Mon Apr 17 16:39:19 JST 2006
Host dhcp-20094.tagen.tohoku.ac.jp

LAM 7.1.1/MPI 2 C++/ROMIO - Indiana University


----------------------------------------------------------------------
ePolyScat Version E
----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test10
#
# electron scattering from N2 molden SCF, search for the pi-g shape resonance
#
  LMax   15     # maximum l to be used for wave functions
  LMaxA   6     # maximum l included at large r
  MMax 3        # maximum m about unique axes at high l
  RMax   8.0    # maximum R in inner grid
  EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0         # charge, formula type

  VCorr 'PZ'
  FegeEng 15.6   # Energy correction (in eV) used in the fege potential
  ScatContSym 'PG'  # Scattering symmetry
  DPotEng  2.3  # Energy (in eV) for the local exchange potential
  ResSearchEng
  1                   # nengrb - number of energy step regions
  0.25 0.25     # first energy and step (in eV)
   6.0          # final ending point, engrb(nengrb+1)
   5.44                 # eendzi, largest imaginary part
   1.088                # estpzi, imaginary energy step
Convert '/Users/lucchese/ePolyScatE/tests/test10.molden' 'molden'
GetBlms
ExpOrb
GetPot
GetDPot
FileName 'PlotData' 'test10.dat' 'REWIND'
Label 'N2 pi-g'
ResSearch
FileName 'AWaveFun' 'test10AWaveFun.dat' 'REWIND'
FileName 'SWaveFun' 'test10SWaveFun.dat' 'REWIND'
ResWvFun 1
FileName 'ViewOrb' 'test10ViewOrb.dat' 'REWIND'
FileName 'ViewOrbGeom' 'test10ViewOrbGeom.dat' 'REWIND'
ViewOrbGrid
  0.0 0.0 0.0
  0.0 0.0 1.0
  1.0 0.0 0.0
  -2.5 2.5 0.1
  -2.0 2.0 0.1
  0.0 0.0 0.1
ViewOrb 'ResWvFun'
+ End of input reached
+ Data Record LMax - 15
+ Data Record LMaxA - 6
+ Data Record MMax - 3
+ Data Record RMax - 8.0
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record VCorr - 'PZ'
+ Data Record FegeEng - 15.6
+ Data Record ScatContSym - 'PG'
+ Data Record DPotEng - 2.3
+ Data Record ResSearchEng
+ 1 / 0.25 0.25 / 6.0 / 5.44 / 1.088

+ Command Convert
+ '/Users/lucchese/ePolyScatE/tests/test10.molden' 'molden'

----------------------------------------------------------------------
MoldenCnv - Molden (from Molpro) conversion program
----------------------------------------------------------------------

 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
Convert from Angstroms to Bohr radii
Found    110 basis functions
Selecting orbitals
Number of orbitals selected is     7
Selecting    1   1 Ene =     -15.6842 Spin =Alpha Occup =   2.000000
Selecting    2   2 Ene =     -15.6806 Spin =Alpha Occup =   2.000000
Selecting    3   3 Ene =      -1.4752 Spin =Alpha Occup =   2.000000
Selecting    4   4 Ene =      -0.7786 Spin =Alpha Occup =   2.000000
Selecting    5   5 Ene =      -0.6350 Spin =Alpha Occup =   2.000000
Selecting    6   6 Ene =      -0.6161 Spin =Alpha Occup =   2.000000
Selecting    7   7 Ene =      -0.6161 Spin =Alpha Occup =   2.000000

Atoms found    2
Z =  7 r =   0.0000000000   0.0000000000  -1.0336801953
Z =  7 r =   0.0000000000   0.0000000000   1.0336801953

