EORB -1.062793 JATOM = 1 J = 1 ESX = -4104.34741641600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.15592257700 JATOM = 1 J = 2 ESX = -471.804034800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.50333899300 JATOM = 1 J = 3 ESX = -405.416553000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.3073737930 JATOM = 1 J = 4 ESX = -796.155175712000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7239267930 JATOM = 1 J = 5 ESX = -45.1012113600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8791025050 JATOM = 2 J = 1 ESX = -1040.40204040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9803138650 JATOM = 2 J = 2 ESX = -72.4645392240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3823542650 JATOM = 2 J = 3 ESX = -46.8729985120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8468934890 JATOM = 2 J = 4 ESX = -92.9861659040000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7198920010 ESUM = -12503.7060579050 444. ITERATION :CINT Core integral, Spin Up atom 1 11.9982758312775 :CINT Core integral, Spin Up atom 2 9.99608059617454 IFFT-PARAMETERS USED: 22 22 22 Allocating CLM-arrays 6 MB Allocating nwav-arrays 0 MB Allocating ifft-arrays 0 MB CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.6622086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6849856 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920019 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367517 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000913 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DIS : CHARGE DISTANCE ( 0.0000913 for atom 1 spin 1) 0.0004418 Big check 0.304D-04 0.466D-04 0.552D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6848464 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9920243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8367643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.706058 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.973 0.000 0.000 12.973 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 :FOR002: 2.ATOM 6.221 0.000 0.000 -6.221 partial forces 0.7071068 0.4082483 0.5773503 0.7071068-0.7071068 0.0000000 -0.7071068 0.4082483 0.5773503 0.4082483 0.4082483-0.8164966 0.0000000-0.8164966 0.5773503 0.5773502 0.5773502 0.5773502 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 7.490 7.490 7.490 partial forces :FCA002: 2.ATOM -3.592 -3.592 -3.592 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.489964642 7.489964642 7.489964642 partial forces :FGL002: 2.ATOM -3.591695833 -3.591695833 -3.591695833 partial forces