Difference between revisions of "Statistical Thermodynamics and Transport Phenomena"

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(Replaced content with "Here you will find useful jupyter notebooks on this subject. You can run the notebooks at the following URLs: [https://mybinder.org/v2/gh/emartineznunez/QF_IV/master Ju...")
(Tag: Replaced)
 
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[https://mybinder.org/v2/gh/emartineznunez/QF_IV/master Jupyter Notebook ]
 
[https://mybinder.org/v2/gh/emartineznunez/QF_IV/master Jupyter Notebook ]
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<html lang="en">
 
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  <head>
 
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      <meta charset="utf-8">
 
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      <title>Reaction network visualization</title>
 
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        <script type="text/javascript" src="https://cdn.bokeh.org/bokeh/release/bokeh-2.3.3.min.js" integrity="sha384-dM3QQsP+wXdHg42wTqW85BjZQdLNNIXqlPw/BgKoExPmTG7ZLML4EGqLMfqHT6ON" crossorigin="anonymous"></script>
 
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        <script type="text/javascript" src="https://cdn.bokeh.org/bokeh/release/bokeh-widgets-2.3.3.min.js" integrity="sha384-3QTqdz9LyAm2i0sG5XTePsHec3UHWwVsrOL68SYRoAXsafvfAyqtQ+h440+qIBhS" crossorigin="anonymous"></script>
 
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        <script type="text/javascript">
 
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            Bokeh.set_log_level("info");
 
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        </script>
 
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        <script type="text/javascript">
 
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            (function(root, factory) {
 
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                    factory(root["Bokeh"]);
 
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                })(this, function(Bokeh) {
 
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                  var define;
 
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                  return (function outer(modules, entry) {
 
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                  if (Bokeh != null) {
 
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                    return Bokeh.register_plugin(modules, entry);
 
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                  } else {
 
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                    throw new Error("Cannot find Bokeh. You have to load it prior to loading plugins.");
 
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                })
 
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                ({
 
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                  "custom/main": function(require, module, exports) {
 
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                    var models = {
 
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                      "JSMol": require("custom/jsmol_bokeh_extension.jsmol.js_mol").JSMol
 
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                    require("base").register_models(models);
 
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                    module.exports = models;
 
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                  },
 
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                  "custom/jsmol_bokeh_extension.jsmol.js_mol": function(require, module, exports) {
 
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                "use strict";
 
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                var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
 
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                    if (k2 === undefined) k2 = k;
 
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                    Object.defineProperty(o, k2, { enumerable: true, get: function() { return m[k]; } });
 
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                }) : (function(o, m, k, k2) {
 
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                    if (k2 === undefined) k2 = k;
 
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                    o[k2] = m[k];
 
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                }));
 
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                var __setModuleDefault = (this && this.__setModuleDefault) || (Object.create ? (function(o, v) {
 
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                    Object.defineProperty(o, "default", { enumerable: true, value: v });
 
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                }) : function(o, v) {
 
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                    o["default"] = v;
 
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                });
 
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                var __importStar = (this && this.__importStar) || function (mod) {
 
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                    if (mod && mod.__esModule) return mod;
 
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                    var result = {};
 
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                    if (mod != null) for (var k in mod) if (k !== "default" && Object.prototype.hasOwnProperty.call(mod, k)) __createBinding(result, mod, k);
 
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                    __setModuleDefault(result, mod);
 
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                    return result;
 
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                };
 
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                Object.defineProperty(exports, "__esModule", { value: true });
 
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                exports.JSMol = exports.JSMolView = void 0;
 
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                // These "require" lines are similar to python "import" statements
 
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                const layout_dom_1 = require("models/layouts/layout_dom");
 
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                const layout_1 = require("core/layout");
 
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                const p = __importStar(require("core/properties"));
 
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                // This defines some default options for JSmol
 
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                // See https://gist.github.com/jhjensen2/4701339 for more details.
 
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                const INFO = {
 
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                    height: "100%",
 
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                    width: "100%",
 
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                    serverURL: "https://chemapps.stolaf.edu/jmol/jsmol/php/jsmol.php",
 
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                    use: "HTML5",
 
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                    j2sPath: "https://chemapps.stolaf.edu/jmol/jsmol/j2s",
 
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                    script: "background black;load https://dev-www.materialscloud.org/cofs/api/v2/cifs/febd2d02-5690-4a07-9013-505c9a06bc5b/content/download",
 
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                };
 
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                // To create custom model extensions that will render on to the HTML canvas
 
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                // or into the DOM, we must create a View subclass for the model.
 
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                //
 
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                // In this case we will subclass from the existing BokehJS ``LayoutDOMView``
 
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                class JSMolView extends layout_dom_1.LayoutDOMView {
 
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                    initialize() {
 
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                        super.initialize();
 
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                        var url = this.model.js_url;
 
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                        if (!url) {
 
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                            url = "https://chemapps.stolaf.edu/jmol/jsmol/JSmol.min.js";
 
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                        const script = document.createElement('script');
 
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                        script.src = url;
 
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                        script.async = false;
 
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                        script.onload = () => this._init();
 
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                        //script.onreadystatechange = (script.onload = () => this._init())
 
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                        //script.onreadystatechange = script.onload
 
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                        document.querySelector("head").appendChild(script);
 
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                    }
 
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                    _init() {
 
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                        // Create a new Jmol applet using the JSmol.js API. This assumes JSmol.js
 
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                        // has already been loaded.
 
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                        // Models will be able to specify and load external scripts automatically.
 
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                        //
 
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                        // BokehJS Views create <div> elements by default, accessible as this.el.
 
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                        // if no info dict provided, use reasonable default
 
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                        if (!this.model.info) {
 
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                            this.model.info = INFO;
 
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                        }
 
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                        // disable usage tracker - this conflicts with cross-site-scripting policies when served over https
 
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                        delete Jmol._tracker;
 
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                        // returns html + assigns applet object to "jmolApplet0" variable
 
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                        var html = Jmol.getAppletHtml("jmolApplet0", this.model.info);
 
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                        this._applet = jmolApplet0;
 
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                        this.el.innerHTML = html;
 
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                        // avoid creating a "deferred" applet
 
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                        // https://sourceforge.net/p/jsmol/discussion/general/thread/48083aa7///10a6/bc1c
 
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                        this._applet._cover(false);
 
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                        // Set a listener so that when the Bokeh script input changes it is executed
 
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                        this.connect(this.model.script_source.properties.data.change, () => {
 
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                            console.log("Script source changed");
 
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                            Jmol.script(this._applet, this.model.script_source.get_column('script')[0]);
 
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                    get child_models() {
 
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                        return [];
 
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                    _update_layout() {
 
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                        this.layout = new layout_1.LayoutItem();
 
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                        this.layout.set_sizing(this.box_sizing());
 
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                    }
 
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                }
 
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                exports.JSMolView = JSMolView;
 
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                JSMolView.__name__ = "JSMolView";
 
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                class JSMol extends layout_dom_1.LayoutDOM {
 
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                    constructor(attrs) {
 
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                        super(attrs);
 
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                    }
 
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                    static initClass() {
 
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                        // The ``type`` class attribute should generally match exactly the name
 
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                        // of the corresponding Python class.
 
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                        this.prototype.type = "JSMol";
 
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                        // This is usually boilerplate. In some cases there may not be a view.
 
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                        this.prototype.default_view = JSMolView;
 
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                        // The define block adds corresponding "properties" to the JS model. These
 
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                        // should basically line up 1-1 with the Python model class. Most property
 
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                        // types have counterparts, e.g. ``bokeh.core.properties.String`` will be
 
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                        // ``p.String`` in the JS implementation. Where the JS type system is not yet
 
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                        // as rich, you can use ``p.Any`` as a "wildcard" property type.
 
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                        this.define({
 
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                            script_source: [p.Instance],
 
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                            info: [p.Any],
 
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                        });
 
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                    }
 
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                }
 
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                exports.JSMol = JSMol;
 
−
                JSMol.__name__ = "JSMol";
 
−
                JSMol.initClass();
 
