EORB -0.301092 JATOM = 1 J = 1 ESX = -17019.3409566880 OCC = 2.00000000000000 2.00000000000000 ESUM = -20807.2032142710 JATOM = 1 J = 2 ESX = -3176.23803350200 OCC = 2.00000000000000 2.00000000000000 ESUM = -37826.5441709590 JATOM = 1 J = 3 ESX = -3062.02466094400 OCC = 2.00000000000000 2.00000000000000 ESUM = -41002.7822044610 JATOM = 1 J = 4 ESX = -4998.67855761600 OCC = 4.00000000000000 4.00000000000000 ESUM = -44064.8068654050 JATOM = 1 J = 5 ESX = -799.690685000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49063.4854230210 JATOM = 1 J = 6 ESX = -747.934608760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49863.1761080210 JATOM = 1 J = 7 ESX = -1236.57936033200 OCC = 4.00000000000000 4.00000000000000 ESUM = -50611.1107167810 JATOM = 1 J = 8 ESX = -1073.19813215200 OCC = 4.00000000000000 4.00000000000000 ESUM = -51847.6900771130 JATOM = 1 J = 9 ESX = -1530.91775400000 OCC = 6.00000000000000 6.00000000000000 ESUM = -52920.8882092650 JATOM = 1 J = 10 ESX = -201.677041040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54451.8059632650 JATOM = 1 J = 11 ESX = -178.400000146000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54653.4830043050 JATOM = 1 J = 12 ESX = -289.170270424000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54831.8830044510 JATOM = 1 J = 13 ESX = -215.184464640000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55121.0532748750 JATOM = 1 J = 14 ESX = -304.130388222000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55336.2377395150 JATOM = 1 J = 15 ESX = -42.6912883780000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55640.3681277370 JATOM = 1 J = 16 ESX = -33.6616714000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55683.0594161150 JATOM = 1 J = 17 ESX = -51.2774418760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55716.7210875150 JATOM = 1 J = 18 ESX = -158.271124878000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55767.9985293910 JATOM = 1 J = 19 ESX = -204.550878504000 OCC = 8.00000000000000 8.00000000000000 ESUM = -55926.2696542690 JATOM = 1 J = 20 ESX = -24.8886154440000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56130.8205327730 JATOM = 1 J = 21 ESX = -33.7556233920000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56155.7091482170 JATOM = 2 J = 1 ESX = -36.7422418640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56189.4647716090 ESUM = -56226.2070134730 59. ITERATION :CINT Core integral, Spin Up atom 1 77.9969649392330 :CINT Core integral, Spin Up atom 2 1.99999986231701 IFFT-PARAMETERS USED: 26 26 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1316095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 88.5161235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 6.3492146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 98.00000 97.99695 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1339388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479918 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017412 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009315 :DIS : CHARGE DISTANCE ( 0.0017412 for atom 1 spin 1) 0.0026728 Big check 0.580D-03 0.987D-03 0.134D-02 MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1339419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 88.5180658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 6.3479923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 98.00000 98.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56226.207013