# Plot of approximated 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 -3.747747e+00 -1.220059e+00 9.304545e-01 -1.355253e-20 -1.597576e-03 4.195983e-03 1 0.000000e+00 1.000000e+00 -3.747747e+00 -1.220059e+00 -8.495455e-01 -1.355253e-20 -1.597576e-03 -4.195983e-03 2 0.000000e+00 2.000000e+00 -3.747723e+00 3.859171e-02 9.304545e-01 -5.271190e-05 1.637430e-03 4.200688e-03 3 0.000000e+00 3.000000e+00 -3.747723e+00 3.859171e-02 -8.495455e-01 -5.271190e-05 1.637430e-03 -4.200688e-03 4 0.000000e+00 4.000000e+00 -2.498501e+00 3.859171e-02 -8.495455e-01 5.271460e-05 1.637425e-03 -4.200680e-03 5 0.000000e+00 5.000000e+00 -2.498501e+00 3.859171e-02 9.304545e-01 5.271460e-05 1.637425e-03 4.200680e-03 6 0.000000e+00 6.000000e+00 -3.747747e+00 -1.220059e+00 -8.495455e-01 3.935396e-04 -1.474817e-03 -3.583130e-03 7 0.000000e+00 7.000000e+00 -3.747747e+00 -1.220059e+00 9.304545e-01 3.935396e-04 -1.474817e-03 3.583130e-03 8 0.000000e+00 8.000000e+00 -1.249201e+00 -1.220059e+00 9.304545e-01 -3.934660e-04 -1.474754e-03 3.583107e-03 9 0.000000e+00 9.000000e+00 -1.249201e+00 -1.220059e+00 -8.495455e-01 -3.934660e-04 -1.474754e-03 -3.583107e-03 10 0.000000e+00 1.000000e+01 -4.637701e+00 -1.220059e+00 4.045454e-02 -4.040375e-03 -2.877973e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -3.747701e+00 3.864091e-02 9.304545e-01 5.480140e-04 2.654149e-03 4.402945e-03 12 0.000000e+00 1.200000e+01 -3.747701e+00 3.864091e-02 -8.495455e-01 5.480140e-04 2.654149e-03 -4.402945e-03 13 0.000000e+00 1.300000e+01 8.900003e-01 -1.220059e+00 4.045454e-02 4.040432e-03 -2.877861e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 2.730000e-07 3.864091e-02 -8.495455e-01 -5.480901e-04 2.654086e-03 -4.402932e-03 15 0.000000e+00 1.500000e+01 2.730000e-07 3.864091e-02 9.304545e-01 -5.480901e-04 2.654086e-03 4.402932e-03 16 1.000000e+00 0.000000e+00 -3.747747e+00 -5.907591e-01 4.045454e-02 6.400000e-09 3.011769e-03 0.000000e+00 17 1.000000e+00 1.000000e+00 -3.747723e+00 -5.907083e-01 4.045454e-02 -4.713839e-04 -2.729909e-03 0.000000e+00 18 1.000000e+00 2.000000e+00 -2.498501e+00 -5.907083e-01 4.045454e-02 4.713838e-04 -2.729900e-03 0.000000e+00 19 1.000000e+00 3.000000e+00 -3.747747e+00 -5.907591e-01 4.045454e-02 2.462077e-03 3.616390e-04 0.000000e+00 20 1.000000e+00 4.000000e+00 -1.249201e+00 -5.907591e-01 4.045454e-02 -2.462899e-03 3.613313e-04 0.000000e+00 21 1.000000e+00 5.000000e+00 -3.747701e+00 -5.906591e-01 4.045454e-02 1.273953e-03 -1.655630e-04 0.000000e+00 22 1.000000e+00 6.000000e+00 2.730000e-07 -5.906591e-01 4.045454e-02 -1.273112e-03 -1.652925e-04 0.000000e+00 #Order 2 0 0.000000e+00 0.000000e+00 -2.498523e+00 -1.220059e+00 9.304545e-01 0.000000e+00 2.811776e-03 5.966652e-03 1 0.000000e+00 1.000000e+00 -2.498523e+00 -1.220059e+00 -8.495455e-01 0.000000e+00 2.811776e-03 -5.966652e-03 2 0.000000e+00 2.000000e+00 -2.498447e+00 1.805290e+00 9.304545e-01 -5.055390e-05 -2.770022e-03 5.971222e-03 3 0.000000e+00 3.000000e+00 -2.498447e+00 1.805290e+00 -8.495455e-01 -5.055390e-05 -2.770022e-03 -5.971222e-03 4 0.000000e+00 4.000000e+00 -1.249301e+00 1.805290e+00 -8.495455e-01 5.056060e-05 -2.770030e-03 -5.971215e-03 5 0.000000e+00 5.000000e+00 -1.249301e+00 1.805290e+00 9.304545e-01 5.056060e-05 -2.770030e-03 5.971215e-03 6 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 3.913686e-04 2.932540e-03 -5.353752e-03 7 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 3.913686e-04 2.932540e-03 5.353752e-03 8 0.000000e+00 8.000000e+00 7.527300e-05 -1.220059e+00 9.304545e-01 -3.913820e-04 2.932534e-03 5.353726e-03 9 0.000000e+00 9.000000e+00 7.527300e-05 -1.220059e+00 -8.495455e-01 -3.913820e-04 2.932534e-03 -5.353726e-03 10 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 -9.205051e-04 -6.336778e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 4.550737e-03 4.494848e-04 5.288314e-03 12 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 