natalie@<f1n11>/users/faculty/phy/natalie/www-home/s01phy345/programs:graphatom
 Enter atomic symbol  
-------->As                    
 enter atomic number
-------->33
 Calculation for atomic number =  33
 enter maximum principle quantum numbers for s,p,d,f,g
-------->4 4 3 0 0
ns np nd nf ng =    4   4   3   0   0
 8  orbitals will be calculated
  Below are list the default occupations 
 n  l     occupancy
 1  0      2.0000000E+00
 2  0      2.0000000E+00
 3  0      2.0000000E+00
 4  0      2.0000000E+00
 2  1      6.0000000E+00
 3  1      6.0000000E+00
 4  1      6.0000000E+00
 3  2      1.0000000E+01
  enter np l occ for all occupations for all revisions
   enter 0 0 0. to end
-------->4 1 3
-------->0 0 0
  Corrected occupations are: 
 n  l     occupancy
 1  0      2.0000000E+00
 2  0      2.0000000E+00
 3  0      2.0000000E+00
 4  0      2.0000000E+00
 2  1      6.0000000E+00
 3  1      6.0000000E+00
 4  1      3.0000000E+00
 3  2      1.0000000E+01
 
 nuclear charge    =  33
 electronic charge =  33.0000000000000000
 net charge        =  0.000000000000000000E+00
  Calculational parameters used:
  Number of mesh points:    5000
  Integration range:        50.0000000000000000
  Integration step:         0.100000000000000002E-01
  Error tolerance:          0.100000000000000004E-09
 1 1 0 2.00000000000000000 -1024.00000000000000
 2 2 0 2.00000000000000000 -225.000000000000000
 3 3 0 2.00000000000000000 -87.1111111111111285
 4 4 0 2.00000000000000000 -42.2500000000000000
 5 2 1 6.00000000000000000 -121.000000000000000
 6 3 1 6.00000000000000000 -28.4444444444444429
 7 4 1 3.00000000000000000 -8.26562500000000000
 8 3 2 10.0000000000000000 -2.77777777777777812
 qcal electrons =  33.0053945044022825 33.0000000000000000
 input exchange-correlation type -- 1 < itype < 15
 Perdew-Wang correlation
 Density convergence parameter set to  0.108900000000000002E-06
 ecoul =  1360.03526720820742
 Perdew-Wang correlation
 etxc,eexc =  41.1943821360837816 -127.215181847178954
 v0, v0p =  228.765735515681683 544.416296044329329
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   4
 z , l =  33 2
  nodes at e=0   2
   results for loop =  0
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.8911698E+02
 2  0      2.0000000E+00 -1.3600488E+02
 3  0      2.0000000E+00 -3.0904274E+01
 4  0      2.0000000E+00 -6.0732556E+00
 2  1      6.0000000E+00 -1.2672333E+02
 3  1      6.0000000E+00 -2.7441737E+01
 4  1      3.0000000E+00 -4.7825615E+00
 3  2      1.0000000E+01 -2.1405538E+01
 qcal electrons =  32.9999999999999005 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 0
 qcal electrons =  33.0000000000000142 33.0000000000000000
   results for loop ,delta =  0 0.000000000000000000E+00
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.8911698E+02
 2  0      2.0000000E+00 -1.3600488E+02
 3  0      2.0000000E+00 -3.0904274E+01
 4  0      2.0000000E+00 -6.0732556E+00
 2  1      6.0000000E+00 -1.2672333E+02
 3  1      6.0000000E+00 -2.7441737E+01
 4  1      3.0000000E+00 -4.7825615E+00
 3  2      1.0000000E+01 -2.1405538E+01
 
