EORB -1.054608 JATOM = 1 J = 1 ESX = -4104.37194668800 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.03096709800 JATOM = 1 J = 2 ESX = -471.831127096000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.40291378600 JATOM = 1 J = 3 ESX = -405.443461608000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.2340408820 JATOM = 1 J = 4 ESX = -796.209019712000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.6775024900 JATOM = 1 J = 5 ESX = -45.1210362160000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8865222020 JATOM = 2 J = 1 ESX = -1040.39945612000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11251.0075584180 JATOM = 2 J = 2 ESX = -72.4616455920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.4070145380 JATOM = 2 J = 3 ESX = -46.8701199920000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8686601300 JATOM = 2 J = 4 ESX = -92.9804062720000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7387801220 ESUM = -12503.7191863940 504. ITERATION :CINT Core integral, Spin Up atom 1 11.9982782023990 :CINT Core integral, Spin Up atom 2 9.99608066009485 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= 12.6699475 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900318 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368359 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97742 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6925620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368368 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000153 for atom 1 spin 1) 0.0000723 Big check 0.510D-05 0.778D-05 0.904D-05 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6925435 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9900271 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368368 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.719186 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 11.667 0.000 0.000 11.667 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 7.897 0.000 0.000 -7.897 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 6.736 6.736 6.736 partial forces :FCA002: 2.ATOM -4.559 -4.559 -4.559 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 6.735945231 6.735945231 6.735945231 partial forces :FGL002: 2.ATOM -4.559334832 -4.559334832 -4.559334832 partial forces