+ Command GetBlms
+

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  DAh
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.2899  Delta time =         0.2899 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   7  1.03368   7  1.03368
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
Determineing angular grid in GetAxMax  LMax =   15  LMaxA =    6  LMaxAb =   30
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   3   3   3   3   3   3   3   3   3
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is DAh
LMax = =   15
 The dimension of each irreducable representation is
    SG    (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PG    (  2)
    DG    (  2)    FG    (  2)    GG    (  2)    SU    (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PU    (  2)    DU    (  2)    FU    (  2)
    GU    (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    12    22    32     2     3    21    31
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1          8       1  1  1  1  1  1  1
 A2G       1         2          0       1 -1 -1  1  1 -1 -1
 B1G       1         3          1      -1  1 -1  1 -1  1 -1
 B2G       1         4          1      -1 -1  1  1 -1 -1  1
 PG        1         5          7      -1 -1  1  1 -1 -1  1
 PG        2         6          7      -1  1 -1  1 -1  1 -1
 DG        1         7          7       1 -1 -1  1  1 -1 -1
 DG        2         8          7       1  1  1  1  1  1  1
 FG        1         9          6      -1 -1  1  1 -1 -1  1
 FG        2        10          6      -1  1 -1  1 -1  1 -1
 GG        1        11          3       1 -1 -1  1  1 -1 -1
 GG        2        12          3       1  1  1  1  1  1  1
 SU        1        13          8       1 -1 -1 -1 -1  1  1
 A2U       1        14          0       1  1  1 -1 -1 -1 -1
 B1U       1        15          1      -1 -1  1 -1  1  1 -1
 B2U       1        16          1      -1  1 -1 -1  1 -1  1
 PU        1        17          8      -1 -1  1 -1  1  1 -1
 PU        2        18          8      -1  1 -1 -1  1 -1  1
 DU        1        19          7       1 -1 -1 -1 -1  1  1
 DU        2        20          7       1  1  1 -1 -1 -1 -1
 FU        1        21          7      -1 -1  1 -1  1  1 -1
 FU        2        22          7      -1  1 -1 -1  1 -1  1
 GU        1        23          1       1 -1 -1 -1 -1  1  1
 GU        2        24          1       1  1  1 -1 -1 -1 -1
Time Now =        21.9319  Delta time =        21.6420 End SymGen

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is D2h
LMax = =   30
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 2 axis = 3
  3       1.000000       0.000000       0.000000 ang =  1  2 type = 2 axis = 1
  4       0.000000       1.000000       0.000000 ang =  1  2 type = 2 axis = 2
  5       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  6       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  7       1.000000       0.000000       0.000000 ang =  0  1 type = 1 axis = 1
  8       0.000000       1.000000       0.000000 ang =  0  1 type = 1 axis = 2
irep =    1  sym =AG    1  eigs =   1   1   1   1   1   1   1   1
irep =    2  sym =B1G   1  eigs =   1   1  -1  -1   1   1  -1  -1
irep =    3  sym =B2G   1  eigs =   1  -1  -1   1   1  -1  -1   1
irep =    4  sym =B3G   1  eigs =   1  -1   1  -1   1  -1   1  -1
irep =    5  sym =AU    1  eigs =   1   1   1   1  -1  -1  -1  -1
irep =    6  sym =B1U   1  eigs =   1   1  -1  -1  -1  -1   1   1
irep =    7  sym =B2U   1  eigs =   1  -1  -1   1  -1   1   1  -1
irep =    8  sym =B3U   1  eigs =   1  -1   1  -1  -1   1  -1   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1 -1  1  1 -1 -1  1
 B3G       1         4        120      -1  1 -1  1 -1  1 -1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1 -1  1 -1  1  1 -1
 B3U       1         8        120      -1  1 -1 -1  1 -1  1
Time Now =        22.1412  Delta time =         0.2093 End SymGen

+ Command ExpOrb
+

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

Maximum R in the grid (RMax) =     8.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03368  Alpha Max = 0.11420E+05

