Previous Next

E2

Author: Dennis Svatunek
Date:
03.03.2024
Version:
1.0
License:
CC BY-NC
Description:
E2
View Code 
<script src="https://code.jquery.com/jquery-3.6.0.min.js"></script>

<script src="https://3Dmol.org/build/3Dmol-min.js"></script>

<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>

<div style="text-align: center;">
<div id="content-container" style="display: flex; flex-direction: column; align-items: center; gap: 0px; margin-bottom: 20px; background-color: #f9f9f9; border-radius: 15px; overflow:hidden;">
    <div style="display: flex; justify-content: center; align-items: center; width: 100%;">
        <div id="D0417" style="flex: 1; height: 600px; width: 800px;"></div>
    </div>
</div>
    <input type="range" min="0" max="100" value="0" class="slider" id="D0417_slider" style="width: 80%; display: block; margin: auto; background-color: black; margin-bottom: 20px;" />
</div>

<script>
(function() {




var viewer; 
var plot;
	function step_frame(slider, viewerID) {
		let frameNum = parseInt(slider.value);
		viewer.setFrame(frameNum);
		viewer.render();		
	}

  $(document).ready(function() {
    viewer = $3Dmol.createViewer("D0417", {defaultcolors: $3Dmol.elementColors.Jmol});
    var xyz = `19\nStep 4: E=-2846.96378142\nC -0.667 0.034 -0.017\nH 0.353 -0.547 -0.019\nC -1.660 -1.087 0.016\nH -1.608 -1.698 0.936\nH -1.622 -1.739 -0.877\nC -0.728 0.856 -1.311\nH -1.700 1.392 -1.413\nH 0.080 1.617 -1.337\nH -0.605 0.210 -2.207\nC -0.714 0.915 1.239\nH -0.579 0.311 2.163\nH 0.092 1.679 1.221\nH -1.686 1.451 1.327\nBr -3.664 -0.505 0.017\nO 1.830 -1.391 -0.086\nC 2.907 -0.602 0.048\nH 3.677 -0.630 -0.813\nH 2.712 0.529 0.144\nH 3.581 -0.797 0.966\n19\nStep 3: E=-2846.96377022\nC -0.664 0.030 -0.020\nH 0.358 -0.553 -0.019\nC -1.657 -1.089 0.019\nH -1.609 -1.693 0.944\nH -1.622 -1.746 -0.870\nC -0.724 0.844 -1.319\nH -1.694 1.381 -1.425\nH 0.086 1.604 -1.350\nH -0.602 0.192 -2.211\nC -0.708 0.918 1.230\nH -0.575 0.320 2.158\nH 0.098 1.681 1.207\nH -1.679 1.457 1.316\nBr -3.666 -0.505 0.016\nO 1.824 -1.386 -0.078\nC 2.898 -0.592 0.061\nH 3.665 -0.608 -0.802\nH 2.697 0.537 0.168\nH 3.575 -0.793 0.975\n19\nStep 2: E=-2846.96375783\nC -0.661 0.026 -0.023\nH 0.365 -0.559 -0.019\nC -1.652 -1.091 0.021\nH -1.608 -1.690 0.950\nH -1.621 -1.752 -0.865\nC -0.718 0.834 -1.326\nH -1.688 1.371 -1.436\nH 0.093 1.592 -1.361\nH -0.595 0.177 -2.214\nC -0.703 0.920 1.223\nH -0.571 0.326 2.154\nH 0.105 1.681 1.197\nH -1.674 1.462 1.306\nBr -3.670 -0.506 0.015\nO 1.814 -1.378 -0.072\nC 2.887 -0.581 0.072\nH 3.653 -0.591 -0.792\nH 2.681 0.545 0.185\nH 3.563 -0.787 0.984\n19\nStep 1: E=-2846.96375058\nC -0.657 0.023 -0.024\nH 0.376 -0.566 -0.018\nC -1.644 -1.092 0.022\nH -1.607 -1.688 0.952\nH -1.619 -1.753 -0.864\nC -0.710 0.828 -1.329\nH -1.680 1.364 -1.443\nH 0.100 1.587 -1.364\nH -0.585 0.168 -2.215\nC -0.698 0.920 1.221\nH -0.568 0.327 2.152\nH 0.111 1.679 1.194\nH -1.668 1.462 1.302\nBr -3.676 -0.505 0.014\nO 1.799 -1.368 -0.070\nC 2.875 -0.572 0.076\nH 3.638 -0.582 -0.787\nH 2.667 0.552 0.193\nH 3.547 -0.783 0.988\n19\nStep 1: E=-2846.96375058\nC -0.653 0.021 -0.023\nH 0.389 -0.574 -0.019\nC -1.634 -1.092 0.022\nH -1.605 -1.688 0.953\nH -1.617 -1.752 -0.865\nC -0.705 0.826 -1.328\nH -1.674 1.363 -1.440\nH 0.106 1.584 -1.363\nH -0.581 0.167 -2.215\nC -0.691 0.916 1.222\nH -0.561 0.323 2.153\nH 0.119 1.675 1.195\nH -1.660 1.460 1.305\nBr -3.684 -0.503 0.015\nO 1.780 -1.359 -0.068\nC 2.862 -0.565 0.074\nH 3.616 -0.575 -0.795\nH 2.656 0.556 0.197\nH 3.537 -0.784 0.980\n19\nStep 2: E=-2846.96376295\nC -0.649 0.019 -0.022\nH 0.404 -0.582 -0.020\nC -1.623 -1.092 0.023\nH -1.603 -1.687 0.955\nH -1.615 -1.750 -0.866\nC -0.700 0.826 -1.326\nH -1.670 1.364 -1.435\nH 0.111 1.583 -1.362\nH -0.580 0.168 -2.214\nC -0.684 0.913 1.224\nH -0.553 0.319 2.154\nH 0.126 1.672 1.198\nH -1.653 1.457 1.308\nBr -3.692 -0.501 0.016\nO 1.762 -1.350 -0.067\nC 2.850 -0.560 0.070\nH 3.595 -0.572 -0.804\nH 2.647 0.559 0.199\nH 3.527 -0.788 0.970\n19\nStep 3: E=-2846.96381337\nC -0.644 0.018 -0.022\nH 0.427 -0.592 -0.021\nC -1.610 -1.093 0.023\nH -1.599 -1.686 0.956\nH -1.612 -1.748 -0.868\nC -0.696 0.825 -1.324\nH -1.666 1.363 -1.432\nH 0.115 1.583 -1.362\nH -0.578 0.168 -2.214\nC -0.679 0.911 1.224\nH -0.550 0.317 2.155\nH 0.130 1.671 1.200\nH -1.649 1.454 1.308\nBr -3.701 -0.499 0.017\nO 1.743 -1.341 -0.065\nC 2.839 -0.554 0.069\nH 3.577 -0.571 -0.808\nH 2.638 0.563 0.200\nH 3.515 -0.789 0.965\n19\nStep 4: E=-2846.96394233\nC -0.641 0.017 -0.022\nH 0.459 -0.606 -0.022\nC -1.594 -1.094 0.023\nH -1.595 -1.684 0.957\nH -1.609 -1.746 -0.869\nC -0.693 0.824 -1.324\nH -1.665 1.361 -1.429\nH 0.116 1.584 -1.363\nH -0.577 0.169 -2.214\nC -0.676 0.910 1.224\nH -0.549 0.316 2.156\nH 0.132 1.671 1.202\nH -1.648 1.451 1.306\nBr -3.709 -0.496 0.017\nO 1.726 -1.331 -0.064\nC 2.831 -0.548 0.069\nH 3.561 -0.572 -0.810\nH 2.631 0.566 0.200\nH 3.501 -0.792 0.962\n19\nStep 5: E=-2846.96422883\nC -0.640 0.017 -0.021\nH 0.514 -0.633 -0.024\nC -1.579 -1.094 0.023\nH -1.594 -1.681 0.959\nH -1.607 -1.743 -0.871\nC -0.693 0.824 -1.323\nH -1.666 1.361 -1.425\nH 0.116 1.586 -1.364\nH -0.579 0.170 -2.214\nC -0.676 0.909 1.224\nH -0.550 0.317 2.157\nH 0.131 1.673 1.204\nH -1.649 1.450 1.303\nBr -3.717 -0.493 0.017\nO 1.709 -1.322 -0.064\nC 2.824 -0.541 0.069\nH 3.546 -0.575 -0.812\nH 2.624 0.568 0.201\nH 3.486 -0.795 0.961\n19\nStep 6: E=-2846.9649245\nC -0.643 0.018 -0.021\nH 0.590 -0.672 -0.026\nC -1.567 -1.092 0.023\nH -1.595 -1.676 0.960\nH -1.608 -1.738 -0.872\nC -0.694 0.825 -1.322\nH -1.668 1.362 -1.423\nH 0.113 1.588 -1.366\nH -0.583 0.173 -2.215\nC -0.677 0.910 1.224\nH -0.553 0.320 2.158\nH 0.128 1.676 1.206\nH -1.652 1.451 1.302\nBr -3.724 -0.490 0.018\nO 1.694 -1.316 -0.063\nC 2.819 -0.535 0.070\nH 3.531 -0.578 -0.813\nH 2.616 0.569 0.201\nH 3.472 -0.798 0.959\n19\nStep 7: E=-2846.96686009\nC -0.651 0.021 -0.021\nH 0.683 -0.720 -0.028\nC -1.560 -1.089 0.023\nH -1.599 -1.672 0.961\nH -1.612 -1.734 -0.873\nC -0.697 0.827 -1.321\nH -1.672 1.366 -1.423\nH 0.109 1.592 -1.366\nH -0.588 0.176 -2.216\nC -0.680 0.912 1.223\nH -0.558 0.323 2.159\nH 0.125 1.680 1.207\nH -1.656 1.454 1.303\nBr -3.730 -0.486 0.018\nO 1.682 -1.311 -0.063\nC 2.816 -0.529 0.070\nH 3.519 -0.580 -0.813\nH 2.608 0.569 0.201\nH 3.460 -0.800 0.958\n19\nStep 8: E=-2846.97083544\nC -0.663 0.026 -0.021\nH 0.764 -0.757 -0.028\nC -1.547 -1.087 0.023\nH -1.602 -1.666 0.962\nH -1.615 -1.728 -0.874\nC -0.699 0.828 -1.320\nH -1.675 1.368 -1.423\nH 0.107 1.594 -1.367\nH -0.592 0.178 -2.216\nC -0.682 0.913 1.223\nH -0.562 0.325 2.159\nH 0.122 1.682 1.208\nH -1.658 1.457 1.304\nBr -3.736 -0.484 0.018\nO 1.675 -1.310 -0.063\nC 2.813 -0.522 0.071\nH 3.505 -0.584 -0.814\nH 2.598 0.570 0.200\nH 3.447 -0.804 0.957\n19\nStep 9: E=-2846.974822\nC -0.678 0.033 -0.020\nH 0.797 -0.770 -0.026\nC -1.525 -1.090 0.023\nH -1.599 -1.661 0.964\nH -1.612 -1.723 -0.876\nC -0.699 0.828 -1.319\nH -1.674 1.370 -1.425\nH 0.106 1.593 -1.367\nH -0.595 0.178 -2.215\nC -0.683 0.913 1.222\nH -0.565 0.324 2.159\nH 0.121 1.682 1.208\nH -1.658 1.460 1.306\nBr -3.743 -0.482 0.018\nO 1.674 -1.314 -0.064\nC 2.812 -0.517 0.072\nH 3.496 -0.586 -0.816\nH 2.587 0.571 0.200\nH 3.438 -0.808 0.957\n19\nStep 10: E=-2846.97722064\nC -0.690 0.041 -0.021\nH 0.801 -0.775 -0.025\nC -1.501 -1.096 0.023\nH -1.590 -1.659 0.967\nH -1.603 -1.722 -0.879\nC -0.701 0.828 -1.320\nH -1.674 1.372 -1.429\nH 0.107 1.591 -1.367\nH -0.597 0.174 -2.213\nC -0.684 0.913 1.223\nH -0.567 0.321 2.157\nH 0.122 1.680 1.208\nH -1.657 1.462 1.310\nBr -3.752 -0.481 0.018\nO 1.674 -1.320 -0.065\nC 2.809 -0.514 0.072\nH 3.491 -0.583 -0.817\nH 2.577 0.572 0.200\nH 3.433 -0.805 0.958\n19\nStep 11: E=-2846.9793499\nC -0.700 0.049 -0.021\nH 0.808 -0.785 -0.025\nC -1.480 -1.102 0.023\nH -1.579 -1.659 0.969\nH -1.591 -1.722 -0.881\nC -0.702 0.829 -1.321\nH -1.674 1.375 -1.434\nH 0.108 1.590 -1.368\nH -0.599 0.171 -2.211\nC -0.686 0.914 1.224\nH -0.569 0.318 2.155\nH 0.122 1.678 1.209\nH -1.657 1.465 1.315\nBr -3.763 -0.480 0.018\nO 1.675 -1.325 -0.066\nC 2.806 -0.511 0.072\nH 3.486 -0.578 -0.816\nH 2.566 0.573 0.200\nH 3.429 -0.800 0.958\n19\nStep 12: E=-2846.98130027\nC -0.709 0.056 -0.021\nH 0.812 -0.794 -0.025\nC -1.458 -1.108 0.023\nH -1.566 -1.661 0.971\nH -1.578 -1.723 -0.883\nC -0.704 0.830 -1.322\nH -1.674 1.378 -1.438\nH 0.108 1.589 -1.370\nH -0.601 0.168 -2.209\nC -0.688 0.916 1.225\nH -0.571 0.315 2.153\nH 0.122 1.678 1.211\nH -1.658 1.469 1.319\nBr -3.774 -0.478 0.018\nO 1.675 -1.331 -0.066\nC 2.802 -0.509 0.072\nH 3.482 -0.573 -0.816\nH 2.554 0.573 0.199\nH 3.425 -0.794 0.959\n19\nStep 13: E=-2846.98312342\nC -0.717 0.063 -0.021\nH 0.814 -0.804 -0.025\nC -1.437 -1.114 0.024\nH -1.552 -1.662 0.972\nH -1.565 -1.725 -0.885\nC -0.706 0.832 -1.324\nH -1.675 1.380 -1.443\nH 0.108 1.588 -1.373\nH -0.603 0.165 -2.207\nC -0.690 0.918 1.227\nH -0.573 0.313 2.152\nH 0.122 1.678 1.213\nH -1.658 1.472 1.323\nBr -3.785 -0.477 0.018\nO 1.676 -1.337 -0.067\nC 2.798 -0.506 0.072\nH 3.479 -0.567 -0.816\nH 2.542 0.573 0.199\nH 3.422 -0.788 0.960\n19\nStep 14: E=-2846.98483782\nC -0.724 0.069 -0.021\nH 0.817 -0.815 -0.025\nC -1.417 -1.120 0.024\nH -1.539 -1.664 0.974\nH -1.551 -1.727 -0.886\nC -0.708 0.833 -1.326\nH -1.675 1.383 -1.447\nH 0.108 1.588 -1.375\nH -0.605 0.163 -2.206\nC -0.692 0.920 1.229\nH -0.575 0.311 2.151\nH 0.122 1.678 1.216\nH -1.659 1.475 1.327\nBr -3.797 -0.477 0.018\nO 1.677 -1.343 -0.068\nC 2.794 -0.504 0.073\nH 3.475 -0.561 -0.815\nH 2.530 0.573 0.198\nH 3.418 -0.782 0.960\n19\nStep 15: E=-2846.98645367\nC -0.730 0.074 -0.021\nH 0.819 -0.826 -0.024\nC -1.398 -1.125 0.024\nH -1.525 -1.666 0.975\nH -1.537 -1.729 -0.887\nC -0.709 0.835 -1.328\nH -1.676 1.385 -1.451\nH 0.108 1.588 -1.378\nH -0.607 0.161 -2.205\nC -0.694 0.922 1.230\nH -0.578 0.309 2.150\nH 0.121 1.679 1.218\nH -1.660 1.478 1.330\nBr -3.809 -0.476 0.017\nO 1.679 -1.349 -0.069\nC 2.791 -0.502 0.073\nH 3.472 -0.555 -0.815\nH 2.518 0.573 0.198\nH 3.415 -0.776 0.961\n19\nStep 16: E=-2846.9879802\nC -0.736 0.079 -0.021\nH 0.821 -0.837 -0.024\nC -1.379 -1.130 0.024\nH -1.511 -1.668 0.976\nH -1.523 -1.731 -0.887\nC -0.711 0.837 -1.329\nH -1.676 1.387 -1.454\nH 0.107 1.588 -1.380\nH -0.609 0.160 -2.204\nC -0.695 0.924 1.232\nH -0.580 0.309 2.149\nH 0.120 1.679 1.220\nH -1.661 1.480 1.333\nBr -3.822 -0.476 0.017\nO 1.681 -1.355 -0.070\nC 2.787 -0.500 0.073\nH 3.469 -0.549 -0.814\nH 2.505 0.573 0.197\nH 3.412 -0.770 0.962\n19\nStep 17: E=-2846.98942477\nC -0.741 0.084 -0.021\nH 0.823 -0.849 -0.024\nC -1.361 -1.135 0.024\nH -1.498 -1.669 0.977\nH -1.509 -1.734 -0.888\nC -0.712 0.838 -1.331\nH -1.677 1.389 -1.457\nH 0.106 1.589 -1.382\nH -0.611 0.158 -2.203\nC -0.697 0.926 1.233\nH -0.582 0.308 2.148\nH 0.120 1.680 1.222\nH -1.662 1.483 1.335\nBr -3.834 -0.475 0.017\nO 1.684 -1.362 -0.072\nC 2.783 -0.498 0.073\nH 3.466 -0.542 -0.813\nH 2.493 0.572 0.197\nH 3.409 -0.764 0.963\n19\nStep 18: E=-2846.99079455\nC -0.746 0.089 -0.021\nH 0.825 -0.862 -0.023\nC -1.343 -1.139 0.025\nH -1.484 -1.671 0.978\nH -1.495 -1.736 -0.888\nC -0.714 0.840 -1.332\nH -1.678 1.391 -1.460\nH 0.106 1.589 -1.383\nH -0.612 0.158 -2.202\nC -0.699 0.928 1.234\nH -0.585 0.308 2.148\nH 0.119 1.681 1.223\nH -1.663 1.486 1.336\nBr -3.848 -0.475 0.017\nO 1.687 -1.369 -0.073\nC 2.780 -0.496 0.073\nH 3.463 -0.536 -0.812\nH 2.481 0.571 0.196\nH 3.406 -0.757 0.964\n19\nStep 19: E=-2846.99209657\nC -0.751 0.093 -0.021\nH 0.826 -0.875 -0.023\nC -1.327 -1.143 0.025\nH -1.470 -1.673 0.979\nH -1.480 -1.739 -0.888\nC -0.715 0.841 -1.333\nH -1.678 1.393 -1.463\nH 0.105 1.590 -1.385\nH -0.614 0.157 -2.201\nC -0.701 0.930 1.235\nH -0.588 0.308 2.147\nH 0.118 1.682 1.224\nH -1.664 1.489 1.338\nBr -3.861 -0.475 0.017\nO 1.690 -1.376 -0.074\nC 2.776 -0.495 0.074\nH 3.461 -0.530 -0.811\nH 2.468 0.571 0.195\nH 3.402 -0.750 0.966\n19\nStep 20: E=-2846.99333608\nC -0.755 0.097 -0.022\nH 0.828 -0.889 -0.023\nC -1.311 -1.147 0.025\nH -1.456 -1.675 0.980\nH -1.466 -1.741 -0.888\nC -0.717 0.843 -1.334\nH -1.679 1.396 -1.465\nH 0.105 1.590 -1.385\nH -0.615 0.157 -2.200\nC -0.703 0.933 1.235\nH -0.590 0.309 2.146\nH 0.117 1.684 1.225\nH -1.665 1.492 1.339\nBr -3.875 -0.475 0.017\nO 1.693 -1.383 -0.076\nC 2.773 -0.493 0.074\nH 3.459 -0.523 -0.810\nH 2.456 0.570 0.195\nH 3.399 -0.743 0.967\n19\nStep 21: E=-2846.99451852\nC -0.759 0.100 -0.022\nH 0.830 -0.903 -0.022\nC -1.296 -1.150 0.026\nH -1.443 -1.677 0.981\nH -1.451 -1.744 -0.888\nC -0.718 0.844 -1.335\nH -1.679 1.398 -1.468\nH 0.104 1.591 -1.386\nH -0.616 0.157 -2.200\nC -0.705 0.935 1.236\nH -0.593 0.310 2.146\nH 0.116 1.685 1.225\nH -1.666 1.495 1.339\nBr -3.888 -0.475 0.016\nO 1.698 -1.391 -0.077\nC 2.770 -0.491 0.074\nH 3.457 -0.517 -0.809\nH 2.443 0.568 0.194\nH 3.396 -0.736 0.968\n19\nStep 22: E=-2846.99564835\nC -0.763 0.103 -0.022\nH 0.832 -0.918 -0.021\nC -1.281 -1.154 0.026\nH -1.430 -1.679 0.982\nH -1.437 -1.747 -0.888\nC -0.719 0.846 -1.336\nH -1.679 1.401 -1.470\nH 0.104 1.591 -1.386\nH -0.618 0.157 -2.199\nC -0.707 0.937 1.236\nH -0.595 0.312 2.145\nH 0.114 1.686 1.225\nH -1.667 1.499 1.340\nBr -3.902 -0.476 0.016\nO 1.702 -1.398 -0.079\nC 2.766 -0.490 0.074\nH 3.455 -0.510 -0.807\nH 2.431 0.567 0.193\nH 3.393 -0.729 0.970\n19\nStep 23: E=-2846.99672746\nC -0.767 0.106 -0.022\nH 0.835 -0.932 -0.021\nC -1.267 -1.157 0.027\nH -1.417 -1.681 0.983\nH -1.424 -1.749 -0.888\nC -0.720 0.847 -1.336\nH -1.679 1.404 -1.472\nH 0.104 1.592 -1.386\nH -0.619 0.157 -2.199\nC -0.709 0.940 1.236\nH -0.597 0.313 2.145\nH 0.113 1.688 1.225\nH -1.668 1.502 1.340\nBr -3.916 -0.476 0.016\nO 1.707 -1.406 -0.081\nC 2.763 -0.488 0.075\nH 3.454 -0.504 -0.805\nH 2.418 0.566 0.191\nH 3.390 -0.721 0.972\n19\nStep 24: E=-2846.99775821\nC -0.770 0.109 -0.022\nH 0.837 -0.948 -0.020\nC -1.254 -1.159 0.027\nH -1.405 -1.683 0.984\nH -1.412 -1.751 -0.888\nC -0.721 0.849 -1.337\nH -1.678 1.407 -1.474\nH 0.104 1.592 -1.386\nH -0.620 0.157 -2.198\nC -0.711 0.942 1.236\nH -0.600 0.315 2.145\nH 0.112 1.689 1.224\nH -1.669 1.505 1.340\nBr -3.930 -0.477 0.016\nO 1.712 -1.414 -0.083\nC 2.760 -0.487 0.075\nH 3.453 -0.497 -0.803\nH 2.405 0.564 0.190\nH 3.387 -0.714 0.974\n19\nStep 25: E=-2846.99874354\nC -0.774 0.111 -0.022\nH 0.840 -0.963 -0.020\nC -1.241 -1.162 0.027\nH -1.393 -1.684 0.984\nH -1.399 -1.754 -0.887\nC -0.722 0.850 -1.337\nH -1.678 1.410 -1.476\nH 0.104 1.592 -1.385\nH -0.621 0.158 -2.198\nC -0.713 0.944 1.236\nH -0.602 0.317 2.144\nH 0.110 1.691 1.223\nH -1.671 1.508 1.340\nBr -3.944 -0.477 0.016\nO 1.718 -1.422 -0.085\nC 2.758 -0.485 0.076\nH 3.452 -0.490 -0.801\nH 2.393 0.562 0.188\nH 3.383 -0.706 0.977\n19\nStep 26: E=-2846.9996866\nC -0.777 0.114 -0.022\nH 0.843 -0.979 -0.019\nC -1.229 -1.164 0.028\nH -1.381 -1.686 0.985\nH -1.388 -1.756 -0.887\nC -0.723 0.852 -1.338\nH -1.677 1.413 -1.477\nH 0.105 1.592 -1.385\nH -0.622 0.159 -2.198\nC -0.715 0.946 1.236\nH -0.605 0.319 2.144\nH 0.109 1.692 1.222\nH -1.672 1.512 1.339\nBr -3.959 -0.478 0.016\nO 1.724 -1.431 -0.087\nC 2.755 -0.484 0.076\nH 3.451 -0.484 -0.798\nH 2.380 0.560 0.186\nH 3.380 -0.698 0.979\n19\nStep 27: E=-2847.00058937\nC -0.780 0.116 -0.022\nH 0.847 -0.996 -0.019\nC -1.218 -1.167 0.028\nH -1.369 -1.688 0.986\nH -1.376 -1.758 -0.887\nC -0.724 0.853 -1.338\nH -1.677 1.416 -1.478\nH 0.105 1.592 -1.384\nH -0.623 0.160 -2.198\nC -0.717 0.949 1.235\nH -0.608 0.322 2.144\nH 0.107 1.694 1.221\nH -1.673 1.515 1.339\nBr -3.973 -0.479 0.016\nO 1.731 -1.439 -0.090\nC 2.752 -0.482 0.077\nH 3.451 -0.477 -0.796\nH 2.367 0.558 0.184\nH 3.376 -0.689 0.982\n19\nStep 28: E=-2847.00145403\nC -0.782 0.118 -0.022\nH 0.851 -1.012 -0.019\nC -1.207 -1.169 0.028\nH -1.358 -1.689 0.987\nH -1.364 -1.760 -0.887\nC -0.725 0.854 -1.338\nH -1.676 1.420 -1.479\nH 0.106 1.592 -1.384\nH -0.625 0.161 -2.198\nC -0.719 0.951 1.235\nH -0.611 0.325 2.144\nH 0.106 1.696 1.220\nH -1.675 1.518 1.338\nBr -3.987 -0.480 0.016\nO 1.738 -1.448 -0.092\nC 2.750 -0.481 0.077\nH 3.452 -0.471 -0.793\nH 2.354 0.556 0.181\nH 3.372 -0.681 0.985\n19\nStep 29: E=-2847.00228162\nC -0.785 0.120 -0.022\nH 0.855 -1.029 -0.019\nC -1.196 -1.171 0.029\nH -1.347 -1.691 0.988\nH -1.353 -1.762 -0.886\nC -0.725 0.856 -1.338\nH -1.676 1.423 -1.479\nH 0.106 1.592 -1.383\nH -0.626 0.162 -2.198\nC -0.721 0.953 1.234\nH -0.614 0.327 2.143\nH 0.104 1.697 1.219\nH -1.676 1.522 1.336\nBr -4.001 -0.480 0.016\nO 1.746 -1.457 -0.095\nC 2.747 -0.479 0.078\nH 3.453 -0.464 -0.789\nH 2.341 0.554 0.178\nH 3.368 -0.672 0.989\n19\nStep 30: E=-2847.00307327\nC -0.787 0.121 -0.022\nH 0.860 -1.046 -0.018\nC -1.186 -1.173 0.029\nH -1.338 -1.692 0.989\nH -1.341 -1.765 -0.886\nC -0.726 0.857 -1.339\nH -1.675 1.426 -1.479\nH 0.106 1.592 -1.382\nH -0.628 0.163 -2.198\nC -0.724 0.956 1.234\nH -0.617 0.330 2.143\nH 0.103 1.698 1.217\nH -1.677 1.526 1.335\nBr -4.015 -0.481 0.015\nO 1.753 -1.465 -0.098\nC 2.745 -0.478 0.078\nH 3.454 -0.458 -0.786\nH 2.328 0.551 0.174\nH 3.363 -0.663 0.993\n19\nStep 31: E=-2847.00383114\nC -0.789 0.123 -0.022\nH 0.865 -1.063 -0.018\nC -1.176 -1.175 0.030\nH -1.328 -1.693 0.990\nH -1.329 -1.767 -0.885\nC -0.727 0.858 -1.339\nH -1.675 1.429 -1.479\nH 0.107 1.592 -1.382\nH -0.629 0.164 -2.198\nC -0.726 0.958 1.233\nH -0.620 0.333 2.143\nH 0.102 1.700 1.216\nH -1.678 1.530 1.333\nBr -4.029 -0.482 0.015\nO 1.762 -1.474 -0.101\nC 2.743 -0.477 0.079\nH 3.456 -0.452 -0.782\nH 2.316 0.549 0.170\nH 3.358 -0.653 0.997\n19\nStep 32: E=-2847.0045583\nC -0.790 0.124 -0.022\nH 0.870 -1.080 -0.017\nC -1.166 -1.176 0.031\nH -1.319 -1.694 0.991\nH -1.318 -1.770 -0.885\nC -0.727 0.859 -1.339\nH -1.675 1.431 -1.478\nH 0.107 1.593 -1.381\nH -0.631 0.165 -2.198\nC -0.728 0.960 1.232\nH -0.624 0.336 2.143\nH 0.100 1.701 1.215\nH -1.679 1.534 1.331\nBr -4.043 -0.482 0.015\nO 1.770 -1.482 -0.105\nC 2.741 -0.475 0.079\nH 3.458 -0.446 -0.777\nH 2.303 0.546 0.165\nH 3.352 -0.643 1.001\n19\nStep 33: E=-2847.00525738\nC -0.792 0.125 -0.022\nH 0.875 -1.097 -0.017\nC -1.157 -1.178 0.031\nH -1.310 -1.694 0.992\nH -1.306 -1.772 -0.884\nC -0.728 0.861 -1.339\nH -1.675 1.433 -1.478\nH 0.107 1.593 -1.381\nH -0.632 0.166 -2.198\nC -0.730 0.963 1.232\nH -0.628 0.339 2.143\nH 0.099 1.702 1.214\nH -1.681 1.538 1.328\nBr -4.057 -0.483 0.014\nO 1.779 -1.491 -0.109\nC 2.739 -0.474 0.080\nH 3.460 -0.441 -0.773\nH 2.291 0.543 0.160\nH 3.346 -0.633 1.006\n19\nStep 34: E=-2847.00593131\nC -0.793 0.127 -0.022\nH 0.881 -1.114 -0.016\nC -1.147 -1.179 0.032\nH -1.300 -1.696 0.993\nH -1.294 -1.775 -0.883\nC -0.729 0.862 -1.339\nH -1.676 1.434 -1.478\nH 0.106 1.594 -1.380\nH -0.633 0.167 -2.198\nC -0.733 0.965 1.231\nH -0.632 0.343 2.143\nH 0.097 1.704 1.213\nH -1.682 1.542 1.325\nBr -4.071 -0.483 0.014\nO 1.788 -1.499 -0.113\nC 2.737 -0.473 0.080\nH 3.464 -0.436 -0.767\nH 2.279 0.541 0.154\nH 3.339 -0.623 1.012\n19\nStep 35: E=-2847.00658259\nC -0.794 0.128 -0.022\nH 0.887 -1.132 -0.015\nC -1.137 -1.181 0.033\nH -1.290 -1.696 0.994\nH -1.282 -1.777 -0.882\nC -0.730 0.863 -1.339\nH -1.677 1.435 -1.478\nH 0.104 1.595 -1.380\nH -0.634 0.168 -2.198\nC -0.735 0.968 1.230\nH -0.637 0.346 2.143\nH 0.096 1.705 1.213\nH -1.684 1.545 1.322\nBr -4.084 -0.483 0.013\nO 1.797 -1.507 -0.117\nC 2.735 -0.471 0.081\nH 3.468 -0.432 -0.761\nH 2.267 0.538 0.146\nH 3.331 -0.613 1.017\n19\nStep 36: E=-2847.00721201\nC -0.795 0.130 -0.022\nH 0.893 -1.149 -0.014\nC -1.128 -1.182 0.034\nH -1.280 -1.697 0.995\nH -1.270 -1.779 -0.881\nC -0.731 0.863 -1.339\nH -1.678 1.435 -1.478\nH 0.103 1.597 -1.380\nH -0.634 0.169 -2.198\nC -0.737 0.970 1.230\nH -0.641 0.350 2.143\nH 0.094 1.707 1.212\nH -1.686 1.549 1.319\nBr -4.098 -0.483 0.013\nO 1.806 -1.515 -0.121\nC 2.733 -0.470 0.081\nH 3.472 -0.428 -0.755\nH 2.255 0.535 0.138\nH 3.323 -0.602 1.024\n19\nStep 37: E=-2847.00782015\nC -0.796 0.131 -0.022\nH 0.900 -1.167 -0.012\nC -1.118 -1.183 0.035\nH -1.269 -1.698 0.996\nH -1.258 -1.781 -0.880\nC -0.733 0.864 -1.339\nH -1.681 1.434 -1.478\nH 0.100 1.599 -1.380\nH -0.634 0.169 -2.198\nC -0.740 0.973 1.229\nH -0.645 0.354 2.143\nH 0.092 1.709 1.211\nH -1.688 1.553 1.316\nBr -4.111 -0.484 0.012\nO 1.816 -1.523 -0.126\nC 2.732 -0.469 0.082\nH 3.478 -0.424 -0.748\nH 2.244 0.532 0.129\nH 3.313 -0.591 1.031\n19\nStep 38: E=-2847.00840715\nC -0.797 0.132 -0.022\nH 0.907 -1.184 -0.011\nC -1.108 -1.184 0.036\nH -1.259 -1.698 0.998\nH -1.247 -1.783 -0.878\nC -0.734 0.865 -1.340\nH -1.683 1.433 -1.479\nH 0.097 1.601 -1.380\nH -0.634 0.170 -2.198\nC -0.742 0.976 1.228\nH -0.650 0.357 2.143\nH 0.090 1.712 1.211\nH -1.690 1.556 1.312\nBr -4.124 -0.484 0.011\nO 1.825 -1.531 -0.131\nC 2.730 -0.468 0.082\nH 3.484 -0.422 -0.739\nH 2.233 0.529 0.119\nH 3.302 -0.579 1.038\n19\nStep 39: E=-2847.00897239\nC -0.797 0.134 -0.022\nH 0.914 -1.202 -0.009\nC -1.099 -1.184 0.037\nH -1.249 -1.698 0.999\nH -1.236 -1.784 -0.877\nC -0.736 0.866 -1.340\nH -1.686 1.431 -1.480\nH 0.094 1.604 -1.380\nH -0.633 0.170 -2.197\nC -0.745 0.979 1.227\nH -0.654 0.361 2.143\nH 0.088 1.714 1.210\nH -1.692 1.560 1.309\nBr -4.137 -0.484 0.010\nO 1.835 -1.538 -0.137\nC 2.728 -0.466 0.083\nH 3.491 -0.419 -0.730\nH 2.222 0.526 0.108\nH 3.291 -0.567 1.046\n19\nStep 40: E=-2847.00951744\nC -0.797 0.135 -0.022\nH 0.922 -1.220 -0.008\nC -1.089 -1.185 0.038\nH -1.238 -1.698 1.001\nH -1.225 -1.786 -0.875\nC -0.737 0.866 -1.341\nH -1.690 1.428 -1.481\nH 0.090 1.607 -1.380\nH -0.632 0.171 -2.197\nC -0.747 0.982 1.226\nH -0.658 0.365 2.143\nH 0.086 1.717 1.210\nH -1.694 1.563 1.305\nBr -4.150 -0.484 0.010\nO 1.846 -1.546 -0.143\nC 2.727 -0.465 0.084\nH 3.499 -0.418 -0.720\nH 2.212 0.523 0.095\nH 3.277 -0.555 1.055\n19\nStep 41: E=-2847.0100441\nC -0.797 0.137 -0.022\nH 0.929 -1.238 -0.006\nC -1.079 -1.185 0.039\nH -1.227 -1.698 1.003\nH -1.214 -1.788 -0.873\nC -0.739 0.867 -1.341\nH -1.693 1.425 -1.482\nH 0.085 1.611 -1.380\nH -0.630 0.171 -2.197\nC -0.750 0.985 1.225\nH -0.663 0.370 2.144\nH 0.083 1.720 1.209\nH -1.697 1.567 1.302\nBr -4.163 -0.484 0.009\nO 1.856 -1.553 -0.149\nC 2.725 -0.464 0.084\nH 3.508 -0.418 -0.709\nH 2.203 0.521 0.080\nH 3.263 -0.543 1.064\n19\nStep 42: E=-2847.01055493\nC -0.797 0.138 -0.022\nH 0.937 -1.255 -0.005\nC -1.070 -1.186 0.041\nH -1.215 -1.698 1.005\nH -1.202 -1.789 -0.871\nC -0.741 0.867 -1.341\nH -1.698 1.422 -1.484\nH 0.080 1.615 -1.380\nH -0.629 0.171 -2.197\nC -0.753 0.988 1.224\nH -0.667 0.374 2.144\nH 0.081 1.723 1.208\nH -1.700 1.570 1.298\nBr -4.175 -0.485 0.008\nO 1.866 -1.560 -0.155\nC 2.724 -0.464 0.085\nH 3.518 -0.418 -0.697\nH 2.195 0.518 0.065\nH 3.247 -0.530 1.073\n19\nStep 43: E=-2847.01105141\nC -0.797 0.140 -0.021\nH 0.945 -1.273 -0.004\nC -1.060 -1.186 0.042\nH -1.204 -1.698 1.007\nH -1.190 -1.791 -0.870\nC -0.743 0.868 -1.342\nH -1.702 1.418 -1.485\nH 0.075 1.619 -1.380\nH -0.627 0.171 -2.196\nC -0.755 0.991 1.224\nH -0.671 0.379 2.144\nH 0.078 1.726 1.207\nH -1.702 1.573 1.295\nBr -4.188 -0.485 0.007\nO 1.876 -1.567 -0.162\nC 2.722 -0.463 0.086\nH 3.529 -0.419 -0.683\nH 2.187 0.515 0.048\nH 3.229 -0.518 1.083\n19\nStep 44: E=-2847.01153486\nC -0.797 0.141 -0.021\nH 0.953 -1.290 -0.003\nC -1.050 -1.187 0.044\nH -1.192 -1.698 1.009\nH -1.178 -1.792 -0.868\nC -0.746 0.868 -1.342\nH -1.707 1.413 -1.487\nH 0.069 1.623 -1.380\nH -0.625 0.172 -2.196\nC -0.758 0.994 1.223\nH -0.675 0.383 2.144\nH 0.075 1.729 1.207\nH -1.705 1.577 1.291\nBr -4.200 -0.485 0.006\nO 1.886 -1.573 -0.168\nC 2.721 -0.462 0.087\nH 3.540 -0.421 -0.668\nH 2.180 0.512 0.030\nH 3.210 -0.505 1.094\n19\nStep 45: E=-2847.01200497\nC -0.797 0.143 -0.021\nH 0.961 -1.307 -0.003\nC -1.040 -1.187 0.045\nH -1.181 -1.698 1.011\nH -1.165 -1.794 -0.866\nC -0.748 0.869 -1.342\nH -1.712 1.408 -1.488\nH 0.062 1.628 -1.380\nH -0.623 0.172 -2.195\nC -0.761 0.997 1.222\nH -0.679 0.388 2.144\nH 0.072 1.733 1.206\nH -1.708 1.580 1.288\nBr -4.212 -0.484 0.005\nO 1.896 -1.579 -0.175\nC 2.719 -0.461 0.087\nH 3.552 -0.424 -0.653\nH 2.175 0.509 0.011\nH 3.190 -0.492 1.104\n19\nStep 46: E=-2847.01246213\nC -0.797 0.144 -0.020\nH 0.970 -1.323 -0.003\nC -1.030 -1.187 0.047\nH -1.170 -1.698 1.013\nH -1.152 -1.796 -0.864\nC -0.751 0.869 -1.343\nH -1.717 1.403 -1.490\nH 0.056 1.633 -1.380\nH -0.621 0.172 -2.195\nC -0.764 1.000 1.221\nH -0.683 0.393 2.145\nH 0.069 1.736 1.205\nH -1.712 1.583 1.284\nBr -4.224 -0.484 0.004\nO 1.906 -1.585 -0.182\nC 2.718 -0.461 0.088\nH 3.564 -0.427 -0.636\nH 2.171 0.506 -0.009\nH 3.168 -0.479 1.114\n19\nStep 47: E=-2847.01290793\nC -0.797 0.146 -0.020\nH 0.978 -1.338 -0.004\nC -1.020 -1.188 0.049\nH -1.158 -1.698 1.016\nH -1.139 -1.797 -0.862\nC -0.753 0.869 -1.343\nH -1.723 1.398 -1.492\nH 0.049 1.637 -1.380\nH -0.618 0.173 -2.194\nC -0.767 1.004 1.220\nH -0.688 0.397 2.145\nH 0.065 1.740 1.204\nH -1.715 1.586 1.281\nBr -4.237 -0.484 0.003\nO 1.916 -1.591 -0.189\nC 2.716 -0.460 0.089\nH 3.577 -0.431 -0.618\nH 2.167 0.504 -0.030\nH 3.146 -0.466 1.124\n19\nStep 48: E=-2847.01334044\nC -0.797 0.147 -0.019\nH 0.986 -1.353 -0.005\nC -1.011 -1.188 0.051\nH -1.146 -1.698 1.018\nH -1.126 -1.799 -0.859\nC -0.756 0.870 -1.343\nH -1.728 1.392 -1.493\nH 0.042 1.642 -1.379\nH -0.616 0.173 -2.194\nC -0.770 1.007 1.220\nH -0.692 0.402 2.145\nH 0.062 1.744 1.203\nH -1.718 1.589 1.277\nBr -4.249 -0.483 0.002\nO 1.926 -1.596 -0.195\nC 2.715 -0.459 0.089\nH 3.590 -0.435 -0.600\nH 2.165 0.501 -0.050\nH 3.123 -0.454 1.134\n19\nStep 49: E=-2847.01375976\nC -0.797 0.148 -0.019\nH 0.994 -1.368 -0.008\nC -1.001 -1.189 0.053\nH -1.134 -1.698 1.021\nH -1.114 -1.801 -0.857\nC -0.759 0.870 -1.343\nH -1.733 1.387 -1.495\nH 0.035 1.647 -1.379\nH -0.614 0.173 -2.193\nC -0.773 1.010 1.219\nH -0.696 0.407 2.146\nH 0.059 1.747 1.202\nH -1.721 1.592 1.274\nBr -4.261 -0.483 0.001\nO 1.935 -1.601 -0.202\nC 2.714 -0.459 0.090\nH 3.603 -0.440 -0.580\nH 2.164 0.499 -0.072\nH 3.098 -0.441 1.143\n19\nStep 50: E=-2847.01416415\nC -0.797 0.149 -0.018\nH 1.002 -1.381 -0.011\nC -0.992 -1.189 0.055\nH -1.122 -1.698 1.024\nH -1.102 -1.803 -0.854\nC -0.761 0.869 -1.344\nH -1.739 1.381 -1.497\nH 0.028 1.651 -1.379\nH -0.611 0.173 -2.193\nC -0.776 1.013 1.218\nH -0.701 0.412 2.146\nH 0.056 1.750 1.202\nH -1.724 1.596 1.270\nBr -4.274 -0.482 0.001\nO 1.945 -1.606 -0.209\nC 2.713 -0.458 0.091\nH 3.617 -0.444 -0.560\nH 2.164 0.496 -0.094\nH 3.074 -0.429 1.152\n19\nStep 51: E=-2847.01455243\nC -0.797 0.150 -0.018\nH 1.010 -1.394 -0.015\nC -0.983 -1.189 0.058\nH -1.111 -1.698 1.027\nH -1.090 -1.805 -0.851\nC -0.764 0.869 -1.344\nH -1.744 1.375 -1.498\nH 0.020 1.655 -1.379\nH -0.609 0.173 -2.192\nC -0.779 1.016 1.217\nH -0.706 0.417 2.146\nH 0.053 1.753 1.201\nH -1.726 1.600 1.266\nBr -4.286 -0.481 -0.000\nO 1.954 -1.610 -0.215\nC 2.712 -0.458 0.091\nH 3.630 -0.448 -0.539\nH 2.166 0.493 -0.114\nH 3.050 -0.417 1.160\n19\nStep 52: E=-2847.01492611\nC -0.797 0.151 -0.017\nH 1.018 -1.406 -0.021\nC -0.974 -1.190 0.060\nH -1.100 -1.697 1.030\nH -1.079 -1.807 -0.847\nC -0.767 0.869 -1.344\nH -1.750 1.370 -1.500\nH 0.013 1.659 -1.379\nH -0.608 0.172 -2.191\nC -0.782 1.019 1.216\nH -0.711 0.422 2.147\nH 0.051 1.755 1.200\nH -1.728 1.604 1.262\nBr -4.299 -0.480 -0.001\nO 1.964 -1.614 -0.221\nC 2.712 -0.458 0.092\nH 3.643 -0.453 -0.517\nH 2.168 0.491 -0.136\nH 3.024 -0.406 1.167\n19\nStep 53: E=-2847.01528745\nC -0.797 0.152 -0.016\nH 1.025 -1.417 -0.027\nC -0.965 -1.190 0.063\nH -1.088 -1.697 1.034\nH -1.067 -1.809 -0.844\nC -0.770 0.868 -1.344\nH -1.755 1.364 -1.501\nH 0.006 1.662 -1.379\nH -0.607 0.171 -2.191\nC -0.784 1.022 1.215\nH -0.716 0.427 2.147\nH 0.049 1.757 1.199\nH -1.730 1.609 1.258\nBr -4.312 -0.479 -0.001\nO 1.973 -1.618 -0.227\nC 2.711 -0.457 0.093\nH 3.656 -0.457 -0.496\nH 2.172 0.488 -0.156\nH 3.000 -0.395 1.174\n19\nStep 54: E=-2847.01563745\nC -0.797 0.153 -0.016\nH 1.033 -1.428 -0.033\nC -0.956 -1.190 0.066\nH -1.076 -1.696 1.038\nH -1.056 -1.811 -0.840\nC -0.774 0.867 -1.344\nH -1.760 1.358 -1.503\nH -0.001 1.665 -1.380\nH -0.606 0.170 -2.190\nC -0.787 1.025 1.215\nH -0.721 0.432 2.148\nH 0.048 1.759 1.199\nH -1.732 1.614 1.254\nBr -4.325 -0.478 -0.002\nO 1.981 -1.622 -0.233\nC 2.711 -0.457 0.093\nH 3.667 -0.461 -0.475\nH 2.176 0.486 -0.175\nH 2.976 -0.385 1.180\n19\nStep 55: E=-2847.01597859\nC -0.798 0.153 -0.015\nH 1.040 -1.437 -0.040\nC -0.946 -1.190 0.069\nH -1.063 -1.696 1.042\nH -1.045 -1.813 -0.836\nC -0.777 0.866 -1.345\nH -1.766 1.353 -1.504\nH -0.008 1.667 -1.381\nH -0.606 0.169 -2.189\nC -0.790 1.028 1.214\nH -0.726 0.436 2.148\nH 0.046 1.761 1.198\nH -1.734 1.618 1.250\nBr -4.338 -0.477 -0.003\nO 1.990 -1.625 -0.239\nC 2.710 -0.457 0.094\nH 3.679 -0.466 -0.454\nH 2.181 0.483 -0.195\nH 2.952 -0.375 1.185\n19\nStep 56: E=-2847.01631322\nC -0.798 0.154 -0.014\nH 1.046 -1.446 -0.048\nC -0.937 -1.191 0.072\nH -1.049 -1.695 1.046\nH -1.033 -1.815 -0.832\nC -0.781 0.865 -1.345\nH -1.771 1.348 -1.505\nH -0.015 1.669 -1.381\nH -0.607 0.168 -2.189\nC -0.793 1.031 1.213\nH -0.731 0.441 2.149\nH 0.044 1.763 1.197\nH -1.736 1.622 1.246\nBr -4.352 -0.476 -0.004\nO 1.998 -1.628 -0.244\nC 2.710 -0.456 0.094\nH 3.690 -0.470 -0.433\nH 2.186 0.481 -0.213\nH 2.929 -0.366 1.190\n19\nStep 57: E=-2847.01664165\nC -0.799 0.155 -0.013\nH 1.053 -1.454 -0.055\nC -0.927 -1.191 0.075\nH -1.035 -1.695 1.049\nH -1.022 -1.817 -0.829\nC -0.785 0.864 -1.345\nH -1.777 1.343 -1.505\nH -0.022 1.671 -1.382\nH -0.608 0.167 -2.188\nC -0.796 1.034 1.212\nH -0.735 0.445 2.149\nH 0.041 1.766 1.196\nH -1.739 1.624 1.243\nBr -4.365 -0.474 -0.004\nO 2.006 -1.631 -0.250\nC 2.710 -0.456 0.095\nH 3.700 -0.473 -0.413\nH 2.192 0.479 -0.229\nH 2.908 -0.357 1.194\n19\nStep 58: E=-2847.01696373\nC -0.799 0.155 -0.012\nH 1.060 -1.461 -0.063\nC -0.917 -1.191 0.077\nH -1.021 -1.695 1.052\nH -1.010 -1.818 -0.825\nC -0.789 0.863 -1.345\nH -1.783 1.339 -1.505\nH -0.029 1.673 -1.383\nH -0.610 0.166 -2.187\nC -0.799 1.036 1.212\nH -0.738 0.449 2.150\nH 0.037 1.769 1.195\nH -1.742 1.626 1.241\nBr -4.379 -0.473 -0.005\nO 2.014 -1.634 -0.255\nC 2.711 -0.455 0.096\nH 3.710 -0.476 -0.392\nH 2.199 0.477 -0.246\nH 2.886 -0.349 1.197\n19\nStep 59: E=-2847.0172762\nC -0.799 0.156 -0.012\nH 1.067 -1.468 -0.071\nC -0.908 -1.192 0.079\nH -1.007 -1.695 1.055\nH -0.997 -1.820 -0.823\nC -0.793 0.862 -1.345\nH -1.789 1.334 -1.505\nH -0.037 1.675 -1.385\nH -0.612 0.165 -2.187\nC -0.802 1.038 1.211\nH -0.741 0.453 2.150\nH 0.033 1.772 1.194\nH -1.747 1.626 1.239\nBr -4.392 -0.471 -0.005\nO 2.023 -1.636 -0.260\nC 2.711 -0.455 0.096\nH 3.720 -0.479 -0.372\nH 2.206 0.475 -0.262\nH 2.865 -0.341 1.201\n19\nStep 60: E=-2847.01757489\nC -0.799 0.156 -0.011\nH 1.074 -1.475 -0.080\nC -0.899 -1.192 0.081\nH -0.993 -1.695 1.058\nH -0.985 -1.822 -0.820\nC -0.798 0.861 -1.345\nH -1.796 1.329 -1.504\nH -0.044 1.677 -1.386\nH -0.615 0.164 -2.186\nC -0.805 1.040 1.211\nH -0.743 0.456 2.151\nH 0.027 1.776 1.193\nH -1.752 1.626 1.237\nBr -4.406 -0.469 -0.006\nO 2.032 -1.638 -0.264\nC 2.713 -0.454 0.097\nH 3.730 -0.481 -0.352\nH 2.214 0.473 -0.277\nH 2.845 -0.333 1.203\n19\nStep 61: E=-2847.01785744\nC -0.800 0.156 -0.010\nH 1.082 -1.481 -0.089\nC -0.890 -1.192 0.084\nH -0.980 -1.695 1.061\nH -0.974 -1.823 -0.817\nC -0.803 0.861 -1.345\nH -1.802 1.325 -1.504\nH -0.052 1.679 -1.387\nH -0.618 0.163 -2.186\nC -0.809 1.042 1.211\nH -0.745 0.459 2.151\nH 0.021 1.781 1.191\nH -1.757 1.625 1.236\nBr -4.419 -0.467 -0.006\nO 2.041 -1.640 -0.269\nC 2.715 -0.454 0.098\nH 3.740 -0.484 -0.331\nH 2.224 0.471 -0.292\nH 2.825 -0.325 1.205\n19\nStep 62: E=-2847.0181224\nC -0.801 0.157 -0.010\nH 1.091 -1.486 -0.098\nC -0.883 -1.192 0.086\nH -0.967 -1.695 1.064\nH -0.963 -1.825 -0.814\nC -0.807 0.860 -1.345\nH -1.809 1.321 -1.503\nH -0.059 1.680 -1.388\nH -0.621 0.162 -2.185\nC -0.813 1.044 1.210\nH -0.746 0.462 2.151\nH 0.015 1.786 1.189\nH -1.763 1.623 1.235\nBr -4.433 -0.465 -0.007\nO 2.051 -1.642 -0.275\nC 2.717 -0.453 0.099\nH 3.751 -0.486 -0.310\nH 2.234 0.470 -0.306\nH 2.807 -0.318 1.207\n19\nStep 63: E=-2847.01836892\nC -0.801 0.157 -0.009\nH 1.099 -1.491 -0.108\nC -0.876 -1.192 0.088\nH -0.955 -1.694 1.066\nH -0.954 -1.826 -0.811\nC -0.813 0.859 -1.345\nH -1.815 1.317 -1.502\nH -0.067 1.681 -1.390\nH -0.625 0.161 -2.185\nC -0.817 1.045 1.210\nH -0.747 0.465 2.152\nH 0.008 1.791 1.187\nH -1.769 1.620 1.234\nBr -4.447 -0.463 -0.007\nO 2.061 -1.643 -0.280\nC 2.720 -0.452 0.100\nH 3.761 -0.489 -0.290\nH 2.246 0.468 -0.319\nH 2.789 -0.312 1.209\n19\nStep 64: E=-2847.01859762\nC -0.802 0.157 -0.008\nH 1.108 -1.495 -0.118\nC -0.869 -1.193 0.090\nH -0.944 -1.694 1.069\nH -0.945 -1.828 -0.808\nC -0.818 0.858 -1.345\nH -1.822 1.313 -1.501\nH -0.074 1.682 -1.391\nH -0.630 0.160 -2.185\nC -0.820 1.047 1.209\nH -0.747 0.468 2.152\nH 0.001 1.796 1.185\nH -1.776 1.617 1.234\nBr -4.460 -0.462 -0.008\nO 2.071 -1.644 -0.285\nC 2.724 -0.452 0.101\nH 3.772 -0.492 -0.268\nH 2.259 0.467 -0.333\nH 2.771 -0.305 1.210\n19\nStep 65: E=-2847.01881084\nC -0.804 0.157 -0.008\nH 1.117 -1.498 -0.128\nC -0.862 -1.193 0.092\nH -0.932 -1.694 1.072\nH -0.937 -1.829 -0.805\nC -0.824 0.856 -1.345\nH -1.829 1.310 -1.499\nH -0.082 1.682 -1.393\nH -0.636 0.158 -2.185\nC -0.824 1.048 1.209\nH -0.747 0.471 2.152\nH -0.007 1.801 1.182\nH -1.782 1.614 1.234\nBr -4.473 -0.460 -0.009\nO 2.081 -1.645 -0.290\nC 2.729 -0.451 0.102\nH 3.783 -0.495 -0.247\nH 2.273 0.466 -0.346\nH 2.755 -0.298 1.211\n19\nStep 66: E=-2847.01901325\nC -0.805 0.157 -0.007\nH 1.125 -1.500 -0.137\nC -0.855 -1.194 0.095\nH -0.920 -1.694 1.075\nH -0.927 -1.831 -0.803\nC -0.830 0.855 -1.345\nH -1.836 1.306 -1.497\nH -0.090 1.682 -1.395\nH -0.642 0.157 -2.185\nC -0.828 1.049 1.208\nH -0.747 0.474 2.152\nH -0.014 1.805 1.180\nH -1.789 1.611 1.234\nBr -4.487 -0.457 -0.010\nO 2.090 -1.645 -0.294\nC 2.733 -0.450 0.102\nH 3.793 -0.498 -0.228\nH 2.287 0.466 -0.356\nH 2.741 -0.293 1.211\n19\nStep 67: E=-2847.01921166\nC -0.806 0.156 -0.007\nH 1.133 -1.502 -0.146\nC -0.846 -1.194 0.097\nH -0.906 -1.694 1.078\nH -0.917 -1.833 -0.800\nC -0.836 0.853 -1.345\nH -1.844 1.303 -1.495\nH -0.098 1.682 -1.397\nH -0.649 0.155 -2.185\nC -0.833 1.050 1.208\nH -0.748 0.477 2.152\nH -0.022 1.810 1.177\nH -1.795 1.608 1.233\nBr -4.501 -0.455 -0.011\nO 2.098 -1.645 -0.299\nC 2.737 -0.449 0.103\nH 3.802 -0.501 -0.210\nH 2.301 0.466 -0.367\nH 2.728 -0.287 1.211\n19\nStep 68: E=-2847.01940896\nC -0.807 0.156 -0.006\nH 1.140 -1.503 -0.154\nC -0.837 -1.195 0.098\nH -0.891 -1.694 1.080\nH -0.906 -1.835 -0.797\nC -0.843 0.852 -1.345\nH -1.852 1.299 -1.492\nH -0.107 1.682 -1.399\nH -0.656 0.154 -2.185\nC -0.837 1.051 1.207\nH -0.748 0.479 2.152\nH -0.030 1.815 1.175\nH -1.802 1.604 1.233\nBr -4.515 -0.453 -0.012\nO 2.107 -1.644 -0.303\nC 2.742 -0.448 0.104\nH 3.811 -0.504 -0.193\nH 2.315 0.466 -0.376\nH 2.716 -0.282 1.211\n19\nStep 69: E=-2847.0196046\nC -0.808 0.155 -0.006\nH 1.148 -1.503 -0.162\nC -0.828 -1.196 0.100\nH -0.877 -1.694 1.083\nH -0.895 -1.837 -0.795\nC -0.850 0.850 -1.345\nH -1.860 1.295 -1.489\nH -0.116 1.683 -1.402\nH -0.664 0.152 -2.185\nC -0.841 1.051 1.207\nH -0.748 0.481 2.153\nH -0.038 1.819 1.173\nH -1.809 1.600 1.233\nBr -4.528 -0.450 -0.013\nO 2.115 -1.643 -0.307\nC 2.747 -0.447 0.105\nH 3.820 -0.506 -0.177\nH 2.328 0.467 -0.384\nH 2.706 -0.278 1.211\n19\nStep 70: E=-2847.01979647\nC -0.809 0.155 -0.006\nH 1.155 -1.503 -0.171\nC -0.820 -1.196 0.102\nH -0.863 -1.694 1.085\nH -0.884 -1.839 -0.793\nC -0.857 0.849 -1.345\nH -1.869 1.291 -1.486\nH -0.125 1.683 -1.404\nH -0.672 0.151 -2.185\nC -0.845 1.052 1.206\nH -0.748 0.483 2.153\nH -0.046 1.824 1.170\nH -1.816 1.595 1.233\nBr -4.542 -0.448 -0.014\nO 2.123 -1.642 -0.310\nC 2.752 -0.446 0.106\nH 3.828 -0.508 -0.161\nH 2.342 0.467 -0.391\nH 2.696 -0.273 1.211\n19\nStep 71: E=-2847.01998281\nC -0.810 0.154 -0.005\nH 1.163 -1.502 -0.178\nC -0.812 -1.197 0.103\nH -0.849 -1.695 1.086\nH -0.875 -1.841 -0.791\nC -0.865 0.847 -1.345\nH -1.878 1.287 -1.483\nH -0.135 1.683 -1.407\nH -0.680 0.149 -2.185\nC -0.849 1.052 1.206\nH -0.747 0.485 2.152\nH -0.054 1.828 1.167\nH -1.822 1.591 1.233\nBr -4.556 -0.445 -0.014\nO 2.132 -1.641 -0.314\nC 2.757 -0.445 0.107\nH 3.837 -0.509 -0.146\nH 2.355 0.468 -0.398\nH 2.688 -0.268 1.210\n19\nStep 72: E=-2847.02016454\nC -0.811 0.153 -0.005\nH 1.171 -1.502 -0.185\nC -0.804 -1.198 0.104\nH -0.835 -1.695 1.088\nH -0.865 -1.843 -0.789\nC -0.873 0.845 -1.345\nH -1.888 1.282 -1.479\nH -0.146 1.683 -1.410\nH -0.689 0.147 -2.186\nC -0.852 1.052 1.205\nH -0.746 0.486 2.152\nH -0.061 1.832 1.164\nH -1.828 1.586 1.234\nBr -4.570 -0.443 -0.015\nO 2.140 -1.639 -0.317\nC 2.763 -0.443 0.108\nH 3.845 -0.510 -0.133\nH 2.368 0.469 -0.403\nH 2.682 -0.264 1.210\n19\nStep 73: E=-2847.02034102\nC -0.812 0.152 -0.005\nH 1.179 -1.500 -0.192\nC -0.797 -1.199 0.105\nH -0.821 -1.695 1.089\nH -0.856 -1.844 -0.788\nC -0.881 0.843 -1.345\nH -1.897 1.278 -1.476\nH -0.156 1.683 -1.413\nH -0.698 0.145 -2.186\nC -0.856 1.052 1.205\nH -0.745 0.487 2.152\nH -0.069 1.836 1.162\nH -1.834 1.581 1.235\nBr -4.584 -0.440 -0.015\nO 2.148 -1.637 -0.320\nC 2.769 -0.441 0.110\nH 3.854 -0.511 -0.120\nH 2.381 0.471 -0.408\nH 2.676 -0.260 1.210\n19\nStep 74: E=-2847.02051214\nC -0.814 0.151 -0.005\nH 1.187 -1.498 -0.199\nC -0.790 -1.200 0.106\nH -0.808 -1.696 1.091\nH -0.848 -1.846 -0.786\nC -0.889 0.841 -1.345\nH -1.907 1.273 -1.473\nH -0.166 1.683 -1.415\nH -0.707 0.144 -2.186\nC -0.859 1.051 1.205\nH -0.743 0.488 2.152\nH -0.076 1.839 1.159\nH -1.840 1.576 1.236\nBr -4.598 -0.437 -0.015\nO 2.157 -1.635 -0.323\nC 2.775 -0.439 0.111\nH 3.862 -0.512 -0.107\nH 2.395 0.473 -0.412\nH 2.671 -0.256 1.210\n19\nStep 75: E=-2847.02067894\nC -0.815 0.150 -0.005\nH 1.194 -1.496 -0.206\nC -0.783 -1.201 0.107\nH -0.795 -1.696 1.092\nH -0.839 -1.848 -0.785\nC -0.897 0.839 -1.345\nH -1.917 1.269 -1.470\nH -0.177 1.682 -1.418\nH -0.717 0.142 -2.187\nC -0.862 1.051 1.204\nH -0.741 0.489 2.152\nH -0.083 1.842 1.156\nH -1.845 1.571 1.237\nBr -4.612 -0.434 -0.016\nO 2.165 -1.632 -0.326\nC 2.781 -0.437 0.112\nH 3.870 -0.513 -0.096\nH 2.408 0.475 -0.416\nH 2.667 -0.253 1.210\n19\nStep 76: E=-2847.02084132\nC -0.817 0.149 -0.005\nH 1.202 -1.494 -0.212\nC -0.777 -1.202 0.107\nH -0.784 -1.697 1.093\nH -0.832 -1.850 -0.784\nC -0.905 0.837 -1.345\nH -1.926 1.264 -1.466\nH -0.187 1.682 -1.421\nH -0.726 0.140 -2.187\nC -0.865 1.050 1.204\nH -0.740 0.490 2.151\nH -0.089 1.845 1.153\nH -1.850 1.567 1.239\nBr -4.627 -0.431 -0.016\nO 2.173 -1.630 -0.329\nC 2.788 -0.435 0.113\nH 3.878 -0.513 -0.085\nH 2.421 0.477 -0.420\nH 2.664 -0.249 1.209\n19\nStep 77: E=-2847.02099728\nC -0.819 0.148 -0.005\nH 1.210 -1.490 -0.218\nC -0.772 -1.203 0.108\nH -0.773 -1.697 1.094\nH -0.826 -1.852 -0.783\nC -0.914 0.835 -1.345\nH -1.936 1.260 -1.463\nH -0.198 1.681 -1.424\nH -0.736 0.137 -2.188\nC -0.868 1.049 1.203\nH -0.737 0.490 2.151\nH -0.096 1.847 1.150\nH -1.855 1.562 1.241\nBr -4.641 -0.428 -0.016\nO 2.181 -1.627 -0.331\nC 2.795 -0.433 0.114\nH 3.887 -0.514 -0.074\nH 2.436 0.479 -0.423\nH 2.662 -0.245 1.209\n19\nStep 78: E=-2847.02114463\nC -0.821 0.146 -0.005\nH 1.218 -1.487 -0.224\nC -0.769 -1.204 0.109\nH -0.763 -1.698 1.095\nH -0.821 -1.853 -0.782\nC -0.922 0.832 -1.345\nH -1.946 1.255 -1.460\nH -0.208 1.680 -1.427\nH -0.746 0.135 -2.188\nC -0.870 1.049 1.203\nH -0.734 0.491 2.150\nH -0.101 1.850 1.147\nH -1.859 1.557 1.243\nBr -4.655 -0.425 -0.017\nO 2.189 -1.623 -0.334\nC 2.803 -0.431 0.115\nH 3.896 -0.515 -0.063\nH 2.450 0.482 -0.426\nH 2.661 -0.241 1.209\n19\nStep 79: E=-2847.02128283\nC -0.823 0.145 -0.005\nH 1.226 -1.482 -0.230\nC -0.766 -1.205 0.109\nH -0.755 -1.698 1.095\nH -0.818 -1.855 -0.781\nC -0.931 0.830 -1.345\nH -1.955 1.251 -1.457\nH -0.219 1.679 -1.430\nH -0.756 0.132 -2.188\nC -0.872 1.048 1.203\nH -0.731 0.491 2.150\nH -0.107 1.852 1.143\nH -1.863 1.553 1.246\nBr -4.670 -0.422 -0.018\nO 2.197 -1.619 -0.337\nC 2.811 -0.429 0.117\nH 3.905 -0.517 -0.053\nH 2.466 0.485 -0.428\nH 2.661 -0.238 1.209\n19\nStep 80: E=-2847.02141244\nC -0.826 0.144 -0.005\nH 1.233 -1.477 -0.235\nC -0.764 -1.206 0.110\nH -0.747 -1.699 1.096\nH -0.816 -1.857 -0.780\nC -0.939 0.828 -1.346\nH -1.965 1.247 -1.454\nH -0.229 1.678 -1.433\nH -0.766 0.129 -2.188\nC -0.874 1.047 1.202\nH -0.727 0.491 2.150\nH -0.112 1.854 1.140\nH -1.866 1.548 1.249\nBr -4.685 -0.420 -0.019\nO 2.205 -1.615 -0.340\nC 2.819 -0.426 0.118\nH 3.915 -0.519 -0.043\nH 2.482 0.488 -0.430\nH 2.662 -0.234 1.209\n`;
	