  Total energies
     One-electron contribution:   -3277.59222595082019
     Coulomb contribution     :   1360.03526720820742
     Exch-correl contribution :   41.1943821360837816
     Total                    :   -4596.43311102294410
 ecoul =  1537.58462904643375
 etxc,eexc =  44.5158205834928182 -137.349988469485226
 v0, v0p =  243.740575486942788 545.465696610114719
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   4
 z , l =  33 2
  nodes at e=0   2
   results for loop =  1
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.7474781E+02
 2  0      2.0000000E+00 -1.2531392E+02
 3  0      2.0000000E+00 -2.4852205E+01
 4  0      2.0000000E+00 -3.9280488E+00
 2  1      6.0000000E+00 -1.1542851E+02
 3  1      6.0000000E+00 -2.1209967E+01
 4  1      3.0000000E+00 -2.7370125E+00
 3  2      1.0000000E+01 -1.4702629E+01
 qcal electrons =  33.0000000000001066 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 1
 den= 1 2965.51707374202124
 qcal electrons =  32.9999999999997868 33.0000000000000000
   results for loop ,delta =  1 2965.51707374202124
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.7474781E+02
 2  0      2.0000000E+00 -1.2531392E+02
 3  0      2.0000000E+00 -2.4852205E+01
 4  0      2.0000000E+00 -3.9280488E+00
 2  1      6.0000000E+00 -1.1542851E+02
 3  1      6.0000000E+00 -2.1209967E+01
 4  1      3.0000000E+00 -2.7370125E+00
 3  2      1.0000000E+01 -1.4702629E+01
 
  Total energies
     One-electron contribution:   -3032.75217321927676
     Coulomb contribution     :   1537.58462904643375
     Exch-correl contribution :   44.5158205834928182
     Total                    :   -4525.82098168221728
 ecoul =  1975.95792590444512
 etxc,eexc =  52.5740809754089256 -161.948946196410674
 v0, v0p =  275.210596084276744 548.674737277815666
 z , l =  33 0
  nodes at e=0   4
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  2
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4445727E+02
 2  0      2.0000000E+00 -1.0290031E+02
 3  0      2.0000000E+00 -1.2494937E+01
 4  0      2.0000000E+00 -7.7888491E-01
 2  1      6.0000000E+00 -9.1770722E+01
 3  1      6.0000000E+00 -8.7428415E+00
 4  1      3.0000000E+00 -1.9078723E-01
 3  2      1.0000000E+01 -2.0763981E+00
 qcal electrons =  32.9999999999999076 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 2
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 qcal electrons =  32.9999999999999574 33.0000000000000000
   results for loop ,delta =  2 2228.61303555411314
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4445727E+02
 2  0      2.0000000E+00 -1.0290031E+02
 3  0      2.0000000E+00 -1.2494937E+01
 4  0      2.0000000E+00 -7.7888491E-01
 2  1      6.0000000E+00 -9.1770722E+01
 3  1      6.0000000E+00 -8.7428415E+00
 4  1      3.0000000E+00 -1.9078723E-01
 3  2      1.0000000E+01 -2.0763981E+00
 
  Total energies
     One-electron contribution:   -2545.68053004677859
     Coulomb contribution     :   1975.95792590444512
     Exch-correl contribution :   52.5740809754089256
     Total                    :   -4469.06437497581464
 ecoul =  1854.05773502197212
 etxc,eexc =  50.3703849363030329 -155.218799227872807
 v0, v0p =  267.352409824852657 549.538538138285503
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  3
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.5203522E+02
 2  0      2.0000000E+00 -1.0891961E+02
 3  0      2.0000000E+00 -1.5485196E+01
 4  0      2.0000000E+00 -1.3638388E+00
 2  1      6.0000000E+00 -9.8062143E+01
 3  1      6.0000000E+00 -1.1713411E+01
 4  1      3.0000000E+00 -5.7795270E-01
 3  2      1.0000000E+01 -4.9347516E+00
 qcal electrons =  32.9999999999999361 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 3
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 qcal electrons =  33.0000000000001776 33.0000000000000000
   results for loop ,delta =  3 133.760678601275913
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.5203522E+02
 2  0      2.0000000E+00 -1.0891961E+02
 3  0      2.0000000E+00 -1.5485196E+01
 4  0      2.0000000E+00 -1.3638388E+00
 2  1      6.0000000E+00 -9.8062143E+01
 3  1      6.0000000E+00 -1.1713411E+01
 4  1      3.0000000E+00 -5.7795270E-01
 3  2      1.0000000E+01 -4.9347516E+00
 
