EORB 0.000000 JATOM = 1 J = 1 ESX = -17947.4175952460 OCC = 2.00000000000000 2.00000000000000 ESUM = -22008.1455395890 JATOM = 1 J = 2 ESX = -3377.85807563600 OCC = 2.00000000000000 2.00000000000000 ESUM = -39955.5631348350 JATOM = 1 J = 3 ESX = -3258.15320726400 OCC = 2.00000000000000 2.00000000000000 ESUM = -43333.4212104710 JATOM = 1 J = 4 ESX = -5262.42247831200 OCC = 4.00000000000000 4.00000000000000 ESUM = -46591.5744177350 JATOM = 1 J = 5 ESX = -857.386681754000 OCC = 2.00000000000000 2.00000000000000 ESUM = -51853.9968960470 JATOM = 1 J = 6 ESX = -803.208125074000 OCC = 2.00000000000000 2.00000000000000 ESUM = -52711.3835778010 JATOM = 1 J = 7 ESX = -1315.83194387200 OCC = 4.00000000000000 4.00000000000000 ESUM = -53514.5917028750 JATOM = 1 J = 8 ESX = -1146.64589670800 OCC = 4.00000000000000 4.00000000000000 ESUM = -54830.4236467470 JATOM = 1 J = 9 ESX = -1632.68947307400 OCC = 6.00000000000000 6.00000000000000 ESUM = -55977.0695434550 JATOM = 1 J = 10 ESX = -220.041646836000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57609.7590165290 JATOM = 1 J = 11 ESX = -195.519226168000 OCC = 2.00000000000000 2.00000000000000 ESUM = -57829.8006633650 JATOM = 1 J = 12 ESX = -314.445675860000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58025.3198895330 JATOM = 1 J = 13 ESX = -237.082525644000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58339.7655653930 JATOM = 1 J = 14 ESX = -334.658747898000 OCC = 6.00000000000000 6.00000000000000 ESUM = -58576.8480910370 JATOM = 1 J = 15 ESX = -48.0345647200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58911.5068389350 JATOM = 1 J = 16 ESX = -38.3678271220000 OCC = 2.00000000000000 2.00000000000000 ESUM = -58959.5414036550 JATOM = 1 J = 17 ESX = -58.0920202440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -58997.9092307770 JATOM = 1 J = 18 ESX = -182.020376154000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59056.0012510210 JATOM = 1 J = 19 ESX = -235.271514376000 OCC = 8.00000000000000 8.00000000000000 ESUM = -59238.0216271750 JATOM = 1 J = 20 ESX = -29.8664186880000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59473.2931415510 JATOM = 1 J = 21 ESX = -40.6156391040000 OCC = 6.00000000000000 6.00000000000000 ESUM = -59503.1595602390 JATOM = 2 J = 1 ESX = -145.414920408000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59543.7751993430 ESUM = -59689.1901197510 55. ITERATION :CINT Core integral, Spin Up atom 1 77.9968594271673 :CINT Core integral, Spin Up atom 2 1.99999999827637 IFFT-PARAMETERS USED: 30 30 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1359309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 89.9408040 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4494451 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 110.00000 109.97563 1.00022 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1596775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372531 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0201022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016297 :DIS : CHARGE DISTANCE ( 0.0201022 for atom 1 spin 1) 0.0233616 Big check 0.670D-02 0.826D-02 0.779D-02 MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1597165 :CTO001: TOTAL CHARGE IN SPHERE 1 = 89.9372247 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4515294 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 110.00000 110.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -59689.190120