−
                //# sourceMappingURL=jsmol.py:JSMol.js.map
 
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show ENERGY labels for the profile\n\t// prof - bokeh profile for figures, state - counter for the inner state\n\tstate[0] = !state[0]\n\tvar Nlines = prof.renderers.length/2\n\tfor (let i = 0 ; i &lt; Nlines ; i++){\n\t\t// show or hide for ODD ii values (energy label) AND only for visible renderers\n\t\tvar jj = 2*i + 1\n\t\tif (prof.renderers[jj-1].visible == true){\n\t\t\tprof.center[jj+2].visible = state[0]\n\t\t} \n\t}\n\t"},"id":"1261","type":"CustomJS"},{"attributes":{},"id":"1313","type":"UnionRenderers"},{"attributes":{"children":[{"id":"1126"}]},"id":"1157","type":"Row"},{"attributes":{"data":{"form":["CH2N + CH2O","CH2N + CH2O",null,null,null,null,null,null,null,null,null,null,null,null,"H + C2H3NO","H + C2H3NO"],"lab":["PR156","PR156","MIN82","MIN82","TS233","TS233","MIN50","MIN50","TS138","TS138","MIN39","MIN39","TS87","TS87","PR9","PR9"],"x":{"__ndarray__":"AAAAAAAAAAAAAAAAAADwPwAAAAAAAABAAAAAAAAACEAAAAAAAAAQQAAAAAAAABRAAAAAAAAAGEAAAAAAAAAcQAAAAAAAACBAAAAAAAAAIkAAAAAAAAAkQAAAAAAAACZAAAAAAAAAKEAAAAAAAAAqQAAAAAAAACxAAAAAAAAALkA=","dtype":"float64","order":"little","shape":[16]},"y":[44.98843404115178,44.98843404115178,37.192227805178845,37.192227805178845,85.04921675512742,85.04921675512742,13.205727827706141,13.205727827706141,48.8757388858794,48.8757388858794,4.512507489416748,4.512507489416748,36.26513437794347,36.26513437794347,28.89100169511221,28.89100169511221]},"selected":{"id":"1324"},"selection_policy":{"id":"1323"}},"id":"1193","type":"ColumnDataSource"},{"attributes":{},"id":"1314","type":"Selection"},{"attributes":{"children":[{"id":"1156"},{"id":"1157"},{"id":"1161"},{"id":"1160"}],"width":600},"id":"1158","type":"Column"},{"attributes":{"name":"ENERGYLABELS","source":{"id":"1251"},"text":{"field":"elab"},"text_font_size":{"value":"1.4vh"},"visible":false,"x":{"field":"x"},"x_offset":{"value":-1},"y":{"field":"y"},"y_offset":{"value":-20}},"id":"1252","type":"LabelSet"},{"attributes":{},"id":"1315","type":"UnionRenderers"},{"attributes":{},"id":"1162","type":"DataRange1d"},{"attributes":{"callback":{"id":"1261"},"description":"Show energy labels","icon":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAAgAAAAICAIAAABLbSncAAAAKklEQVR4nGP8//8/AzbAwsDAcPLkSTRRc3NzFjgLTY4JqzlQozBNo65RAAfvDWESs4jlAAAAAElFTkSuQmCC"},"id":"1262","type":"CustomAction"},{"attributes":{"args":{"graph":{"id":"1033"},"prof":{"id":"1161"}},"code":"\n\t\t// graph - bokeh graph for the network view, use to fetch node and edge renderers\n\t\t// prof - bokeh figure for the profiles\n\t\tvar nrend = graph.node_renderer.data_source\n\t\tvar erend = graph.edge_renderer.data_source\n\t\tvar ninds = nrend.selected.indices\n\t\tvar einds = erend.selected.indices\n\t\tif (ninds.length) {\n\t\t\tvar rend = nrend\n\t\t} else if (einds.length) {\n\t\t\tvar rend = erend\n\t\t} else {\n\t\t\tvar rend = null\n\t\t\t// make everything visible\n\t\t\tfor (let [index,line] of prof.renderers.entries()){\n\t\t\t\tprof.renderers[index].visible = true\n\t\t\t\t// only EVEN entries for center\n\t\t\t\tif (index % 2 == 0){\n\t\t\t\t\tprof.center[index+2].visible = true\n\t\t\t\t}\n\t\t\t} \n\t\t\treturn true\n\t\t}\n\t\tvar ndx = rend.selected.indices[0]\n\t\tvar sel_spc = rend.data[\"name\"][ndx]\n\t\t// labels are stored in \"center\" property of the figure\n\t\t// and we have TWO renderers per entry: skeleton and rectangle\n\t\tvar Nlines = prof.renderers.length/2\n\t\tfor (let i = 0 ; i &lt; Nlines ; i++){\n\t\t\tconst index = 2*i\n\t\t\tvar current_data = prof.renderers[index].data_source\n\t\t\tvar labels = current_data.data[\"lab\"]\n\t\t\t// use ! to negate inclusion\n\t\t\tif (!labels.includes(sel_spc)){\n\t\t\t\tprof.renderers[index].visible = false\n\t\t\t\tprof.renderers[index+1].visible = false\n\t\t\t\t// labels are also duplicated: first tag, then energy.\n\t\t\t\tprof.center[index+2].visible = false\n\t\t\t\tprof.center[index+3].visible = false\n\t\t\t} 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data 'model FRQS'\n8\nfrq = 91.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 -0.490000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.220000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.100000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 -0.110000\nH -1.646776 0.017845 0.894251 0 -0.420000 -0.080000 -0.390000\nH -1.646776 0.017845 -0.894251 0 0.420000 0.080000 -0.390000\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 -0.030000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 -0.110000\n8\nfrq = 339.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.500000 -0.400000 0.000000\nC 0.000000 0.980061 0.000000 0 -0.080000 0.040000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.300000 0.270000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.160000 -0.290000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.100000 -0.100000 0.010000\nH -1.646776 0.017845 -0.894251 0 -0.100000 -0.100000 -0.010000\nH 1.940730 1.396880 0.000000 0 0.050000 -0.500000 0.000000\nC -1.033958 -0.195027 0.000000 0 -0.070000 0.040000 0.000000\n8\nfrq = 537.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.609998 -0.210000 0.000000\nC 0.000000 0.980061 0.000000 0 0.020000 0.420000 0.000000\nO -0.347780 -1.309309 0.000000 0 -0.040000 -0.170000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.090000 -0.030000 0.000000\nH -1.646776 0.017845 0.894251 0 0.210000 -0.060000 0.030000\nH -1.646776 0.017845 -0.894251 0 0.210000 -0.060000 -0.030000\nH 1.940730 1.396880 0.000000 0 0.300000 -0.400000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.140000 -0.090000 0.000000\n8\nfrq = 684.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 0.520000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.020000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 -0.030000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 0.010000\nH -1.646776 0.017845 0.894251 0 -0.230000 -0.140000 -0.100000\nH -1.646776 0.017845 -0.894251 0 0.230000 0.140000 -0.100000\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 -0.749998\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.040000\n8\nfrq = 705.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.020000 -0.020000 0.000000\nC 0.000000 0.980061 0.000000 0 0.210000 0.180000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.110000 0.000000\nN 1.251986 0.661432 0.000000 0 0.220000 0.080000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.320000 -0.290000 0.080000\nH -1.646776 0.017845 -0.894251 0 -0.320000 -0.290000 -0.080000\nH 1.940730 1.396880 0.000000 0 0.360000 -0.040000 0.000000\nC -1.033958 -0.195027 0.000000 0 -0.450000 -0.360000 0.000000\n8\nfrq = 781.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 0.770001\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.040000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 -0.010000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 -0.140000\nH -1.646776 0.017845 0.894251 0 -0.080000 -0.050000 -0.030000\nH -1.646776 0.017845 -0.894251 0 0.080000 0.050000 -0.030000\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 0.609998\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.020000\n8\nfrq = 974.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 0.310000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.150000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.050000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 -0.030000\nH -1.646776 0.017845 0.894251 0 0.550000 0.190000 0.160000\nH -1.646776 0.017845 -0.894251 0 -0.550000 -0.190000 0.160000\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 -0.350000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 -0.200000\n8\nfrq = 1118.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.770001 0.150000 0.000000\nC 0.000000 0.980061 0.000000 0 0.000000 0.140000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.010000 -0.020000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.010000 -0.130000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.020000 -0.150000 0.030000\nH -1.646776 0.017845 -0.894251 0 -0.020000 -0.150000 -0.030000\nH 1.940730 1.396880 0.000000 0 -0.450000 0.300000 0.000000\nC -1.033958 -0.195027 0.000000 0 -0.020000 0.020000 0.000000\n8\nfrq = 1196.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.110000 0.030000 0.000000\nC 0.000000 0.980061 0.000000 0 0.010000 -0.010000 0.000000\nO -0.347780 -1.309309 0.000000 0 -0.060000 0.130000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.060000 -0.030000 0.000000\nH -1.646776 0.017845 0.894251 0 0.440000 0.450000 0.120000\nH -1.646776 0.017845 -0.894251 0 0.440000 0.450000 -0.120000\nH 1.940730 1.396880 0.000000 0 -0.240000 0.150000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.070000 -0.220000 0.000000\n8\nfrq = 1247.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 -0.030000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 -0.030000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.050000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 0.000000\nH -1.646776 0.017845 0.894251 0 0.090000 -0.679998 0.140000\nH -1.646776 0.017845 -0.894251 0 -0.090000 0.679998 0.140000\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 0.050000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 -0.070000\n8\nfrq = 1305.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.020000 -0.010000 0.000000\nC 0.000000 0.980061 0.000000 0 -0.010000 -0.020000 0.000000\nO -0.347780 -1.309309 0.000000 0 -0.120000 0.140000 0.000000\nN 1.251986 0.661432 0.000000 0 0.010000 0.010000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.050000 -0.679998 0.010000\nH -1.646776 0.017845 -0.894251 0 -0.050000 -0.679998 -0.010000\nH 1.940730 1.396880 0.000000 0 0.050000 -0.030000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.170000 -0.050000 0.000000\n8\nfrq = 1469.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.510000 -0.120000 0.000000\nC 0.000000 0.980061 0.000000 0 0.260000 -0.030000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 -0.020000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.130000 0.020000 0.000000\nH -1.646776 0.017845 0.894251 0 0.020000 -0.160000 0.060000\nH -1.646776 0.017845 -0.894251 0 0.020000 -0.160000 -0.060000\nH 1.940730 1.396880 0.000000 0 -0.609998 0.460000 0.000000\nC -1.033958 -0.195027 0.000000 0 -0.030000 0.040000 0.000000\n8\nfrq = 1481.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.020000 0.020000 0.000000\nC 0.000000 0.980061 0.000000 0 -0.030000 -0.020000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.010000 -0.020000 0.000000\nN 1.251986 0.661432 0.000000 0 0.010000 0.010000 0.000000\nH -1.646776 0.017845 0.894251 0 0.500000 -0.220000 0.430000\nH -1.646776 0.017845 -0.894251 0 0.500000 -0.220000 -0.430000\nH 1.940730 1.396880 0.000000 0 0.120000 -0.080000 0.000000\nC -1.033958 -0.195027 0.000000 0 -0.090000 0.070000 0.000000\n8\nfrq = 1651.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.579999 0.310000 0.000000\nC 0.000000 0.980061 0.000000 0 0.150000 -0.030000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.200000 0.050000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.040000 -0.020000 -0.030000\nH -1.646776 0.017845 -0.894251 0 -0.040000 -0.020000 0.030000\nH 1.940730 1.396880 0.000000 0 0.450000 -0.539999 0.000000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.000000\n8\nfrq = 2922.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.010000 0.000000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.000000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 0.000000\nH -1.646776 0.017845 0.894251 0 -0.370000 0.120000 0.590001\nH -1.646776 0.017845 -0.894251 0 -0.370000 0.120000 -0.590001\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.060000 -0.010000 0.000000\n8\nfrq = 2945.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 0.000000 0.000000 0.000000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.000000\nN 1.251986 0.661432 0.000000 0 0.000000 0.000000 0.000000\nH -1.646776 0.017845 0.894251 0 0.400000 -0.120000 -0.560002\nH -1.646776 0.017845 -0.894251 0 -0.400000 0.120000 -0.560002\nH 1.940730 1.396880 0.000000 0 0.000000 0.000000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.090000\n8\nfrq = 3527.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.280000 0.829999 0.000000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.000000\nN 1.251986 0.661432 0.000000 0 0.040000 -0.030000 0.000000\nH -1.646776 0.017845 0.894251 0 0.000000 0.000000 0.000000\nH -1.646776 0.017845 -0.894251 0 0.000000 0.000000 0.000000\nH 1.940730 1.396880 0.000000 0 -0.330000 -0.350000 0.000000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.000000\n8\nfrq = 3661.00 cm-1 \nH 1.574909 -0.298325 0.000000 0 -0.160000 0.440000 0.000000\nC 0.000000 0.980061 0.000000 0 0.000000 0.000000 0.000000\nO -0.347780 -1.309309 0.000000 0 0.000000 0.000000 0.000000\nN 1.251986 0.661432 0.000000 0 -0.030000 -0.080000 0.000000\nH -1.646776 0.017845 0.894251 0 0.000000 0.000000 0.000000\nH -1.646776 0.017845 -0.894251 0 0.000000 0.000000 0.000000\nH 1.940730 1.396880 0.000000 0 0.600002 0.649999 0.000000\nC -1.033958 -0.195027 0.000000 0 0.000000 0.000000 0.000000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = 75.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.030000 -0.050000 0.080000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.010000 0.140000\nC 0.712838 0.627316 0.017415 0 0.000000 0.020000 -0.090000\nO 1.326091 -0.636605 -0.028159 0 -0.020000 -0.010000 0.100000\nN -1.491059 -0.419700 0.006839 0 0.040000 -0.020000 -0.070000\nH 1.063092 1.226309 -0.826787 0 -0.180000 -0.100000 -0.260000\nH 0.991126 1.167171 0.930303 0 0.200000 0.150000 -0.230000\nH 0.651326 -1.297578 0.138138 0 -0.240000 -0.020000 -0.810001\n8\nfrq = 245.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.220000 0.370000 0.060000\nC -0.775791 0.580189 -0.025063 0 -0.010000 -0.080000 0.180000\nC 0.712838 0.627316 0.017415 0 -0.020000 -0.070000 -0.060000\nO 1.326091 -0.636605 -0.028159 0 0.230000 0.030000 0.010000\nN -1.491059 -0.419700 0.006839 0 -0.250000 0.080000 -0.120000\nH 1.063092 1.226309 -0.826787 0 -0.260000 -0.170000 -0.230000\nH 0.991126 1.167171 0.930303 0 0.130000 0.130000 -0.220000\nH 0.651326 -1.297578 0.138138 0 0.460000 -0.100000 0.410000\n8\nfrq = 278.