
 Primary working directories    : /tmp/glen
 Secondary working directories  : /tmp/glen
 Wavefunction directory         : /home/glen/wfu/
 Main file repository           : /tmp/glen/
 
 cpu       : Intel(R) Xeon(R) CPU           E5430  @ 2.66GHz 2660.007 MHz
 FC        : /opt/intel/fce/10.1.018/bin/ifort
 FCVERSION : 10.1
 BLASLIB   : -L/opt/intel/mkl/10.0.4.023/lib/em64t -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lguide -openmp
 id        : pitt

 mxmblk=64; mxmbln=64; ncache=16384; mindgm=32; mindgv=32; mindgc=24; mindgl=8; mindgr=4; noblas=0; nroll=2; minvec=7
 default implementation of scratch files=df  

 ***,benzene DMA test
 memory,150,m
 gdirect
 geomtyp=xyz
 geom={noorient,angstrom
 12
 benzene xy plane
 C       0.000000        1.420000        0.000000
 C       1.229756        0.710000        0.000000
 C       1.229756        -0.710000       0.000000
 C       0.000000        -1.420000       0.000000
 C       -1.229756       -0.710000       0.000000
 C       -1.229756       0.710000        0.000000
 H       0.000001        2.510000        0.000000
 H       2.173725        1.254999        0.000000
 H       2.173724        -1.255000       0.000000
 H       0.000000        -2.510000       0.000000
 H       -2.173724       -1.255000       0.000000
 H       -2.173724       1.255000        0.000000
 }
 basis=6-311g*
  
 hf
 mp2
 dma;limit,,2;
  

 Variables initialized (599), CPU time= 0.01 sec
 Commands  initialized (355), CPU time= 0.00 sec, 460 directives.
 Default parameters read. Elapsed time= 0.03 sec
 Checking input...
 Passed
1


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

                                    Version 2008.1 linked 24 Sep 2008 15:36:09


 **********************************************************************************************************************************
 LABEL *   benzene DMA test                                                              
 Linux-2.6.25.6-27.fc8/tesla1(x86_64) 64 bit version                                     DATE:   5-Nov-08         TIME: 12:40:08  
 **********************************************************************************************************************************

 Patch level:      5
 **********************************************************************************************************************************
 SETTING GEOMTYP        =    XYZ

 Variable memory set to  150000000 words,  buffer space   230000 words
 
 SETTING BASIS          =    6-311G*


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry C      S 6-311G               selected for orbital group  1
 Library entry C      P 6-311G               selected for orbital group  1
 Library entry C      D 6-311G*              selected for orbital group  1
 Library entry H      S 6-311G               selected for orbital group  2

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

 Geometry written to block  1 of record 700


 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  C       6.00    0.000000000    2.683411107    0.000000000
   2  C       6.00    2.323902048    1.341705553    0.000000000
   3  C       6.00    2.323902048   -1.341705553    0.000000000
   4  C       6.00    0.000000000   -2.683411107    0.000000000
   5  C       6.00   -2.323902048   -1.341705553    0.000000000
   6  C       6.00   -2.323902048    1.341705553    0.000000000
   7  H       1.00    0.000001890    4.743212590    0.000000000
   8  H       1.00    4.107744935    2.371604405    0.000000000
   9  H       1.00    4.107743045   -2.371606295    0.000000000
  10  H       1.00    0.000000000   -4.743212590    0.000000000
  11  H       1.00   -4.107743045   -2.371606295    0.000000000
  12  H       1.00   -4.107743045    2.371606295    0.000000000

 Bond lengths in Bohr (Angstrom)

 1-2  2.683410987  1-6  2.683410987  1-7  2.059801483  2-3  2.683411107  2-8  2.059802682
     (1.419999936)     (1.419999936)     (1.090000000)     (1.420000000)     (1.090000634)

  3- 4  2.683410987   3- 9  2.059801990   4- 5  2.683410987   4-10  2.059801483   5- 6  2.683411107
       (1.419999936)       (1.090000268)       (1.419999936)       (1.090000000)       (1.420000000)

  5-11  2.059801990   6-12  2.059801990
       (1.090000268)       (1.090000268)

 Bond angles

  1- 2- 3  120.00000148   1- 2- 8  120.00007847   1- 6- 5  120.00000148   1- 6-12  120.00000666

  2-1-6  119.99999704   2-1-7  119.99994892   2-3-4  120.00000148   2-3-9  119.99999186

  3- 2- 8  119.99992005   3- 4- 5  119.99999704   3- 4-10  120.00000148   4- 3- 9  120.00000666

  4- 5- 6  120.00000148   4- 5-11  120.00000666   5- 4-10  120.00000148   5- 6-12  119.99999186

