
 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,c,2;limit,h,2
  

 Variables initialized (599), CPU time= 0.00 sec
 Commands  initialized (355), CPU time= 0.01 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: 13:24:51  
 **********************************************************************************************************************************

 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      0.06
 REAL TIME  *         0.16 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     10.9   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      0.06
 REAL TIME  *        30.81 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              0.01

 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      5.12

 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  *        35.37      5.18     30.04      0.06
 REAL TIME  *        36.13 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 = 10   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

 |Q3| =   2.321037  Q31c =   0.015285  Q31s =   0.910240  Q33c =  -0.007630  Q33s =   2.135038

 |Q4| =   3.724454  Q40  =   2.079458  Q42c =  -3.060340  Q42s =   0.024390  Q44c =   0.423243  Q44s =  -0.044740

 |Q5| =   8.954556  Q51c =  -0.060205  Q51s =  -0.106705  Q53c =   0.025148  Q53s =   8.447181  Q55c =   0.040454  Q55s =  -2.968490


 |Q6| =  26.585438  Q60  =  -0.628999  Q62c =  21.378078  Q62s =  -0.098440  Q64c =  14.011563  Q64s =   0.149536  Q66c =  -7.279668
                    Q66s =  -0.134771

 |Q7| =  77.836265  Q71c =   0.256134  Q71s = -35.980988  Q73c =  -0.102942  Q73s = -65.706425  Q75c =  -0.136461  Q75s = -15.617219
                    Q77c =   0.412968  Q77s =  14.225172

 |Q8| = 251.546799  Q80  = -83.581775  Q82c =-179.159372  Q82s =   0.424748  Q84c =-148.236060  Q84s =  -0.617746  Q86c = -45.869735
                    Q86s =   0.457528  Q88c =  10.632966  Q88s =   0.072504

 |Q9| = 843.080603  Q91c =  -1.132446  Q91s = 488.745962  Q93c =   0.448270  Q93s = 549.550796  Q95c =   0.567398  Q95s = 356.783015
                    Q97c =  -1.408655  Q97s = 204.865011  Q99c =   1.813018  Q99s = -25.205951

 |QA| =  2.825E+03  QA0  =  1.101E+03  QA2c =  1.684E+03  QA2s = -1.895E+00  QA4c =  1.508E+03  QA4s =  2.707E+00  QA6c =  1.055E+03
                    QA6s = -1.911E+00  QA8c =  7.290E+02  QA8s = -2.483E-01  QAAc = -1.186E+02  QAAs =  3.431E+00



 Site  2     2         x =  2.323902  y =  1.341706  z =  0.000000   Maximum rank = 10   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

 |Q3| =   2.320484  Q31c =   0.795630  Q31s =   0.441707  Q33c =   0.007629  Q33s =  -2.134585

 |Q4| =   3.724710  Q40  =   2.078882  Q42c =   1.551723  Q42s =   2.638882  Q44c =  -0.172307  Q44s =   0.387925

 |Q5| =   8.955611  Q51c =  -0.120783  Q51s =  -0.000217  Q53c =  -0.025147  Q53s =  -8.449338  Q55c =   2.588513  Q55s =  -1.447769


 |Q6| =  26.590249  Q60  =  -0.625544  Q62c = -10.776798  Q62s = -18.469080  Q64c =  -7.138030  Q64s =  12.064354  Q66c =  -7.272240
                    Q66s =  -0.134771

 |Q7| =  77.852021  Q71c = -31.043006  Q71s = -18.218443  Q73c =   0.102938  Q73s =  65.719182  Q75c =  13.468883  Q75s =  -7.933825
                    Q77c =  12.509188  Q77s =   6.745334

 |Q8| = 251.600115  Q80  = -83.603531  Q82c =  89.963144  Q82s = 154.971240  Q84c =  74.669409  Q84s =-128.095679  Q86c = -45.906181
                    Q86s =   0.457510  Q88c =  -5.228668  Q88s =  -9.201385

 |Q9| = 843.233234  Q91c = 422.768015  Q91s = 245.392860  Q93c =  -0.448233  Q93s =-549.630997  Q95c =-308.772786  Q95s = 178.925150
                    Q97c = 176.796012  Q97s = 103.699834  Q99c =  -1.813016  Q99s =  25.075617

 |QA| =  2.825E+03  QA0  =  1.101E+03  QA2c = -8.435E+02  QA2s = -1.457E+03  QA4c = -7.565E+02  QA4s =  1.305E+03  QA6c =  1.056E+03
                    QA6s = -1.911E+00  QA8c = -3.649E+02  QA8s = -6.315E+02  QAAc =  5.617E+01  QAAs = -1.041E+02