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.100000 -0.150000 0.040000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.050000 0.160000\nC 0.712838 0.627316 0.017415 0 0.010000 0.030000 -0.030000\nO 1.326091 -0.636605 -0.028159 0 -0.120000 -0.020000 -0.030000\nN -1.491059 -0.419700 0.006839 0 0.110000 -0.040000 -0.120000\nH 1.063092 1.226309 -0.826787 0 -0.090000 -0.120000 -0.180000\nH 0.991126 1.167171 0.930303 0 0.200000 0.150000 -0.160000\nH 0.651326 -1.297578 0.138138 0 -0.030000 0.100000 0.859998\n8\nfrq = 644.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.000000 -0.330000 0.820002\nC -0.775791 0.580189 -0.025063 0 -0.110000 0.130000 -0.010000\nC 0.712838 0.627316 0.017415 0 -0.060000 -0.070000 -0.030000\nO 1.326091 -0.636605 -0.028159 0 0.070000 -0.040000 0.020000\nN -1.491059 -0.419700 0.006839 0 0.060000 0.030000 -0.060000\nH 1.063092 1.226309 -0.826787 0 0.140000 0.020000 0.120000\nH 0.991126 1.167171 0.930303 0 -0.230000 -0.180000 0.090000\nH 0.651326 -1.297578 0.138138 0 0.140000 -0.110000 0.000000\n8\nfrq = 654.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.030000 0.430000 0.780002\nC -0.775791 0.580189 -0.025063 0 0.110000 -0.140000 -0.020000\nC 0.712838 0.627316 0.017415 0 0.060000 0.070000 -0.020000\nO 1.326091 -0.636605 -0.028159 0 -0.070000 0.040000 0.010000\nN -1.491059 -0.419700 0.006839 0 -0.050000 -0.040000 -0.060000\nH 1.063092 1.226309 -0.826787 0 0.190000 0.160000 0.100000\nH 0.991126 1.167171 0.930303 0 -0.140000 -0.020000 0.100000\nH 0.651326 -1.297578 0.138138 0 -0.160000 0.130000 0.030000\n8\nfrq = 882.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.200000 -0.539999 0.040000\nC -0.775791 0.580189 -0.025063 0 -0.210000 0.030000 -0.010000\nC 0.712838 0.627316 0.017415 0 0.310000 0.150000 0.010000\nO 1.326091 -0.636605 -0.028159 0 0.040000 -0.060000 0.000000\nN -1.491059 -0.419700 0.006839 0 -0.160000 -0.070000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.400000 0.070000 -0.010000\nH 0.991126 1.167171 0.930303 0 0.390000 0.040000 0.050000\nH 0.651326 -1.297578 0.138138 0 -0.270000 0.250000 0.020000\n8\nfrq = 994.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.010000 -0.030000 0.400000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.000000 -0.120000\nC 0.712838 0.627316 0.017415 0 0.000000 -0.010000 0.200000\nO 1.326091 -0.636605 -0.028159 0 -0.010000 0.010000 -0.040000\nN -1.491059 -0.419700 0.006839 0 0.000000 0.000000 -0.020000\nH 1.063092 1.226309 -0.826787 0 -0.410000 -0.380000 -0.250000\nH 0.991126 1.167171 0.930303 0 0.450000 0.390000 -0.190000\nH 0.651326 -1.297578 0.138138 0 0.060000 -0.080000 -0.090000\n8\nfrq = 1062.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.130000 0.939999 -0.020000\nC -0.775791 0.580189 -0.025063 0 -0.120000 0.070000 -0.010000\nC 0.712838 0.627316 0.017415 0 -0.060000 0.160000 0.010000\nO 1.326091 -0.636605 -0.028159 0 0.070000 -0.140000 -0.010000\nN -1.491059 -0.419700 0.006839 0 0.060000 -0.110000 0.010000\nH 1.063092 1.226309 -0.826787 0 0.000000 0.060000 -0.020000\nH 0.991126 1.167171 0.930303 0 0.040000 0.070000 0.010000\nH 0.651326 -1.297578 0.138138 0 -0.010000 -0.060000 0.000000\n8\nfrq = 1106.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.070000 -0.630001 0.050000\nC -0.775791 0.580189 -0.025063 0 0.130000 -0.090000 0.000000\nC 0.712838 0.627316 0.017415 0 -0.140000 0.210000 0.010000\nO 1.326091 -0.636605 -0.028159 0 0.080000 -0.190000 -0.010000\nN -1.491059 -0.419700 0.006839 0 -0.020000 0.100000 -0.010000\nH 1.063092 1.226309 -0.826787 0 -0.350000 0.290000 -0.010000\nH 0.991126 1.167171 0.930303 0 -0.260000 0.240000 0.030000\nH 0.651326 -1.297578 0.138138 0 -0.290000 0.200000 0.080000\n8\nfrq = 1266.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.010000 -0.080000 -0.050000\nC -0.775791 0.580189 -0.025063 0 0.020000 -0.010000 0.040000\nC 0.712838 0.627316 0.017415 0 -0.020000 0.050000 0.020000\nO 1.326091 -0.636605 -0.028159 0 -0.020000 -0.010000 -0.030000\nN -1.491059 -0.419700 0.006839 0 -0.010000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.600002 -0.430000 -0.050000\nH 0.991126 1.167171 0.930303 0 -0.350000 0.410000 -0.070000\nH 0.651326 -1.297578 0.138138 0 0.230000 -0.270000 -0.110000\n8\nfrq = 1310.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.030000 0.140000 -0.030000\nC -0.775791 0.580189 -0.025063 0 -0.030000 0.030000 0.020000\nC 0.712838 0.627316 0.017415 0 0.060000 -0.100000 0.030000\nO 1.326091 -0.636605 -0.028159 0 0.040000 0.010000 -0.030000\nN -1.491059 -0.419700 0.006839 0 0.010000 -0.010000 0.000000\nH 1.063092 1.226309 -0.826787 0 -0.150000 -0.100000 -0.060000\nH 0.991126 1.167171 0.930303 0 -0.600002 0.380000 -0.040000\nH 0.651326 -1.297578 0.138138 0 -0.440000 0.480000 0.020000\n8\nfrq = 1428.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.000000 0.000000 0.000000\nC -0.775791 0.580189 -0.025063 0 -0.020000 0.010000 0.000000\nC 0.712838 0.627316 0.017415 0 0.130000 0.020000 -0.010000\nO 1.326091 -0.636605 -0.028159 0 -0.050000 -0.020000 0.010000\nN -1.491059 -0.419700 0.006839 0 0.000000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 -0.500000 0.320000 -0.070000\nH 0.991126 1.167171 0.930303 0 -0.430000 0.180000 0.080000\nH 0.651326 -1.297578 0.138138 0 0.400000 -0.480000 -0.030000\n8\nfrq = 1488.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.010000 0.000000 0.000000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.010000 0.000000\nC 0.712838 0.627316 0.017415 0 -0.020000 -0.070000 0.000000\nO 1.326091 -0.636605 -0.028159 0 0.000000 -0.010000 0.000000\nN -1.491059 -0.419700 0.006839 0 -0.010000 -0.010000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.170000 0.520000 0.460000\nH 0.991126 1.167171 0.930303 0 0.230000 0.520000 -0.400000\nH 0.651326 -1.297578 0.138138 0 0.030000 -0.040000 0.000000\n8\nfrq = 1856.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.360000 -0.250000 0.000000\nC -0.775791 0.580189 -0.025063 0 0.450000 0.529997 -0.020000\nC 0.712838 0.627316 0.017415 0 -0.060000 -0.010000 0.000000\nO 1.326091 -0.636605 -0.028159 0 0.010000 0.000000 0.000000\nN -1.491059 -0.419700 0.006839 0 -0.300000 -0.420000 0.010000\nH 1.063092 1.226309 -0.826787 0 -0.150000 -0.050000 -0.090000\nH 0.991126 1.167171 0.930303 0 -0.130000 -0.060000 0.070000\nH 0.651326 -1.297578 0.138138 0 0.010000 -0.010000 0.010000\n8\nfrq = 3028.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.010000 0.000000 0.000000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.000000 0.000000\nC 0.712838 0.627316 0.017415 0 0.030000 0.050000 0.050000\nO 1.326091 -0.636605 -0.028159 0 0.000000 0.000000 0.000000\nN -1.491059 -0.419700 0.006839 0 0.000000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 -0.080000 -0.140000 0.240000\nH 0.991126 1.167171 0.930303 0 -0.250000 -0.450000 -0.800000\nH 0.651326 -1.297578 0.138138 0 0.010000 0.010000 0.000000\n8\nfrq = 3082.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.000000 0.000000 0.000000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.000000 0.000000\nC 0.712838 0.627316 0.017415 0 -0.020000 -0.030000 0.080000\nO 1.326091 -0.636605 -0.028159 0 0.000000 0.000000 0.000000\nN -1.491059 -0.419700 0.006839 0 0.000000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.320000 0.520000 -0.740001\nH 0.991126 1.167171 0.930303 0 -0.090000 -0.140000 -0.220000\nH 0.651326 -1.297578 0.138138 0 -0.010000 0.000000 0.010000\n8\nfrq = 3538.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 0.990001 -0.080000 0.020000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.010000 0.000000\nC 0.712838 0.627316 0.017415 0 0.000000 0.000000 0.000000\nO 1.326091 -0.636605 -0.028159 0 0.000000 0.000000 0.000000\nN -1.491059 -0.419700 0.006839 0 -0.070000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.000000 0.000000 0.000000\nH 0.991126 1.167171 0.930303 0 0.000000 0.000000 0.000000\nH 0.651326 -1.297578 0.138138 0 0.000000 -0.010000 0.000000\n8\nfrq = 3875.00 cm-1 \nH -2.499136 -0.310197 -0.018365 0 -0.010000 0.000000 0.000000\nC -0.775791 0.580189 -0.025063 0 0.000000 0.000000 0.000000\nC 0.712838 0.627316 0.017415 0 0.000000 0.000000 0.000000\nO 1.326091 -0.636605 -0.028159 0 0.040000 0.040000 -0.010000\nN -1.491059 -0.419700 0.006839 0 0.000000 0.000000 0.000000\nH 1.063092 1.226309 -0.826787 0 0.000000 -0.010000 0.010000\nH 0.991126 1.167171 0.930303 0 0.000000 -0.010000 -0.010000\nH 0.651326 -1.297578 0.138138 0 -0.690000 -0.700001 0.170000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = 103.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.200000 0.430000 0.440000\nC 0.792494 -0.197978 0.338293 0 0.020000 0.150000 0.180000\nC -0.503176 0.562137 0.082812 0 -0.020000 0.070000 0.150000\nO -1.584900 -0.319544 -0.081102 0 0.120000 -0.060000 -0.140000\nN 1.822595 -0.044171 -0.329969 0 -0.160000 -0.160000 -0.170000\nH -0.725108 1.167663 0.961856 0 -0.220000 -0.100000 0.210000\nH -0.369115 1.228604 -0.771885 0 0.020000 0.200000 0.260000\nH -1.484391 -0.783306 -0.912153 0 0.370000 0.020000 -0.150000\n8\nfrq = 347.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.100000 0.150000 0.150000\nC 0.792494 -0.197978 0.338293 0 0.040000 0.020000 0.040000\nC -0.503176 0.562137 0.082812 0 0.000000 -0.040000 -0.020000\nO -1.584900 -0.319544 -0.081102 0 -0.010000 -0.030000 0.020000\nN 1.822595 -0.044171 -0.329969 0 0.020000 -0.010000 0.000000\nH -0.725108 1.167663 0.961856 0 0.010000 0.010000 -0.050000\nH -0.369115 1.228604 -0.771885 0 -0.010000 -0.070000 -0.050000\nH -1.484391 -0.783306 -0.912153 0 -0.550000 0.660000 -0.430000\n8\nfrq = 365.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.500000 -0.160000 -0.420000\nC 0.792494 -0.197978 0.338293 0 -0.130000 0.110000 -0.180000\nC -0.503176 0.562137 0.082812 0 -0.090000 0.200000 0.010000\nO -1.584900 -0.319544 -0.081102 0 0.160000 -0.130000 0.070000\nN 1.822595 -0.044171 -0.329969 0 0.080000 -0.150000 0.090000\nH -0.725108 1.167663 0.961856 0 -0.110000 0.030000 0.120000\nH -0.369115 1.228604 -0.771885 0 -0.340000 0.320000 0.070000\nH -1.484391 -0.783306 -0.912153 0 0.000000 0.280000 -0.170000\n8\nfrq = 450.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.280000 -0.420000 -0.160000\nC 0.792494 -0.197978 0.338293 0 -0.130000 -0.160000 0.100000\nC -0.503176 0.562137 0.082812 0 0.130000 0.060000 -0.070000\nO -1.584900 -0.319544 -0.081102 0 0.220000 -0.030000 0.050000\nN 1.822595 -0.044171 -0.329969 0 -0.260000 0.120000 -0.020000\nH -0.725108 1.167663 0.961856 0 0.080000 0.350000 -0.280000\nH -0.369115 1.228604 -0.771885 0 0.320000 -0.220000 -0.260000\nH -1.484391 -0.783306 -0.912153 0 -0.010000 0.260000 -0.140000\n8\nfrq = 790.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.030000 0.600002 0.470000\nC 0.792494 -0.197978 0.338293 0 -0.120000 -0.050000 -0.110000\nC -0.503176 0.562137 0.082812 0 0.070000 -0.050000 -0.050000\nO -1.584900 -0.319544 -0.081102 0 0.060000 0.020000 0.020000\nN 1.822595 -0.044171 -0.329969 0 -0.040000 0.030000 0.050000\nH -0.725108 1.167663 0.961856 0 0.300000 -0.360000 0.220000\nH -0.369115 1.228604 -0.771885 0 -0.080000 0.250000 0.160000\nH -1.484391 -0.783306 -0.912153 0 -0.040000 -0.030000 0.040000\n8\nfrq = 963.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.430000 -0.300000 -0.410000\nC 0.792494 -0.197978 0.338293 0 -0.020000 0.220000 0.070000\nC -0.503176 0.562137 0.082812 0 0.150000 -0.150000 -0.070000\nO -1.584900 -0.319544 -0.081102 0 -0.010000 0.020000 0.000000\nN 1.822595 -0.044171 -0.329969 0 -0.050000 -0.030000 -0.010000\nH -0.725108 1.167663 0.961856 0 0.110000 -0.450000 0.140000\nH -0.369115 1.228604 -0.771885 0 0.050000 0.180000 0.180000\nH -1.484391 -0.783306 -0.912153 0 -0.340000 -0.170000 0.070000\n8\nfrq = 1015.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.250000 0.120000 -0.140000\nC 0.792494 -0.197978 0.338293 0 -0.150000 0.140000 -0.140000\nC -0.503176 0.562137 0.082812 0 0.090000 -0.130000 0.170000\nO -1.584900 -0.319544 -0.081102 0 -0.020000 0.010000 -0.020000\nN 1.822595 -0.044171 -0.329969 0 0.000000 -0.030000 0.040000\nH -0.725108 1.167663 0.961856 0 0.130000 0.400000 -0.190000\nH -0.369115 1.228604 -0.771885 0 0.290000 -0.579999 -0.150000\nH -1.484391 -0.783306 -0.912153 0 0.290000 0.180000 -0.090000\n8\nfrq = 1098.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.470000 0.170000 0.150000\nC 0.792494 -0.197978 0.338293 0 0.010000 -0.030000 0.010000\nC -0.503176 0.562137 0.082812 0 0.320000 0.250000 0.040000\nO -1.584900 -0.319544 -0.081102 0 -0.280000 -0.230000 -0.030000\nN 1.822595 -0.044171 -0.329969 0 0.000000 0.030000 -0.020000\nH -0.725108 1.167663 0.961856 0 0.470000 0.180000 0.110000\nH -0.369115 1.228604 -0.771885 0 0.190000 0.220000 0.010000\nH -1.484391 -0.783306 -0.912153 0 0.230000 0.050000 -0.140000\n8\nfrq = 1179.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.620000 -0.090000 -0.090000\nC 0.792494 -0.197978 0.338293 0 -0.050000 0.000000 -0.030000\nC -0.503176 0.562137 0.082812 0 0.050000 0.070000 -0.010000\nO -1.584900 -0.319544 -0.081102 0 0.000000 -0.030000 0.000000\nN 1.822595 -0.044171 -0.329969 0 -0.010000 -0.020000 0.030000\nH -0.725108 1.167663 0.961856 0 -0.380000 -0.060000 -0.040000\nH -0.369115 1.228604 -0.771885 0 0.410000 0.190000 0.130000\nH -1.484391 -0.783306 -0.912153 0 -0.400000 -0.230000 0.070000\n8\nfrq = 1248.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.620000 -0.250000 -0.190000\nC 0.792494 -0.197978 0.338293 0 0.000000 0.030000 0.030000\nC -0.503176 0.562137 0.082812 0 -0.010000 0.010000 -0.070000\nO -1.584900 -0.319544 -0.081102 0 -0.020000 -0.010000 0.010000\nN 1.822595 -0.044171 -0.329969 0 -0.050000 -0.020000 0.040000\nH -0.725108 1.167663 0.961856 0 0.490000 -0.050000 0.100000\nH -0.369115 1.228604 -0.771885 0 -0.310000 0.120000 -0.040000\nH -1.484391 -0.783306 -0.912153 0 0.320000 0.180000 -0.060000\n8\nfrq = 1378.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.110000 -0.010000 0.010000\nC 0.792494 -0.197978 0.338293 0 -0.010000 -0.020000 0.000000\nC -0.503176 0.562137 0.082812 0 0.120000 0.010000 0.060000\nO -1.584900 -0.319544 -0.081102 0 0.010000 0.020000 -0.040000\nN 1.822595 -0.044171 -0.329969 0 -0.010000 0.000000 0.010000\nH -0.725108 1.167663 0.961856 0 -0.240000 0.140000 -0.110000\nH -0.369115 1.228604 -0.771885 0 -0.859998 -0.070000 -0.140000\nH -1.484391 -0.783306 -0.912153 0 -0.300000 -0.180000 0.040000\n8\nfrq = 1407.