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.10541E-01     0.33731
    2   32    64    0.10990E-01     0.68898
    3    8    72    0.90189E-02     0.76113
    4    8    80    0.71311E-02     0.81818
    5    8    88    0.56384E-02     0.86329
    6    8    96    0.44582E-02     0.89895
    7    8   104    0.35250E-02     0.92715
    8    8   112    0.27872E-02     0.94945
    9    8   120    0.22038E-02     0.96708
   10    8   128    0.17425E-02     0.98102
   11    8   136    0.13778E-02     0.99204
   12    8   144    0.10894E-02     1.00076
   13    8   152    0.86135E-03     1.00765
   14    8   160    0.68106E-03     1.01310
   15    8   168    0.53850E-03     1.01741
   16    8   176    0.42579E-03     1.02081
   17    8   184    0.33666E-03     1.02351
   18    8   192    0.26619E-03     1.02564
   19    8   200    0.21047E-03     1.02732
   20    8   208    0.16642E-03     1.02865
   21    8   216    0.13158E-03     1.02970
   22    8   224    0.10404E-03     1.03054
   23   24   248    0.98638E-04     1.03290
   24    8   256    0.97100E-04     1.03368
   25   32   288    0.98638E-04     1.03684
   26    8   296    0.10521E-03     1.03768
   27    8   304    0.13327E-03     1.03874
   28    8   312    0.16881E-03     1.04009
   29    8   320    0.21383E-03     1.04181
   30    8   328    0.27085E-03     1.04397
   31    8   336    0.34307E-03     1.04672
   32    8   344    0.43456E-03     1.05019
   33    8   352    0.55044E-03     1.05460
   34    8   360    0.69723E-03     1.06017
   35    8   368    0.88315E-03     1.06724
   36    8   376    0.11187E-02     1.07619
   37    8   384    0.14170E-02     1.08752
   38    8   392    0.17948E-02     1.10188
   39    8   400    0.22734E-02     1.12007
   40    8   408    0.28797E-02     1.14311
   41    8   416    0.36476E-02     1.17229
   42    8   424    0.46203E-02     1.20925
   43    8   432    0.58524E-02     1.25607
   44    8   440    0.74130E-02     1.31538
   45    8   448    0.93899E-02     1.39049
   46    8   456    0.11894E-01     1.48565
   47   64   520    0.13657E-01     2.35967
   48   64   584    0.13657E-01     3.23370
   49   64   648    0.13657E-01     4.10772
   50   64   712    0.13657E-01     4.98175
   51   64   776    0.13657E-01     5.85577
   52   64   840    0.13657E-01     6.72980
   53   64   904    0.13657E-01     7.60382
   54   24   928    0.13657E-01     7.93158
   55    8   936    0.85524E-02     8.00000
Time Now =        22.1817  Delta time =         0.0405 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Maximum l to include in the asymptotic region (lmasym) =    6
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-05 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =    6
 Actual value of lmasym found =      6
Number of regions of the same l expansion (NAngReg) =    7
Angular regions
    1 L =    2  from (    1)         0.01054  to (    7)         0.07379
    2 L =    3  from (    8)         0.08433  to (   15)         0.15811
    3 L =    6  from (   16)         0.16865  to (   39)         0.41424
    4 L =   10  from (   40)         0.42523  to (   55)         0.59007
    5 L =   15  from (   56)         0.60106  to (  496)         2.03191
    6 L =   10  from (  497)         2.04557  to (  928)         7.93158
    7 L =    6  from (  929)         7.94013  to (  936)         8.00000

For analytic integrations ntheta =     16  nphi =     16
For numerical integrations ntheti =     32 nphii =     32
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     392
Proc id =    1  Last grid point =     936
Time Now =        23.1412  Delta time =         0.9595 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  SG    1 at max irg =   39  r =   1.04009
     2  SU    1 at max irg =   39  r =   1.04009
     3  SG    1 at max irg =   32  r =   1.03368
     4  SU    1 at max irg =   59  r =   1.70415
     5  SG    1 at max irg =   60  r =   1.81340
     6  PU    1 at max irg =   55  r =   1.31538
     7  PU    2 at max irg =   55  r =   1.31538

Rotation coefficients for orbital     1  grp =    1 SG    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 SU    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 SG    1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    4 SU    1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    5 SG    1
     5  1.0000000000

Rotation coefficients for orbital     6  grp =    6 PU    1
     6  1.0000000000    7  0.0000000000

Rotation coefficients for orbital     7  grp =    6 PU    2
     6 -0.0000000000    7  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
Time Now =        40.2414  Delta time =        17.1002 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    6
Orbital     1 of  SG    1 symmetry normalization integral =  0.98788422
Orbital     2 of  SU    1 symmetry normalization integral =  0.99051987
Orbital     3 of  SG    1 symmetry normalization integral =  0.99928442
Orbital     4 of  SU    1 symmetry normalization integral =  0.99958255
Orbital     5 of  SG    1 symmetry normalization integral =  0.99993678
Orbital     6 of  PU    1 symmetry normalization integral =  0.99998757
Time Now =       111.0972  Delta time =        70.8558 End ExpOrb

