EORB 0.000000 JATOM = 1 J = 1 ESX = -18417.1424318680 OCC = 2.00000000000000 2.00000000000000 ESUM = -22566.8532085780 JATOM = 1 J = 2 ESX = -3480.74913341000 OCC = 2.00000000000000 2.00000000000000 ESUM = -40983.9956404460 JATOM = 1 J = 3 ESX = -3358.70843239600 OCC = 2.00000000000000 2.00000000000000 ESUM = -44464.7447738560 JATOM = 1 J = 4 ESX = -5395.42214805600 OCC = 4.00000000000000 4.00000000000000 ESUM = -47823.4532062520 JATOM = 1 J = 5 ESX = -886.645513632000 OCC = 2.00000000000000 2.00000000000000 ESUM = -53218.8753543080 JATOM = 1 J = 6 ESX = -831.380980656000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54105.5208679400 JATOM = 1 J = 7 ESX = -1355.56050671600 OCC = 4.00000000000000 4.00000000000000 ESUM = -54936.9018485960 JATOM = 1 J = 8 ESX = -1183.57753722800 OCC = 4.00000000000000 4.00000000000000 ESUM = -56292.4623553120 JATOM = 1 J = 9 ESX = -1683.66906878400 OCC = 6.00000000000000 6.00000000000000 ESUM = -57476.0398925400 JATOM = 1 J = 10 ESX = -229.086979564000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59159.7089613240 JATOM = 1 J = 11 ESX = -204.003492962000 OCC = 2.00000000000000 2.00000000000000 ESUM = -59388.7959408880 JATOM = 1 J = 12 ESX = -326.575251928000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59592.7994338500 JATOM = 1 J = 13 ESX = -247.636512992000 OCC = 4.00000000000000 4.00000000000000 ESUM = -59919.3746857780 JATOM = 1 J = 14 ESX = -349.253321982000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60167.0111987700 JATOM = 1 J = 15 ESX = -50.5105063520000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60516.2645207520 JATOM = 1 J = 16 ESX = -40.5341816180000 OCC = 2.00000000000000 2.00000000000000 ESUM = -60566.7750271040 JATOM = 1 J = 17 ESX = -60.9428180960000 OCC = 4.00000000000000 4.00000000000000 ESUM = -60607.3092087220 JATOM = 1 J = 18 ESX = -193.366883256000 OCC = 6.00000000000000 6.00000000000000 ESUM = -60668.2520268180 JATOM = 1 J = 19 ESX = -249.893058096000 OCC = 8.00000000000000 8.00000000000000 ESUM = -60861.6189100740 JATOM = 1 J = 20 ESX = -31.8351707320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -61111.5119681700 JATOM = 1 J = 21 ESX = -43.2314816280000 OCC = 6.00000000000000 6.00000000000000 ESUM = -61143.3471389020 JATOM = 2 J = 1 ESX = -144.948229652000 OCC = 2.00000000000000 2.00000000000000 ESUM = -61186.5786205300 ESUM = -61331.5268501820 58. ITERATION :CINT Core integral, Spin Up atom 1 77.9976485740799 :CINT Core integral, Spin Up atom 2 1.99999999820385 IFFT-PARAMETERS USED: 30 30 30 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1687740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211516 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 111.00000 110.99759 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.1710931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000167 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0000450 for atom 2 spin 1) 0.0001066 Big check 0.150D-04 0.268D-04 0.355D-04 MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.1710956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 91.0211337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.4038854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 111.00000 111.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -61331.526850