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.010000 -0.010000 -0.010000\nC 0.792494 -0.197978 0.338293 0 0.010000 0.010000 0.000000\nC -0.503176 0.562137 0.082812 0 -0.070000 0.040000 0.060000\nO -1.584900 -0.319544 -0.081102 0 0.040000 -0.020000 -0.060000\nN 1.822595 -0.044171 -0.329969 0 -0.010000 0.000000 0.000000\nH -0.725108 1.167663 0.961856 0 0.679998 0.190000 0.160000\nH -0.369115 1.228604 -0.771885 0 0.090000 -0.150000 -0.060000\nH -1.484391 -0.783306 -0.912153 0 -0.539999 -0.360000 0.080000\n8\nfrq = 1501.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.030000 0.000000 -0.010000\nC 0.792494 -0.197978 0.338293 0 0.010000 0.010000 -0.010000\nC -0.503176 0.562137 0.082812 0 0.010000 0.080000 0.000000\nO -1.584900 -0.319544 -0.081102 0 0.000000 0.010000 0.000000\nN 1.822595 -0.044171 -0.329969 0 -0.010000 0.000000 0.010000\nH -0.725108 1.167663 0.961856 0 -0.120000 -0.569998 0.400000\nH -0.369115 1.228604 -0.771885 0 0.040000 -0.539999 -0.450000\nH -1.484391 -0.783306 -0.912153 0 0.010000 0.020000 0.000000\n8\nfrq = 1752.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.180000 0.270000 -0.190000\nC 0.792494 -0.197978 0.338293 0 0.579999 0.050000 -0.350000\nC -0.503176 0.562137 0.082812 0 -0.010000 -0.010000 0.030000\nO -1.584900 -0.319544 -0.081102 0 -0.020000 0.000000 0.000000\nN 1.822595 -0.044171 -0.329969 0 -0.450000 -0.070000 0.290000\nH -0.725108 1.167663 0.961856 0 -0.190000 0.140000 -0.150000\nH -0.369115 1.228604 -0.771885 0 0.130000 0.040000 0.090000\nH -1.484391 -0.783306 -0.912153 0 0.040000 0.000000 0.000000\n8\nfrq = 3018.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 -0.030000 -0.660000 0.740001\nC 0.792494 -0.197978 0.338293 0 0.000000 0.050000 -0.060000\nC -0.503176 0.562137 0.082812 0 0.000000 0.000000 0.000000\nO -1.584900 -0.319544 -0.081102 0 0.000000 0.000000 0.000000\nN 1.822595 -0.044171 -0.329969 0 0.000000 0.000000 0.000000\nH -0.725108 1.167663 0.961856 0 0.000000 -0.020000 -0.020000\nH -0.369115 1.228604 -0.771885 0 0.010000 0.020000 -0.030000\nH -1.484391 -0.783306 -0.912153 0 0.000000 0.000000 0.000000\n8\nfrq = 3064.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.000000 0.010000 -0.010000\nC 0.792494 -0.197978 0.338293 0 0.000000 0.000000 0.000000\nC -0.503176 0.562137 0.082812 0 0.000000 -0.070000 0.020000\nO -1.584900 -0.319544 -0.081102 0 0.000000 0.000000 0.000000\nN 1.822595 -0.044171 -0.329969 0 0.000000 0.000000 0.000000\nH -0.725108 1.167663 0.961856 0 -0.110000 0.290000 0.440000\nH -0.369115 1.228604 -0.771885 0 0.100000 0.500000 -0.670002\nH -1.484391 -0.783306 -0.912153 0 0.000000 0.000000 0.000000\n8\nfrq = 3124.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.000000 0.030000 -0.030000\nC 0.792494 -0.197978 0.338293 0 0.000000 0.000000 0.000000\nC -0.503176 0.562137 0.082812 0 -0.020000 0.010000 0.090000\nO -1.584900 -0.319544 -0.081102 0 0.000000 0.000000 0.000000\nN 1.822595 -0.044171 -0.329969 0 0.000000 0.000000 0.000000\nH -0.725108 1.167663 0.961856 0 0.180000 -0.470000 -0.679998\nH -0.369115 1.228604 -0.771885 0 0.050000 0.320000 -0.410000\nH -1.484391 -0.783306 -0.912153 0 -0.010000 0.000000 0.010000\n8\nfrq = 3913.00 cm-1 \nH 0.763739 -0.932366 1.154153 0 0.000000 0.000000 0.000000\nC 0.792494 -0.197978 0.338293 0 0.000000 0.000000 0.000000\nC -0.503176 0.562137 0.082812 0 0.000000 0.000000 0.000000\nO -1.584900 -0.319544 -0.081102 0 0.000000 0.030000 0.050000\nN 1.822595 -0.044171 -0.329969 0 0.000000 0.000000 0.000000\nH -0.725108 1.167663 0.961856 0 0.000000 -0.010000 -0.010000\nH -0.369115 1.228604 -0.771885 0 0.000000 0.000000 0.000000\nH -1.484391 -0.783306 -0.912153 0 0.090000 -0.490000 -0.869999\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = 129.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 0.450000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 0.130000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 -0.060000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.070000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 -0.080000\nH -1.111255 1.126611 0.861777 0 -0.190000 0.350000 -0.390000\nH -1.111313 1.126786 -0.861625 0 0.190000 -0.350000 -0.390000\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 -0.380000\n8\nfrq = 290.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.230000 -0.010000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.020000 0.120000 0.000000\nC -0.733545 0.545844 0.000000 0 0.000000 0.130000 0.000000\nO -1.341785 -0.660482 0.000000 0 0.400000 -0.090000 0.000000\nN 1.499485 -0.507967 0.000000 0 -0.380000 -0.130000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.150000 0.000000 0.020000\nH -1.111313 1.126786 -0.861625 0 -0.150000 0.000000 -0.020000\nH 0.906273 -1.340494 0.000000 0 -0.719999 0.120000 0.000000\n8\nfrq = 498.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 -0.400000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 -0.030000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.230000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 -0.100000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 -0.010000\nH -1.111255 1.126611 0.861777 0 -0.170000 0.510000 -0.230000\nH -1.111313 1.126786 -0.861625 0 0.170000 -0.510000 -0.230000\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 0.290000\n8\nfrq = 733.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.230000 0.240000 0.000000\nC 0.781714 0.524585 0.000000 0 0.230000 0.240000 0.000000\nC -0.733545 0.545844 0.000000 0 0.190000 -0.190000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.200000 -0.080000 0.000000\nN 1.499485 -0.507967 0.000000 0 -0.130000 0.030000 0.000000\nH -1.111255 1.126611 0.861777 0 0.140000 -0.190000 -0.020000\nH -1.111313 1.126786 -0.861625 0 0.140000 -0.190000 0.020000\nH 0.906273 -1.340494 0.000000 0 -0.630001 0.380000 0.000000\n8\nfrq = 749.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 0.560002\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 -0.180000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.070000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 -0.020000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 0.110000\nH -1.111255 1.126611 0.861777 0 0.330000 0.240000 0.040000\nH -1.111313 1.126786 -0.861625 0 -0.330000 -0.240000 0.040000\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 -0.560002\n8\nfrq = 872.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.569998 -0.070000 0.000000\nC 0.781714 0.524585 0.000000 0 0.260000 0.080000 0.000000\nC -0.733545 0.545844 0.000000 0 -0.290000 0.170000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.050000 -0.100000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.120000 -0.090000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.470000 -0.050000 0.050000\nH -1.111313 1.126786 -0.861625 0 -0.470000 -0.050000 -0.050000\nH 0.906273 -1.340494 0.000000 0 -0.090000 0.040000 0.000000\n8\nfrq = 1102.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.080000 -0.070000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.050000 -0.020000 0.000000\nC -0.733545 0.545844 0.000000 0 0.100000 0.310000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.100000 -0.260000 0.000000\nN 1.499485 -0.507967 0.000000 0 -0.030000 0.030000 0.000000\nH -1.111255 1.126611 0.861777 0 0.550000 0.170000 0.210000\nH -1.111313 1.126786 -0.861625 0 0.550000 0.170000 -0.210000\nH 0.906273 -1.340494 0.000000 0 0.180000 -0.100000 0.000000\n8\nfrq = 1152.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 -0.080000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 -0.090000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.050000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.020000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 0.050000\nH -1.111255 1.126611 0.861777 0 -0.579999 -0.240000 -0.040000\nH -1.111313 1.126786 -0.861625 0 0.579999 0.240000 -0.040000\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 -0.440000\n8\nfrq = 1167.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 0.690000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 -0.090000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.020000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 -0.040000\nH -1.111255 1.126611 0.861777 0 -0.200000 -0.070000 -0.020000\nH -1.111313 1.126786 -0.861625 0 0.200000 0.070000 -0.020000\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 0.660000\n8\nfrq = 1236.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.520000 -0.220000 0.000000\nC 0.781714 0.524585 0.000000 0 0.000000 0.040000 0.000000\nC -0.733545 0.545844 0.000000 0 0.050000 -0.020000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.010000 0.010000 0.000000\nN 1.499485 -0.507967 0.000000 0 -0.090000 0.040000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.140000 -0.110000 -0.030000\nH -1.111313 1.126786 -0.861625 0 -0.140000 -0.110000 0.030000\nH 0.906273 -1.340494 0.000000 0 0.639998 -0.440000 0.000000\n8\nfrq = 1335.00 cm-1 \nH 1.265167 1.504149 0.000000 0 -0.100000 0.030000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.020000 -0.020000 0.000000\nC -0.733545 0.545844 0.000000 0 0.030000 0.060000 0.000000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.040000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.010000 0.000000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.050000 -0.590001 0.370000\nH -1.111313 1.126786 -0.861625 0 -0.050000 -0.590001 -0.370000\nH 0.906273 -1.340494 0.000000 0 -0.050000 0.030000 0.000000\n8\nfrq = 1388.00 cm-1 \nH 1.265167 1.504149 0.000000 0 -0.320000 0.120000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.030000 -0.010000 0.000000\nC -0.733545 0.545844 0.000000 0 0.180000 0.100000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.040000 -0.040000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.020000 -0.030000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.590001 0.010000 -0.270000\nH -1.111313 1.126786 -0.861625 0 -0.590001 0.010000 0.270000\nH 0.906273 -1.340494 0.000000 0 -0.020000 0.000000 0.000000\n8\nfrq = 1428.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.649999 -0.470000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.100000 -0.070000 0.000000\nC -0.733545 0.545844 0.000000 0 0.040000 0.000000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.010000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.050000 0.070000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.090000 -0.020000 -0.050000\nH -1.111313 1.126786 -0.861625 0 -0.090000 -0.020000 0.050000\nH 0.906273 -1.340494 0.000000 0 -0.420000 0.370000 0.000000\n8\nfrq = 1763.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.450000 0.110000 0.000000\nC 0.781714 0.524585 0.000000 0 -0.410000 0.510000 0.000000\nC -0.733545 0.545844 0.000000 0 0.040000 -0.040000 0.000000\nO -1.341785 -0.660482 0.000000 0 -0.010000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.270000 -0.390000 0.000000\nH -1.111255 1.126611 0.861777 0 0.170000 -0.010000 0.030000\nH -1.111313 1.126786 -0.861625 0 0.170000 -0.010000 -0.030000\nH 0.906273 -1.340494 0.000000 0 -0.010000 -0.260000 0.000000\n8\nfrq = 2929.00 cm-1 \nH 1.265167 1.504149 0.000000 0 -0.010000 -0.040000 0.000000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 0.000000\nC -0.733545 0.545844 0.000000 0 0.040000 -0.050000 0.000000\nO -1.341785 -0.660482 0.000000 0 0.000000 -0.010000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.230000 0.350000 0.569998\nH -1.111313 1.126786 -0.861625 0 -0.230000 0.350000 -0.560002\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 0.000000\n8\nfrq = 2948.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.000000 0.000000 0.000000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 0.000000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.090000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 0.000000\nH -1.111255 1.126611 0.861777 0 0.240000 -0.380000 -0.529997\nH -1.111313 1.126786 -0.861625 0 -0.250000 0.390000 -0.539999\nH 0.906273 -1.340494 0.000000 0 0.000000 0.000000 0.000000\n8\nfrq = 3095.00 cm-1 \nH 1.265167 1.504149 0.000000 0 0.450000 0.890002 0.000000\nC 0.781714 0.524585 0.000000 0 -0.040000 -0.080000 0.000000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.000000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.000000 0.000000 0.000000\nH -1.111255 1.126611 0.861777 0 -0.010000 0.010000 0.020000\nH -1.111313 1.126786 -0.861625 0 -0.010000 0.010000 -0.020000\nH 0.906273 -1.340494 0.000000 0 -0.020000 0.000000 0.000000\n8\nfrq = 3457.00 cm-1 \nH 1.265167 1.504149 0.000000 0 -0.010000 -0.010000 0.000000\nC 0.781714 0.524585 0.000000 0 0.000000 0.000000 0.000000\nC -0.733545 0.545844 0.000000 0 0.000000 0.000000 0.000000\nO -1.341785 -0.660482 0.000000 0 0.000000 0.000000 0.000000\nN 1.499485 -0.507967 0.000000 0 0.040000 0.060000 0.000000\nH -1.111255 1.126611 0.861777 0 0.000000 0.000000 0.000000\nH -1.111313 1.126786 -0.861625 0 0.000000 0.000000 0.000000\nH 0.906273 -1.340494 0.000000 0 -0.550000 -0.829999 0.000000\nend 'model FRQS'",null,null],"zpe":[38.07717,38.32977,38.19168,37.55406,31.99,33.61]},"selected":{"id":"1147"},"selection_policy":{"id":"1329"}},"id":"1035","type":"ColumnDataSource"},{"attributes":{"callback":{"id":"1114"},"description":"Hide 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data 'model FRQS'\n8\nfrq = -1714.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.010000 -0.020000 0.000000\nC -0.654763 0.787975 -0.064245 0 0.000000 0.030000 -0.010000\nC 0.907192 0.512117 0.030238 0 0.040000 -0.030000 0.000000\nO 0.981515 -0.805097 -0.029719 0 0.030000 0.040000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.010000 -0.040000 0.000000\nH 1.392301 1.079437 -0.778715 0 -0.020000 0.020000 0.000000\nH 1.169874 0.994617 0.990152 0 -0.050000 0.000000 0.010000\nH -0.462657 -1.040330 0.075389 0 -0.990001 -0.110000 0.080000\n8\nfrq = 125.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.030000 0.030000 -0.170000\nC -0.654763 0.787975 -0.064245 0 0.020000 -0.010000 0.240000\nC 0.907192 0.512117 0.030238 0 0.020000 0.010000 -0.110000\nO 0.981515 -0.805097 -0.029719 0 0.000000 0.000000 0.110000\nN -1.307659 -0.291871 0.019260 0 -0.030000 -0.010000 -0.140000\nH 1.392301 1.079437 -0.778715 0 -0.380000 -0.110000 -0.460000\nH 1.169874 0.994617 0.990152 0 0.470000 0.210000 -0.340000\nH -0.462657 -1.040330 0.075389 0 -0.070000 -0.030000 -0.330000\n8\nfrq = 542.