JATOM = 1 J = 1 ESX = -2053.55510255200 OCC = 2.00000000000000 2.00000000000000 ESUM = -6327.82958493200 JATOM = 1 J = 2 ESX = -237.222741512000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8381.38468748400 JATOM = 1 J = 3 ESX = -204.035115952000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8618.60742899600 JATOM = 1 J = 4 ESX = -400.730228192000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8822.64254494800 JATOM = 1 J = 5 ESX = -23.9046548400000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9223.37277314000 JATOM = 2 J = 1 ESX = -3672.26825050000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9247.27742798000 JATOM = 2 J = 2 ESX = -469.322508488000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12919.5456784800 JATOM = 2 J = 3 ESX = -420.714028532000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13388.8681869680 JATOM = 2 J = 4 ESX = -816.872688976000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13809.5822155000 JATOM = 2 J = 5 ESX = -59.7680079440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14626.4549044760 JATOM = 2 J = 6 ESX = -43.1466214240000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14686.2229124200 JATOM = 2 J = 7 ESX = -82.8404299280000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14729.3695338440 ESUM = -14812.2099637720 26. ITERATION :CINT Core integral, Spin Up atom 1 11.9990412672360 :CINT Core integral, Spin Up atom 2 17.9996050809669 IFFT-PARAMETERS USED: 18 18 26 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5241443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422271 :NTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 120.00000 119.99725 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5268953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943219 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000586 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DIS : CHARGE DISTANCE ( 0.0000586 for atom 1 spin 1) 0.0002323 Big check 0.195D-04 0.411D-04 0.581D-04 MSEC1 MIXING SCHEME WITH 0.175 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5269188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1422310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 31.5943097 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 120.00000 120.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14812.209964 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 :FOR002: 2.ATOM 208.150 0.000 0.000 208.150 partial forces 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 208.150 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 208.150000000 partial forces