link iqopt irstrnt ihfree qwt 2 1 1 0.001000 rel.rms dipole mom Qxx Qyy Qzz 0.02342 17.19180-166.92888 88.61126 78.31762 Point charges before & after optimization NO At.No. q0 q(opt) IVARY d(rstr)/dq 1 6 -0.366200 -0.366200 -1 0.002634 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 0.001651 6 8 -0.567900 -0.567900 -1 0.001734 7 7 -0.593772 -0.593772 -1 0.001661 8 1 0.283073 0.283073 -1 0.000000 9 6 0.380929 0.381146 0 0.002538 10 1 -0.008520 -0.030608 0 0.000000 11 1 -0.054473 -0.030608 10 0.000000 12 6 -0.039731 -0.037220 0 0.009372 13 1 0.001145 0.003276 0 0.000000 14 1 -0.001831 0.003276 13 0.000000 15 6 0.005608 -0.058077 0 0.008647 16 1 -0.013909 0.005600 0 0.000000 17 1 -0.008631 0.005600 16 0.000000 18 6 0.073201 0.128290 0 0.006147 19 1 -0.046759 -0.041307 0 0.000000 20 1 -0.025881 -0.041307 19 0.000000 21 6 -0.001983 -0.057442 0 0.008670 22 1 -0.016497 0.027895 0 0.000000 23 1 0.053254 0.027895 22 0.000000 24 6 0.196344 0.206412 0 0.004360 25 1 -0.009351 0.002134 0 0.000000 26 1 0.014175 0.002134 25 0.000000 27 8 -0.494292 -0.494292 -1 0.001983 28 15 1.165900 1.165900 -1 0.000855 29 8 -0.776100 -0.776100 -1 0.001278 30 8 -0.776100 -0.776100 -1 0.001278 31 8 -0.495400 -0.495400 -1 0.001979 32 6 0.152256 0.182533 0 0.004805 33 1 -0.007771 0.002356 0 0.000000 34 1 0.037909 0.002356 33 0.000000 35 1 0.007206 0.002356 33 0.000000 Statistics of the fitting: The initial sum of squares (ssvpot) 721.197 The residual sum of squares (chipot) 0.396 The std err of estimate (sqrt(chipot/N)) 0.00223 ESP relative RMS (SQRT(chipot/ssvpot)) 0.02342 Dipole Moment (Debye)= 17.19180