EORB -1.064403 JATOM = 1 J = 1 ESX = -4104.34931876800 OCC = 2.00000000000000 2.00000000000000 ESUM = -5428.15093137600 JATOM = 1 J = 2 ESX = -471.805859688000 OCC = 2.00000000000000 2.00000000000000 ESUM = -9532.50025014400 JATOM = 1 J = 3 ESX = -405.418394392000 OCC = 2.00000000000000 2.00000000000000 ESUM = -10004.3061098320 JATOM = 1 J = 4 ESX = -796.158855264000 OCC = 4.00000000000000 4.00000000000000 ESUM = -10409.7245042240 JATOM = 1 J = 5 ESX = -45.1025705760000 OCC = 2.00000000000000 2.00000000000000 ESUM = -11205.8833594880 JATOM = 2 J = 1 ESX = -1040.40115145600 OCC = 2.00000000000000 2.00000000000000 ESUM = -11250.9859300640 JATOM = 2 J = 2 ESX = -72.4638577200000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12291.3870815200 JATOM = 2 J = 3 ESX = -46.8723019680000 OCC = 2.00000000000000 2.00000000000000 ESUM = -12363.8509392400 JATOM = 2 J = 4 ESX = -92.9847744480000 OCC = 4.00000000000000 4.00000000000000 ESUM = -12410.7232412080 ESUM = -12503.7080156560 557. ITERATION :CINT Core integral, Spin Up atom 1 11.9982759760911 :CINT Core integral, Spin Up atom 2 9.99608049711433 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= 12.6631489 :NTO001: TOTAL CHARGE IN SPHERE 1 = 24.9916940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368709 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 160.00000 159.97741 1.00014 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.6854452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918210 :OTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0001236 for atom 1 spin 1) 0.0007032 Big check 0.412D-04 0.671D-04 0.879D-04 allocating PS: 0 MB allocating SB: 0 MB allocating Y,S: 3 MB MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.6854462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 24.9918208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 11.8368176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 160.00000 160.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -12503.708016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 13.022 0.000 0.000 13.022 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 6.194 0.000 0.000 -6.194 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 7.518 7.518 7.518 partial forces :FCA002: 2.ATOM -3.576 -3.576 -3.576 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 7.518254804 7.518254804 7.518254804 partial forces :FGL002: 2.ATOM -3.576107377 -3.576107377 -3.576107377 partial forces