
 Primary working directories:    /scratch/15189
 Secondary working directories:  /scratch/15189

 CPU=Opteron 2190.691:2190.691 MHz
 Using default tuning parameters for Opteron_acml_i8
 mxmblk= 64  mxmbln= 64  ncache= 131072  mindgm=  8  mindgv= 32  mindgc= 16  mindgl=  5  mindgr=  1  noblas=0  nroll=2  minvec=7
 default implementation of scratch files=df  

 ***,Xe
 memory,200,M
 gprint,distance=1,angle=1
 geometry={X,Y,ANGSTROM
 Xe
 }
 basis={
                                                                                 !
                                                                                 !  Literature Citation
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                            !Ga-As,In-Sb, Tl-Bi   : K.A. Peterson, J. Chem. Phys., in press (2003).
                                                    !Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dol
                                                                                 !, J. Chem. Phys., in press (2003).
                                                                                 !Hg: K.A. Peterson, to be published.
                                                                                 !
                                                                                 !  POLARIZATION AND/OR DIFFUSE FUNCTIONS
                                                                                 !Elements                             References
                                                                                 !--------                             ----------
                                                            !Ga-As,In-Sb, Tl-Bi   : K.A. Peterson, J. Chem. Phys., in press (2003).
                                                    !Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dol
                                                                                 !, J. Chem. Phys., in press (2003).
                                                                                 !
                                                                  ! XENON        (12s,11p,9d,1f) -> [5s,4p,3d,1f] matched with Stut
                                                                                 ! XENON        Diffuse (1s,1p,1d,1f)
 s,XE,0.645640000E+04,0.974061000E+03,0.214429000E+03,0.313308000E+02,0.196130000E+02,0.888609000E+01,0.232508000E+01,0.118422000E+01,0.426854000E+00,0.201645000E+00,0.921780000E-01,0.114300000E+00,0.476000000E-01
 c,1.11, 0.250000000E-03, 0.163000000E-02, 0.473300000E-02,-0.336990000E-01, 0.243931000E+00,-0.764653000E+00, 0.900794000E+00, 0.441513000E+00, 0.214160000E-01,-0.308800000E-02, 0.851000000E-03
 c,1.11,-0.130000000E-03,-0.885000000E-03,-0.235800000E-02, 0.729100000E-02,-0.926390000E-01, 0.353795000E+00,-0.615830000E+00,-0.413060000E+00, 0.579334000E+00, 0.625462000E+00, 0.142337000E+00
 c,9.9, 0.100000000E+01
 c,10.10, 0.100000000E+01
 c,12.12, 0.100000000E+01
 c,13.13, 0.100000000E+01
 p,XE,0.191170000E+03,0.225178000E+02,0.100604000E+02,0.555762000E+01,0.269625000E+01,0.130764000E+01,0.530675000E+00,0.222461000E+00,0.868810000E-01,0.695300000E+00,0.113500000E+00,0.420000000E-01
 c,1.9, 0.765000000E-03, 0.369520000E-01,-0.280688000E+00, 0.142717000E+00, 0.635654000E+00, 0.393257000E+00, 0.410560000E-01,-0.225100000E-02, 0.774000000E-03
 c,1.9,-0.329000000E-03,-0.127810000E-01, 0.108274000E+00,-0.720510000E-01,-0.284580000E+00,-0.185205000E+00, 0.358336000E+00, 0.588394000E+00, 0.257245000E+00
 c,10.10, 0.100000000E+01
 c,11.11, 0.100000000E+01
 c,12.12, 0.100000000E+01
 d,XE,0.142971000E+03,0.413057000E+02,0.109222000E+02,0.682408000E+01,0.366696000E+01,0.198289000E+01,0.105399000E+01,0.529903000E+00,0.219200000E+00,0.917000000E-01
 c,1.9, 0.736000000E-03, 0.537200000E-02,-0.288270000E-01, 0.119910000E+00, 0.332464000E+00, 0.389209000E+00, 0.248359000E+00, 0.776110000E-01, 0.736600000E-02
 c,8.8, 0.100000000E+01
 c,9.9, 0.100000000E+01
 c,10.10, 0.100000000E+01
 f,XE,0.477900000E+00,0.228700000E+00
 c,1.1, 0.100000000E+01
 c,2.2, 0.100000000E+01
  