 Site  3     3         x =  2.323902  y = -1.341706  z =  0.000000   Maximum rank = 10   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

 |Q3| =   2.335241  Q31c =   0.781747  Q31s =  -0.451342  Q33c =  -0.000001  Q33s =   2.153721

 |Q4| =   3.756651  Q40  =   2.100436  Q42c =   1.543194  Q42s =  -2.672889  Q44c =  -0.209054  Q44s =  -0.362095

 |Q5| =   8.866669  Q51c =  -0.065036  Q51s =   0.037550  Q53c =   0.000001  Q53s =   8.387605  Q55c =   2.489013  Q55s =   1.437036


 |Q6| =  26.722112  Q60  =  -0.712901  Q62c = -10.743919  Q62s =  18.609010  Q64c =  -7.016899  Q64s = -12.153618  Q66c =  -7.408691
                    Q66s =   0.000001

 |Q7| =  77.788709  Q71c = -31.286728  Q71s =  18.063395  Q73c =  -0.000003  Q73s = -65.474349  Q75c =  13.812031  Q75s =   7.974366
                    Q77c =  12.390046  Q77s =  -7.153411

 |Q8| = 251.743829  Q80  = -83.236130  Q82c =  89.830903  Q82s =-155.591688  Q84c =  74.179101  Q84s = 128.481930  Q86c = -45.465432
                    Q86s =   0.000014  Q88c =  -4.771961  Q88s =   8.265311

 |Q9| = 843.470472  Q91c = 423.887448  Q91s =-244.731521  Q93c =   0.000036  Q93s = 548.614333  Q95c =-310.244774  Q95s =-179.119812
                    Q97c = 177.252968  Q97s =-102.337068  Q99c =  -0.000004  Q99s = -25.757477

 |QA| =  2.827E+03  QA0  =  1.099E+03  QA2c = -8.430E+02  QA2s =  1.460E+03  QA4c = -7.544E+02  QA4s = -1.307E+03  QA6c =  1.054E+03
                    QA6s = -1.939E-04  QA8c = -3.665E+02  QA8s =  6.348E+02  QAAc =  6.021E+01  QAAs =  1.043E+02



 Site  4     4         x =  0.000000  y = -2.683411  z =  0.000000   Maximum rank = 10   Relative radius =  1.000


                    Q00  =  -0.124293

 |Q1| =   0.147990  Q11s =   0.147990

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

 |Q3| =   2.305131  Q31s =  -0.916744  Q33s =  -2.114996

 |Q4| =   3.692346  Q40  =   2.056753  Q42c =  -3.036872  Q44c =   0.424967

 |Q5| =   9.045493  Q51s =   0.132324  Q53c =   0.000001  Q53s =  -8.513228  Q55c =  -0.000001  Q55s =   3.054242

 |Q6| =  26.462113  Q60  =  -0.534728  Q62c =  21.283361  Q62s =   0.000001  Q64c =  14.005805  Q64s =   0.000001  Q66c =  -7.128359
                    Q66s =   0.000001

 |Q7| =  77.930063  Q71c =  -0.000002  Q71s =  35.871999  Q73c =  -0.000003  Q73s =  65.976781  Q75c =  -0.000002  Q75s =  15.327986
                    Q77c =  -0.000009  Q77s = -14.085869

 |Q8| = 251.513043  Q80  = -83.992755  Q82c =-178.750698  Q82s =  -0.000006  Q84c =-148.212285  Q84s =  -0.000008  Q86c = -46.383426
                    Q86s =  -0.000011  Q88c =  11.572054  Q88s =  -0.000033