  Total energies
     One-electron contribution:   -2665.34241617799444
     Coulomb contribution     :   1854.05773502197212
     Exch-correl contribution :   50.3703849363030329
     Total                    :   -4469.02976626366399
 ecoul =  1905.59862460219756
 etxc,eexc =  51.3976882806587057 -158.358157427914421
 v0, v0p =  271.066548877244486 553.348174470572530
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  4
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4843235E+02
 2  0      2.0000000E+00 -1.0694387E+02
 3  0      2.0000000E+00 -1.3891210E+01
 4  0      2.0000000E+00 -1.0706689E+00
 2  1      6.0000000E+00 -9.5888683E+01
 3  1      6.0000000E+00 -1.0128909E+01
 4  1      3.0000000E+00 -3.9897469E-01
 3  2      1.0000000E+01 -3.4695656E+00
 qcal electrons =  32.9999999999997371 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 4
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 qcal electrons =  32.9999999999998721 33.0000000000000000
   results for loop ,delta =  4 220.814421272350558
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4843235E+02
 2  0      2.0000000E+00 -1.0694387E+02
 3  0      2.0000000E+00 -1.3891210E+01
 4  0      2.0000000E+00 -1.0706689E+00
 2  1      6.0000000E+00 -9.5888683E+01
 3  1      6.0000000E+00 -1.0128909E+01
 4  1      3.0000000E+00 -3.9897469E-01
 3  2      1.0000000E+01 -3.4695656E+00
 
  Total energies
     One-electron contribution:   -2612.67434906867356
     Coulomb contribution     :   1905.59862460219756
     Exch-correl contribution :   51.3976882806587057
     Total                    :   -4466.87528539021332
 ecoul =  1930.92912592882340
 etxc,eexc =  51.9100487655111067 -159.921566556184132
 v0, v0p =  272.841371606175358 554.490310938288644
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  5
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4670725E+02
 2  0      2.0000000E+00 -1.0584774E+02
 3  0      2.0000000E+00 -1.3200846E+01
 4  0      2.0000000E+00 -9.7294960E-01
 2  1      6.0000000E+00 -9.4707278E+01
 3  1      6.0000000E+00 -9.4443554E+00
 4  1      3.0000000E+00 -3.4579520E-01
 3  2      1.0000000E+01 -2.8346222E+00
 qcal electrons =  32.9999999999998650 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 5
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 qcal electrons =  32.9999999999998792 33.0000000000000000
   results for loop ,delta =  5 0.927824915434907527
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4670725E+02
 2  0      2.0000000E+00 -1.0584774E+02
 3  0      2.0000000E+00 -1.3200846E+01
 4  0      2.0000000E+00 -9.7294960E-01
 2  1      6.0000000E+00 -9.4707278E+01
 3  1      6.0000000E+00 -9.4443554E+00
 4  1      3.0000000E+00 -3.4579520E-01
 3  2      1.0000000E+01 -2.8346222E+00
 
  Total energies
     One-electron contribution:   -2587.75098070719832
     Coulomb contribution     :   1930.92912592882340
     Exch-correl contribution :   51.9100487655111067
     Total                    :   -4466.77005787051075
 ecoul =  1919.60972259156483
 etxc,eexc =  51.7270303571373802 -159.358895225276285
 v0, v0p =  272.213192838485440 554.683790403197008
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  6
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4730229E+02
 2  0      2.0000000E+00 -1.0633557E+02
 3  0      2.0000000E+00 -1.3518422E+01
 4  0      2.0000000E+00 -1.0623798E+00
 2  1      6.0000000E+00 -9.5210596E+01
 3  1      6.0000000E+00 -9.7593891E+00
 4  1      3.0000000E+00 -4.0704198E-01
 3  2      1.0000000E+01 -3.1377189E+00
 qcal electrons =  32.9999999999996234 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 6
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 qcal electrons =  33.0000000000003126 33.0000000000000000
   results for loop ,delta =  6 0.737214247830228625E-01
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4730229E+02
 2  0      2.0000000E+00 -1.0633557E+02
 3  0      2.0000000E+00 -1.3518422E+01
 4  0      2.0000000E+00 -1.0623798E+00
 2  1      6.0000000E+00 -9.5210596E+01
 3  1      6.0000000E+00 -9.7593891E+00
 4  1      3.0000000E+00 -4.0704198E-01
 3  2      1.0000000E+01 -3.1377189E+00
 
