EORB -1.066297 JATOM = 1 J = 1 ESX = -4104.34373352000 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.18241109300 JATOM = 1 J = 2 ESX = -471.800113160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.52614461300 JATOM = 1 J = 3 ESX = -405.412623496000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.3262577730 JATOM = 1 J = 4 ESX = -796.147319616000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7388812690 JATOM = 1 J = 5 ESX = -45.0993811920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8862008850 JATOM = 2 J = 1 ESX = -1040.39936721600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9855820770 JATOM = 2 J = 2 ESX = -72.4625312480000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3849492930 JATOM = 2 J = 3 ESX = -46.8709471600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8474805410 JATOM = 2 J = 4 ESX = -92.9820690560000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7184277010 ESUM = -12503.7004967570 614. ITERATION :CINT Core integral, Spin Up atom 1 11.9982755037652 :CINT Core integral, Spin Up atom 2 9.99608016368774 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= 12.6617545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918503 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370625 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6842942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918376 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0000690 for atom 1 spin 1) 0.0003776 Big check 0.230D-04 0.368D-04 0.472D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6842949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918445 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8370816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.700497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.630 0.000 0.000 13.630 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 5.382 0.000 0.000 -5.382 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 7.869 7.869 7.869 partial forces :FCA002: 2.ATOM -3.107 -3.107 -3.107 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.869283749 7.869283749 7.869283749 partial forces :FGL002: 2.ATOM -3.107298983 -3.107298983 -3.107298983 partial forces