 |Q9| = 843.145355  Q91c =   0.000007  Q91s =-488.264118  Q93c =   0.000018  Q93s =-550.728097  Q95c =   0.000024  Q95s =-355.580479
                    Q97c =   0.000046  Q97s =-205.340228  Q99c =   0.000088  Q99s =  24.263507

 |QA| =  2.824E+03  QA0  =  1.102E+03  QA2c =  1.682E+03  QA2s =  3.203E-05  QA4c =  1.508E+03  QA4s =  5.541E-05  QA6c =  1.058E+03
                    QA6s =  8.594E-05  QA8c =  7.258E+02  QA8s =  1.463E-04  QAAc = -1.158E+02  QAAs =  2.329E-04



 Site  5     5         x = -2.323902  y = -1.341706  z =  0.000000   Maximum rank = 10   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

 |Q3| =   2.328943  Q31c =  -0.789296  Q31s =  -0.446875  Q33c =  -0.003815  Q33s =   2.145059

 |Q4| =   3.740079  Q40  =   2.090811  Q42c =   1.546599  Q42s =   2.654398  Q44c =  -0.191817  Q44s =   0.376979

 |Q5| =   8.908849  Q51c =   0.096367  Q51s =   0.020879  Q53c =   0.012573  Q53s =   8.414158  Q55c =  -2.543774  Q55s =   1.445291


 |Q6| =  26.646286  Q60  =  -0.676138  Q62c = -10.755345  Q62s = -18.530365  Q64c =  -7.071975  Q64s =  12.099475  Q66c =  -7.355328
                    Q66s =  -0.067384

 |Q7| =  77.788087  Q71c =  31.143601  Q71s =  18.128646  Q73c =  -0.051464  Q73s = -65.571245  Q75c = -13.616028  Q75s =   7.939993
                    Q77c = -12.482918  Q77s =  -6.968581

 |Q8| = 251.563908  Q80  = -83.376249  Q82c =  89.865758  Q82s = 155.227329  Q84c =  74.391480  Q84s =-128.232015  Q86c = -45.612862
                    Q86s =   0.228733  Q88c =  -5.050320  Q88s =  -8.819837

 |Q9| = 843.044630  Q91c =-423.191825  Q91s =-244.983748  Q93c =   0.224073  Q93s = 548.962041  Q95c = 309.361971  Q95s =-178.937692
                    Q97c =-176.860287  Q97s =-102.923740  Q99c =   0.906402  Q99s = -25.677078

 |QA| =  2.825E+03  QA0  =  1.100E+03  QA2c = -8.431E+02  QA2s = -1.458E+03  QA4c = -7.553E+02  QA4s =  1.305E+03  QA6c =  1.054E+03
                    QA6s = -9.554E-01  QA8c = -3.654E+02  QA8s = -6.327E+02  QAAc =  5.853E+01  QAAs = -1.048E+02



 Site  6     6         x = -2.323902  y =  1.341706  z =  0.000000   Maximum rank = 10   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

 |Q3| =   2.313059  Q31c =  -0.787286  Q31s =   0.463365  Q33c =   0.003816  Q33s =  -2.125017

 |Q4| =   3.708311  Q40  =   2.068105  Q42c =   1.513742  Q42s =  -2.646268  Q44c =  -0.231426  Q44s =  -0.356101

 |Q5| =   8.999884  Q51c =   0.088451  Q51s =  -0.085828  Q53c =  -0.012574  Q53s =  -8.480202  Q55c =  -2.597805  Q55s =  -1.523205


 |Q6| =  26.523413  Q60  =  -0.581867  Q62c = -10.622734  Q62s =  18.497551  Q64c =  -6.939590  Q64s = -12.169254  Q66c =  -7.204014
                    Q66s =  -0.067385

 |Q7| =  77.882425  Q71c =  31.177276  Q71s = -17.852325  Q73c =   0.051472  Q73s =  65.841586  Q75c = -13.433772  Q75s =  -7.677193
                    Q77c = -12.155796  Q77s =   7.256592