	var energy=`0,0.007028107,0.014802949,0.019352393,0.019352393,0.011590101,-0.020048929,-0.100972554,-0.280754025,-0.717293559,-1.931894672,-4.426464563,-6.928068836,-8.433238222,-9.769369101,-10.9932448,-12.13728875,-13.21309104,-14.22705226,-15.18496434,-16.09144574,-16.9509957,-17.76802562,-18.54582992,-19.28782225,-19.99680131,-20.67395309,-21.3207585,-21.93906244,-22.53084155,-23.0973383,-23.63992066,-24.15924125,-24.65600915,-25.13157977,-25.58787958,-26.02655892,-26.4494564,-26.85814079,-27.25310782,-27.63472144,-28.00306952,-28.35776299,-28.69978704,-29.0302712,-29.35082187,-29.66236779,-29.96573726,-30.26073575,-30.54760799,-30.82735173,-31.09875586,-31.36188314,-31.61564171,-31.8592911,-32.09377885,-32.32052313,-32.54015146,-32.75422005,-32.96420355,-33.1702965,-33.37240476,-33.56848265,-33.75591346,-33.93321627,-34.09948119,-34.25417483,-34.39768625,-34.53148383,-34.65849803,-34.78300219,-34.90680981,-35.02957577,-35.14997602,-35.26690614,-35.38094344,-35.49168632,-35.59906574,-35.70373433,-35.80562932,-35.9034957,-35.99595923,-36.08268104,-36.16401254`;
	
	var RC = `1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84`;
	
    viewer.addModelsAsFrames(xyz, "xyz");
	let set = {
    interval: 50,
    animation: 'forward',
	}
    viewer.setStyle({}, {
    stick: {radius: 0.15, colorscheme: "Jmol"},
    sphere: {scale: 0.25, colorscheme: "Jmol"}
});

    viewer.zoomTo();
    viewer.zoom(1.0);
	viewer.center({serial: 0});
    viewer.setBackgroundColor('#f9f9f9');
    viewer.rotate(-180, {vx: 1, vy: 0, vz: 0});
	viewer.rotate(180, {vx: 0, vy: 1, vz: 0});
    viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
    viewer.render();
	$("#D0417").css("position", "relative");
	
	var energyValues = energy.split(',');
	var RCValues = RC.split(',');
	$('#D0417_slider').attr('max', energyValues.length -1);

    function updateFrameAndGraph(sliderValue) {
		var rcValue = RCValues[sliderValue];
        viewer.setFrame(sliderValue);
		viewer.center({serial: 0});
        viewer.render();
    }

	function updateBondOrder(d,e,n){var r=d-1,o=e-1,O=viewer.getModel().atoms,a=O[r],b=O[o],t=a.bonds.indexOf(o);-1!==t&&(a.bondOrder[t]=n);var _=b.bonds.indexOf(r);-1!==_&&(b.bondOrder[_]=n)}

function addBondBetweenAtoms(d,n){var s=d-1,e=n-1,o=viewer.getModel().atoms,r=o[s],u=o[e];r.bonds.includes(e)||r.bonds.push(e),u.bonds.includes(s)||u.bonds.push(s),r.bondOrder.push(1),u.bondOrder.push(1),viewer.render()}
let totalFrames = viewer.getModel().getNumFrames(); 


for (let i = 0; i < totalFrames; i++) {
  viewer.setFrame(i); // Set the current frame

if (i === 6 || i === 7 || i === 8) {
    addBondBetweenAtoms(3, 14);
} else if (i > 26) {
    updateBondOrder(1, 3, 2);

  }
}

updateFrameAndGraph("0");

$('#D0417_slider').on('input', function() {

    var sliderIndex = parseInt(this.value);
	console.log(sliderIndex);
    if (sliderIndex >= 0 && sliderIndex < RCValues.length) {
        updateFrameAndGraph(sliderIndex); // Pass index to the function
    } else {
        console.error("Slider value out of bounds");
    }
});
  
  });
  

})();
</script>

Copyright © 2024 Dennis Svatunek.