+ Command GetPot
+

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     14.00000000
Time Now =       111.5960  Delta time =         0.4988 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
Time Now =       111.7509  Delta time =         0.1548 Electronic part
Time Now =       111.7743  Delta time =         0.0235 End StPot

----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------

Time Now =       112.6567  Delta time =         0.8823 End VcpPol

+ Command GetDPot
+

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.15600000E+02  eV
 Do E =  0.23000000E+01 eV (  0.84523450E-01 AU)
Time Now =       113.9261  Delta time =         1.2694 End Fege

----------------------------------------------------------------------
DPot - compute diabatic local potential
----------------------------------------------------------------------

Symmetry type of adibatic potential (symtps) =PG
Positron flag =    F
Maximum L to include in the diagonal representation (LMaxA) =     6
Maximum np to to write out (nppx) =    3
Unit for plot data (iuvpot) =    0
General print flag (iprnfg) =    0
Charge =  0
Number of radial regions (nrlast) =  117
Found polarization potential
Found fege potential
Maximum l used in usual function (LMax) =   15
Time Now =       118.6055  Delta time =         4.6795 End DPot

+ Command FileName
+ 'PlotData' 'test10.dat' 'REWIND'
Opening file test10.dat at position REWIND
+ Data Record Label - 'N2 pi-g'

+ Command ResSearch
+

----------------------------------------------------------------------
Resonance - program to find resonances
----------------------------------------------------------------------

iuwavf, unit for adiabatic wave function =    0
iuwavo, unit for spherical wave function =    0
iureng, unit to save energies on =   61
idstop, flag to indicate what calculations to do = 0000
Print flag =    0
Symmetry type of adibatic potential (symtps) =PG
Label for pole list on PlotData N2 pi-g
Number of energy regions =    1
Region     1 starts at E =  0.25000000E+00 eV with step size =  0.25000000E+00  eV
End point of last region E =  0.60000000E+01 eV
Largest imaginary part =  0.54400000E+01 eV
Imaginary step size =  0.10880000E+01 eV
Charge on the molecule is     0
vmin = -0.69806055E+02 eV
Time Now =       118.6111  Delta time =         0.0055 Starting docalc
 Number of energies (neng) =    24
     E (eV)       Phase Sum        T sum
    0.2500000000   0.10136620E-02   0.22363140E-03
    0.5000000000   0.54985999E-02   0.32881329E-02
    0.7500000000   0.14701450E-01   0.15654428E-01
    1.0000000000   0.29670492E-01   0.47754970E-01
    1.2500000000   0.51762088E-01   0.11605316E+00
    1.5000000000   0.83134602E-01   0.24879788E+00
    1.7500000000   0.12758157E+00   0.50012746E+00
    2.0000000000   0.19226643E+00   0.98630516E+00
    2.2500000000   0.29182366E+00   0.19872020E+01
    2.5000000000   0.45893191E+00   0.42434624E+01
    2.7500000000   0.76895688E+00   0.95235273E+01
    3.0000000000   0.13261085E+01   0.17049094E+02
    3.2500000000   0.19447814E+01   0.14558631E+02
    3.5000000000   0.23218154E+01   0.83933636E+01
    3.7500000000   0.25211232E+01   0.50004329E+01
    4.0000000000   0.26361187E+01   0.32884012E+01
    4.2500000000   0.27093195E+01   0.23486280E+01
    4.5000000000   0.27595041E+01   0.17857639E+01
    4.7500000000   0.27957969E+01   0.14244095E+01
    5.0000000000   0.28230774E+01   0.11797630E+01
    5.2500000000   0.28441737E+01   0.10072492E+01
    5.5000000000   0.28608361E+01   0.88170795E+00
    5.7500000000   0.28742081E+01   0.78807247E+00
    6.0000000000   0.28850707E+01   0.71686530E+00
 Special Points
 eng =    0.25000 (eV)  phase =  0.10136620E-02  tsum =  0.22363140E-03 first
 eng =    3.00000 (eV)  phase =  0.13261085E+01  tsum =  0.17049094E+02 max T
 eng =    6.00000 (eV)  phase =  0.28850707E+01  tsum =  0.71686530E+00 last
 Min - Max jumps

