EORB -0.704726 JATOM = 1 J = 1 ESX = -2053.96998088000 OCC = 2.00000000000000 2.00000000000000 ESUM = -6385.83031454000 JATOM = 1 J = 2 ESX = -237.664253484000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8439.80029542000 JATOM = 1 J = 3 ESX = -204.473363452000 OCC = 2.00000000000000 2.00000000000000 ESUM = -8677.46454890400 JATOM = 1 J = 4 ESX = -401.607299832000 OCC = 4.00000000000000 4.00000000000000 ESUM = -8881.93791235600 JATOM = 1 J = 5 ESX = -24.3415268000000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9283.54521218800 JATOM = 2 J = 1 ESX = -3441.30190211200 OCC = 2.00000000000000 2.00000000000000 ESUM = -9307.88673898800 JATOM = 2 J = 2 ESX = -433.830401628000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12749.1886411000 JATOM = 2 J = 3 ESX = -387.256763416000 OCC = 2.00000000000000 2.00000000000000 ESUM = -13183.0190427280 JATOM = 2 J = 4 ESX = -753.015211048000 OCC = 4.00000000000000 4.00000000000000 ESUM = -13570.2758061440 JATOM = 2 J = 5 ESX = -52.8567758840000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14323.2910171920 JATOM = 2 J = 6 ESX = -37.2125389800000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14376.1477930760 JATOM = 2 J = 7 ESX = -71.4725921760000 OCC = 4.00000000000000 4.00000000000000 ESUM = -14413.3603320560 JATOM = 3 J = 1 ESX = -301.063868192000 OCC = 2.00000000000000 2.00000000000000 ESUM = -14484.8329242320 ESUM = -14785.8967924240 649. ITERATION :CINT Core integral, Spin Up atom 1 11.9992354929282 :CINT Core integral, Spin Up atom 2 17.9992871304515 :CINT Core integral, Spin Up atom 3 1.99999999654552 IFFT-PARAMETERS USED: 18 18 32 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 7.5774574 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070033 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8478972 :NTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548699 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 140.00000 139.99700 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 7.5803874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070098 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000281 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000335 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000109 :DIS : CHARGE DISTANCE ( 0.0000335 for atom 2 spin 1) 0.0001452 Big check 0.112D-04 0.184D-04 0.242D-04 MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 7.5803954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1070093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8479263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 10.2548667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 140.00000 140.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14785.896792 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 117.790 0.000 0.000 -117.790 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 :FOR003: 3.ATOM 97.921 0.000 0.000 -97.921 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 -117.790 partial forces :FCA003: 3.ATOM 0.000 0.000 -97.921 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 -117.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -97.921000000 partial forces