  
                                                                                 ! Effective Core Potentials
                                                                                 ! -------------------------
 ECP,xe,28,4;
 1;                                                                              ! G POTENTIAL
 2, 1.00000000,.000000000;
 3;                                                                              ! S-G POTENTIAL
 2, 40.0051840,49.9979620;
 2, 17.8122140,281.013303;
 2, 9.30415000,61.5382550;
 4;                                                                              ! P-G POTENTIAL
 2, 15.7017720,67.4391420;
 2, 15.2586080,134.874711;
 2, 9.29218400,14.6633000;
 2, 8.55900300,29.3547300;
 6;                                                                              ! D-G POTENTIAL
 2, 15.1856000,35.4369080;
 2, 14.2845000,53.1957720;
 2, 7.12188900,9.04623200;
 2, 6.99196300,13.2236810;
 2,0.623946000,.084853000;
 2,0.647284000,.044155000;
 4;                                                                              ! F-G POTENTIAL
 2, 20.8815570,-23.089295;
 2, 20.7834430,-30.074475;
 2, 5.25338900,-.28822700;
 2, 5.36118800,-.38692400;
 }
  
 {RHF}
  
  

 Variables initialized (517), CPU time= 0.01 sec
 Commands  initialized (293), CPU time= 0.02 sec, 434 directives.
 Default parameters read. Elapsed time= 0.05 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2006.1 linked 19 Sep 2006 09:53:25


 **********************************************************************************************************************************
 LABEL *   Xe                                                                            
 Linux-2.6.4-52-smp/f08(x86_64) 64 bit version (pgf6.1-6/acml)                           DATE:  27-Jul-07         TIME: 20:13:48  
 **********************************************************************************************************************************

 Patch level:      34
 **********************************************************************************************************************************


 Variable memory set to  200000000 words,  buffer space   230000 words



 Recomputing integrals since basis changed


 Using spherical harmonics


1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Atom
 User-specified symmetry elements: X,Y
 Symmetry elements: X,Y
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz

 Point group  C2v 



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  XE     26.00    0.000000000    0.000000000    0.000000000

 NUCLEAR CHARGE:                   26
 NUMBER OF PRIMITIVE AOS:         129
 NUMBER OF SYMMETRY AOS:          113
 NUMBER OF CONTRACTIONS:           55   (  23A1  +  13B1  +  13B2  +   6A2  )
 NUMBER OF CORE ORBITALS:           9   (   4A1  +   2B1  +   2B2  +   1A2  )
 NUMBER OF VALENCE ORBITALS:        4   (   2A1  +   1B1  +   1B2  +   0A2  )


 NUCLEAR REPULSION ENERGY    0.00000000

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 2 2 2 2   2 3 4 3 4 3 4 3 4 5   6 5 6
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 1 1 2 2 2 2 3   4 3 4
 EXTRA SYMMETRY OF AOS IN SYMMETRY 3:   1 1 1 1 1 2 2 2 2 3   4 3 4
 EXTRA SYMMETRY OF AOS IN SYMMETRY 4:   1 1 1 1 2 2

 Eigenvalues of metric

         1 0.254E-02 0.749E-02 0.104E-01 0.494E-01 0.973E-01 0.973E-01 0.154E+00 0.258E+00
         2 0.104E-01 0.973E-01 0.154E+00 0.258E+00 0.258E+00 0.438E+00 0.557E+00 0.109E+01
         3 0.104E-01 0.973E-01 0.154E+00 0.258E+00 0.258E+00 0.438E+00 0.557E+00 0.109E+01
         4 0.973E-01 0.258E+00 0.438E+00 0.109E+01 0.174E+01 0.238E+01


 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     1.573 MB (compressed) written to integral file ( 54.2%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:     321188.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:     321188      RECORD LENGTH: 524288

 Memory used in sort:       0.88 MW

 SORT1 READ     339685. AND WROTE     133106. INTEGRALS IN    1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.02 SEC
 SORT2 READ     133106. AND WROTE     321188. INTEGRALS IN    6 RECORDS. CPU TIME:     0.04 SEC, REAL TIME:     0.04 SEC

 FILE SIZES:   FILE 1:    3.4 MBYTE,  FILE 4:    4.2 MBYTE,   TOTAL:    7.6 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        2.57       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         1.50      1.34
 REAL TIME  *         1.69 SEC
 DISK USED  *         8.09 MB      
 **********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:      13+   13-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 Orbital guess generated from atomic densities.  Occupancy:    6   3   3   1

 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00      -328.29866877    486.592321   0.000000   0.000000   0.000000    0
    2      0.000D+00      0.269D-04      -328.29866903    486.592385   0.000000   0.000000   0.000000    1
    3      0.106D-03      0.674D-05      -328.29866905    486.590682   0.000000   0.000000   0.000000    2
    4      0.302D-04      0.188D-05      -328.29866905    486.590993   0.000000   0.000000   0.000000    3
    5      0.485D-05      0.116D-06      -328.29866905    486.590964   0.000000   0.000000   0.000000    0