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.040000 0.590001 -0.060000\nC -0.654763 0.787975 -0.064245 0 0.460000 -0.270000 -0.010000\nC 0.907192 0.512117 0.030238 0 -0.290000 0.160000 0.010000\nO 0.981515 -0.805097 -0.029719 0 -0.080000 0.040000 -0.020000\nN -1.307659 -0.291871 0.019260 0 -0.010000 0.000000 0.030000\nH 1.392301 1.079437 -0.778715 0 -0.140000 0.210000 0.120000\nH 1.169874 0.994617 0.990152 0 -0.090000 0.150000 -0.020000\nH -0.462657 -1.040330 0.075389 0 -0.300000 -0.220000 0.030000\n8\nfrq = 623.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.300000 0.230000 0.110000\nC -0.654763 0.787975 -0.064245 0 -0.030000 -0.010000 0.020000\nC 0.907192 0.512117 0.030238 0 -0.240000 -0.110000 -0.040000\nO 0.981515 -0.805097 -0.029719 0 0.529997 -0.140000 0.010000\nN -1.307659 -0.291871 0.019260 0 -0.300000 0.220000 0.010000\nH 1.392301 1.079437 -0.778715 0 -0.290000 0.140000 0.090000\nH 1.169874 0.994617 0.990152 0 -0.400000 -0.020000 -0.020000\nH -0.462657 -1.040330 0.075389 0 -0.010000 0.160000 -0.180000\n8\nfrq = 693.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.020000 0.080000 0.960002\nC -0.654763 0.787975 -0.064245 0 0.000000 0.010000 0.020000\nC 0.907192 0.512117 0.030238 0 -0.020000 0.000000 -0.020000\nO 0.981515 -0.805097 -0.029719 0 -0.010000 0.000000 0.020000\nN -1.307659 -0.291871 0.019260 0 0.020000 -0.010000 -0.100000\nH 1.392301 1.079437 -0.778715 0 0.130000 -0.010000 0.070000\nH 1.169874 0.994617 0.990152 0 -0.180000 0.000000 0.030000\nH -0.462657 -1.040330 0.075389 0 0.000000 -0.010000 -0.050000\n8\nfrq = 767.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.380000 0.400000 0.280000\nC -0.654763 0.787975 -0.064245 0 0.000000 -0.240000 -0.060000\nC 0.907192 0.512117 0.030238 0 0.360000 0.090000 0.060000\nO 0.981515 -0.805097 -0.029719 0 0.010000 0.100000 -0.020000\nN -1.307659 -0.291871 0.019260 0 -0.350000 -0.030000 0.010000\nH 1.392301 1.079437 -0.778715 0 0.330000 0.080000 0.020000\nH 1.169874 0.994617 0.990152 0 0.360000 0.050000 0.080000\nH -0.462657 -1.040330 0.075389 0 0.030000 0.020000 -0.150000\n8\nfrq = 946.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.000000 0.010000 -0.190000\nC -0.654763 0.787975 -0.064245 0 0.010000 0.000000 0.040000\nC 0.907192 0.512117 0.030238 0 0.020000 0.000000 -0.130000\nO 0.981515 -0.805097 -0.029719 0 -0.020000 0.010000 0.050000\nN -1.307659 -0.291871 0.019260 0 0.000000 -0.010000 0.050000\nH 1.392301 1.079437 -0.778715 0 0.420000 0.120000 0.200000\nH 1.169874 0.994617 0.990152 0 -0.480000 -0.100000 0.080000\nH -0.462657 -1.040330 0.075389 0 -0.020000 -0.050000 -0.679998\n8\nfrq = 1044.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.040000 -0.090000 0.210000\nC -0.654763 0.787975 -0.064245 0 0.000000 0.010000 -0.110000\nC 0.907192 0.512117 0.030238 0 -0.020000 -0.010000 0.110000\nO 0.981515 -0.805097 -0.029719 0 -0.010000 0.000000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.030000 0.010000 0.060000\nH 1.392301 1.079437 -0.778715 0 -0.380000 -0.020000 -0.130000\nH 1.169874 0.994617 0.990152 0 0.280000 0.070000 -0.030000\nH -0.462657 -1.040330 0.075389 0 -0.060000 -0.060000 -0.820002\n8\nfrq = 1151.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.010000 0.969998 -0.080000\nC -0.654763 0.787975 -0.064245 0 -0.090000 0.020000 -0.010000\nC 0.907192 0.512117 0.030238 0 0.000000 0.000000 0.010000\nO 0.981515 -0.805097 -0.029719 0 0.020000 -0.010000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.060000 -0.060000 0.010000\nH 1.392301 1.079437 -0.778715 0 -0.060000 -0.070000 -0.060000\nH 1.169874 0.994617 0.990152 0 -0.020000 -0.010000 0.010000\nH -0.462657 -1.040330 0.075389 0 0.050000 -0.150000 -0.040000\n8\nfrq = 1204.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.010000 0.050000 0.040000\nC -0.654763 0.787975 -0.064245 0 0.000000 -0.010000 -0.030000\nC 0.907192 0.512117 0.030238 0 0.020000 -0.020000 -0.070000\nO 0.981515 -0.805097 -0.029719 0 -0.010000 0.010000 0.050000\nN -1.307659 -0.291871 0.019260 0 0.010000 0.000000 0.000000\nH 1.392301 1.079437 -0.778715 0 -0.390000 0.609998 0.100000\nH 1.169874 0.994617 0.990152 0 0.180000 -0.620000 0.180000\nH -0.462657 -1.040330 0.075389 0 0.030000 0.030000 0.080000\n8\nfrq = 1256.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.010000 -0.080000 0.020000\nC -0.654763 0.787975 -0.064245 0 -0.050000 0.060000 -0.010000\nC 0.907192 0.512117 0.030238 0 -0.050000 0.270000 -0.020000\nO 0.981515 -0.805097 -0.029719 0 0.030000 -0.200000 0.010000\nN -1.307659 -0.291871 0.019260 0 -0.010000 -0.040000 0.010000\nH 1.392301 1.079437 -0.778715 0 0.520000 0.110000 0.220000\nH 1.169874 0.994617 0.990152 0 0.660000 -0.180000 -0.020000\nH -0.462657 -1.040330 0.075389 0 -0.210000 -0.110000 -0.070000\n8\nfrq = 1290.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.010000 0.010000 0.010000\nC -0.654763 0.787975 -0.064245 0 0.010000 0.000000 -0.010000\nC 0.907192 0.512117 0.030238 0 -0.110000 -0.090000 -0.020000\nO 0.981515 -0.805097 -0.029719 0 0.030000 0.140000 0.010000\nN -1.307659 -0.291871 0.019260 0 -0.010000 -0.010000 0.000000\nH 1.392301 1.079437 -0.778715 0 0.440000 -0.460000 0.050000\nH 1.169874 0.994617 0.990152 0 0.529997 -0.510000 0.020000\nH -0.462657 -1.040330 0.075389 0 0.040000 0.000000 -0.060000\n8\nfrq = 1488.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.000000 0.060000 0.000000\nC -0.654763 0.787975 -0.064245 0 -0.010000 0.010000 0.000000\nC 0.907192 0.512117 0.030238 0 -0.030000 -0.110000 -0.010000\nO 0.981515 -0.805097 -0.029719 0 -0.010000 0.020000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.010000 -0.010000 0.000000\nH 1.392301 1.079437 -0.778715 0 0.190000 0.480000 0.490000\nH 1.169874 0.994617 0.990152 0 0.330000 0.480000 -0.360000\nH -0.462657 -1.040330 0.075389 0 0.030000 0.010000 0.000000\n8\nfrq = 1663.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.340000 0.040000 -0.010000\nC -0.654763 0.787975 -0.064245 0 0.320000 0.510000 -0.040000\nC 0.907192 0.512117 0.030238 0 0.000000 -0.040000 0.010000\nO 0.981515 -0.805097 -0.029719 0 0.010000 0.000000 0.000000\nN -1.307659 -0.291871 0.019260 0 -0.260000 -0.420000 0.030000\nH 1.392301 1.079437 -0.778715 0 -0.220000 0.040000 -0.070000\nH 1.169874 0.994617 0.990152 0 -0.140000 0.030000 0.020000\nH -0.462657 -1.040330 0.075389 0 0.410000 0.180000 0.000000\n8\nfrq = 2278.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 -0.050000 -0.100000 0.010000\nC -0.654763 0.787975 -0.064245 0 0.010000 0.030000 0.000000\nC 0.907192 0.512117 0.030238 0 0.010000 -0.010000 0.000000\nO 0.981515 -0.805097 -0.029719 0 0.000000 0.010000 0.000000\nN -1.307659 -0.291871 0.019260 0 -0.020000 0.030000 0.000000\nH 1.392301 1.079437 -0.778715 0 -0.020000 0.020000 0.000000\nH 1.169874 0.994617 0.990152 0 -0.010000 0.010000 0.000000\nH -0.462657 -1.040330 0.075389 0 0.130000 -0.979999 0.070000\n8\nfrq = 2913.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.000000 0.000000 0.000000\nC -0.654763 0.787975 -0.064245 0 0.000000 0.000000 0.000000\nC 0.907192 0.512117 0.030238 0 0.020000 0.040000 0.060000\nO 0.981515 -0.805097 -0.029719 0 0.000000 0.000000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.000000 0.000000 0.000000\nH 1.392301 1.079437 -0.778715 0 -0.060000 -0.070000 0.140000\nH 1.169874 0.994617 0.990152 0 -0.240000 -0.400000 -0.859998\nH -0.462657 -1.040330 0.075389 0 0.000000 0.000000 0.000000\n8\nfrq = 2980.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.000000 0.000000 0.000000\nC -0.654763 0.787975 -0.064245 0 0.000000 0.000000 0.000000\nC 0.907192 0.512117 0.030238 0 -0.030000 -0.030000 0.070000\nO 0.981515 -0.805097 -0.029719 0 0.000000 0.000000 0.000000\nN -1.307659 -0.291871 0.019260 0 0.000000 0.000000 0.000000\nH 1.392301 1.079437 -0.778715 0 0.450000 0.490000 -0.730000\nH 1.169874 0.994617 0.990152 0 -0.060000 -0.070000 -0.110000\nH -0.462657 -1.040330 0.075389 0 0.000000 0.000000 0.000000\n8\nfrq = 3656.00 cm-1 \nH -2.312596 -0.350404 0.020147 0 0.990001 0.070000 0.000000\nC -0.654763 0.787975 -0.064245 0 0.000000 0.000000 0.000000\nC 0.907192 0.512117 0.030238 0 0.000000 0.000000 0.000000\nO 0.981515 -0.805097 -0.029719 0 0.000000 0.000000 0.000000\nN -1.307659 -0.291871 0.019260 0 -0.070000 -0.010000 0.000000\nH 1.392301 1.079437 -0.778715 0 0.000000 0.000000 0.000000\nH 1.169874 0.994617 0.990152 0 0.000000 0.000000 0.000000\nH -0.462657 -1.040330 0.075389 0 0.010000 -0.030000 0.000000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = -1917.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.470000 0.840000 0.160000\nC 0.687534 -0.643808 -0.046903 0 -0.050000 -0.040000 0.030000\nC -0.906023 -0.521226 0.078864 0 0.000000 0.010000 0.000000\nO -1.201115 0.732603 -0.101118 0 0.000000 0.000000 0.000000\nN 1.491148 0.354469 0.104317 0 0.010000 -0.040000 -0.030000\nH -1.323623 -1.255068 -0.625832 0 0.010000 -0.010000 0.000000\nH 1.100237 1.302923 0.181070 0 0.060000 0.000000 -0.180000\nH -1.010131 -0.905622 1.113539 0 0.020000 -0.030000 0.000000\n8\nfrq = 138.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.160000 -0.360000 0.310000\nC 0.687534 -0.643808 -0.046903 0 0.000000 0.020000 0.170000\nC -0.906023 -0.521226 0.078864 0 -0.030000 -0.020000 -0.100000\nO -1.201115 0.732603 -0.101118 0 -0.010000 0.010000 0.090000\nN 1.491148 0.354469 0.104317 0 0.030000 0.020000 -0.100000\nH -1.323623 -1.255068 -0.625832 0 0.210000 0.120000 -0.400000\nH 1.100237 1.302923 0.181070 0 0.140000 0.090000 -0.470000\nH -1.010131 -0.905622 1.113539 0 -0.290000 -0.280000 -0.230000\n8\nfrq = 280.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.300000 0.220000 -0.210000\nC 0.687534 -0.643808 -0.046903 0 -0.020000 -0.110000 0.070000\nC -0.906023 -0.521226 0.078864 0 -0.020000 -0.070000 -0.010000\nO -1.201115 0.732603 -0.101118 0 0.350000 0.020000 0.030000\nN 1.491148 0.354469 0.104317 0 -0.270000 0.130000 -0.040000\nH -1.323623 -1.255068 -0.625832 0 -0.080000 0.070000 -0.120000\nH 1.100237 1.302923 0.181070 0 -0.700001 -0.050000 -0.110000\nH -1.010131 -0.905622 1.113539 0 -0.200000 -0.120000 -0.050000\n8\nfrq = 425.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.560002 -0.370000 0.609998\nC 0.687534 -0.643808 -0.046903 0 -0.060000 0.070000 -0.130000\nC -0.906023 -0.521226 0.078864 0 -0.030000 -0.040000 0.030000\nO -1.201115 0.732603 -0.101118 0 0.080000 -0.020000 0.010000\nN 1.491148 0.354469 0.104317 0 -0.070000 0.010000 0.020000\nH -1.323623 -1.255068 -0.625832 0 -0.180000 -0.060000 0.140000\nH 1.100237 1.302923 0.181070 0 0.190000 0.120000 -0.080000\nH -1.010131 -0.905622 1.113539 0 0.140000 0.030000 0.070000\n8\nfrq = 497.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.350000 0.230000 -0.280000\nC 0.687534 -0.643808 -0.046903 0 -0.190000 0.220000 0.020000\nC -0.906023 -0.521226 0.078864 0 -0.110000 -0.120000 0.070000\nO -1.201115 0.732603 -0.101118 0 0.120000 -0.070000 -0.040000\nN 1.491148 0.354469 0.104317 0 0.120000 -0.010000 -0.020000\nH -1.323623 -1.255068 -0.625832 0 0.120000 -0.070000 -0.130000\nH 1.100237 1.302923 0.181070 0 0.490000 0.120000 0.270000\nH -1.010131 -0.905622 1.113539 0 -0.420000 -0.240000 -0.010000\n8\nfrq = 567.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.390000 -0.130000 0.090000\nC 0.687534 -0.643808 -0.046903 0 -0.420000 0.080000 0.090000\nC -0.906023 -0.521226 0.078864 0 0.590001 -0.040000 -0.110000\nO -1.201115 0.732603 -0.101118 0 -0.040000 0.050000 0.020000\nN 1.491148 0.354469 0.104317 0 -0.120000 -0.080000 -0.010000\nH -1.323623 -1.255068 -0.625832 0 0.250000 -0.070000 0.140000\nH 1.100237 1.302923 0.181070 0 0.080000 -0.010000 -0.070000\nH -1.010131 -0.905622 1.113539 0 0.370000 0.060000 -0.090000\n8\nfrq = 862.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.230000 0.030000 -0.130000\nC 0.687534 -0.643808 -0.046903 0 -0.040000 0.040000 0.020000\nC -0.906023 -0.521226 0.078864 0 -0.060000 -0.010000 -0.100000\nO -1.201115 0.732603 -0.101118 0 0.030000 -0.030000 0.030000\nN 1.491148 0.354469 0.104317 0 0.080000 0.010000 0.070000\nH -1.323623 -1.255068 -0.625832 0 -0.390000 -0.120000 0.210000\nH 1.100237 1.302923 0.181070 0 -0.170000 -0.030000 -0.639998\nH -1.010131 -0.905622 1.113539 0 0.500000 0.050000 0.010000\n8\nfrq = 982.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.030000 -0.030000 -0.030000\nC 0.687534 -0.643808 -0.046903 0 -0.020000 0.010000 -0.120000\nC -0.906023 -0.521226 0.078864 0 0.040000 0.010000 0.130000\nO -1.201115 0.732603 -0.101118 0 -0.020000 0.010000 -0.030000\nN 1.491148 0.354469 0.104317 0 0.030000 -0.020000 0.090000\nH -1.323623 -1.255068 -0.625832 0 0.390000 0.130000 -0.210000\nH 1.100237 1.302923 0.181070 0 -0.360000 -0.120000 -0.660000\nH -1.010131 -0.905622 1.113539 0 -0.340000 -0.210000 -0.010000\n8\nfrq = 1105.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.100000 0.020000 0.090000\nC 0.687534 -0.643808 -0.046903 0 -0.010000 -0.030000 -0.010000\nC -0.906023 -0.521226 0.078864 0 0.060000 -0.160000 -0.030000\nO -1.201115 0.732603 -0.101118 0 -0.030000 0.080000 0.010000\nN 1.491148 0.354469 0.104317 0 0.090000 0.050000 -0.010000\nH -1.323623 -1.255068 -0.625832 0 -0.539999 -0.030000 0.200000\nH 1.100237 1.302923 0.181070 0 -0.260000 -0.090000 0.030000\nH -1.010131 -0.905622 1.113539 0 -0.670002 0.290000 0.030000\n8\nfrq = 1212.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.200000 0.090000 -0.170000\nC 0.687534 -0.643808 -0.046903 0 0.040000 -0.090000 -0.040000\nC -0.906023 -0.521226 0.078864 0 0.030000 -0.030000 0.000000\nO -1.201115 0.732603 -0.101118 0 -0.010000 0.020000 0.000000\nN 1.491148 0.354469 0.104317 0 -0.070000 0.040000 0.060000\nH -1.323623 -1.255068 -0.625832 0 -0.130000 0.040000 0.030000\nH 1.100237 1.302923 0.181070 0 0.759999 0.380000 -0.350000\nH -1.010131 -0.905622 1.113539 0 -0.180000 0.080000 0.010000\n8\nfrq = 1233.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.000000 0.010000 -0.020000\nC 0.687534 -0.643808 -0.046903 0 0.000000 0.020000 -0.020000\nC -0.906023 -0.521226 0.078864 0 -0.030000 0.040000 -0.080000\nO -1.201115 0.732603 -0.101118 0 0.020000 -0.050000 0.060000\nN 1.491148 0.354469 0.104317 0 -0.010000 -0.020000 0.010000\nH -1.323623 -1.255068 -0.625832 0 0.470000 -0.400000 0.080000\nH 1.100237 1.302923 0.181070 0 -0.020000 -0.020000 -0.080000\nH -1.010131 -0.905622 1.113539 0 -0.280000 0.700001 0.130000\n8\nfrq = 1315.