -0.006754   0.007531   0.124140
   12  H  4  S   -0.000067   0.000008  -0.006745   0.007986   0.122991
   13  H  5  S   -0.000068   0.000056  -0.006756   0.005244   0.129235
   14  O  6  S    0.994160   0.000425   0.000000  -0.222270   0.066685
   15  O  6  S    0.026047  -0.004625   0.000206   0.795602  -0.269664
   16  O  6  X   -0.001462   0.000827   0.000010  -0.044148  -0.036345
   17  O  6  Y   -0.000528   0.002649  -0.000105  -0.026161  -0.089212
   18  O  6  Z   -0.003699   0.000942  -0.000062  -0.102571   0.005564
   19  H  7  S    0.000437  -0.006717   0.000042   0.027129   0.093681
   20  H  8  S    0.000307  -0.006789   0.000036   0.026892   0.096520
   21  H  9  S   -0.005679  -0.001052  -0.000028   0.136422  -0.093559

                      6          7          8          9         10
                   -0.7889    -0.6249    -0.5699    -0.5323    -0.4963
                     A          A          A          A          A   
    1  C  1  S    0.122155  -0.006480   0.004204  -0.007436   0.002853
    2  C  1  S   -0.376107   0.022104  -0.012566   0.023862  -0.012244
    3  C  1  X    0.146086  -0.029453   0.092805  -0.368549  -0.202942
    4  C  1  Y   -0.015101  -0.019826   0.372931   0.019483   0.157241
    5  C  1  Z   -0.005681   0.216845  -0.019122  -0.212262   0.436141
    6  C  2  S   -0.150403   0.012162  -0.020458   0.024156  -0.000616
    7  C  2  S    0.478595  -0.025840   0.091329  -0.072662  -0.007370
    8  C  2  X    0.143981   0.016538  -0.129166   0.390166   0.233387
    9  C  2  Y   -0.070618  -0.002550   0.375039   0.124503  -0.018163
   10  C  2  Z   -0.021609   0.421317  -0.017890  -0.054475  -0.094105
   11  H  3  S   -0.161219  -0.085201   0.206440   0.243004  -0.026091
   12  H  4  S   -0.153392   0.172188  -0.035549  -0.054577   0.447847
   13  H  5  S   -0.137724  -0.040095  -0.287995   0.169446  -0.248578
   14  O  6  S    0.043187  -0.035801   0.027438  -0.024419   0.035121
   15  O  6  S   -0.187645   0.174145  -0.131068   0.121225  -0.177100
   16  O  6  X    0.014055  -0.041453  -0.263410   0.319490   0.144539
   17  O  6  Y   -0.211586  -0.281920  -0.256009  -0.325369   0.058260
   18  O  6  Z   -0.023166   0.274119  -0.077149   0.018362  -0.273599
   19  H  7  S    0.191844  -0.302083  -0.011721   0.108982   0.150159
   20  H  8  S    0.205153   0.141777  -0.250072  -0.034237   0.057491
   21  H  9  S   -0.147640  -0.278366  -0.143251  -0.234935   0.146526

                     11         12         13         14         15
                   -0.4676    -0.3992    -0.3468     0.5629     0.6152
                     A          A          A          A          A   
    1  C  1  S    0.002371  -0.007716  -0.032895   0.005601   0.000210
    2  C  1  S   -0.009953   0.030063   0.136158  -0.033285  -0.001500
    3  C  1  X   -0.026773   0.103602   0.315237   0.117340  -0.011700
    4  C  1  Y    0.396186   0.034337   0.041093   0.142160   0.575155
    5  C  1  Z   -0.146191   0.146221  -0.000811   0.267030  -0.235325
    6  C  2  S    0.004066   0.010529  -0.005167  -0.013097  -0.007542
    7  C  2  S   -0.035954  -0.043820   0.025067   0.022344   0.002749
    8  C  2  X    0.022900  -0.115264  -0.217683   0.146530   0.018844
    9  C  2  Y   -0.349985  -0.048875   0.020049   0.345484   0.698537
   10  C  2  Z    0.106399  -0.332609   0.056515   0.559391  -0.315765
   11  H  3  S    0.389552  -0.099344  -0.038995   0.048729  -0.617709
   12  H  4  S   -0.113563   0.148136  -0.062951  -0.268958   0.201794
   13  H  5  S   -0.273757  -0.122400  -0.107222   0.352205   0.431889
   14  O  6  S   -0.015627  -0.070324  -0.002776   0.109299   0.024230
   15  O  6  S    0.081400   0.372965   0.016293  -0.694316  -0.145617
   16  O  6  X    0.105045   0.186974   0.831170   0.213293   0.125251
   17  O  6  Y    0.254110   0.067640  -0.125122  -0.060606   0.353644
   18  O  6  Z    0.224877   0.612484  -0.271581   0.525223   0.143293
   19  H  7  S   -0.067357   0.324247  -0.205260   0.433193  -0.307227
   20  H  8  S    0.320790  -0.251874  -0.097711  -0.169889   0.695048
   21  H  9  S    0.086351  -0.261913  -0.006490   0.761017  -0.168365