 Sorted roots on unphysical sheet of open channels
    1   0.1110763245894301E+01  -0.4513953049197183E+01  m2 =  0.480E-14  0.433E-13
    2   0.3037948140914728E+01  -0.3747462568106113E+00  m2 = -0.459E-12  0.262E-12

 Selected roots on unphysical sheet of open channels
    1   0.3037948140914728E+01  -0.3747462568106113E+00  m2 = -0.459E-12  0.262E-12
Time Now =       282.3742  Delta time =       163.7631 End Resonance

+ Command FileName
+ 'AWaveFun' 'test10AWaveFun.dat' 'REWIND'
Opening file test10AWaveFun.dat at position REWIND

+ Command FileName
+ 'SWaveFun' 'test10SWaveFun.dat' 'REWIND'
Opening file test10SWaveFun.dat at position REWIND

+ Command ResWvFun
+ 1

----------------------------------------------------------------------
Resonance - program to find resonances
----------------------------------------------------------------------

iuwavf, unit for adiabatic wave function =   63
iuwavo, unit for spherical wave function =   62
iureng, unit to save energies on =    0
idstop, flag to indicate what calculations to do = 1000
Print flag =    0
Symmetry type of adibatic potential (symtps) =PG
Charge on the molecule is     0
vmin = -0.69806055E+02 eV
Time Now =       282.3817  Delta time =         0.0076 Starting docalc

 Writing out wave function to iuwavf =   63 iuwavo =   62
 Energy =  0.30379481E+01 -0.37474626E+00
 T matrix eigenvalue (    1) =  0.46317030E+12 -0.82241442E+12
det =   -0.4586077824024467E-12   0.2620838469575036E-12
b,e,d     1   0.3037948140914728E+01  -0.3747462568106113E+00 -0.459E-12  0.262E-12
b,e,drp   1   0.3037948140914728E+01  -0.3747462568106113E+00  0.528E-12  0.262E+01
b,k,lnd   1   0.4734250617982723E+00  -0.2908944514617924E-01 -0.283E+02  0.262E+01
b,e,lnd   1   0.3037948140914728E+01  -0.3747462568106113E+00 -0.283E+02  0.262E+01
b,e2,lnd  1   0.9088694149893691E+01  -0.2276919388385100E+01 -0.283E+02  0.262E+01
b,e3,lnd  1   0.2675771447815528E+02  -0.1032311713492638E+02 -0.283E+02  0.262E+01
Time Now =       282.7864  Delta time =         0.4046 End Resonance

+ Command FileName
+ 'ViewOrb' 'test10ViewOrb.dat' 'REWIND'
Opening file test10ViewOrb.dat at position REWIND

+ Command FileName
+ 'ViewOrbGeom' 'test10ViewOrbGeom.dat' 'REWIND'
Opening file test10ViewOrbGeom.dat at position REWIND
+ Data Record ViewOrbGrid
+ 0.0 0.0 0.0 / 0.0 0.0 1.0 / 1.0 0.0 0.0 / -2.5 2.5 0.1 / -2.0 2.0 0.1 / 0.0 0.0 0.1

+ Command ViewOrb
+ 'ResWvFun'

----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------

 Unit for output of orbitals on cartesian grid (iuvorb) =   64
 Unit for output of flux on cartesian grid (iujorb) =    0
 Unit for output of geometry information (iugeom) =   66
 Origin of coordinate system in angstroms
         0.000000    0.000000    0.000000
 Directional vectors as inputed
     1         0.000000    0.000000    1.000000
     2         1.000000    0.000000    0.000000
 Directional vectors as computed
     1         0.000000    0.000000    1.000000
     2         1.000000    0.000000    0.000000
     3         0.000000    1.000000    0.000000

In direction 1
(in Angstroms) cmin =   -2.500000  cmax =    2.500000  cstep =    0.100000

In direction 2
(in Angstroms) cmin =   -2.000000  cmax =    2.000000  cstep =    0.100000

In direction 3
(in Angstroms) cmin =    0.000000  cmax =    0.000000  cstep =    0.100000
 Use    -1 orbitals
Time Now =       282.9474  Delta time =         0.1611 End ViewOrb
Time Now =       282.9525  Delta time =         0.0051 Finalize

LAM 7.1.1/MPI 2 C++/ROMIO - Indiana University

Mon Apr 17 16:44:03 JST 2006