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.000000 0.000000 -0.010000\nC 0.687534 -0.643808 -0.046903 0 0.010000 -0.030000 0.000000\nC -0.906023 -0.521226 0.078864 0 -0.070000 -0.190000 0.010000\nO -1.201115 0.732603 -0.101118 0 -0.020000 0.210000 -0.010000\nN 1.491148 0.354469 0.104317 0 0.000000 0.010000 0.000000\nH -1.323623 -1.255068 -0.625832 0 0.560002 -0.630001 0.100000\nH 1.100237 1.302923 0.181070 0 0.050000 0.020000 0.000000\nH -1.010131 -0.905622 1.113539 0 0.380000 -0.220000 0.020000\n8\nfrq = 1485.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.020000 0.000000 -0.060000\nC 0.687534 -0.643808 -0.046903 0 0.050000 0.050000 0.000000\nC -0.906023 -0.521226 0.078864 0 0.020000 0.090000 -0.030000\nO -1.201115 0.732603 -0.101118 0 0.000000 -0.010000 0.010000\nN 1.491148 0.354469 0.104317 0 -0.040000 -0.040000 0.000000\nH -1.323623 -1.255068 -0.625832 0 -0.110000 -0.460000 0.560002\nH 1.100237 1.302923 0.181070 0 0.000000 -0.020000 -0.040000\nH -1.010131 -0.905622 1.113539 0 -0.350000 -0.510000 -0.250000\n8\nfrq = 1576.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.070000 0.190000 -0.270000\nC 0.687534 -0.643808 -0.046903 0 0.240000 0.340000 0.070000\nC -0.906023 -0.521226 0.078864 0 0.030000 -0.160000 0.010000\nO -1.201115 0.732603 -0.101118 0 -0.020000 0.060000 -0.010000\nN 1.491148 0.354469 0.104317 0 -0.200000 -0.280000 -0.010000\nH -1.323623 -1.255068 -0.625832 0 -0.300000 0.340000 -0.280000\nH 1.100237 1.302923 0.181070 0 0.020000 -0.160000 -0.300000\nH -1.010131 -0.905622 1.113539 0 0.020000 0.360000 0.170000\n8\nfrq = 2488.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 -0.630001 0.240000 0.730000\nC 0.687534 -0.643808 -0.046903 0 0.050000 0.010000 -0.030000\nC -0.906023 -0.521226 0.078864 0 0.000000 0.000000 0.000000\nO -1.201115 0.732603 -0.101118 0 0.000000 0.000000 0.000000\nN 1.491148 0.354469 0.104317 0 0.010000 -0.020000 -0.030000\nH -1.323623 -1.255068 -0.625832 0 0.010000 0.000000 0.010000\nH 1.100237 1.302923 0.181070 0 0.010000 -0.060000 0.010000\nH -1.010131 -0.905622 1.113539 0 0.000000 0.000000 -0.010000\n8\nfrq = 2892.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.010000 0.010000 -0.010000\nC 0.687534 -0.643808 -0.046903 0 0.000000 0.000000 0.000000\nC -0.906023 -0.521226 0.078864 0 -0.020000 -0.030000 0.060000\nO -1.201115 0.732603 -0.101118 0 0.000000 -0.010000 0.000000\nN 1.491148 0.354469 0.104317 0 0.000000 0.000000 0.000000\nH -1.323623 -1.255068 -0.625832 0 0.070000 0.120000 0.150000\nH 1.100237 1.302923 0.181070 0 0.000000 0.010000 0.000000\nH -1.010131 -0.905622 1.113539 0 0.110000 0.320000 -0.920001\n8\nfrq = 2990.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.010000 0.000000 -0.010000\nC 0.687534 -0.643808 -0.046903 0 0.000000 0.000000 0.000000\nC -0.906023 -0.521226 0.078864 0 -0.030000 -0.050000 -0.070000\nO -1.201115 0.732603 -0.101118 0 0.000000 0.000000 0.000000\nN 1.491148 0.354469 0.104317 0 0.000000 0.000000 0.000000\nH -1.323623 -1.255068 -0.625832 0 0.380000 0.639998 0.639998\nH 1.100237 1.302923 0.181070 0 0.000000 0.000000 0.000000\nH -1.010131 -0.905622 1.113539 0 -0.030000 -0.070000 0.150000\n8\nfrq = 3335.00 cm-1 \nH 1.715334 -0.494133 -0.781810 0 0.020000 -0.010000 -0.020000\nC 0.687534 -0.643808 -0.046903 0 0.000000 0.000000 0.000000\nC -0.906023 -0.521226 0.078864 0 0.000000 0.000000 0.000000\nO -1.201115 0.732603 -0.101118 0 0.000000 0.000000 0.000000\nN 1.491148 0.354469 0.104317 0 -0.020000 0.070000 0.010000\nH -1.323623 -1.255068 -0.625832 0 0.000000 0.000000 0.000000\nH 1.100237 1.302923 0.181070 0 0.360000 -0.930003 -0.070000\nH -1.010131 -0.905622 1.113539 0 0.000000 0.010000 -0.010000\nend 'model FRQS'",null,"load data 'model FRQS'\n8\nfrq = -1101.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.180000 0.979999 0.030000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.040000 0.000000\nC -0.699624 -0.600967 0.040392 0 -0.010000 -0.010000 0.000000\nO -1.493318 0.546670 -0.107340 0 0.010000 -0.010000 0.000000\nN 1.825745 0.092716 -0.017778 0 -0.020000 -0.080000 0.000000\nH -0.951515 -1.269249 -0.782054 0 0.000000 -0.010000 0.000000\nH -0.902120 -1.134658 0.974664 0 -0.010000 0.000000 0.000000\nH -1.281491 1.172962 0.585376 0 0.010000 0.000000 0.000000\n8\nfrq = 133.00 cm-1 \nH 2.056104 1.696939 0.020700 0 -0.090000 0.010000 0.890002\nC 0.740517 -0.313761 -0.009645 0 0.000000 -0.030000 -0.060000\nC -0.699624 -0.600967 0.040392 0 0.000000 0.000000 0.070000\nO -1.493318 0.546670 -0.107340 0 0.020000 0.000000 -0.030000\nN 1.825745 0.092716 -0.017778 0 -0.020000 0.020000 -0.040000\nH -0.951515 -1.269249 -0.782054 0 -0.090000 -0.120000 0.190000\nH -0.902120 -1.134658 0.974664 0 0.070000 0.140000 0.160000\nH -1.281491 1.172962 0.585376 0 0.150000 0.130000 -0.190000\n8\nfrq = 160.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.730000 -0.290000 0.270000\nC 0.740517 -0.313761 -0.009645 0 0.010000 0.170000 -0.010000\nC -0.699624 -0.600967 0.040392 0 0.030000 0.070000 0.020000\nO -1.493318 0.546670 -0.107340 0 -0.170000 -0.070000 -0.020000\nN 1.825745 0.092716 -0.017778 0 0.120000 -0.120000 -0.020000\nH -0.951515 -1.269249 -0.782054 0 0.100000 0.000000 0.050000\nH -0.902120 -1.134658 0.974664 0 0.120000 0.080000 0.040000\nH -1.281491 1.172962 0.585376 0 -0.410000 -0.090000 0.070000\n8\nfrq = 297.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.140000 -0.040000 -0.170000\nC 0.740517 -0.313761 -0.009645 0 -0.010000 0.040000 -0.070000\nC -0.699624 -0.600967 0.040392 0 0.010000 0.000000 -0.040000\nO -1.493318 0.546670 -0.107340 0 -0.070000 -0.040000 0.060000\nN 1.825745 0.092716 -0.017778 0 0.010000 -0.010000 0.080000\nH -0.951515 -1.269249 -0.782054 0 -0.020000 0.000000 -0.030000\nH -0.902120 -1.134658 0.974664 0 0.100000 -0.020000 -0.020000\nH -1.281491 1.172962 0.585376 0 0.679998 0.380000 -0.550000\n8\nfrq = 398.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.310000 -0.080000 0.270000\nC 0.740517 -0.313761 -0.009645 0 -0.030000 0.040000 0.300000\nC -0.699624 -0.600967 0.040392 0 -0.010000 -0.040000 -0.030000\nO -1.493318 0.546670 -0.107340 0 0.020000 -0.010000 -0.010000\nN 1.825745 0.092716 -0.017778 0 -0.030000 0.020000 -0.190000\nH -0.951515 -1.269249 -0.782054 0 0.290000 0.190000 -0.320000\nH -0.902120 -1.134658 0.974664 0 -0.320000 -0.310000 -0.250000\nH -1.281491 1.172962 0.585376 0 0.350000 0.150000 -0.260000\n8\nfrq = 468.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.910000 -0.140000 -0.080000\nC 0.740517 -0.313761 -0.009645 0 -0.090000 0.040000 -0.070000\nC -0.699624 -0.600967 0.040392 0 -0.030000 -0.100000 0.020000\nO -1.493318 0.546670 -0.107340 0 0.130000 0.000000 -0.010000\nN 1.825745 0.092716 -0.017778 0 -0.110000 0.080000 0.040000\nH -0.951515 -1.269249 -0.782054 0 -0.120000 -0.140000 0.080000\nH -0.902120 -1.134658 0.974664 0 0.020000 -0.010000 0.080000\nH -1.281491 1.172962 0.585376 0 0.060000 -0.140000 0.140000\n8\nfrq = 632.00 cm-1 \nH 2.056104 1.696939 0.020700 0 -0.789998 -0.240000 0.000000\nC 0.740517 -0.313761 -0.009645 0 -0.200000 0.350000 -0.020000\nC -0.699624 -0.600967 0.040392 0 0.040000 -0.070000 0.020000\nO -1.493318 0.546670 -0.107340 0 0.160000 -0.040000 -0.010000\nN 1.825745 0.092716 -0.017778 0 -0.020000 -0.160000 0.010000\nH -0.951515 -1.269249 -0.782054 0 0.140000 -0.090000 0.010000\nH -0.902120 -1.134658 0.974664 0 0.130000 -0.080000 0.030000\nH -1.281491 1.172962 0.585376 0 0.150000 -0.120000 0.070000\n8\nfrq = 898.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.110000 -0.030000 0.000000\nC 0.740517 -0.313761 -0.009645 0 -0.140000 -0.130000 0.000000\nC -0.699624 -0.600967 0.040392 0 0.370000 0.250000 0.000000\nO -1.493318 0.546670 -0.107340 0 0.020000 -0.070000 0.010000\nN 1.825745 0.092716 -0.017778 0 -0.270000 -0.060000 0.010000\nH -0.951515 -1.269249 -0.782054 0 0.500000 0.270000 -0.060000\nH -0.902120 -1.134658 0.974664 0 0.430000 0.010000 -0.110000\nH -1.281491 1.172962 0.585376 0 -0.300000 0.190000 -0.130000\n8\nfrq = 994.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 -0.020000\nC 0.740517 -0.313761 -0.009645 0 0.010000 0.000000 -0.120000\nC -0.699624 -0.600967 0.040392 0 -0.050000 0.000000 0.180000\nO -1.493318 0.546670 -0.107340 0 0.030000 -0.030000 -0.030000\nN 1.825745 0.092716 -0.017778 0 0.020000 0.010000 0.030000\nH -0.951515 -1.269249 -0.782054 0 0.150000 0.500000 -0.300000\nH -0.902120 -1.134658 0.974664 0 -0.300000 -0.539999 -0.190000\nH -1.281491 1.172962 0.585376 0 -0.260000 0.250000 -0.190000\n8\nfrq = 1098.00 cm-1 \nH 2.056104 1.696939 0.020700 0 -0.010000 -0.010000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.020000 0.000000 0.050000\nC -0.699624 -0.600967 0.040392 0 -0.290000 0.400000 -0.120000\nO -1.493318 0.546670 -0.107340 0 0.230000 -0.350000 0.070000\nN 1.825745 0.092716 -0.017778 0 0.030000 0.010000 -0.010000\nH -0.951515 -1.269249 -0.782054 0 -0.470000 0.220000 0.070000\nH -0.902120 -1.134658 0.974664 0 -0.180000 0.460000 -0.030000\nH -1.281491 1.172962 0.585376 0 -0.100000 -0.010000 -0.170000\n8\nfrq = 1239.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.010000 0.060000\nC -0.699624 -0.600967 0.040392 0 0.020000 -0.060000 -0.040000\nO -1.493318 0.546670 -0.107340 0 0.020000 0.010000 0.010000\nN 1.825745 0.092716 -0.017778 0 0.000000 0.000000 -0.010000\nH -0.951515 -1.269249 -0.782054 0 -0.620000 0.150000 0.000000\nH -0.902120 -1.134658 0.974664 0 0.470000 -0.190000 0.000000\nH -1.281491 1.172962 0.585376 0 -0.390000 0.370000 -0.200000\n8\nfrq = 1374.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 -0.010000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.020000 -0.020000\nC -0.699624 -0.600967 0.040392 0 0.090000 -0.060000 -0.050000\nO -1.493318 0.546670 -0.107340 0 0.010000 -0.010000 0.050000\nN 1.825745 0.092716 -0.017778 0 0.000000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 -0.100000 -0.090000 0.030000\nH -0.902120 -1.134658 0.974664 0 -0.740001 0.400000 0.010000\nH -1.281491 1.172962 0.585376 0 -0.350000 0.340000 -0.160000\n8\nfrq = 1420.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.010000 0.010000\nC -0.699624 -0.600967 0.040392 0 0.110000 0.020000 0.040000\nO -1.493318 0.546670 -0.107340 0 -0.030000 -0.020000 -0.040000\nN 1.825745 0.092716 -0.017778 0 -0.010000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 -0.660000 0.400000 -0.020000\nH -0.902120 -1.134658 0.974664 0 -0.280000 0.020000 -0.040000\nH -1.281491 1.172962 0.585376 0 0.360000 -0.380000 0.170000\n8\nfrq = 1487.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.010000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.000000 0.000000\nC -0.699624 -0.600967 0.040392 0 0.030000 0.070000 -0.010000\nO -1.493318 0.546670 -0.107340 0 0.000000 0.010000 0.000000\nN 1.825745 0.092716 -0.017778 0 0.010000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 -0.160000 -0.490000 0.490000\nH -0.902120 -1.134658 0.974664 0 -0.210000 -0.550000 -0.390000\nH -1.281491 1.172962 0.585376 0 -0.010000 0.020000 -0.010000\n8\nfrq = 2246.00 cm-1 \nH 2.056104 1.696939 0.020700 0 -0.110000 -0.420000 -0.010000\nC 0.740517 -0.313761 -0.009645 0 0.679998 0.240000 -0.010000\nC -0.699624 -0.600967 0.040392 0 -0.080000 -0.020000 0.000000\nO -1.493318 0.546670 -0.107340 0 -0.010000 0.010000 0.000000\nN 1.825745 0.092716 -0.017778 0 -0.490000 -0.160000 0.000000\nH -0.951515 -1.269249 -0.782054 0 -0.060000 -0.030000 0.040000\nH -0.902120 -1.134658 0.974664 0 -0.050000 -0.040000 -0.030000\nH -1.281491 1.172962 0.585376 0 0.010000 0.000000 0.000000\n8\nfrq = 3048.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.000000 0.000000\nC -0.699624 -0.600967 0.040392 0 -0.020000 -0.050000 0.050000\nO -1.493318 0.546670 -0.107340 0 0.000000 0.000000 0.000000\nN 1.825745 0.092716 -0.017778 0 0.000000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 0.060000 0.160000 0.220000\nH -0.902120 -1.134658 0.974664 0 0.190000 0.450000 -0.820002\nH -1.281491 1.172962 0.585376 0 0.000000 0.000000 0.000000\n8\nfrq = 3130.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.000000 0.000000\nC -0.699624 -0.600967 0.040392 0 -0.010000 -0.040000 -0.080000\nO -1.493318 0.546670 -0.107340 0 0.000000 0.000000 0.000000\nN 1.825745 0.092716 -0.017778 0 0.000000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 0.230000 0.590001 0.730000\nH -0.902120 -1.134658 0.974664 0 -0.060000 -0.130000 0.210000\nH -1.281491 1.172962 0.585376 0 -0.010000 0.000000 -0.010000\n8\nfrq = 3907.00 cm-1 \nH 2.056104 1.696939 0.020700 0 0.000000 0.000000 0.000000\nC 0.740517 -0.313761 -0.009645 0 0.000000 0.000000 0.000000\nC -0.699624 -0.600967 0.040392 0 0.000000 0.000000 0.000000\nO -1.493318 0.546670 -0.107340 0 0.010000 0.040000 0.040000\nN 1.825745 0.092716 -0.017778 0 0.000000 0.000000 0.000000\nH -0.951515 -1.269249 -0.782054 0 0.000000 -0.010000 -0.010000\nH -0.902120 -1.134658 0.974664 0 0.000000 0.000000 0.000000\nH -1.281491 1.172962 0.585376 0 -0.210000 -0.660000 -0.719999\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = -2053.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.899998 0.310000 -0.290000\nC 0.748202 -0.230529 0.121307 0 -0.050000 0.030000 -0.010000\nC -0.565579 0.523209 0.116543 0 0.000000 0.010000 0.000000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.000000 0.000000\nN 1.928730 0.029692 -0.165664 0 -0.020000 -0.060000 0.030000\nH -0.663376 1.010620 1.093315 0 0.000000 0.010000 0.000000\nH -0.497835 1.298230 -0.649498 0 -0.030000 0.020000 -0.010000\nH -1.723052 -0.993253 0.440733 0 0.010000 0.000000 0.000000\n8\nfrq = 107.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.130000 0.320000 0.639998\nC 0.748202 -0.230529 0.121307 0 0.000000 0.090000 0.330000\nC -0.565579 0.523209 0.116543 0 -0.020000 0.040000 0.150000\nO -1.668007 -0.279031 -0.194287 0 0.110000 -0.030000 -0.160000\nN 1.928730 0.029692 -0.165664 0 -0.110000 -0.100000 -0.290000\nH -0.663376 1.010620 1.093315 0 -0.270000 -0.040000 0.160000\nH -0.497835 1.298230 -0.649498 0 0.090000 0.090000 0.210000\nH -1.723052 -0.993253 0.440733 0 -0.030000 -0.030000 -0.170000\n8\nfrq = 229.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.180000 0.090000 0.090000\nC 0.748202 -0.230529 0.121307 0 0.050000 -0.090000 0.020000\nC -0.565579 0.523209 0.116543 0 0.030000 -0.090000 0.010000\nO -1.668007 -0.279031 -0.194287 0 -0.030000 0.030000 -0.040000\nN 1.928730 0.029692 -0.165664 0 0.000000 0.090000 -0.020000\nH -0.663376 1.010620 1.093315 0 0.030000 -0.080000 0.010000\nH -0.497835 1.298230 -0.649498 0 0.110000 -0.080000 0.020000\nH -1.723052 -0.993253 0.440733 0 -0.649999 0.510000 0.450000\n8\nfrq = 280.