                     16         17         18         19         20
                    0.6683     0.6931     0.7051     0.7430     0.7583
                     A          A          A          A          A   
    1  C  1  S    0.009597  -0.011585  -0.158298  -0.184485   0.044668
    2  C  1  S   -0.057291   0.044467   0.989504   1.143426  -0.278864
    3  C  1  X    0.165131   1.060036  -0.143452   0.050690  -0.045979
    4  C  1  Y   -0.242953   0.056575   0.044671   0.112883   0.859040
    5  C  1  Z   -0.679053   0.081355   0.165045  -0.357478  -0.215190
    6  C  2  S   -0.037671   0.101026  -0.117383   0.176090  -0.033645
    7  C  2  S    0.238891  -0.602488   0.714152  -1.061108   0.242580
    8  C  2  X    0.258409   0.810465   0.680770   0.075832  -0.003658
    9  C  2  Y   -0.062584  -0.017379  -0.081379  -0.039718  -0.734805
   10  C  2  Z   -0.311523  -0.014140  -0.062972   0.248973   0.199385
   11  H  3  S   -0.101671   0.357204  -0.406746  -0.706137  -0.550273
   12  H  4  S    0.725329   0.223475  -0.599404  -0.177700   0.256554
   13  H  5  S   -0.403797   0.334649  -0.338157  -0.524349   0.658325
   14  O  6  S    0.048906  -0.021329   0.024390  -0.022857  -0.023013
   15  O  6  S   -0.322309   0.140459  -0.146182   0.137586   0.150840
   16  O  6  X   -0.013546  -0.148568  -0.024394  -0.099015  -0.075451
   17  O  6  Y   -0.377569   0.117878   0.355692  -0.281494  -0.208045
   18  O  6  Z    0.351926  -0.111582   0.101158  -0.106799  -0.150082
   19  H  7  S   -0.527379   0.009823  -0.557234   0.642617   0.041315
   20  H  8  S   -0.092450  -0.023318  -0.559003   0.322424  -0.633119
   21  H  9  S    0.643125  -0.225009  -0.098891   0.103216   0.064601

                     21
                    0.7875
                     A   
    1  C  1  S    0.036965
    2  C  1  S   -0.230772
    3  C  1  X   -0.038295
    4  C  1  Y   -0.224410
    5  C  1  Z   -0.648652
    6  C  2  S   -0.066277
    7  C  2  S    0.362933
    8  C  2  X    0.039715
    9  C  2  Y    0.205770
   10  C  2  Z    0.783842
   11  H  3  S   -0.043218
   12  H  4  S    0.587742
   13  H  5  S   -0.289684
   14  O  6  S    0.017456
   15  O  6  S   -0.104220
   16  O  6  X    0.105785
   17  O  6  Y    0.625946
   18  O  6  Z   -0.100102
   19  H  7  S    0.436657
   20  H  8  S   -0.393163
   21  H  9  S   -0.406372
 ...... END OF RHF CALCULATION ......
 CPU     0: STEP CPU TIME=     2.02 TOTAL CPU TIME=        2.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        2.2 SECONDS, CPU UTILIZATION IS 100.00%

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

          ---------------------------------------
          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             0.000002  -0.000796   2.003506   0.020907   0.836056
    2            -0.000611   2.003039  -0.000801   0.307898   0.530816
    3             0.000000   0.000000  -0.000902   0.001084   0.106483
    4             0.000000   0.000000  -0.000901   0.001072   0.106108
    5             0.000000   0.000001  -0.000903   0.000430   0.117550
    6             2.001226  -0.000428   0.000000   1.495631   0.147957
    7             0.000004  -0.000889   0.000001   0.010558   0.059999
    8             0.000003  -0.000905   0.000000   0.009755   0.064744
    9            -0.000625  -0.000022   0.000000   0.152666   0.030288