4.550737e-03 4.494848e-04 -5.288314e-03 13 0.000000e+00 1.300000e+01 2.139227e+00 -3.367591e-01 4.045454e-02 9.207044e-04 -6.336537e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 1.249227e+00 9.219409e-01 -8.495455e-01 -4.550728e-03 4.494900e-04 -5.288297e-03 15 0.000000e+00 1.500000e+01 1.249227e+00 9.219409e-01 9.304545e-01 -4.550728e-03 4.494900e-04 5.288297e-03 16 1.000000e+00 0.000000e+00 -2.498523e+00 -5.907591e-01 4.045454e-02 7.400000e-09 7.513693e-03 0.000000e+00 17 1.000000e+00 1.000000e+00 -2.498447e+00 1.175990e+00 4.045454e-02 -4.380659e-04 -7.211133e-03 0.000000e+00 18 1.000000e+00 2.000000e+00 -1.249301e+00 1.175990e+00 4.045454e-02 4.379508e-04 -7.211194e-03 0.000000e+00 19 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 2.429108e-03 4.843194e-03 0.000000e+00 20 1.000000e+00 4.000000e+00 7.527300e-05 -5.907591e-01 4.045454e-02 -2.431262e-03 4.842200e-03 0.000000e+00 21 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 4.468630e-03 -2.416315e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 1.249227e+00 2.926409e-01 4.045454e-02 -4.466439e-03 -2.415348e-03 0.000000e+00 #Order 3 0 0.000000e+00 0.000000e+00 -1.249247e+00 -1.220059e+00 9.304545e-01 7.000000e-10 1.761463e-03 4.283417e-03 1 0.000000e+00 1.000000e+00 -1.249247e+00 -1.220059e+00 -8.495455e-01 7.000000e-10 1.761463e-03 -4.283417e-03 2 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 -5.049990e-05 -1.719831e-03 4.287809e-03 3 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 -5.049990e-05 -1.719831e-03 -4.287809e-03 4 0.000000e+00 4.000000e+00 -7.672700e-05 9.219409e-01 -8.495455e-01 5.051440e-05 -1.719843e-03 -4.287806e-03 5 0.000000e+00 5.000000e+00 -7.672700e-05 9.219409e-01 9.304545e-01 5.051440e-05 -1.719843e-03 4.287806e-03 6 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -4.688188e-04 2.031828e-03 -4.232148e-03 7 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -4.688188e-04 2.031828e-03 4.232148e-03 8 0.000000e+00 8.000000e+00 1.249275e+00 -1.220059e+00 9.304545e-01 4.688045e-04 2.031828e-03 4.232126e-03 9 0.000000e+00 9.000000e+00 1.249275e+00 -1.220059e+00 -8.495455e-01 4.688045e-04 2.031828e-03 -4.232126e-03 10 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 2.392929e-04 -6.778308e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.690811e-03 5.988382e-04 4.726565e-03 12 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.690811e-03 5.988382e-04 -4.726565e-03 13 0.000000e+00 1.300000e+01 3.388503e+00 -3.367591e-01 4.045454e-02 -2.390916e-04 -6.778075e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 2.498503e+00 9.219409e-01 -8.495455e-01 -3.690799e-03 5.988363e-04 -4.726544e-03 15 0.000000e+00 1.500000e+01 2.498503e+00 9.219409e-01 9.304545e-01 -3.690799e-03 5.988363e-04 4.726544e-03 16 1.000000e+00 0.000000e+00 -1.249247e+00 -5.907591e-01 4.045454e-02 -1.200000e-08 -8.750867e-03 0.000000e+00 17 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045454e-02 -4.372833e-04 9.058095e-03 0.000000e+00 18 1.000000e+00 2.000000e+00 -7.672700e-05 2.926409e-01 4.045454e-02 4.369697e-04 9.057885e-03 0.000000e+00 19 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 5.072194e-03 -5.181600e-03 0.000000e+00 20 1.000000e+00 4.000000e+00 1.249275e+00 -5.907591e-01 4.045454e-02 -5.074332e-03 -5.182556e-03 0.000000e+00 21 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 7.107707e-03 3.824938e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 2.498503e+00 2.926409e-01 4.045454e-02 -7.105453e-03 3.825860e-03 0.000000e+00 #Order 4 0 0.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03 1 0.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03 2 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03 3 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03 4 0.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03 5 0.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03 6 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03 7 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03 8 0.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03 9 0.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03 10 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045454e-02 4.608382e-04 -6.908445e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03 12 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03 13 0.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045454e-02 -4.606365e-04 -6.908212e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03 15 0.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03 16 1.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045454e-02 -3.640000e-08 -1.031192e-02 0.000000e+00 17 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045454e-02 7.378399e-04 1.014099e-02 0.000000e+00 18 1.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045454e-02 -7.381565e-04 1.014078e-02 0.000000e+00 19 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045454e-02 6.907600e-03 -5.962070e-03 0.000000e+00 20 1.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045454e-02 -6.909734e-03 -5.963019e-03 0.000000e+00 21 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045454e-02 8.283294e-03 4.302446e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045454e-02 -8.281037e-03 4.303371e-03 0.000000e+00 # Full 0 0.000000e+00 0.000000e+00 -7.270000e-07 -1.220059e+00 9.304545e-01 1.300000e-09 1.561156e-03 4.496847e-03 1 0.000000e+00 1.000000e+00 -7.270000e-07 -1.220059e+00 -8.495455e-01 1.300000e-09 1.561156e-03 -4.496847e-03 2 0.000000e+00 2.000000e+00 -1.249201e+00 9.219409e-01 9.304545e-01 6.780270e-05 -1.596800e-03 4.463730e-03 3 0.000000e+00 3.000000e+00 -1.249201e+00 9.219409e-01 -8.495455e-01 6.780270e-05 -1.596800e-03 -4.463730e-03 4 0.000000e+00 4.000000e+00 1.249199e+00 9.219409e-01 -8.495455e-01 -6.778920e-05 -1.596813e-03 -4.463725e-03 5 0.000000e+00 5.000000e+00 1.249199e+00 9.219409e-01 9.304545e-01 -6.778920e-05 -1.596813e-03 4.463725e-03 6 0.000000e+00 6.000000e+00 -2.498501e+00 -1.220059e+00 -8.495455e-01 -2.768667e-04 1.931697e-03 -4.338847e-03 7 0.000000e+00 7.000000e+00 -2.498501e+00 -1.220059e+00 9.304545e-01 -2.768667e-04 1.931697e-03 4.338847e-03 8 0.000000e+00 8.000000e+00 2.498499e+00 -1.220059e+00 9.304545e-01 2.768536e-04 1.931698e-03 4.338824e-03 9 0.000000e+00 9.000000e+00 2.498499e+00 -1.220059e+00 -8.495455e-01 2.768536e-04 1.931698e-03 -4.338824e-03 10 0.000000e+00 1.000000e+01 -4.637701e+00 -3.367591e-01 4.045455e-02 4.608382e-04 -6.908445e-03 0.000000e+00 11 0.000000e+00 1.100000e+01 -3.747701e+00 9.219409e-01 9.304545e-01 3.809011e-03 6.760498e-04 4.764044e-03 12 0.000000e+00 1.200000e+01 -3.747701e+00 9.219409e-01 -8.495455e-01 3.809011e-03 6.760498e-04 -4.764044e-03 13 0.000000e+00 1.300000e+01 4.637703e+00 -3.367591e-01 4.045455e-02 -4.606365e-04 -6.908212e-03 0.000000e+00 14 0.000000e+00 1.400000e+01 3.747703e+00 9.219409e-01 -8.495455e-01 -3.808998e-03 6.760474e-04 -4.764022e-03 15 0.000000e+00 1.500000e+01 3.747703e+00 9.219409e-01 9.304545e-01 -3.808998e-03 6.760474e-04 4.764022e-03 16 1.000000e+00 0.000000e+00 -7.270000e-07 -5.907591e-01 4.045455e-02 -3.640000e-08 -1.031192e-02 0.000000e+00 17 1.000000e+00 1.000000e+00 -1.249201e+00 2.926409e-01 4.045455e-02 7.378399e-04 1.014099e-02 -0.000000e+00 18 1.000000e+00 2.000000e+00 1.249199e+00 2.926409e-01 4.045455e-02 -7.381565e-04 1.014078e-02 0.000000e+00 19 1.000000e+00 3.000000e+00 -2.498501e+00 -5.907591e-01 4.045455e-02 6.907600e-03 -5.962070e-03 -0.000000e+00 20 1.000000e+00 4.000000e+00 2.498499e+00 -5.907591e-01 4.045455e-02 -6.909734e-03 -5.963019e-03 -0.000000e+00 21 1.000000e+00 5.000000e+00 -3.747701e+00 2.926409e-01 4.045455e-02 8.283294e-03 4.302446e-03 0.000000e+00 22 1.000000e+00 6.000000e+00 3.747703e+00 2.926409e-01 4.045455e-02 -8.281037e-03 4.303371e-03 -0.000000e+00