# Plot of error between approximated forces and full forces versus the Bond Order, created on Thu Sep 15 16:01:58 2011 # AtomNo Type No Pos0 Pos1 Pos2 Total0 Total1 Total2 #Order 1 0 0.000000e+00 0.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 4.504428e-03 3.309529e-04 1 0.000000e+00 1.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 4.504428e-03 -3.309529e-04 2 0.000000e+00 2.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 6.902110e-05 -4.539177e-03 2.977238e-04 3 0.000000e+00 3.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 6.902110e-05 -4.539177e-03 -2.977238e-04 4 0.000000e+00 4.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -6.900760e-05 -4.539190e-03 -2.977194e-04 5 0.000000e+00 5.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -6.900760e-05 -4.539190e-03 2.977194e-04 6 0.000000e+00 6.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -2.780851e-04 4.874074e-03 -1.728408e-04 7 0.000000e+00 7.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -2.780851e-04 4.874074e-03 1.728408e-04 8 0.000000e+00 8.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 2.780233e-04 4.874039e-03 1.728133e-04 9 0.000000e+00 9.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 2.780233e-04 4.874039e-03 -1.728133e-04 10 0.000000e+00 1.000000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 4.650044e-03 -3.934633e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 3.807429e-03 -2.268329e-03 5.982166e-04 12 0.000000e+00 1.200000e+01 -7.137701e+00 -2.836759e+00 -3.349545e+00 3.807429e-03 -2.268329e-03 -5.982166e-04 13 0.000000e+00 1.300000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -4.649937e-03 -3.934476e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -3.807367e-03 -2.268296e-03 -5.981896e-04 15 0.000000e+00 1.500000e+01 3.577483e-01 -2.836759e+00 -3.349545e+00 -3.807367e-03 -2.268296e-03 5.981896e-04 16 1.000000e+00 0.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 -3.600000e-08 -1.030545e-02 0.000000e+00 17 1.000000e+00 1.000000e+00 -4.639178e+00 -2.836710e+00 -3.349545e+00 7.351736e-04 1.013830e-02 -0.000000e+00 18 1.000000e+00 2.000000e+00 -2.140755e+00 -2.836710e+00 -3.349545e+00 -7.354902e-04 1.013809e-02 0.000000e+00 19 1.000000e+00 3.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.910266e-03 -5.959379e-03 -0.000000e+00 20 1.000000e+00 4.000000e+00 -8.914777e-01 -3.720059e+00 -3.349545e+00 -6.912293e-03 -5.960478e-03 -0.000000e+00 21 1.000000e+00 5.000000e+00 -7.137701e+00 -2.836759e+00 -3.349545e+00 8.250762e-03 4.271138e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 3.577483e-01 -2.836759e+00 -3.349545e+00 -8.248612e-03 4.272214e-03 -0.000000e+00 #Order 2 0 0.000000e+00 0.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 9.507610e-05 -1.439716e-03 1 0.000000e+00 1.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 1.300000e-09 9.507610e-05 1.439716e-03 2 0.000000e+00 2.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 6.686310e-05 -1.317254e-04 -1.472810e-03 3 0.000000e+00 3.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 6.686310e-05 -1.317254e-04 1.472810e-03 4 0.000000e+00 4.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -6.685360e-05 -1.317349e-04 1.472815e-03 5 0.000000e+00 5.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -6.685360e-05 -1.317349e-04 -1.472815e-03 6 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -2.759141e-04 4.667172e-04 1.597781e-03 7 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -2.759141e-04 4.667172e-04 -1.597781e-03 8 0.000000e+00 8.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 2.759393e-04 4.667511e-04 -1.597806e-03 9 0.000000e+00 9.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 2.759393e-04 4.667511e-04 1.597806e-03 10 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.530174e-03 -4.758276e-04 0.000000e+00 11 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.952943e-04 -6.366520e-05 -2.871521e-04 12 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.952943e-04 -6.366520e-05 2.871521e-04 13 0.000000e+00 1.300000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 -1.530209e-03 -4.758002e-04 0.000000e+00 14 0.000000e+00 1.400000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 1.952706e-04 -6.369960e-05 2.871759e-04 15 0.000000e+00 1.500000e+01 -8.914787e-01 -3.720059e+00 -3.349545e+00 1.952706e-04 -6.369960e-05 -2.871759e-04 16 1.000000e+00 0.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -3.700000e-08 -1.480738e-02 0.000000e+00 17 1.000000e+00 1.000000e+00 -5.888454e+00 -4.603408e+00 -3.349545e+00 7.018556e-04 1.461953e-02 -0.000000e+00 18 1.000000e+00 2.000000e+00 -3.389955e+00 -4.603408e+00 -3.349545e+00 -7.020572e-04 1.461938e-02 0.000000e+00 19 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.943235e-03 -1.044093e-02 -0.000000e+00 20 1.000000e+00 4.000000e+00 -2.140754e+00 -3.720059e+00 -3.349545e+00 -6.943930e-03 -1.044135e-02 -0.000000e+00 21 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.056085e-03 6.521890e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 -8.914787e-01 -3.720059e+00 -3.349545e+00 -5.055285e-03 6.522269e-03 -0.000000e+00 #Order 3 0 0.000000e+00 0.