link iqopt irstrnt ihfree qwt 2 1 1 0.000500 rel.rms dipole mom Qxx Qyy Qzz 0.01544 17.02757-163.77150 85.38284 78.38866 Point charges before & after optimization NO At.No. q0 q(opt) IVARY d(rstr)/dq 1 6 -0.366200 -0.366200 -1 0.001317 2 1 0.112300 0.112300 -1 0.000000 3 1 0.112300 0.112300 -1 0.000000 4 1 0.112300 0.112300 -1 0.000000 5 6 0.597200 0.597200 -1 0.000826 6 8 -0.567900 -0.567900 -1 0.000867 7 7 0.000000 -0.593772 0 0.000830 8 1 0.000000 0.283073 0 0.000000 9 6 0.000000 0.380929 0 0.001269 10 1 0.000000 -0.008520 0 0.000000 11 1 0.000000 -0.054473 0 0.000000 12 6 0.000000 -0.039731 0 0.004646 13 1 0.000000 0.001145 0 0.000000 14 1 0.000000 -0.001831 0 0.000000 15 6 0.000000 0.005608 0 0.004992 16 1 0.000000 -0.013909 0 0.000000 17 1 0.000000 -0.008631 0 0.000000 18 6 0.000000 0.073201 0 0.004033 19 1 0.000000 -0.046759 0 0.000000 20 1 0.000000 -0.025881 0 0.000000 21 6 0.000000 -0.001983 0 0.004999 22 1 0.000000 -0.016497 0 0.000000 23 1 0.000000 0.053254 0 0.000000 24 6 0.000000 0.196344 0 0.002268 25 1 0.000000 -0.009351 0 0.000000 26 1 0.000000 0.014175 0 0.000000 27 8 0.000000 -0.494292 0 0.000991 28 15 1.165900 1.165900 -1 0.000427 29 8 -0.776100 -0.776100 -1 0.000639 30 8 -0.776100 -0.776100 -1 0.000639 31 8 -0.495400 -0.495400 -1 0.000989 32 6 0.000000 0.152256 0 0.002745 33 1 0.000000 -0.007771 0 0.000000 34 1 0.000000 0.037909 0 0.000000 35 1 0.000000 0.007206 0 0.000000 Statistics of the fitting: The initial sum of squares (ssvpot) 721.197 The residual sum of squares (chipot) 0.172 The std err of estimate (sqrt(chipot/N)) 0.00147 ESP relative RMS (SQRT(chipot/ssvpot)) 0.01544 Dipole Moment (Debye)= 17.02757