                      6          7          8          9         10

                  2.000000   2.000000   2.000000   2.000000   2.000000

    1             0.440117   0.188545   0.506870   0.570606   0.765819
    2             0.612726   0.615520   0.488304   0.485747   0.169645
    3             0.123010   0.024973   0.124102   0.167579   0.001350
    4             0.111189   0.099073   0.004223   0.007349   0.527577
    5             0.088458   0.005454   0.250188   0.082581   0.156857
    6             0.202734   0.490293   0.390768   0.528569   0.262222
    7             0.165311   0.302747   0.000797   0.032098   0.058050
    8             0.191393   0.062542   0.191750   0.003364   0.009560
    9             0.065061   0.210853   0.042999   0.122108   0.048919

                     11         12         13

                  2.000000   2.000000   2.000000

    1             0.506656   0.083437   0.251622
    2             0.322027   0.312511   0.131015
    3             0.372539   0.021574   0.003368
    4             0.031106   0.046151   0.008317
    5             0.183055   0.033118   0.024384
    6             0.306660   1.017786   1.474241
    7             0.008990   0.225583   0.086604
    8             0.252820   0.135654   0.020339
    9             0.016148   0.124187   0.000110

               ----- POPULATIONS IN EACH AO -----
                             MULLIKEN      LOWDIN
              1  C  1  S      1.99211     1.98526
              2  C  1  S      1.19187     1.02846
              3  C  1  X      0.96473     1.00665
              4  C  1  Y      1.01188     1.03470
              5  C  1  Z      1.01275     1.03557
              6  C  2  S      1.99231     1.98471
              7  C  2  S      1.16855     1.03874
              8  C  2  X      0.95729     0.99370
              9  C  2  Y      0.87881     0.91637
             10  C  2  Z      0.98087     1.00525
             11  H  3  S      0.94516     0.97389
             12  H  4  S      0.94127     0.97088
             13  H  5  S      0.94117     0.97008
             14  O  6  S      1.99766     1.99584
             15  O  6  S      1.82263     1.69367
             16  O  6  X      1.89206     1.89496
             17  O  6  Y      1.08755     1.11531
             18  O  6  Z      1.51776     1.52981
             19  H  7  S      0.94985     0.98381
             20  H  8  S      0.94102     0.97524
             21  H  9  S      0.81269     0.86710

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

             1           2           3           4           5

    1    4.7506791
    2    0.3578907   4.7027342
    3    0.3789551  -0.0214807   0.6285086
    4    0.3796800  -0.0210392  -0.0204647   0.6240544
    5    0.3775802  -0.0189944  -0.0195948  -0.0195950   0.6244318
    6   -0.0216063   0.2715467  -0.0008848  -0.0005792   0.0006358
    7   -0.0246869   0.3739603  -0.0022162   0.0017851  -0.0016447
    8   -0.0243882   0.3756959   0.0017991  -0.0025667  -0.0016012
    9   -0.0007573  -0.0424778   0.0005374  -0.0000096  -0.0000459

             6           7           8           9

    6    7.8443637
    7   -0.0155547   0.6479652
    8   -0.0189588  -0.0229488   0.6303622
    9    0.2586968  -0.0068076   0.0036259   0.5999302

          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
    1 C             6.173346   -0.173346         6.090646   -0.090646
    2 C             5.977836    0.022164         5.938763    0.061237
    3 H             0.945159    0.054841         0.973890    0.026110
    4 H             0.941265    0.058735         0.970885    0.029115
    5 H             0.941172    0.058828         0.970078    0.029922
    6 O             8.317659   -0.317659         8.229585   -0.229585
    7 H             0.949852    0.050148         0.983814    0.016186
    8 H             0.941019    0.058981         0.975241    0.024759
    9 H             0.812692    0.187308         0.867099    0.132901

          -------------------------------
          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
          -------------------------------

                   BOND                       BOND                       BOND
  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
    1   2  1.523  0.990        1   3  1.111  0.982        1   4  1.111  0.982
    1   5  1.110  0.981        2   6  1.401  0.984        2   7  1.114  0.965
    2   8  1.110  0.967        6   9  0.993  0.941

                       TOTAL       BONDED        FREE
      ATOM            VALENCE     VALENCE     VALENCE
    1 C                 3.964       3.964       0.000
    2 C                 3.928       3.928       0.000
    3 H                 0.997       0.997       0.000
    4 H                 0.997       0.997       0.000
    5 H                 0.997       0.997       0.000
    6 O                 1.983       1.983       0.000
    7 H                 0.997       0.997       0.000
    8 H                 0.997       0.997       0.000
    9 H                 0.965       0.965       0.000

    **** A SOLVENT MODEL IS IN USE IN THIS RUN ****
 ELECTRICAL PROPERTIES (MOMENTS, DENSITY, FIELD/GRADIENT, AND/OR POTENTIAL)
 ARE COMPUTED USING THE SOLVATED SYSTEM'S DENSITY MATRIX, BUT
 ONLY WITH AO INTEGRAL CONTRIBUTIONS FROM THE QUANTUM SOLUTE.
 THE ONE EXCEPTION IS THE DIPOLE, WHICH IS ALSO PRINTED FOR THE TOTAL SYSTEM.