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.000000e-10 1.145389e-03 2.435186e-04 1 0.000000e+00 1.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 6.000000e-10 1.145389e-03 -2.435186e-04 2 0.000000e+00 2.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 6.680910e-05 -1.181916e-03 2.106024e-04 3 0.000000e+00 3.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 6.680910e-05 -1.181916e-03 -2.106024e-04 4 0.000000e+00 4.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -6.680740e-05 -1.181922e-03 -2.105936e-04 5 0.000000e+00 5.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -6.680740e-05 -1.181922e-03 2.105936e-04 6 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.842733e-04 1.367429e-03 4.761775e-04 7 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.842733e-04 1.367429e-03 -4.761775e-04 8 0.000000e+00 8.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -5.842472e-04 1.367458e-03 -4.762059e-04 9 0.000000e+00 9.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -5.842472e-04 1.367458e-03 4.762059e-04 10 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.703762e-04 -3.429760e-05 0.000000e+00 11 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.646320e-04 -2.130186e-04 2.745967e-04 12 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.646320e-04 -2.130186e-04 -2.745967e-04 13 0.000000e+00 1.300000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -3.704125e-04 -3.426200e-05 0.000000e+00 14 0.000000e+00 1.400000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -6.646582e-04 -2.130459e-04 -2.745778e-04 15 0.000000e+00 1.500000e+01 -2.140755e+00 -3.720059e+00 -3.349545e+00 -6.646582e-04 -2.130459e-04 2.745778e-04 16 1.000000e+00 0.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 -1.760000e-08 1.457182e-03 0.000000e+00 17 1.000000e+00 1.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 7.010730e-04 -1.649702e-03 -0.000000e+00 18 1.000000e+00 2.000000e+00 -4.639179e+00 -3.720059e+00 -3.349545e+00 -7.010761e-04 -1.649696e-03 0.000000e+00 19 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 4.300149e-03 -4.161395e-04 -0.000000e+00 20 1.000000e+00 4.000000e+00 -3.389954e+00 -3.720059e+00 -3.349545e+00 -4.300860e-03 -4.165905e-04 -0.000000e+00 21 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 2.417008e-03 2.806368e-04 0.000000e+00 22 1.000000e+00 6.000000e+00 -2.140755e+00 -3.720059e+00 -3.349545e+00 -2.416271e-03 2.810609e-04 -0.000000e+00 #Order 4 0 0.000000e+00 0.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.355253e-20 1.345696e-03 3.008870e-05 1 0.000000e+00 1.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 -1.355253e-20 1.345696e-03 -3.008870e-05 2 0.000000e+00 2.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -5.149350e-05 -1.304947e-03 3.468200e-05 3 0.000000e+00 3.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -5.149350e-05 -1.304947e-03 -3.468200e-05 4 0.000000e+00 4.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 5.149620e-05 -1.304952e-03 -3.467390e-05 5 0.000000e+00 5.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 5.149620e-05 -1.304952e-03 3.467390e-05 6 0.000000e+00 6.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.923212e-04 1.467560e-03 5.828761e-04 7 0.000000e+00 7.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 3.923212e-04 1.467560e-03 -5.828761e-04 8 0.000000e+00 8.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -3.922963e-04 1.467587e-03 -5.829038e-04 9 0.000000e+00 9.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -3.922963e-04 1.467587e-03 5.829038e-04 10 0.000000e+00 1.000000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.488309e-04 9.583940e-05 0.000000e+00 11 0.000000e+00 1.100000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.464320e-04 -2.902302e-04 2.371185e-04 12 0.000000e+00 1.200000e+01 -7.137701e+00 -3.720059e+00 -3.349545e+00 5.464320e-04 -2.902302e-04 -2.371185e-04 13 0.000000e+00 1.300000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -1.488676e-04 9.587540e-05 0.000000e+00 14 0.000000e+00 1.400000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -5.464594e-04 -2.902570e-04 -2.370998e-04 15 0.000000e+00 1.500000e+01 -3.389955e+00 -3.720059e+00 -3.349545e+00 -5.464594e-04 -2.902570e-04 2.370998e-04 16 1.000000e+00 0.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 6.800000e-09 3.018230e-03 0.000000e+00 17 1.000000e+00 1.000000e+00 -7.137700e+00 -3.720059e+00 -3.349545e+00 -4.740502e-04 -2.732601e-03 -0.000000e+00 18 1.000000e+00 2.000000e+00 -5.888455e+00 -3.720059e+00 -3.349545e+00 4.740501e-04 -2.732591e-03 0.000000e+00 19 1.000000e+00 3.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 2.464743e-03 3.643309e-04 -0.000000e+00 20 1.000000e+00 4.000000e+00 -4.639178e+00 -3.720059e+00 -3.349545e+00 -2.465458e-03 3.638725e-04 -0.000000e+00 21 1.000000e+00 5.000000e+00 -7.137701e+00 -3.720059e+00 -3.349545e+00 1.241421e-03 -1.968708e-04 0.000000e+00 22 1.000000e+00 6.000000e+00 -3.389955e+00 -3.720059e+00 -3.349545e+00 -1.240687e-03 -1.964495e-04 -0.000000e+00