floF iqopt irstrnt ihfree qwt 2 1 1 0.000500 rel.rms dipole mom Qxx Qyy Qzz 0.01182 0.00000 0.00000 0.00000 0.00000 Point charges before & after optimization NO At.No. q0 q(opt) IVARY d(rstr)/dq 1 6 -0.149000 -0.149000 -1 0.002786 2 1 0.097600 0.097600 -1 0.000000 3 1 0.097600 0.097600 -1 0.000000 4 1 0.097600 0.097600 -1 0.000000 5 7 -0.415700 -0.415700 -1 0.001169 6 1 0.271900 0.271900 -1 0.000000 7 6 0.000000 0.214802 0 0.002110 8 8 0.000000 -0.455023 0 0.001073 9 6 0.000000 0.440678 0 0.001106 10 6 0.000000 -0.580394 0 0.000849 11 1 0.000000 0.230150 0 0.000000 12 6 0.000000 0.546609 0 0.000900 13 6 0.000000 0.627861 0 0.000786 14 8 0.000000 -0.775845 0 0.000639 15 8 0.000000 -0.673807 0 0.000734 16 6 0.000000 -0.790615 0 0.000627 17 6 0.000000 0.129410 0 0.003057 18 1 0.000000 0.093648 0 0.000000 19 6 0.000000 -0.352368 0 0.001365 20 1 0.000000 0.116022 0 0.000000 21 6 0.000000 0.596326 0 0.000827 22 6 0.000000 -0.386959 0 0.001250 23 6 0.000000 0.079841 0 0.003906 24 1 0.000000 0.148065 0 0.000000 25 6 0.000000 -0.614839 0 0.000803 26 1 0.000000 0.165480 0 0.000000 27 6 0.000000 0.906069 0 0.000548 28 8 0.000000 -0.775724 0 0.000639 29 6 0.000000 -0.783444 0 0.000633 30 1 0.000000 0.206985 0 0.000000 31 6 0.000000 0.559558 0 0.000879 32 8 0.000000 -0.377967 0 0.001279 33 6 0.000000 0.545248 0 0.000902 34 6 0.000000 -0.362708 0 0.001328 35 6 0.000000 0.050194 0 0.004467 36 1 0.000000 0.158582 0 0.000000 37 6 0.000000 -0.604041 0 0.000817 38 1 0.000000 0.163106 0 0.000000 39 6 0.000000 0.900514 0 0.000552 40 8 0.000000 -0.776397 0 0.000639 41 6 0.000000 -0.774453 0 0.000640 42 1 0.000000 0.205434 0 0.000000 43 6 -0.149000 -0.149000 1 0.002786 44 1 0.097600 0.097600 2 0.000000 45 1 0.097600 0.097600 3 0.000000 46 1 0.097600 0.097600 4 0.000000 47 7 -0.415700 -0.415700 5 0.001169 48 1 0.271900 0.271900 6 0.000000 49 6 0.000000 0.214802 7 0.002110 50 8 0.000000 -0.455023 8 0.001073 51 6 0.000000 0.440678 9 0.001106 52 6 0.000000 -0.580394 10 0.000849 53 1 0.000000 0.230150 11 0.000000 54 6 0.000000 0.546609 12 0.000900 55 6 0.000000 0.627861 13 0.000786 56 8 0.000000 -0.775845 14 0.000639 57 8 0.000000 -0.673807 15 0.000734 58 6 0.000000 -0.790615 16 0.000627 59 6 0.000000 0.129410 17 0.003057 60 1 0.000000 0.093648 18 0.000000 61 6 0.000000 -0.352368 19 0.001365 62 1 0.000000 0.116022 20 0.000000 63 6 0.000000 0.596326 21 0.000827 64 6 0.000000 -0.386959 22 0.001250 65 6 0.000000 0.079841 23 0.003906 66 1 0.000000 0.148065 24 0.000000 67 6 0.000000 -0.614839 25 0.000803 68 1 0.000000 0.165480 26 0.000000 69 6 0.000000 0.906069 27 0.000548 70 8 0.000000 -0.775724 28 0.000639 71 6 0.000000 -0.783444 29 0.000633 72 1 0.000000 0.206985 30 0.000000 73 6 0.000000 0.559558 31 0.000879 74 8 0.000000 -0.377967 32 0.001279 75 6 0.000000 0.545248 33 0.000902 76 6 0.000000 -0.362708 34 0.001328 77 6 0.000000 0.050194 35 0.004467 78 1 0.000000 0.158582 36 0.000000 79 6 0.000000 -0.604041 37 0.000817 80 1 0.000000 0.163106 38 0.000000 81 6 0.000000 0.900514 39 0.000552 82 8 0.000000 -0.776397 40 0.000639 83 6 0.000000 -0.774453 41 0.000640 84 1 0.000000 0.205434 42 0.000000 Statistics of the fitting: The initial sum of squares (ssvpot) 5385.120 The residual sum of squares (chipot) 0.752 The std err of estimate (sqrt(chipot/N)) 0.00281 ESP relative RMS (SQRT(chipot/ssvpot)) 0.01182