  6- 1- 7  120.00005405   6- 5-11  119.99999186

 NUCLEAR CHARGE:                   42
 NUMBER OF PRIMITIVE AOS:         222
 NUMBER OF SYMMETRY AOS:          216
 NUMBER OF CONTRACTIONS:          126   (  96A'  +  30A"  )
 NUMBER OF CORE ORBITALS:           6   (   6A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:       30   (  24A'  +   6A"  )


 NUCLEAR REPULSION ENERGY  200.25955096


 Eigenvalues of metric

         1 0.262E-03 0.302E-02 0.302E-02 0.304E-02 0.445E-02 0.445E-02 0.106E-01 0.106E-01
         2 0.528E-01 0.115E+00 0.115E+00 0.188E+00 0.188E+00 0.231E+00 0.248E+00 0.320E+00
 

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        2.65       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.14      0.07
 REAL TIME  *         0.15 SEC
 DISK USED  *         3.51 MB      
 **********************************************************************************************************************************

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


 NUMBER OF ELECTRONS:      21+   21-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 INTEGRAL THRESHOLDS:       1.00E-11 (Initial)    1.00E-11 (Final)
 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:   18   3

 Molecular orbital dump at record        2100.2

 Direct Fock-matrix evaluation.        Authors: Roland Lindh & Martin Schuetz (1993/96)

 Integral Threshold:                  0.1D-10
 Threshold for writing integrals:     0.1D-06
 Prescreening on density matrix:        ON 
 Calculation will be performed fully direct        

 ITERATION   DDIFF            GRAD            ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   CPU(IT)  CPU(TOT)
    1      0.000D+00      0.000D+00      -230.68277927    554.269975   0.000000   0.000000   0.000000    0      4.9      6.7   diag
    2      0.000D+00      0.500D-02      -230.72995820    550.742506   0.000000   0.000000   0.000000    1      4.2     10.8   diag
    3      0.380D-02      0.173D-02      -230.73462391    552.481112   0.000000   0.000000   0.000000    2      4.2     15.0   diag
    4      0.167D-02      0.607D-03      -230.73530420    551.997525   0.000000   0.000000   0.000000    3      4.1     19.1   diag
    5      0.616D-03      0.473D-04      -230.73531072    552.003315   0.000000   0.000000   0.000000    4      3.9     23.0   diag
    6      0.106D-03      0.511D-05      -230.73531080    552.001707   0.000000   0.000000   0.000000    5      3.7     26.7   diag
    7      0.977D-05      0.789D-06      -230.73531080    552.001957   0.000000   0.000000   0.000000    0      3.4     30.0   orth
 
 Final occupancy:  18   3
 
 !RHF STATE 1.1 Energy               -230.735310797470
 Nuclear energy                       200.25955096
 One-electron energy                 -706.99584000
 Two-electron energy                  276.00097825
 Virial quotient                       -1.00285577
 !RHF STATE 1.1 Dipole moment           0.00000012    -0.00000018     0.00000000
 Dipole moment /Debye                   0.00000032    -0.00000045     0.00000000

 Orbital energies:

         1.1          2.1          3.1          4.1          5.1          6.1          7.1          8.1          9.1         10.1
    -11.243841   -11.243338   -11.243338   -11.242245   -11.242245   -11.241709    -1.133479    -1.004938    -1.004938    -0.818113

        11.1         12.1         13.1         14.1         15.1         16.1         17.1         18.1         19.1         20.1
     -0.818113    -0.699905    -0.647934    -0.607449    -0.584181    -0.584181    -0.493937    -0.493937     0.153445     0.183660

         1.2          2.2          3.2          4.2          5.2
     -0.489313    -0.329904    -0.329904     0.128605     0.128605


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.67       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700      960(1)
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER    ABASIS    
 
              2       3        0.67       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL        HF       INT
 CPU TIMES  *        30.18     30.04      0.07
 REAL TIME  *        30.80 SEC
 DISK USED  *         4.99 MB      
 **********************************************************************************************************************************


1PROGRAM * MP2 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001

                    Integral-direct implementation by R. Lindh, M. Schuetz, and H.-J. Werner, 1997


 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06

 Number of core orbitals:           6 (   6   0 )
 Number of closed-shell orbitals:  15 (  12   3 )
 Number of external orbitals:     105 (  78  27 )
 
 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 Direct MP2 entered at time              0.00

 Integral Thresholds in transformation     1.0D-09 (AO)    1.0D-09 (SO)    1.0D-10 (Product)

 Disk space for sorting:                     40.90 MB
 Total memory available for dtraf:          149.53 MW

 Semi-direct algorithm used

 Paging enabled !
 Paging memory available to dtraf  :        147.07 MW
 Minimum Paging memory needed      :          0.17 MW
 Minimum memory needed by dtraf    :          2.63 MW
 Number of operators formed in this pass:      225
 DTRAF will do  1 out-of-core pages