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.200000 0.370000 0.719999\nC 0.748202 -0.230529 0.121307 0 0.010000 -0.090000 -0.040000\nC -0.565579 0.523209 0.116543 0 0.040000 -0.060000 -0.020000\nO -1.668007 -0.279031 -0.194287 0 -0.070000 0.070000 0.030000\nN 1.928730 0.029692 -0.165664 0 -0.010000 0.050000 0.000000\nH -0.663376 1.010620 1.093315 0 0.130000 -0.070000 -0.010000\nH -0.497835 1.298230 -0.649498 0 0.080000 -0.050000 -0.010000\nH -1.723052 -0.993253 0.440733 0 0.230000 -0.280000 -0.330000\n8\nfrq = 408.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.100000 0.290000 0.609998\nC 0.748202 -0.230529 0.121307 0 -0.040000 0.100000 -0.190000\nC -0.565579 0.523209 0.116543 0 -0.050000 0.050000 0.050000\nO -1.668007 -0.279031 -0.194287 0 0.040000 -0.060000 -0.010000\nN 1.928730 0.029692 -0.165664 0 0.070000 -0.100000 0.040000\nH -0.663376 1.010620 1.093315 0 0.000000 -0.200000 0.180000\nH -0.497835 1.298230 -0.649498 0 -0.270000 0.260000 0.240000\nH -1.723052 -0.993253 0.440733 0 -0.210000 0.230000 0.290000\n8\nfrq = 514.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.120000 0.050000 0.150000\nC 0.748202 -0.230529 0.121307 0 -0.290000 -0.260000 -0.140000\nC -0.565579 0.523209 0.116543 0 0.170000 0.120000 0.020000\nO -1.668007 -0.279031 -0.194287 0 0.380000 -0.030000 0.010000\nN 1.928730 0.029692 -0.165664 0 -0.380000 0.120000 0.060000\nH -0.663376 1.010620 1.093315 0 0.210000 0.230000 -0.020000\nH -0.497835 1.298230 -0.649498 0 0.330000 0.030000 -0.060000\nH -1.723052 -0.993253 0.440733 0 0.300000 0.220000 0.290000\n8\nfrq = 873.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.290000 0.080000 -0.100000\nC 0.748202 -0.230529 0.121307 0 -0.140000 0.320000 0.040000\nC -0.565579 0.523209 0.116543 0 0.270000 -0.290000 -0.120000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.040000 0.030000\nN 1.928730 0.029692 -0.165664 0 -0.110000 -0.040000 0.020000\nH -0.663376 1.010620 1.093315 0 0.490000 -0.529997 0.040000\nH -0.497835 1.298230 -0.649498 0 0.060000 0.020000 0.170000\nH -1.723052 -0.993253 0.440733 0 -0.170000 -0.020000 -0.050000\n8\nfrq = 938.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.060000 0.070000 0.020000\nC 0.748202 -0.230529 0.121307 0 -0.040000 0.080000 -0.090000\nC -0.565579 0.523209 0.116543 0 0.020000 -0.060000 0.160000\nO -1.668007 -0.279031 -0.194287 0 0.020000 0.010000 -0.020000\nN 1.928730 0.029692 -0.165664 0 0.020000 -0.020000 0.000000\nH -0.663376 1.010620 1.093315 0 -0.130000 0.560002 -0.170000\nH -0.497835 1.298230 -0.649498 0 0.220000 -0.539999 -0.310000\nH -1.723052 -0.993253 0.440733 0 -0.300000 -0.140000 -0.210000\n8\nfrq = 1116.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.020000 0.010000 0.000000\nC 0.748202 -0.230529 0.121307 0 -0.020000 0.020000 -0.020000\nC -0.565579 0.523209 0.116543 0 0.310000 0.200000 0.100000\nO -1.668007 -0.279031 -0.194287 0 -0.270000 -0.200000 -0.090000\nN 1.928730 0.029692 -0.165664 0 -0.010000 0.010000 0.000000\nH -0.663376 1.010620 1.093315 0 0.060000 0.150000 0.070000\nH -0.497835 1.298230 -0.649498 0 0.700001 0.180000 0.110000\nH -1.723052 -0.993253 0.440733 0 0.300000 0.060000 0.280000\n8\nfrq = 1204.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.010000 -0.030000 0.000000\nC 0.748202 -0.230529 0.121307 0 0.010000 -0.030000 0.030000\nC -0.565579 0.523209 0.116543 0 0.060000 0.080000 0.010000\nO -1.668007 -0.279031 -0.194287 0 -0.010000 -0.040000 -0.010000\nN 1.928730 0.029692 -0.165664 0 -0.020000 0.010000 0.000000\nH -0.663376 1.010620 1.093315 0 0.539999 0.150000 0.030000\nH -0.497835 1.298230 -0.649498 0 -0.609998 0.020000 -0.100000\nH -1.723052 -0.993253 0.440733 0 -0.430000 -0.200000 -0.250000\n8\nfrq = 1351.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.010000 -0.010000 0.010000\nC 0.748202 -0.230529 0.121307 0 0.000000 -0.020000 -0.010000\nC -0.565579 0.523209 0.116543 0 0.130000 0.010000 -0.030000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.010000 0.040000\nN 1.928730 0.029692 -0.165664 0 -0.010000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 -0.850002 -0.020000 -0.130000\nH -0.497835 1.298230 -0.649498 0 -0.310000 0.170000 0.080000\nH -1.723052 -0.993253 0.440733 0 -0.270000 -0.130000 -0.140000\n8\nfrq = 1402.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.000000 0.010000 -0.010000\nC 0.748202 -0.230529 0.121307 0 0.000000 0.010000 0.000000\nC -0.565579 0.523209 0.116543 0 -0.050000 0.070000 -0.060000\nO -1.668007 -0.279031 -0.194287 0 0.030000 -0.040000 0.060000\nN 1.928730 0.029692 -0.165664 0 0.010000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 0.060000 -0.190000 0.070000\nH -0.497835 1.298230 -0.649498 0 0.639998 0.140000 0.060000\nH -1.723052 -0.993253 0.440733 0 -0.569998 -0.280000 -0.290000\n8\nfrq = 1484.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.000000 0.000000 0.000000\nC 0.748202 -0.230529 0.121307 0 0.000000 0.010000 0.000000\nC -0.565579 0.523209 0.116543 0 0.020000 0.070000 0.020000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.010000 0.000000\nN 1.928730 0.029692 -0.165664 0 -0.010000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 -0.120000 -0.609998 0.320000\nH -0.497835 1.298230 -0.649498 0 -0.070000 -0.470000 -0.520000\nH -1.723052 -0.993253 0.440733 0 0.020000 0.020000 0.010000\n8\nfrq = 1819.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.220000 -0.220000 0.110000\nC 0.748202 -0.230529 0.121307 0 0.690000 0.170000 -0.180000\nC -0.565579 0.523209 0.116543 0 -0.050000 -0.010000 0.020000\nO -1.668007 -0.279031 -0.194287 0 -0.020000 0.000000 0.000000\nN 1.928730 0.029692 -0.165664 0 -0.539999 -0.130000 0.140000\nH -0.663376 1.010620 1.093315 0 -0.030000 0.100000 -0.060000\nH -0.497835 1.298230 -0.649498 0 0.100000 0.010000 0.040000\nH -1.723052 -0.993253 0.440733 0 -0.010000 0.000000 0.000000\n8\nfrq = 2595.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.390000 0.840000 -0.360000\nC 0.748202 -0.230529 0.121307 0 0.040000 -0.040000 0.010000\nC -0.565579 0.523209 0.116543 0 0.000000 0.000000 0.000000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.000000 0.000000\nN 1.928730 0.029692 -0.165664 0 0.000000 -0.030000 0.010000\nH -0.663376 1.010620 1.093315 0 -0.010000 0.000000 0.000000\nH -0.497835 1.298230 -0.649498 0 -0.010000 0.000000 0.010000\nH -1.723052 -0.993253 0.440733 0 0.000000 0.000000 0.000000\n8\nfrq = 3025.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.000000 0.010000 0.000000\nC 0.748202 -0.230529 0.121307 0 0.000000 0.000000 0.000000\nC -0.565579 0.523209 0.116543 0 0.010000 -0.050000 -0.050000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.000000 0.000000\nN 1.928730 0.029692 -0.165664 0 0.000000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 -0.100000 0.400000 0.829999\nH -0.497835 1.298230 -0.649498 0 0.030000 0.260000 -0.280000\nH -1.723052 -0.993253 0.440733 0 0.000000 0.000000 0.000000\n8\nfrq = 3101.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 -0.010000 0.010000 0.000000\nC 0.748202 -0.230529 0.121307 0 0.000000 0.000000 0.000000\nC -0.565579 0.523209 0.116543 0 -0.010000 -0.040000 0.080000\nO -1.668007 -0.279031 -0.194287 0 0.000000 0.000000 0.000000\nN 1.928730 0.029692 -0.165664 0 0.000000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 0.040000 -0.170000 -0.320000\nH -0.497835 1.298230 -0.649498 0 0.050000 0.660000 -0.649999\nH -1.723052 -0.993253 0.440733 0 0.010000 0.000000 0.010000\n8\nfrq = 3906.00 cm-1 \nH 1.631474 -1.047267 0.402290 0 0.000000 0.000000 0.000000\nC 0.748202 -0.230529 0.121307 0 0.000000 0.000000 0.000000\nC -0.565579 0.523209 0.116543 0 0.000000 0.000000 0.000000\nO -1.668007 -0.279031 -0.194287 0 0.010000 0.050000 -0.040000\nN 1.928730 0.029692 -0.165664 0 0.000000 0.000000 0.000000\nH -0.663376 1.010620 1.093315 0 0.000000 0.000000 0.000000\nH -0.497835 1.298230 -0.649498 0 0.000000 -0.010000 0.010000\nH -1.723052 -0.993253 0.440733 0 -0.070000 -0.749998 0.660000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = -2058.00 cm-1 \nH -1.234659 1.995482 0.000000 0 -0.010000 -0.070000 0.000000\nC 0.000000 0.558087 0.000000 0 0.060000 -0.040000 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.010000 -0.010000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.020000 -0.030000 0.000000\nN -0.240644 1.766305 0.000000 0 0.000000 0.010000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.000000 -0.010000 0.000000\nH -1.054522 -1.114388 -0.896347 0 0.000000 -0.010000 0.000000\nH 1.180525 -0.026710 0.000000 0 -0.190000 0.979999 0.000000\n8\nfrq = 189.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 -0.660000\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.320000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.030000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 -0.130000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 -0.140000\nH -1.054522 -1.114388 0.896347 0 0.030000 -0.200000 -0.010000\nH -1.054522 -1.114388 -0.896347 0 -0.030000 0.200000 -0.010000\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 0.590001\n8\nfrq = 435.00 cm-1 \nH -1.234659 1.995482 0.000000 0 -0.340000 -0.590001 0.000000\nC 0.000000 0.558087 0.000000 0 0.260000 0.070000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.080000 0.200000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.060000 -0.170000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.210000 -0.030000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.000000 0.340000 0.000000\nH -1.054522 -1.114388 -0.896347 0 0.000000 0.340000 0.000000\nH 1.180525 -0.026710 0.000000 0 0.240000 -0.220000 0.000000\n8\nfrq = 632.00 cm-1 \nH -1.234659 1.995482 0.000000 0 -0.050000 -0.749998 0.000000\nC 0.000000 0.558087 0.000000 0 0.220000 -0.200000 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.200000 0.070000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.060000 0.380000 0.000000\nN -0.240644 1.766305 0.000000 0 0.060000 -0.280000 0.000000\nH -1.054522 -1.114388 0.896347 0 -0.140000 0.060000 0.030000\nH -1.054522 -1.114388 -0.896347 0 -0.140000 0.060000 -0.030000\nH 1.180525 -0.026710 0.000000 0 0.110000 -0.090000 0.000000\n8\nfrq = 632.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.590001\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.090000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.020000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 0.020000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 -0.100000\nH -1.054522 -1.114388 0.896347 0 -0.170000 -0.370000 -0.220000\nH -1.054522 -1.114388 -0.896347 0 0.170000 0.370000 -0.220000\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 -0.460000\n8\nfrq = 922.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.210000 0.649999 0.000000\nC 0.000000 0.558087 0.000000 0 -0.130000 -0.100000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.060000 0.220000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.060000 -0.030000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.020000 -0.190000 0.000000\nH -1.054522 -1.114388 0.896347 0 -0.050000 0.440000 0.000000\nH -1.054522 -1.114388 -0.896347 0 -0.050000 0.440000 0.000000\nH 1.180525 -0.026710 0.000000 0 -0.020000 0.150000 0.000000\n8\nfrq = 968.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.700001\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.020000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 -0.060000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 0.000000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 -0.070000\nH -1.054522 -1.114388 0.896347 0 0.110000 0.210000 0.080000\nH -1.054522 -1.114388 -0.896347 0 -0.110000 -0.210000 0.080000\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 0.609998\n8\nfrq = 1017.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.110000 0.380000 0.000000\nC 0.000000 0.558087 0.000000 0 -0.010000 -0.010000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.520000 -0.110000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.440000 0.160000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.020000 -0.090000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.370000 -0.070000 -0.040000\nH -1.054522 -1.114388 -0.896347 0 0.370000 -0.070000 0.040000\nH 1.180525 -0.026710 0.000000 0 0.190000 0.100000 0.000000\n8\nfrq = 1062.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.040000\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 -0.160000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.160000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 -0.040000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 0.020000\nH -1.054522 -1.114388 0.896347 0 -0.310000 -0.380000 -0.160000\nH -1.054522 -1.114388 -0.896347 0 0.310000 0.380000 -0.160000\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 0.639998\n8\nfrq = 1129.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.160000 0.910000 0.000000\nC 0.000000 0.558087 0.000000 0 0.190000 0.050000 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.090000 -0.060000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.010000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.100000 -0.040000 0.000000\nH -1.054522 -1.114388 0.896347 0 -0.020000 -0.190000 0.000000\nH -1.054522 -1.114388 -0.896347 0 -0.020000 -0.190000 0.000000\nH 1.180525 -0.026710 0.000000 0 0.100000 -0.050000 0.000000\n8\nfrq = 1150.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.030000\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.040000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.060000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 -0.050000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 -0.010000\nH -1.054522 -1.114388 0.896347 0 -0.520000 0.460000 -0.100000\nH -1.054522 -1.114388 -0.896347 0 0.520000 -0.460000 -0.100000\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 -0.100000\n8\nfrq = 1306.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.010000 -0.040000 0.000000\nC 0.000000 0.558087 0.000000 0 -0.030000 -0.010000 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.030000 0.180000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.020000 -0.030000 0.000000\nN -0.240644 1.766305 0.000000 0 0.010000 -0.030000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.370000 -0.590001 -0.020000\nH -1.054522 -1.114388 -0.896347 0 0.370000 -0.590001 0.020000\nH 1.180525 -0.026710 0.000000 0 -0.020000 -0.020000 0.000000\n8\nfrq = 1496.