 Final occupancy:   6   3   3   1

 !RHF STATE 1.1 ENERGY               -328.298669046007
 Nuclear energy                         0.00000000
 One-electron energy                 -571.59415084
 Two-electron energy                  243.29548180
 Virial quotient                       -2.61428476
 !RHF STATE 1.1 DIPOLE MOMENT           0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      20        2.57       500      610      700      900      950      970     1000     1100     1400     1410   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V 
                                         1420     1200     1210     1080     1600      129      960     1650     1300     1700   
                                          ECP      H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER   

              2       3        0.27       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *         1.52      0.02      1.34
 REAL TIME  *         1.72 SEC
 DISK USED  *         8.09 MB      
 **********************************************************************************************************************************

        RHF-SCF 
   -328.29866905
 **********************************************************************************************************************************
 Variable memory released
This job was run on f08
Fri Jul 27 20:13:50 EDT 2007
Filesystem           1K-blocks      Used Available Use% Mounted on
/dev/sda1              3357396    948604   2408792  29% /
tmpfs                  2032748        12   2032736   1% /dev/shm
/dev/sda4             56563132     32848  56530284   1% /scratch
/dev/sda2              3357460   1244388   2113072  38% /usr
f00.chem.emory.edu:/libs
                      12389324   8260424   3499556  71% /libs
f00.chem.emory.edu:/libs2
                      12586488   6484144   6102344  52% /libs2
f00.chem.emory.edu:/usr/local
                      12586488    888360  11698128   8% /usr/local
f00.chem.emory.edu:/usr/pgi
                       8393656   4657956   3735700  56% /usr/pgi
f00.chem.emory.edu:/private
                      25164988   6433268  18731720  26% /private
f00.chem.emory.edu:/fire/emerson
                      12586488   7539868   5046620  60% /fire/emerson
f00.chem.emory.edu:/fire/morokuma
                      12586488  11454264   1132224  92% /fire/morokuma
f00.chem.emory.edu:/fire/lin
                       8393656   6535616   1858040  78% /fire/lin
f00.chem.emory.edu:/fire/bowman
                       8393656   5375276   3018380  65% /fire/bowman
f00.chem.emory.edu:/fire/liotta
                       8393656   2280828   6112828  28% /fire/liotta
f00.chem.emory.edu:/fire/heaven
                       4200824   1860712   2340112  45% /fire/heaven
f00.chem.emory.edu:/fire/kindt
                       8393656   7188292   1205364  86% /fire/kindt
f00.chem.emory.edu:/fire/hill
                       4200824     32840   4167984   1% /fire/hill
f00.chem.emory.edu:/fire/chemistry
                       4200824   1347732   2853092  33% /fire/chemistry
f00.chem.emory.edu:/fire/physics
                       4200824    999144   3201680  24% /fire/physics
f00.chem.emory.edu:/fire/mathcs
                       4200824     76064   4124760   2% /fire/mathcs
f00.chem.emory.edu:/firechk/emerson
                      12586488   4003044   8583444  32% /firechk/emerson
f00.chem.emory.edu:/firechk/morokuma
                      12586488   6477460   6109028  52% /firechk/morokuma
f00.chem.emory.edu:/firechk/lin
                       8393656   5570460   2823196  67% /firechk/lin
f00.chem.emory.edu:/firechk/bowman
                       8393656     96412   8297244   2% /firechk/bowman
f00.chem.emory.edu:/firechk/liotta
                       8393656   3545060   4848596  43% /firechk/liotta
f00.chem.emory.edu:/firechk/heaven
                       4200824     32840   4167984   1% /firechk/heaven
f00.chem.emory.edu:/firechk/kindt
                       8393656    366948   8026708   5% /firechk/kindt
f00.chem.emory.edu:/firechk/hill
                       4200824     32840   4167984   1% /firechk/hill
f00.chem.emory.edu:/firechk/chemistry
                       4200824     38308   4162516   1% /firechk/chemistry
f00.chem.emory.edu:/firechk/physics
                       4200824     32840   4167984   1% /firechk/physics
f00.chem.emory.edu:/firechk/mathcs
                       4200824     32840   4167984   1% /firechk/mathcs
f00.chem.emory.edu:/fire/edmondson
                       4192764   2007064   2185700  48% /fire/edmondson
f00.chem.emory.edu:/firechk/edmondson
                       4192764     32840   4159924   1% /firechk/edmondson
f00.chem.emory.edu:/fire/econ
                       4192764    275548   3917216   7% /fire/econ
f00.chem.emory.edu:/firechk/econ
                       4192764     32840   4159924   1% /firechk/econ
f00.chem.emory.edu:/fire/trial
                       1048540     32856   1015684   4% /fire/trial
f00.chem.emory.edu:/firechk/trial
                       1048540     32840   1015700   4% /firechk/trial
f00.chem.emory.edu:/usr/pgif
                       8393656   4657956   3735700  56% /usr/pgif
