JATOM = 1 J = 1 ESX = -2052.62091406000 OCC = 2.00000000000000 2.00000000000000 ESUM = -19245.2284552000 JATOM = 1 J = 2 ESX = -236.282557044000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21297.8493692600 JATOM = 1 J = 3 ESX = -203.095728968000 OCC = 2.00000000000000 2.00000000000000 ESUM = -21534.1319263040 JATOM = 1 J = 4 ESX = -398.851314544000 OCC = 4.00000000000000 4.00000000000000 ESUM = -21737.2276552720 JATOM = 1 J = 5 ESX = -22.9588893360000 OCC = 2.00000000000000 2.00000000000000 ESUM = -22136.0789698160 JATOM = 2 J = 1 ESX = -3440.36056500800 OCC = 2.00000000000000 2.00000000000000 ESUM = -22159.0378591520 JATOM = 2 J = 2 ESX = -432.881751832000 OCC = 2.00000000000000 2.00000000000000 ESUM = -25599.3984241600 JATOM = 2 J = 3 ESX = -386.309040652000 OCC = 2.00000000000000 2.00000000000000 ESUM = -26032.2801759920 JATOM = 2 J = 4 ESX = -751.119525856000 OCC = 4.00000000000000 4.00000000000000 ESUM = -26418.5892166440 JATOM = 2 J = 5 ESX = -51.9065267960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27169.7087425000 JATOM = 2 J = 6 ESX = -36.2622288440000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27221.6152692960 JATOM = 2 J = 7 ESX = -69.5719070160000 OCC = 4.00000000000000 4.00000000000000 ESUM = -27257.8774981400 JATOM = 3 J = 1 ESX = -146.262544036000 OCC = 2.00000000000000 2.00000000000000 ESUM = -27327.4494051560 JATOM = 4 J = 1 ESX = -11378.7853995800 OCC = 2.00000000000000 2.00000000000000 ESUM = -27473.7119491920 JATOM = 4 J = 2 ESX = -1806.72244413600 OCC = 2.00000000000000 2.00000000000000 ESUM = -38852.4973487720 JATOM = 4 J = 3 ESX = -1703.57962140800 OCC = 2.00000000000000 2.00000000000000 ESUM = -40659.2197929080 JATOM = 4 J = 4 ESX = -3164.23646136800 OCC = 4.00000000000000 4.00000000000000 ESUM = -42362.7994143160 JATOM = 4 J = 5 ESX = -382.741811960000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45527.0358756840 JATOM = 4 J = 6 ESX = -339.277976876000 OCC = 2.00000000000000 2.00000000000000 ESUM = -45909.7776876440 JATOM = 4 J = 7 ESX = -631.208047624000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46249.0556645200 JATOM = 4 J = 8 ESX = -479.033411648000 OCC = 4.00000000000000 4.00000000000000 ESUM = -46880.2637121440 JATOM = 4 J = 9 ESX = -703.356204828000 OCC = 6.00000000000000 6.00000000000000 ESUM = -47359.2971237920 JATOM = 4 J = 10 ESX = -73.5647992720000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48062.6533286200 JATOM = 4 J = 11 ESX = -57.5775077040000 OCC = 2.00000000000000 2.00000000000000 ESUM = -48136.2181278920 JATOM = 4 J = 12 ESX = -105.092787432000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48193.7956355960 JATOM = 4 J = 13 ESX = -52.7051374560000 OCC = 4.00000000000000 4.00000000000000 ESUM = -48298.8884230280 JATOM = 4 J = 14 ESX = -76.4402545920000 OCC = 6.00000000000000 6.00000000000000 ESUM = -48351.5935604840 ESUM = -48428.0338150760 19. ITERATION :CINT Core integral, Spin Up atom 1 11.9991294277946 :CINT Core integral, Spin Up atom 2 17.9992432844497 :CINT Core integral, Spin Up atom 3 1.99999999841499 :CINT Core integral, Spin Up atom 4 45.9974915413820 IFFT-PARAMETERS USED: 20 20 42 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 12.3025727 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1482260 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7815247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218523 :NTO004: TOTAL CHARGE IN SPHERE 4 = 53.4929449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 248.00000 247.99167 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 12.3106593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484592 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218595 :OTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928829 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000057 :DTO004: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 4 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0001852 for atom 1 spin 1) 0.0005938 Big check 0.617D-04 0.708D-04 0.742D-04 MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 12.3106573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1484616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.7814669 :CTO003: TOTAL CHARGE IN SPHERE 3 = 8.4218609 :CTO004: TOTAL CHARGE IN SPHERE 4 = 53.4928820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 248.00000 248.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -48428.033815 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 29.511 0.000 0.000 29.511 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 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 :FOR004: 4.ATOM 127.665 0.000 0.000 127.665 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 29.511 partial forces :FCA003: 3.ATOM 0.000 0.000 0.000 partial forces :FCA004: 4.ATOM 0.000 0.000 127.665 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 29.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL004: 4.ATOM 0.000000000 0.000000000 127.665000000 partial forces