JATOM = 1 J = 1 ESX = -2053.33679564800 OCC = 2.00000000000000 2.00000000000000 ESUM = -12892.2193599090 JATOM = 1 J = 2 ESX = -236.998953124000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14945.5561555570 JATOM = 1 J = 3 ESX = -203.811824524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15182.5551086810 JATOM = 1 J = 4 ESX = -400.283563168000 OCC = 4.00000000000000 4.00000000000000 ESUM = -15386.3669332050 JATOM = 1 J = 5 ESX = -23.6843137560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -15786.6504963730 JATOM = 2 J = 1 ESX = -9289.21486082400 OCC = 2.00000000000000 2.00000000000000 ESUM = -15810.3348101290 JATOM = 2 J = 2 ESX = -1421.43517030000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25099.5496709530 JATOM = 2 J = 3 ESX = -1331.53639437200 OCC = 2.00000000000000 2.00000000000000 ESUM = -26520.9848412530 JATOM = 2 J = 4 ESX = -2501.67286148000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27852.5212356250 JATOM = 2 J = 5 ESX = -280.409736788000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30354.1940971050 JATOM = 2 J = 6 ESX = -243.458429768000 OCC = 2.00000000000000 2.00000000000000 ESUM = -30634.6038338930 JATOM = 2 J = 7 ESX = -456.834122600000 OCC = 4.00000000000000 4.00000000000000 ESUM = -30878.0622636610 JATOM = 2 J = 8 ESX = -326.529314328000 OCC = 4.00000000000000 4.00000000000000 ESUM = -31334.8963862610 JATOM = 2 J = 9 ESX = -480.358462488000 OCC = 6.00000000000000 6.00000000000000 ESUM = -31661.4257005890 JATOM = 2 J = 10 ESX = -45.2020494800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32141.7841630770 JATOM = 2 J = 11 ESX = -32.5065129800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -32186.9862125570 JATOM = 2 J = 12 ESX = -59.3047720720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -32219.4927255370 ESUM = -32278.7974976090 43. ITERATION :CINT Core integral, Spin Up atom 1 11.9994647763334 :CINT Core integral, Spin Up atom 2 35.9976831262325 IFFT-PARAMETERS USED: 18 18 28 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.2878377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 156.00000 155.99423 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.2936024 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727211 :OTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000106 :DIS : CHARGE DISTANCE ( 0.0000106 for atom 2 spin 1) 0.0000425 Big check 0.355D-05 0.751D-05 0.106D-04 MSEC1 MIXING SCHEME WITH 0.159 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.2936092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.3727220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 48.9804734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 156.00000 156.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -32278.797498 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 145.352 0.000 0.000 -145.352 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 -145.352 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 -145.352000000 partial forces