 |Q8| = 251.528699  Q80  = -83.787215  Q82c =  89.293569  Q82s =-155.085743  Q84c =  73.844577  Q84s = 128.520275  Q86c = -46.126535
                    Q86s =   0.228776  Q88c =  -5.582621  Q88s =   9.596961

 |Q9| = 843.110934  Q91c =-423.340698  Q91s = 243.762038  Q93c =  -0.224161  Q93s =-550.139238  Q95c = 308.604152  Q95s = 177.845030
                    Q97c =-177.976128  Q97s = 101.941282  Q99c =  -0.906468  Q99s =  24.734813

 |QA| =  2.825E+03  QA0  =  1.101E+03  QA2c = -8.405E+02  QA2s =  1.458E+03  QA4c = -7.529E+02  QA4s = -1.307E+03  QA6c =  1.057E+03
                    QA6s = -9.559E-01  QA8c = -3.636E+02  QA8s =  6.300E+02  QAAc =  6.009E+01  QAAs =  1.006E+02



 Site  7     7         x =  0.000002  y =  4.743213  z =  0.000000   Maximum rank = 10   Relative radius =  1.000


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11s =   0.109719

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

 |Q3| =   0.045166  Q31s =   0.031539  Q33s =   0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =   0.030506  Q44c =   0.038435

 |Q5| =   0.052191  Q51s =  -0.027663  Q53s =  -0.023771  Q55s =  -0.037331

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =  -0.018130  Q64c =  -0.018867  Q66c =  -0.032164

 |Q7| =   0.034075  Q71s =   0.016004  Q73s =   0.010461  Q75s =   0.016802  Q77s =   0.022656

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =   0.007893  Q84c =   0.007511  Q86c =   0.014549  Q88c =   0.011191

 |Q9| =   0.015736  Q91s =  -0.008793  Q93s =  -0.002234  Q95s =  -0.008260  Q97s =  -0.009269  Q99s =  -0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =  -0.002165  QA4c =  -0.001593  QA6c =  -0.008571  QA8c =  -0.001977  QAAc =  -0.003247




 Site  8     8         x =  4.107745  y =  2.371604  z =  0.000000   Maximum rank = 10   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

 |Q3| =   0.045166  Q31c =   0.027313  Q31s =   0.015769  Q33s =  -0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =  -0.015253  Q42s =  -0.026419  Q44c =  -0.019217  Q44s =   0.033285

 |Q5| =   0.052191  Q51c =  -0.023957  Q51s =  -0.013832  Q53s =   0.023771  Q55c =   0.032330  Q55s =  -0.018666

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =   0.009065  Q62s =   0.015701  Q64c =   0.009433  Q64s =  -0.016339  Q66c =  -0.032164


 |Q7| =   0.034075  Q71c =   0.013860  Q71s =   0.008002  Q73s =  -0.010461  Q75c =  -0.014551  Q75s =   0.008401  Q77c =   0.019620
                    Q77s =   0.011328

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =  -0.003947  Q82s =  -0.006836  Q84c =  -0.003756  Q84s =   0.006505  Q86c =   0.014549
                    Q88c =  -0.005595  Q88s =  -0.009691

 |Q9| =   0.015736  Q91c =  -0.007615  Q91s =  -0.004396  Q93s =   0.002234  Q95c =   0.007154  Q95s =  -0.004130  Q97c =  -0.008027
                    Q97s =  -0.004635  Q99s =   0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =   0.001083  QA2s =   0.001875  QA4c =   0.000797  QA4s =  -0.001380  QA6c =  -0.008571
                    QA8c =   0.000989  QA8s =   0.001712  QAAc =   0.001623  QAAs =  -0.002812



 Site  9     9         x =  4.107743  y = -2.371606  z =  0.000000   Maximum rank = 10   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

 |Q3| =   0.045166  Q31c =   0.027313  Q31s =  -0.015769  Q33s =   0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =  -0.015253  Q42s =   0.026419  Q44c =  -0.019217  Q44s =  -0.033285

 |Q5| =   0.052191  Q51c =  -0.023957  Q51s =   0.013832  Q53s =  -0.023771  Q55c =   0.032330  Q55s =   0.018666