  Total energies
     One-electron contribution:   -2598.85553700512128
     Coulomb contribution     :   1919.60972259156483
     Exch-correl contribution :   51.7270303571373802
     Total                    :   -4466.73822923954867
 ecoul =  1920.50102081887712
 etxc,eexc =  51.7438916746215938 -159.410206682248173
 v0, v0p =  272.274705939511136 554.701315574036016
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  7
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4724045E+02
 2  0      2.0000000E+00 -1.0628584E+02
 3  0      2.0000000E+00 -1.3499703E+01
 4  0      2.0000000E+00 -1.0606301E+00
 2  1      6.0000000E+00 -9.5158236E+01
 3  1      6.0000000E+00 -9.7407616E+00
 4  1      3.0000000E+00 -4.0594336E-01
 3  2      1.0000000E+01 -3.1194741E+00
 qcal electrons =  32.9999999999997868 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 7
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 qcal electrons =  32.9999999999978755 33.0000000000000000
   results for loop ,delta =  7 0.341371301213387764E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4724045E+02
 2  0      2.0000000E+00 -1.0628584E+02
 3  0      2.0000000E+00 -1.3499703E+01
 4  0      2.0000000E+00 -1.0606301E+00
 2  1      6.0000000E+00 -9.5158236E+01
 3  1      6.0000000E+00 -9.7407616E+00
 4  1      3.0000000E+00 -4.0594336E-01
 3  2      1.0000000E+01 -3.1194741E+00
 
  Total energies
     One-electron contribution:   -2597.97980283458355
     Coulomb contribution     :   1920.50102081887712
     Exch-correl contribution :   51.7438916746215938
     Total                    :   -4466.73693197883949
 ecoul =  1921.33068150719828
 etxc,eexc =  51.7583361416430705 -159.454825106954445
 v0, v0p =  272.312528079772960 554.841050037280638
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  8
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4719384E+02
 2  0      2.0000000E+00 -1.0624972E+02
 3  0      2.0000000E+00 -1.3477575E+01
 4  0      2.0000000E+00 -1.0531156E+00
 2  1      6.0000000E+00 -9.5119717E+01
 3  1      6.0000000E+00 -9.7187619E+00
 4  1      3.0000000E+00 -3.9987446E-01
 3  2      1.0000000E+01 -3.0985240E+00
 qcal electrons =  32.9999999999996874 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 8
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 qcal electrons =  33.0000000000423555 33.0000000000000000
   results for loop ,delta =  8 0.143986037198479431E-03
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4719384E+02
 2  0      2.0000000E+00 -1.0624972E+02
 3  0      2.0000000E+00 -1.3477575E+01
 4  0      2.0000000E+00 -1.0531156E+00
 2  1      6.0000000E+00 -9.5119717E+01
 3  1      6.0000000E+00 -9.7187619E+00
 4  1      3.0000000E+00 -3.9987446E-01
 3  2      1.0000000E+01 -3.0985240E+00
 
  Total energies
     One-electron contribution:   -2597.16425185754997
     Coulomb contribution     :   1921.33068150719828
     Exch-correl contribution :   51.7583361416430705
     Total                    :   -4466.73659722310549
 ecoul =  1921.50858672485128
 etxc,eexc =  51.7611431222219593 -159.463422764888946
 v0, v0p =  272.322333523907560 554.848470796327319
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  9
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718300E+02
 2  0      2.0000000E+00 -1.0623900E+02
 3  0      2.0000000E+00 -1.3474235E+01
 4  0      2.0000000E+00 -1.0522415E+00
 2  1      6.0000000E+00 -9.5108621E+01
 3  1      6.0000000E+00 -9.7154212E+00
 4  1      3.0000000E+00 -3.9911749E-01
 3  2      1.0000000E+01 -3.0950536E+00
 qcal electrons =  33.0000000000000071 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 9
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 qcal electrons =  32.9999999999983231 33.0000000000000000
   results for loop ,delta =  9 0.157317067754229486E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718300E+02
 2  0      2.0000000E+00 -1.0623900E+02
 3  0      2.0000000E+00 -1.3474235E+01
 4  0      2.0000000E+00 -1.0522415E+00
 2  1      6.0000000E+00 -9.5108621E+01
 3  1      6.0000000E+00 -9.7154212E+00
 4  1      3.0000000E+00 -3.9911749E-01
 3  2      1.0000000E+01 -3.0950536E+00
 
