EORB -1.058210 JATOM = 1 J = 1 ESX = -4104.35501222400 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.11349797700 JATOM = 1 J = 2 ESX = -471.812599512000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.46851020100 JATOM = 1 J = 3 ESX = -405.425049248000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2811097130 JATOM = 1 J = 4 ESX = -796.172178064000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7061589610 JATOM = 1 J = 5 ESX = -45.1071371760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8783370250 JATOM = 2 J = 1 ESX = -1040.40258560800 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9854742010 JATOM = 2 J = 2 ESX = -72.4647941040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3880598090 JATOM = 2 J = 3 ESX = -46.8732690640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8528539130 JATOM = 2 J = 4 ESX = -92.9867042240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7261229770 ESUM = -12503.7128272010 843. ITERATION :CINT Core integral, Spin Up atom 1 11.9982765849046 :CINT Core integral, Spin Up atom 2 9.99608081325383 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= 12.6649180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915025 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6872910 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915902 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000344 :DIS : CHARGE DISTANCE ( 0.0001029 for atom 1 spin 1) 0.0005491 Big check 0.343D-04 0.542D-04 0.686D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6872886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9915906 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8365874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.712827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.309 0.000 0.000 12.309 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 7.066 0.000 0.000 -7.066 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 7.107 7.107 7.107 partial forces :FCA002: 2.ATOM -4.080 -4.080 -4.080 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.106604084 7.106604084 7.106604084 partial forces :FGL002: 2.ATOM -4.079556784 -4.079556784 -4.079556784 partial forces