EORB 0.000000 JATOM = 1 J = 1 ESX = -5912.07196213000 OCC = 2.00000000000000 2.00000000000000 ESUM = -6804.48040307300 JATOM = 1 J = 2 ESX = -944.074231438000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12716.5523652030 JATOM = 1 J = 3 ESX = -891.151100538000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13660.6265966410 JATOM = 1 J = 4 ESX = -1651.00164132000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14551.7776971790 JATOM = 1 J = 5 ESX = -201.311727228000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16202.7793384990 JATOM = 1 J = 6 ESX = -178.912017508000 OCC = 2.00000000000000 2.00000000000000 ESUM = -16404.0910657270 JATOM = 1 J = 7 ESX = -332.021360544000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16583.0030832350 JATOM = 1 J = 8 ESX = -253.739715864000 OCC = 4.00000000000000 4.00000000000000 ESUM = -16915.0244437790 JATOM = 1 J = 9 ESX = -372.299320458000 OCC = 6.00000000000000 6.00000000000000 ESUM = -17168.7641596430 JATOM = 1 J = 10 ESX = -38.7145652080000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17541.0634801010 JATOM = 1 J = 11 ESX = -30.3954072900000 OCC = 2.00000000000000 2.00000000000000 ESUM = -17579.7780453090 JATOM = 1 J = 12 ESX = -55.2472001880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -17610.1734525990 JATOM = 1 J = 13 ESX = -27.9397394840000 OCC = 4.00000000000000 4.00000000000000 ESUM = -17665.4206527870 JATOM = 1 J = 14 ESX = -40.4519780100000 OCC = 6.00000000000000 6.00000000000000 ESUM = -17693.3603922710 ESUM = -17733.8123702810 51. ITERATION :CINT Core integral, Spin Up atom 1 45.9992702384054 IFFT-PARAMETERS USED: 18 18 18 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.8744634 :NTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 58.00000 57.99927 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.8751705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248295 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000218 :DIS : CHARGE DISTANCE ( 0.0000218 for atom 1 spin 1) 0.0000218 Big check 0.727D-05 0.154D-04 0.218D-04 MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.8751831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 55.1248169 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 58.00000 58.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -17733.812370