JATOM = 1 J = 1 ESX = -12883.2082035520 OCC = 2.00000000000000 2.00000000000000 ESUM = -15805.9694400400 JATOM = 1 J = 2 ESX = -1844.17540524000 OCC = 2.00000000000000 2.00000000000000 ESUM = -28689.1776435920 JATOM = 1 J = 3 ESX = -1703.29852112800 OCC = 2.00000000000000 2.00000000000000 ESUM = -30533.3530488320 JATOM = 1 J = 4 ESX = -3252.63535787200 OCC = 4.00000000000000 4.00000000000000 ESUM = -32236.6515699600 JATOM = 1 J = 5 ESX = -317.256061496000 OCC = 2.00000000000000 2.00000000000000 ESUM = -35489.2869278320 JATOM = 1 J = 6 ESX = -262.615537976000 OCC = 2.00000000000000 2.00000000000000 ESUM = -35806.5429893280 JATOM = 1 J = 7 ESX = -499.105377968000 OCC = 4.00000000000000 4.00000000000000 ESUM = -36069.1585273040 JATOM = 1 J = 8 ESX = -305.758685072000 OCC = 4.00000000000000 4.00000000000000 ESUM = -36568.2639052720 JATOM = 1 J = 9 ESX = -451.002295968000 OCC = 6.00000000000000 6.00000000000000 ESUM = -36874.0225903440 JATOM = 2 J = 1 ESX = -1039.98300978400 OCC = 2.00000000000000 2.00000000000000 ESUM = -37325.0248863120 JATOM = 2 J = 2 ESX = -72.0097354560000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38365.0078960960 JATOM = 2 J = 3 ESX = -46.4203056960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -38437.0176315520 JATOM = 2 J = 4 ESX = -92.0802906240000 OCC = 4.00000000000000 4.00000000000000 ESUM = -38483.4379372480 ESUM = -38575.5182278720 33. ITERATION :CINT Core integral, Spin Up atom 1 27.9999997307637 :CINT Core integral, Spin Up atom 2 9.99765860500373 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= 13.7965861 :NTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696730 :NTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 232.00000 231.99060 1.00004 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 13.8059843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696712 :OTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788327 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 232.00000 232.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000057 for atom 1 spin 1) 0.0000299 Big check 0.189D-05 0.298D-05 0.374D-05 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 0 MB MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 13.8059844 :CTO001: TOTAL CHARGE IN SPHERE 1 = 42.4696720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 12.0788319 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 232.00000 232.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -38575.518228 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 15.552 0.000 0.000 15.552 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 7.679 0.000 0.000 7.679 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 8.979 8.979 8.979 partial forces :FCA002: 2.ATOM 4.433 4.433 4.433 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 8.978950907 8.978950907 8.978950907 partial forces :FGL002: 2.ATOM 4.433472481 4.433472481 4.433472481 partial forces