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =   0.009065  Q62s =  -0.015701  Q64c =   0.009433  Q64s =   0.016339  Q66c =  -0.032164


 |Q7| =   0.034075  Q71c =   0.013860  Q71s =  -0.008002  Q73s =   0.010461  Q75c =  -0.014551  Q75s =  -0.008401  Q77c =   0.019620
                    Q77s =  -0.011328

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =  -0.003947  Q82s =   0.006836  Q84c =  -0.003756  Q84s =  -0.006505  Q86c =   0.014549
                    Q88c =  -0.005595  Q88s =   0.009691

 |Q9| =   0.015736  Q91c =  -0.007615  Q91s =   0.004396  Q93s =  -0.002234  Q95c =   0.007154  Q95s =   0.004130  Q97c =  -0.008027
                    Q97s =   0.004635  Q99s =  -0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =   0.001082  QA2s =  -0.001875  QA4c =   0.000797  QA4s =   0.001380  QA6c =  -0.008571
                    QA8c =   0.000989  QA8s =  -0.001712  QAAc =   0.001623  QAAs =   0.002812



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


                    Q00  =   0.121873

 |Q1| =   0.109719  Q11s =  -0.109719

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

 |Q3| =   0.045166  Q31s =  -0.031539  Q33s =  -0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =   0.030506  Q44c =   0.038435

 |Q5| =   0.052191  Q51s =   0.027663  Q53s =   0.023771  Q55s =   0.037331

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =  -0.018130  Q64c =  -0.018867  Q66c =  -0.032164

 |Q7| =   0.034075  Q71s =  -0.016004  Q73s =  -0.010461  Q75s =  -0.016802  Q77s =  -0.022656

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =   0.007893  Q84c =   0.007511  Q86c =   0.014549  Q88c =   0.011191

 |Q9| =   0.015736  Q91s =   0.008793  Q93s =   0.002234  Q95s =   0.008260  Q97s =   0.009269  Q99s =   0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =  -0.002165  QA4c =  -0.001593  QA6c =  -0.008571  QA8c =  -0.001977  QAAc =  -0.003247




 Site 11    11         x = -4.107743  y = -2.371606  z =  0.000000   Maximum rank = 10   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

 |Q3| =   0.045166  Q31c =  -0.027313  Q31s =  -0.015769  Q33s =   0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =  -0.015253  Q42s =  -0.026419  Q44c =  -0.019217  Q44s =   0.033285

 |Q5| =   0.052191  Q51c =   0.023957  Q51s =   0.013832  Q53s =  -0.023771  Q55c =  -0.032330  Q55s =   0.018666

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =   0.009065  Q62s =   0.015701  Q64c =   0.009433  Q64s =  -0.016339  Q66c =  -0.032164


 |Q7| =   0.034075  Q71c =  -0.013860  Q71s =  -0.008002  Q73s =   0.010461  Q75c =   0.014551  Q75s =  -0.008401  Q77c =  -0.019620
                    Q77s =  -0.011328

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =  -0.003947  Q82s =  -0.006836  Q84c =  -0.003756  Q84s =   0.006505  Q86c =   0.014549
                    Q88c =  -0.005595  Q88s =  -0.009691

 |Q9| =   0.015736  Q91c =   0.007615  Q91s =   0.004396  Q93s =  -0.002234  Q95c =  -0.007154  Q95s =   0.004130  Q97c =   0.008027
                    Q97s =   0.004635  Q99s =  -0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =   0.001082  QA2s =   0.001875  QA4c =   0.000797  QA4s =  -0.001380  QA6c =  -0.008571
                    QA8c =   0.000989  QA8s =   0.001712  QAAc =   0.001623  QAAs =  -0.002812



