EORB -0.323492 JATOM = 1 J = 1 ESX = -17023.5791445240 OCC = 2.00000000000000 2.00000000000000 ESUM = -20825.8165498260 JATOM = 1 J = 2 ESX = -3177.01548458200 OCC = 2.00000000000000 2.00000000000000 ESUM = -37849.3956943500 JATOM = 1 J = 3 ESX = -3062.87178467000 OCC = 2.00000000000000 2.00000000000000 ESUM = -41026.4111789320 JATOM = 1 J = 4 ESX = -4999.72114450000 OCC = 4.00000000000000 4.00000000000000 ESUM = -44089.2829636020 JATOM = 1 J = 5 ESX = -799.962844954000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49089.0041081020 JATOM = 1 J = 6 ESX = -748.209983394000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49888.9669530560 JATOM = 1 J = 7 ESX = -1236.97140276800 OCC = 4.00000000000000 4.00000000000000 ESUM = -50637.1769364500 JATOM = 1 J = 8 ESX = -1073.50618451200 OCC = 4.00000000000000 4.00000000000000 ESUM = -51874.1483392180 JATOM = 1 J = 9 ESX = -1531.35450394200 OCC = 6.00000000000000 6.00000000000000 ESUM = -52947.6545237300 JATOM = 1 J = 10 ESX = -201.853131704000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54479.0090276720 JATOM = 1 J = 11 ESX = -178.564970652000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54680.8621593760 JATOM = 1 J = 12 ESX = -289.478394192000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54859.4271300280 JATOM = 1 J = 13 ESX = -215.436380764000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55148.9055242200 JATOM = 1 J = 14 ESX = -304.506599562000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55364.3419049840 JATOM = 1 J = 15 ESX = -42.8017278380000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55668.8485045460 JATOM = 1 J = 16 ESX = -33.7705102400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55711.6502323840 JATOM = 1 J = 17 ESX = -51.5110360480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55745.4207426240 JATOM = 1 J = 18 ESX = -158.574974136000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55796.9317786720 JATOM = 1 J = 19 ESX = -204.956535488000 OCC = 8.00000000000000 8.00000000000000 ESUM = -55955.5067528080 JATOM = 1 J = 20 ESX = -25.1225034400000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56160.4632882960 JATOM = 1 J = 21 ESX = -34.1158859520000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56185.5857917360 JATOM = 2 J = 1 ESX = -53.4093024660000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56219.7016776880 ESUM = -56273.1109801540 61. ITERATION :CINT Core integral, Spin Up atom 1 77.9997651737654 :CINT Core integral, Spin Up atom 2 1.99999838793322 IFFT-PARAMETERS USED: 34 34 34 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 2.4904813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 90.5777598 :NTO002: TOTAL CHARGE IN SPHERE 2 = 5.9308178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 99.00000 98.99906 1.00001 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 2.4944819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 90.5760765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 5.9294415 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0050892 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0013162 :DIS : CHARGE DISTANCE ( 0.0050892 for atom 1 spin 1) 0.0064054 Big check 0.170D-02 0.263D-02 0.320D-02 MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 2.4935822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 90.5768125 :CTO002: TOTAL CHARGE IN SPHERE 2 = 5.9296053 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 99.00000 99.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56273.110980