  Total energies
     One-electron contribution:   -2596.98909268515536
     Coulomb contribution     :   1921.50858672485128
     Exch-correl contribution :   51.7611431222219593
     Total                    :   -4466.73653628778447
 ecoul =  1921.43525408540336
 etxc,eexc =  51.7599801691510493 -159.459831503769749
 v0, v0p =  272.319651893018261 554.844268861637829
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  10
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718610E+02
 2  0      2.0000000E+00 -1.0624234E+02
 3  0      2.0000000E+00 -1.3476302E+01
 4  0      2.0000000E+00 -1.0528491E+00
 2  1      6.0000000E+00 -9.5111992E+01
 3  1      6.0000000E+00 -9.7174668E+00
 4  1      3.0000000E+00 -3.9959049E-01
 3  2      1.0000000E+01 -3.0970562E+00
 qcal electrons =  32.9999999999997655 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 10
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 den= 10 0.254041000497588808E-06
 qcal electrons =  33.0000000000002203 33.0000000000000000
   results for loop ,delta =  10 0.254041000497588808E-06
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718610E+02
 2  0      2.0000000E+00 -1.0624234E+02
 3  0      2.0000000E+00 -1.3476302E+01
 4  0      2.0000000E+00 -1.0528491E+00
 2  1      6.0000000E+00 -9.5111992E+01
 3  1      6.0000000E+00 -9.7174668E+00
 4  1      3.0000000E+00 -3.9959049E-01
 3  2      1.0000000E+01 -3.0970562E+00
 
  Total energies
     One-electron contribution:   -2597.06128256065722
     Coulomb contribution     :   1921.43525408540336
     Exch-correl contribution :   51.7599801691510493
     Total                    :   -4466.73655647690885
 ecoul =  1921.44574099674310
 etxc,eexc =  51.7601183810626111 -159.460267628752234
 v0, v0p =  272.319715433811780 554.846129425638537
 z , l =  33 0
  nodes at e=0   5
 z , l =  33 1
  nodes at e=0   3
 z , l =  33 2
  nodes at e=0   1
   results for loop =  11
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 qcal electrons =  32.9999999999997371 33.0000000000000000
 entering convrg with miter= 200
 entering convrg with loop 11
 den= 1 2965.51707374202124
 den= 2 2228.61303555411314
 den= 3 133.760678601275913
 den= 4 220.814421272350558
 den= 5 0.927824915434907527
 den= 6 0.737214247830228625E-01
 den= 7 0.341371301213387764E-03
 den= 8 0.143986037198479431E-03
 den= 9 0.157317067754229486E-06
 den= 10 0.254041000497588808E-06
 den= 11 0.827729346286708056E-09
 qcal electrons =  32.9999999999998082 33.0000000000000000
   results for loop ,delta =  11 0.827729346286708056E-09
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2597.05093084762120
     Coulomb contribution     :   1921.44574099674310
     Exch-correl contribution :   51.7601183810626111
     Total                    :   -4466.73655346330179
   calculation converged in 11  iterations
      for nz =  33
     delta(density)  =  0.827729346286708056E-09
   results for loop =  11
  n  l     occupancy       energy
 1  0      2.0000000E+00 -8.4718587E+02
 2  0      2.0000000E+00 -1.0624195E+02
 3  0      2.0000000E+00 -1.3475957E+01
 4  0      2.0000000E+00 -1.0526964E+00
 2  1      6.0000000E+00 -9.5111605E+01
 3  1      6.0000000E+00 -9.7171259E+00
 4  1      3.0000000E+00 -3.9946418E-01
 3  2      1.0000000E+01 -3.0967224E+00
 
  Total energies
     One-electron contribution:   -2597.05093084762120
     Coulomb contribution     :   1921.44574099674310
     Exch-correl contribution :   51.7601183810626111
     Total                    :   -4466.73655346330179
 enter 0 if wish to recalculate atomic configuration
-------->1
natalie@<f1n11>/users/faculty/phy/natalie/www-home/s01phy345/programs: