=> Geometry <= 1 N 0.911 1.044 4.032 2 H 1.432 1.123 3.151 3 H 1.351 0.343 4.658 4 H 0.958 1.954 4.489 5 O -2.038 0.573 5.727 6 O 1.214 0.979 -2.294 7 O -0.194 -0.654 5.893 8 O -1.058 1.933 -1.296 9 C 0.869 0.556 -1.034 10 C -0.939 0.125 5.288 11 C -0.815 0.717 0.711 12 C -0.090 -0.163 1.519 13 C -0.589 -0.553 2.891 14 C -0.339 1.086 -0.541 15 C -0.500 0.580 3.890 16 C 1.592 -0.310 -0.237 17 C 1.110 -0.661 1.024 18 H 2.026 0.569 -2.643 19 H -0.694 1.958 -2.199 20 H -1.764 1.125 1.052 21 H -1.091 1.437 3.569 22 H 2.520 -0.745 -0.605 23 H 1.682 -1.355 1.636 24 H -0.038 -1.422 3.266 25 H -1.645 -0.846 2.858 26 O 2.320 3.633 -3.452 27 O 2.454 2.883 2.658 28 N 3.817 3.363 0.840 29 N 3.693 3.570 -1.581 30 O 4.667 0.365 2.740 31 N 4.928 1.489 -1.511 32 N 1.778 4.259 0.926 33 N 2.733 -4.487 -1.552 34 O 2.902 -3.156 -3.442 35 O 3.847 0.313 -3.170 36 N 2.844 -4.476 0.885 37 N 5.381 1.516 0.887 38 C 2.421 4.943 -0.189 39 N -0.573 5.195 -1.457 40 N 4.424 -2.922 0.804 41 C 2.665 3.446 1.581 42 C 4.625 -3.672 -0.421 43 C 0.734 5.542 -1.967 44 N 5.247 -0.711 -1.630 45 C 2.568 3.931 -2.278 46 C 1.734 -5.405 -2.070 47 O 3.228 -3.176 2.766 48 C 3.780 4.240 -0.299 49 N -0.583 4.714 0.946 50 N 1.796 4.700 -1.468 51 N 4.319 -2.945 -1.628 52 C 5.080 0.386 1.585 53 C 5.875 1.228 -0.443 54 N 5.365 -0.711 0.797 55 C 4.774 2.799 -2.144 56 C 5.996 -0.317 -0.446 57 C 3.509 -4.759 -0.363 58 C -1.052 5.563 -0.143 59 C 4.606 0.358 -2.195 60 C 5.055 2.849 1.358 61 C 3.271 -3.489 -2.316 62 C 1.838 -5.333 1.496 63 C 3.474 -3.494 1.602 64 C 5.446 -2.041 1.341 65 C 5.263 -2.018 -2.225 66 H 2.486 6.023 0.012 67 H 5.647 -4.081 -0.460 68 H 4.644 4.924 -0.278 69 H 0.699 5.416 -3.053 70 H 0.953 6.590 -1.709 71 H 1.646 -5.222 -3.146 72 H 6.822 1.754 -0.630 73 H 2.071 -6.436 -1.883 74 H 7.029 -0.691 -0.502 75 H 3.886 -5.794 -0.378 76 H 0.595 4.458 2.607 77 H 0.891 5.983 1.701 78 H 5.723 3.346 -2.040 79 H 4.534 2.644 -3.200 80 H -0.827 6.620 0.070 81 H 4.975 2.780 2.446 82 H 5.868 3.532 1.081 83 H 2.140 -6.384 1.379 84 H 1.796 -5.061 2.554 85 H 5.279 -1.968 2.420 86 H 6.441 -2.466 1.135 87 H 6.280 -2.428 -2.144 88 H 4.979 -1.914 -3.277 89 O -3.489 -2.289 -3.318 90 O -4.280 1.461 2.777 91 O -1.543 3.402 2.604 92 O -3.732 -2.021 2.781 93 O -0.361 -3.888 2.672 94 O -3.859 1.530 -3.323 95 N -4.635 2.822 0.930 96 C -3.957 -2.498 -2.211 97 O -1.426 4.279 -3.405 98 N -5.344 0.729 0.871 99 N -2.787 4.384 0.919 100 N -5.064 -1.664 0.925 101 N -4.782 -1.662 -1.502 102 N -5.140 0.740 -1.573 103 N -2.704 4.582 -1.509 104 O -0.628 -4.490 -3.423 105 N -3.781 -3.645 -1.474 106 N 0.513 -5.164 0.944 107 N -4.400 2.834 -1.492 108 C -5.807 -0.526 1.402 109 N -1.773 -5.011 -1.484 110 C -4.700 1.655 1.634 111 C -5.348 -2.320 -0.335 112 C -0.486 -4.509 1.622 113 N -3.724 -3.427 0.946 114 C 0.049 -5.831 -0.236 115 C -1.493 -5.599 -0.191 116 C -5.457 -0.547 -2.146 117 C -1.631 4.090 1.594 118 C -3.956 4.095 -2.052 119 N -1.661 -4.714 0.934 120 C -4.128 -2.331 1.664 121 C -1.554 4.631 -2.225 122 C 0.677 4.904 1.613 123 C -5.798 1.279 -0.402 124 C -4.530 -3.630 -0.241 125 C -4.393 1.680 -2.242 126 C -4.090 4.067 1.442 127 N 0.428 -5.207 -1.492 128 C -0.654 -4.851 -2.248 129 C -5.281 2.749 -0.355 130 C -3.106 -4.815 -1.993 131 C -2.956 -4.491 1.552 132 C -2.572 5.241 -0.216 133 H -6.432 -2.468 -0.460 134 H 0.347 -6.891 -0.230 135 H -5.679 -0.483 2.488 136 H -6.869 -0.661 1.147 137 H -2.083 -6.519 -0.054 138 H -5.128 -0.529 -3.190 139 H -6.546 -0.706 -2.093 140 H -3.791 3.946 -3.123 141 H -4.738 4.852 -1.888 142 H -6.891 1.184 -0.492 143 H -5.143 -4.541 -0.148 144 H -6.080 3.505 -0.430 145 H -4.777 4.888 1.199 146 H -4.006 3.948 2.527 147 H -3.225 6.126 -0.164 148 H -3.715 -5.701 -1.762 149 H -3.018 -4.689 -3.077 150 H -3.532 -5.430 1.509 151 H -2.779 -4.203 2.593 => Fragments <= NH: 1 2 3 4 HY: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 => Links <= Link-1: 1 15 => Orbitals <= NH: 5 22 34 41 HY: 1 2 3 4 6 7 8 9 10 11 12 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 42 43 44 45 46 47 48 49 50 51 52 Link-1: 15 => Nuclear Weights <= NH: 1 ( 6.000) 2 ( 1.000) 3 ( 1.000) 4 ( 1.000) HY: 5 ( 8.000) 6 ( 8.000) 7 ( 8.000) 8 ( 8.000) 9 ( 6.000) 10 ( 6.000) 11 ( 6.000) 12 ( 6.000) 13 ( 6.000) 14 ( 6.000) 15 ( 5.000) 16 ( 6.000) 17 ( 6.000) 18 ( 1.000) 19 ( 1.000) 20 ( 1.000) 21 ( 1.000) 22 ( 1.000) 23 ( 1.000) 24 ( 1.000) 25 ( 1.000) Link-1: 1 ( 1.000) 15 ( 1.000) => Charges <= NH: Z = 9.000, Y = 8.000, Q = 1.000 HY: Z = 93.000, Y = 94.000, Q = -1.000 Link-1: Z = 2.000, Y = 2.000, Q = 0.000 => Orbital Check (Loss in Docc) <= Fragment: NH: 5: 0.001 22: 0.003 34: 0.003 41: 0.004 Fragment: HY: 1: 0.000 2: 0.000 3: 0.000 4: 0.000 6: 0.000 7: 0.000 8: 0.000 9: 0.001 10: 0.000 11: 0.000 12: 0.000 13: 0.000 14: 0.000 16: 0.000 17: 0.000 18: 0.000 19: 0.000 20: 0.000 21: 0.004 23: 0.002 24: 0.000 25: 0.000 26: 0.000 27: 0.001 28: 0.004 29: 0.000 30: 0.001 31: 0.000 32: 0.000 33: 0.003 35: 0.000 36: 0.000 37: 0.002 38: 0.001 39: 0.000 40: 0.000 42: 0.003 43: 0.002 44: 0.001 45: 0.001 46: 0.003 47: 0.001 48: 0.001 49: 0.006 50: 0.011 51: 0.001 52: 0.002 Fragment: Link-1: 15: 0.006