EORB -0.53243313 JATOM = 1 J = 1 ESX = -17025.3940195860 OCC = 2.00000000000000 2.00000000000000 ESUM = -20906.7826926370 JATOM = 1 J = 2 ESX = -3177.79401879000 OCC = 2.00000000000000 2.00000000000000 ESUM = -37932.1767122230 JATOM = 1 J = 3 ESX = -3063.25460041400 OCC = 2.00000000000000 2.00000000000000 ESUM = -41109.9707310130 JATOM = 1 J = 4 ESX = -5000.56345818400 OCC = 4.00000000000000 4.00000000000000 ESUM = -44173.2253314270 JATOM = 1 J = 5 ESX = -800.583413008000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49173.7887896110 JATOM = 1 J = 6 ESX = -748.725167538000 OCC = 2.00000000000000 2.00000000000000 ESUM = -49974.3722026189 JATOM = 1 J = 7 ESX = -1238.00690325200 OCC = 4.00000000000000 4.00000000000000 ESUM = -50723.0973701570 JATOM = 1 J = 8 ESX = -1074.53738591200 OCC = 4.00000000000000 4.00000000000000 ESUM = -51961.1042734089 JATOM = 1 J = 9 ESX = -1532.90739789000 OCC = 6.00000000000000 6.00000000000000 ESUM = -53035.6416593210 JATOM = 1 J = 10 ESX = -202.441348076000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54568.5490572109 JATOM = 1 J = 11 ESX = -179.114504916000 OCC = 2.00000000000000 2.00000000000000 ESUM = -54770.9904052869 JATOM = 1 J = 12 ESX = -290.590874168000 OCC = 4.00000000000000 4.00000000000000 ESUM = -54950.1049102029 JATOM = 1 J = 13 ESX = -216.518791524000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55240.6957843709 JATOM = 1 J = 14 ESX = -306.132009222000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55457.2145758949 JATOM = 1 J = 15 ESX = -43.3316054400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55763.3465851169 JATOM = 1 J = 16 ESX = -34.2926443380000 OCC = 2.00000000000000 2.00000000000000 ESUM = -55806.6781905569 JATOM = 1 J = 17 ESX = -52.5804506320000 OCC = 4.00000000000000 4.00000000000000 ESUM = -55840.9708348949 JATOM = 1 J = 18 ESX = -160.166101026000 OCC = 6.00000000000000 6.00000000000000 ESUM = -55893.5512855269 JATOM = 1 J = 19 ESX = -207.078212608000 OCC = 8.00000000000000 8.00000000000000 ESUM = -56053.7173865529 JATOM = 1 J = 20 ESX = -26.1703048600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -56260.7955991609 JATOM = 1 J = 21 ESX = -35.6863817460000 OCC = 6.00000000000000 6.00000000000000 ESUM = -56286.9659040209 JATOM = 2 J = 1 ESX = -145.475353780000 OCC = 2.00000000000000 2.00000000000000 ESUM = -56322.6522857669 ESUM = -56468.1276395469 191. ITERATION :CINT Core integral, Spin Up atom 1 77.9946858029171 :CINT Core integral, Spin Up atom 2 1.99999999841174 Allocating CLM-arrays 3 MB Allocating nwav-arrays 0 MB Allocating cfft-array 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 3.1970082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 87.8895454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.16133 0.99851 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 3.0361554 :OTO001: TOTAL CHARGE IN SPHERE 1 = 87.8890668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 8.5373889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0005399 for atom 1 spin 1) 0.0006349 Big check 0.180D-03 0.222D-03 0.212D-03 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 1 MB MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 3.0359894 :CTO001: TOTAL CHARGE IN SPHERE 1 = 87.8891474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 8.5374316 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 108.00000 108.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -56468.12763955 Time all 6.000000000000000E-002 Time to setup 0.000000000000000E+000 Time to analyze 4.000000000000000E-002 Time to readin 1.000000000000000E-002 TIme to scale 0.000000000000000E+000 Time for MSEC 0.000000000000000E+000 Time for output 9.999999999999995E-003