          ----------------------------
          SOLUTE ELECTROSTATIC MOMENTS
          ----------------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -6.480814    0.804775    0.343368        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -0.581523   -0.070930   -1.488815    1.599928

          ----------------------------
          SYSTEM ELECTROSTATIC MOMENTS
          ----------------------------

 POINT   1           X           Y           Z (BOHR)    CHARGE
                -6.480814    0.804775    0.343368        0.00 (A.U.)
         DX          DY          DZ         /D/  (DEBYE)
    -0.581523   -0.070930   -1.488815    1.599928
 INCLUDING PCM SURFACE CHARGES, TOTAL CHARGE=   -0.006300, AND TOTAL DIPOLE IS
         DX          DY          DZ         /D/  (DEBYE)
     0.003280    0.048931   -0.050756    0.070577
 ...... END OF PROPERTY EVALUATION ......
 CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        2.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        2.2 SECONDS, CPU UTILIZATION IS 100.00%

             ----------------------------------------------
             -------   RESULTS OF PCM CALCULATION   -------
             ----------------------------------------------

 FREE ENERGY IN SOLVENT = <PSI| H(0)+V/2 |PSI>       =     -152.1316745375 A.U.
 INTERNAL ENERGY IN SOLVENT = <PSI| H(0) |PSI>       =     -152.1277387483 A.U.
 DELTA INTERNAL ENERGY =  <D-PSI| H(0) |D-PSI>       =        0.0000000000 A.U.
 ELECTROSTATIC INTERACTION                           =       -0.0039357892 A.U.
 PIEROTTI CAVITATION ENERGY                          =        0.0000000000 A.U.
 DISPERSION FREE ENERGY                              =        0.0000000000 A.U.
 REPULSION FREE ENERGY                               =        0.0000000000 A.U.
 TOTAL INTERACTION (DELTA + ES + CAV + DISP + REP)   =       -0.0039357892 A.U.
 TOTAL FREE ENERGY IN SOLVENT                        =     -152.1316745375 A.U.

 FREE ENERGY IN SOLVENT       =      -95464.08 KCAL/MOL
 INTERNAL ENERGY IN SOLVENT   =      -95461.61 KCAL/MOL
 DELTA INTERNAL ENERGY        =           0.00 KCAL/MOL
 ELECTROSTATIC INTERACTION    =          -2.47 KCAL/MOL
 PIEROTTI CAVITATION ENERGY   =           0.00 KCAL/MOL
 DISPERSION FREE ENERGY       =           0.00 KCAL/MOL
 REPULSION FREE ENERGY        =           0.00 KCAL/MOL
 TOTAL INTERACTION            =          -2.47 KCAL/MOL
 TOTAL FREE ENERGY IN SOLVENT =      -95464.08 KCAL/MOL

           -----  ENERGY CHANGE FROM GAS PHASE TO SOLVENT  -----
              ELEC          ELEC+CAV    ELEC+CAV+DIS+REP
            -2.349            -2.349              -2.349 KCAL/MOL

 -INTERNAL ENERGY IN SOLVENT-
    OMITS ES,CAV,DISP,REP (USES SOLVATED ORBITALS IN THE GAS PHASE HAMILTONIAN)
 -FREE ENERGY IN SOLVENT-
    INCLUDES ES+DISP+REP WHICH ARE IN THE SELF-CONSISTENT WAVEFUNCTION.
 -TOTAL FREE ENERGY IN SOLVENT-
    INCLUDES ES+DISP+REP+CAV, MEANING CAVITATION IS NOT IN THE SCF ENERGY.

 .... DONE PRINTING PCM SOLVENT SUMMARY ....
 CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        2.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        2.2 SECONDS, CPU UTILIZATION IS 100.00%
                   580000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Fri Dec 23 13:01:08 2016
 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 1.625000 + 0.015625 = 1.640625
 1: 1.343750 + 0.031250 = 1.375000
 2: 1.875000 + 0.078125 = 1.953125
 3: 0.828125 + 0.031250 = 0.859375
 4: 0.812500 + 0.046875 = 0.859375
 5: 0.000000 + 0.000000 = 0.000000
 6: 0.000000 + 0.000000 = 0.000000
 7: 0.000000 + 0.015625 = 0.015625
 ----------------------------------------
           Disk usage (in bytes)       
 ========================================
 ----------------------------------------
            Local date and time          
 ========================================
pet 23.12.2016. - 13:01:15.10                          