 Integral pass  1 finished at time      5.09

 SCS-MP2 correlation energy:           -0.772901990393   (PS=  1.200000  PT=  0.333333)
 SCS-MP2 total energy:               -231.508212787861

 Norm of first-order wave function:     0.303909600163
 Coefficient of reference function:     0.875742161081
 
  Reference energy                   -230.735310797468
  MP2 singlet pair energy              -0.479783910739
  MP2 triplet pair energy              -0.316866370991
  MP2 correlation energy               -0.796650281731
 
 !MP2 Energy                         -231.531961079199


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.67       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700      960(1)
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER    ABASIS    
 
              2       3        0.67       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       MP2        HF       INT
 CPU TIMES  *        35.34      5.15     30.04      0.07
 REAL TIME  *        36.10 SEC
 DISK USED  *        59.76 MB      
 **********************************************************************************************************************************

1PROGRAM * DMA (Distributed multipole analysis)     Author: A.J. Stone
 
 Density matrix read from record         2100.2  Type=RHF/CHARGE (state 1.1)



 Site  1     1         x =  0.000000  y =  2.683411  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.121853

 |Q1| =   0.145944  Q11c =  -0.005010  Q11s =  -0.145858

 |Q2| =   0.211491  Q20  =  -0.166230  Q22c =   0.130533  Q22s =  -0.007584



 Site  2     2         x =  2.323902  y =  1.341706  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.121883

 |Q1| =   0.145865  Q11c =  -0.128753  Q11s =  -0.068551

 |Q2| =   0.211522  Q20  =  -0.166123  Q22c =  -0.071927  Q22s =  -0.109413



 Site  3     3         x =  2.323902  y = -1.341706  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.119503

 |Q1| =   0.143487  Q11c =  -0.124264  Q11s =   0.071744

 |Q2| =   0.220748  Q20  =  -0.171986  Q22c =  -0.069192  Q22s =   0.119845



 Site  4     4         x =  0.000000  y = -2.683411  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.124293

 |Q1| =   0.147990  Q11s =   0.147990

 |Q2| =   0.202079  Q20  =  -0.160153  Q22c =   0.123235



 Site  5     5         x = -2.323902  y = -1.341706  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.120634

 |Q1| =   0.144814  Q11c =   0.126646  Q11s =   0.070227

 |Q2| =   0.216034  Q20  =  -0.169268  Q22c =  -0.070375  Q22s =  -0.114309



 Site  6     6         x = -2.323902  y =  1.341706  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =  -0.123073

 |Q1| =   0.146945  Q11c =   0.125987  Q11s =  -0.075631

 |Q2| =   0.206750  Q20  =  -0.163191  Q22c =  -0.060158  Q22s =   0.111781



 Site  7     7         x =  0.000002  y =  4.743213  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11s =   0.109719

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =  -0.002051



 Site  8     8         x =  4.107745  y =  2.371604  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11c =   0.095019  Q11s =   0.054859

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =   0.001025  Q22s =   0.001777



 Site  9     9         x =  4.107743  y = -2.371606  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11c =   0.095019  Q11s =  -0.054859

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =   0.001026  Q22s =  -0.001776



 Site 10    10         x =  0.000000  y = -4.743213  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11s =  -0.109719

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =  -0.002051



 Site 11    11         x = -4.107743  y = -2.371606  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11c =  -0.095019  Q11s =  -0.054859

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =   0.001026  Q22s =   0.001776



 Site 12    12         x = -4.107743  y =  2.371606  z =  0.000000   Maximum rank =  2   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11c =  -0.095019  Q11s =   0.054859

 |Q2| =   0.006345  Q20  =  -0.006005  Q22c =   0.001026  Q22s =  -0.001776



 Total multipoles referred to origin at x =   0.000000,  y =    0.000000,  z =    0.000000

                    Q00  =   0.000000

 |Q1| =   0.000000

 |Q2| =   7.400986  Q20  =  -7.400986  Q22c =   0.000003  Q22s =   0.000001


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        2.67       500      610      700      900      950      970     1000      129      960     1100   
                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S 
                                         1400     1410     1200     1210     1080     1600     1650     1700      960(1)
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    OPER    ABASIS    
 
              2       3        0.67       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL       DMA       MP2        HF       INT
 CPU TIMES  *        35.35      0.01      5.15     30.04      0.07
 REAL TIME  *        36.12 SEC
 DISK USED  *        59.76 MB      
 **********************************************************************************************************************************

        MP2             HF-SCF  
   -231.53196108   -230.73531080
 **********************************************************************************************************************************
 Variable memory released