 Site 12    12         x = -4.107743  y =  2.371606  z =  0.000000   Maximum rank = 10   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

 |Q3| =   0.045166  Q31c =  -0.027313  Q31s =   0.015769  Q33s =  -0.032332

 |Q4| =   0.054704  Q40  =   0.024180  Q42c =  -0.015253  Q42s =   0.026419  Q44c =  -0.019217  Q44s =  -0.033285

 |Q5| =   0.052191  Q51c =   0.023957  Q51s =  -0.013832  Q53s =   0.023771  Q55c =  -0.032330  Q55s =  -0.018666

 |Q6| =   0.044556  Q60  =  -0.016312  Q62c =   0.009065  Q62s =  -0.015701  Q64c =   0.009433  Q64s =   0.016339  Q66c =  -0.032164


 |Q7| =   0.034075  Q71c =  -0.013860  Q71s =   0.008002  Q73s =  -0.010461  Q75c =   0.014551  Q75s =   0.008401  Q77c =  -0.019620
                    Q77s =   0.011328

 |Q8| =   0.023451  Q80  =   0.009711  Q82c =  -0.003947  Q82s =   0.006836  Q84c =  -0.003756  Q84s =  -0.006505  Q86c =   0.014549
                    Q88c =  -0.005595  Q88s =   0.009691

 |Q9| =   0.015736  Q91c =   0.007615  Q91s =  -0.004396  Q93s =   0.002234  Q95c =  -0.007154  Q95s =  -0.004130  Q97c =   0.008027
                    Q97s =  -0.004635  Q99s =   0.003343

 |QA| =   0.011627  QA0  =  -0.006328  QA2c =   0.001082  QA2s =  -0.001875  QA4c =   0.000797  QA4s =   0.001380  QA6c =  -0.008571
                    QA8c =   0.000989  QA8s =  -0.001712  QAAc =   0.001623  QAAs =   0.002812



 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

 |Q3| =   0.000012  Q31c =  -0.000008  Q31s =   0.000004  Q33c =   0.000008  Q33s =   0.000001

 |Q4| = 198.450622  Q40  = 198.450622  Q42c =  -0.000111  Q42s =  -0.000032  Q44c =   0.000217  Q44s =  -0.000033

 |Q5| =   0.001910  Q51c =   0.000261  Q51s =  -0.000037  Q53c =  -0.000144  Q53s =  -0.000128  Q55c =   0.001459  Q55s =   0.001189


 |Q6| =  7.816E+03  Q60  = -4.467E+03  Q62c =  3.281E-03  Q62s =  1.123E-03  Q64c = -2.710E-03  Q64s =  5.250E-05  Q66c = -6.414E+03
                    Q66s =  1.195E-02

 |Q7| =   0.069589  Q71c =  -0.007964  Q71s =  -0.000212  Q73c =   0.003074  Q73s =   0.005231  Q75c =  -0.022829  Q75s =  -0.022216
                    Q77c =  -0.053587  Q77s =   0.029258

 |Q8| =  1.810E+05  Q80  =  1.057E+05  Q82c = -9.107E-02  Q82s = -3.429E-02  Q84c =  3.751E-02  Q84s =  9.174E-03  Q86c =  1.469E+05
                    Q86s = -2.091E-01  Q88c = -3.322E-01  Q88s = -8.940E-02

 |Q9| =   1.369369  Q91c =   0.223466  Q91s =   0.027481  Q93c =  -0.068101  Q93s =  -0.166659  Q95c =   0.430055  Q95s =   0.494702
                    Q97c =   0.985100  Q97s =  -0.477262  Q99c =  -0.308218  Q99s =  -0.263038

 |QA| =  4.442E+06  QA0  = -2.528E+06  QA2c =  2.398E+00  QA2s =  9.622E-01  QA4c = -4.386E-01  QA4s = -4.093E-01  QA6c = -3.652E+06
                    QA6s =  4.413E+00  QA8c =  6.215E+00  QA8s =  1.800E+00  QAAc = -5.189E+00  QAAs =  2.151E-01


 **********************************************************************************************************************************
 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  *        35.49      0.13      5.18     30.04      0.06
 REAL TIME  *        36.26 SEC
 DISK USED  *        59.76 MB      
 **********************************************************************************************************************************

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