EORB -1.059477 JATOM = 1 J = 1 ESX = -4104.35601029600 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.11018829900 JATOM = 1 J = 2 ESX = -471.813847184000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.46619859500 JATOM = 1 J = 3 ESX = -405.426268488000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2800457790 JATOM = 1 J = 4 ESX = -796.174621456000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7063142670 JATOM = 1 J = 5 ESX = -45.1083081120000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8809357230 JATOM = 2 J = 1 ESX = -1040.40183525600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9892438350 JATOM = 2 J = 2 ESX = -72.4641454640000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3910790910 JATOM = 2 J = 3 ESX = -46.8726137040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8552245550 JATOM = 2 J = 4 ESX = -92.9853944160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7278382590 ESUM = -12503.7132326750 45. ITERATION :CINT Core integral, Spin Up atom 1 11.9982767032217 :CINT Core integral, Spin Up atom 2 9.99608073290394 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= 12.6650286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914397 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366562 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6877384 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914035 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366619 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000585 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0000585 for atom 1 spin 1) 0.0002644 Big check 0.195D-04 0.295D-04 0.330D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6877346 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9914033 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8366630 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.713233 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 12.284 0.000 0.000 12.284 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 7.057 0.000 0.000 -7.057 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 7.092 7.092 7.092 partial forces :FCA002: 2.ATOM -4.074 -4.074 -4.074 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.092170328 7.092170328 7.092170328 partial forces :FGL002: 2.ATOM -4.074360632 -4.074360632 -4.074360632 partial forces