EORB -1.068622 JATOM = 1 J = 1 ESX = -4104.33917572800 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.21439534200 JATOM = 1 J = 2 ESX = -471.795497744000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.55357107000 JATOM = 1 J = 3 ESX = -405.407953056000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.3490688140 JATOM = 1 J = 4 ESX = -796.137991104000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7570218700 JATOM = 1 J = 5 ESX = -45.0982315600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8950129740 JATOM = 2 J = 1 ESX = -1040.39357546400 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9932445340 JATOM = 2 J = 2 ESX = -72.4578543600000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3868199980 JATOM = 2 J = 3 ESX = -46.8662000560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8446743580 JATOM = 2 J = 4 ESX = -92.9725851360000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7108744140 ESUM = -12503.6834595500 366. ITERATION :CINT Core integral, Spin Up atom 1 11.9982751365363 :CINT Core integral, Spin Up atom 2 9.99607930219146 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= 12.6609413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9913600 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8377547 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97740 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6840059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001930 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000787 :DIS : CHARGE DISTANCE ( 0.0001930 for atom 1 spin 1) 0.0010870 Big check 0.643D-04 0.104D-03 0.136D-03 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= 12.6840067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9911652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8378332 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.683460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.107 0.000 0.000 15.107 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 3.831 0.000 0.000 -3.831 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 8.722 8.722 8.722 partial forces :FCA002: 2.ATOM -2.212 -2.212 -2.212 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.722030051 8.722030051 8.722030051 partial forces :FGL002: 2.ATOM -2.211828763 -2.211828763 -2.211828763 partial forces