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.020000 0.000000\nC 0.000000 0.558087 0.000000 0 0.000000 -0.010000 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.070000 -0.040000 0.000000\nO 0.855674 -1.311300 0.000000 0 -0.010000 0.000000 0.000000\nN -0.240644 1.766305 0.000000 0 0.000000 0.010000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.510000 0.240000 0.420000\nH -1.054522 -1.114388 -0.896347 0 0.510000 0.240000 -0.420000\nH 1.180525 -0.026710 0.000000 0 -0.010000 -0.020000 0.000000\n8\nfrq = 1866.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.170000 -0.370000 0.000000\nC 0.000000 0.558087 0.000000 0 -0.060000 0.609998 0.000000\nC -0.499617 -0.827042 0.000000 0 -0.030000 -0.090000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.010000 -0.030000 0.000000\nN -0.240644 1.766305 0.000000 0 0.090000 -0.400000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.000000 0.010000 0.070000\nH -1.054522 -1.114388 -0.896347 0 0.000000 0.010000 -0.070000\nH 1.180525 -0.026710 0.000000 0 -0.480000 0.210000 0.000000\n8\nfrq = 2009.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.040000 0.000000\nC 0.000000 0.558087 0.000000 0 0.050000 -0.030000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.030000 0.010000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.010000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.010000 0.020000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.020000 0.020000 -0.020000\nH -1.054522 -1.114388 -0.896347 0 0.020000 0.020000 0.020000\nH 1.180525 -0.026710 0.000000 0 -0.969998 -0.220000 0.000000\n8\nfrq = 3045.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.000000\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.060000 0.030000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 0.000000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 0.000000\nH -1.054522 -1.114388 0.896347 0 -0.340000 -0.180000 0.590001\nH -1.054522 -1.114388 -0.896347 0 -0.340000 -0.180000 -0.590001\nH 1.180525 -0.026710 0.000000 0 -0.010000 0.000000 0.000000\n8\nfrq = 3096.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.000000 0.000000 0.000000\nC 0.000000 0.558087 0.000000 0 0.000000 0.000000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.100000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 0.000000\nN -0.240644 1.766305 0.000000 0 0.000000 0.000000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.350000 0.200000 -0.569998\nH -1.054522 -1.114388 -0.896347 0 -0.350000 -0.200000 -0.569998\nH 1.180525 -0.026710 0.000000 0 0.000000 0.000000 0.010000\n8\nfrq = 3471.00 cm-1 \nH -1.234659 1.995482 0.000000 0 0.960002 -0.260000 0.000000\nC 0.000000 0.558087 0.000000 0 0.000000 -0.010000 0.000000\nC -0.499617 -0.827042 0.000000 0 0.000000 0.000000 0.000000\nO 0.855674 -1.311300 0.000000 0 0.000000 0.000000 0.000000\nN -0.240644 1.766305 0.000000 0 -0.070000 0.020000 0.000000\nH -1.054522 -1.114388 0.896347 0 0.000000 0.000000 0.000000\nH -1.054522 -1.114388 -0.896347 0 0.000000 0.000000 0.000000\nH 1.180525 -0.026710 0.000000 0 0.010000 -0.010000 0.000000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = -1749.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.030000 -0.030000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.020000 0.000000 0.000000\nC 0.000000 0.960544 0.000000 0 -0.010000 -0.020000 0.000000\nO -1.237513 0.273600 0.000000 0 0.010000 -0.050000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.010000 0.020000 0.000000\nH 0.110074 1.592671 0.888239 0 0.020000 -0.010000 -0.010000\nH 0.110074 1.592671 -0.888239 0 0.020000 -0.010000 0.010000\nH -0.727107 -0.973573 0.000000 0 -0.550000 0.829999 0.000000\n8\nfrq = 283.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 0.470000\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 0.180000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 -0.120000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.130000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 -0.160000\nH 0.110074 1.592671 0.888239 0 -0.070000 0.380000 -0.390000\nH 0.110074 1.592671 -0.888239 0 0.070000 -0.380000 -0.390000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 -0.290000\n8\nfrq = 674.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 -0.140000 -0.270000 0.000000\nC 0.959880 -0.170729 0.000000 0 -0.150000 0.090000 0.000000\nC 0.000000 0.960544 0.000000 0 0.050000 0.210000 0.000000\nO -1.237513 0.273600 0.000000 0 0.450000 -0.380000 0.000000\nN 0.371932 -1.291733 0.000000 0 -0.380000 0.190000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.180000 0.210000 0.030000\nH 0.110074 1.592671 -0.888239 0 -0.180000 0.210000 -0.030000\nH -0.727107 -0.973573 0.000000 0 -0.090000 -0.390000 0.000000\n8\nfrq = 729.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 0.600002\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 -0.070000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 -0.080000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.040000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.050000\nH 0.110074 1.592671 0.888239 0 0.190000 -0.320000 0.140000\nH 0.110074 1.592671 -0.888239 0 -0.190000 0.320000 0.140000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 -0.560002\n8\nfrq = 835.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.380000 -0.320000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.360000 0.040000 0.000000\nC 0.000000 0.960544 0.000000 0 0.120000 -0.300000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.200000 -0.080000 0.000000\nN 0.371932 -1.291733 0.000000 0 -0.210000 0.410000 0.000000\nH 0.110074 1.592671 0.888239 0 0.030000 -0.280000 -0.020000\nH 0.110074 1.592671 -0.888239 0 0.030000 -0.280000 0.020000\nH -0.727107 -0.973573 0.000000 0 0.040000 -0.310000 0.000000\n8\nfrq = 964.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.230000 -0.660000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.180000 -0.130000 0.000000\nC 0.000000 0.960544 0.000000 0 -0.020000 0.250000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.090000 -0.040000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.000000 -0.050000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.340000 0.280000 0.010000\nH 0.110074 1.592671 -0.888239 0 -0.340000 0.280000 -0.010000\nH -0.727107 -0.973573 0.000000 0 0.050000 0.020000 0.000000\n8\nfrq = 1014.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 -0.539999\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 0.020000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 0.030000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.010000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.050000\nH 0.110074 1.592671 0.888239 0 -0.170000 0.090000 -0.020000\nH 0.110074 1.592671 -0.888239 0 0.170000 -0.090000 -0.020000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 -0.800000\n8\nfrq = 1073.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 -0.520000\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 0.190000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 -0.190000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.040000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 -0.050000\nH 0.110074 1.592671 0.888239 0 -0.030000 -0.520000 0.200000\nH 0.110074 1.592671 -0.888239 0 0.030000 0.520000 0.200000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 0.170000\n8\nfrq = 1083.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 -0.150000 0.200000 0.000000\nC 0.959880 -0.170729 0.000000 0 -0.140000 0.040000 0.000000\nC 0.000000 0.960544 0.000000 0 0.330000 0.180000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.230000 -0.180000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.030000 0.000000 0.000000\nH 0.110074 1.592671 0.888239 0 0.579999 0.070000 0.020000\nH 0.110074 1.592671 -0.888239 0 0.579999 0.070000 -0.020000\nH -0.727107 -0.973573 0.000000 0 -0.010000 -0.020000 0.000000\n8\nfrq = 1176.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 0.200000\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 -0.070000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 -0.030000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.040000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.010000\nH 0.110074 1.592671 0.888239 0 -0.679998 -0.070000 0.080000\nH 0.110074 1.592671 -0.888239 0 0.679998 0.070000 0.080000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 0.110000\n8\nfrq = 1279.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.030000 0.899998 0.000000\nC 0.959880 -0.170729 0.000000 0 0.090000 -0.050000 0.000000\nC 0.000000 0.960544 0.000000 0 0.060000 0.020000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.010000 0.000000 0.000000\nN 0.371932 -1.291733 0.000000 0 -0.080000 -0.050000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.260000 0.090000 -0.010000\nH 0.110074 1.592671 -0.888239 0 -0.260000 0.090000 0.010000\nH -0.727107 -0.973573 0.000000 0 0.000000 0.050000 0.000000\n8\nfrq = 1365.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 -0.110000 -0.270000 0.000000\nC 0.959880 -0.170729 0.000000 0 -0.110000 0.050000 0.000000\nC 0.000000 0.960544 0.000000 0 0.190000 -0.090000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.010000 0.030000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.050000 0.010000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.649999 0.040000 -0.010000\nH 0.110074 1.592671 -0.888239 0 -0.649999 0.040000 0.010000\nH -0.727107 -0.973573 0.000000 0 -0.030000 0.070000 0.000000\n8\nfrq = 1491.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.030000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.000000 -0.010000 0.000000\nC 0.000000 0.960544 0.000000 0 0.010000 0.080000 0.000000\nO -1.237513 0.273600 0.000000 0 0.000000 0.010000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.010000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.100000 -0.550000 0.430000\nH 0.110074 1.592671 -0.888239 0 -0.100000 -0.550000 -0.430000\nH -0.727107 -0.973573 0.000000 0 0.010000 0.040000 0.000000\n8\nfrq = 1719.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.310000 -0.470000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.200000 0.600002 0.000000\nC 0.000000 0.960544 0.000000 0 0.040000 -0.040000 0.000000\nO -1.237513 0.273600 0.000000 0 -0.030000 -0.010000 0.000000\nN 0.371932 -1.291733 0.000000 0 -0.200000 -0.420000 0.000000\nH 0.110074 1.592671 0.888239 0 0.060000 -0.110000 0.050000\nH 0.110074 1.592671 -0.888239 0 0.060000 -0.110000 -0.050000\nH -0.727107 -0.973573 0.000000 0 -0.170000 -0.030000 0.000000\n8\nfrq = 2085.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.020000 0.050000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.010000 -0.010000 0.000000\nC 0.000000 0.960544 0.000000 0 0.010000 0.020000 0.000000\nO -1.237513 0.273600 0.000000 0 0.000000 0.020000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.040000 0.000000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.010000 0.010000 0.020000\nH 0.110074 1.592671 -0.888239 0 -0.010000 0.010000 -0.020000\nH -0.727107 -0.973573 0.000000 0 -0.840000 -0.539999 0.000000\n8\nfrq = 3022.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 -0.040000 -0.010000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 0.000000\nC 0.000000 0.960544 0.000000 0 -0.010000 -0.070000 0.000000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.000000\nH 0.110074 1.592671 0.888239 0 0.060000 0.390000 0.579999\nH 0.110074 1.592671 -0.888239 0 0.060000 0.390000 -0.579999\nH -0.727107 -0.973573 0.000000 0 0.010000 0.000000 0.000000\n8\nfrq = 3059.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.000000 0.000000 0.000000\nC 0.959880 -0.170729 0.000000 0 0.000000 0.000000 0.000000\nC 0.000000 0.960544 0.000000 0 0.000000 0.000000 0.090000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.000000\nH 0.110074 1.592671 0.888239 0 -0.060000 -0.420000 -0.569998\nH 0.110074 1.592671 -0.888239 0 0.060000 0.420000 -0.569998\nH -0.727107 -0.973573 0.000000 0 0.000000 0.000000 0.000000\n8\nfrq = 3162.00 cm-1 \nH 2.044262 -0.097336 0.000000 0 0.990001 0.070000 0.000000\nC 0.959880 -0.170729 0.000000 0 -0.090000 -0.010000 0.000000\nC 0.000000 0.960544 0.000000 0 0.000000 -0.010000 0.000000\nO -1.237513 0.273600 0.000000 0 0.000000 0.000000 0.000000\nN 0.371932 -1.291733 0.000000 0 0.000000 0.000000 0.000000\nH 0.110074 1.592671 0.888239 0 0.000000 0.020000 0.020000\nH 0.110074 1.592671 -0.888239 0 0.000000 0.020000 -0.020000\nH -0.727107 -0.973573 0.000000 0 0.010000 0.000000 0.000000\nend 'model FRQS'","load data 'model FRQS'\n8\nfrq = -847.00 cm-1 \nH -1.493598 1.869746 0.069157 0 -0.340000 0.930003 0.040000\nC -0.806409 0.124404 -0.009840 0 0.060000 -0.140000 -0.010000\nC 0.604812 0.587634 0.021326 0 -0.020000 0.010000 0.000000\nO 1.512227 -0.467818 -0.096242 0 0.000000 0.010000 0.000000\nN -1.757172 -0.535337 -0.016105 0 -0.010000 0.040000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.020000 0.010000 0.000000\nH 0.744956 1.171540 0.936259 0 -0.020000 0.010000 0.000000\nH 1.391989 -1.077036 0.632630 0 -0.010000 0.000000 -0.010000\n8\nfrq = 164.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.020000 -0.040000 0.880001\nC -0.806409 0.124404 -0.009840 0 0.000000 -0.010000 0.030000\nC 0.604812 0.587634 0.021326 0 0.000000 0.000000 -0.090000\nO 1.512227 -0.467818 -0.096242 0 0.000000 -0.010000 0.050000\nN -1.757172 -0.535337 -0.016105 0 -0.010000 0.000000 -0.050000\nH 0.768620 1.253427 -0.824292 0 -0.050000 -0.140000 -0.220000\nH 0.744956 1.171540 0.936259 0 0.050000 0.160000 -0.200000\nH 1.391989 -1.077036 0.632630 0 0.090000 0.160000 0.200000\n8\nfrq = 247.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.260000 -0.170000 -0.180000\nC -0.806409 0.124404 -0.009840 0 -0.040000 -0.120000 0.020000\nC 0.604812 0.587634 0.021326 0 -0.010000 -0.100000 0.020000\nO 1.512227 -0.467818 -0.096242 0 0.170000 0.060000 -0.030000\nN -1.757172 -0.535337 -0.016105 0 -0.210000 0.120000 -0.020000\nH 0.768620 1.253427 -0.824292 0 -0.120000 -0.050000 0.040000\nH 0.744956 1.171540 0.936259 0 -0.060000 -0.100000 0.030000\nH 1.391989 -1.077036 0.632630 0 0.730000 0.340000 0.290000\n8\nfrq = 320.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.140000 -0.120000 0.280000\nC -0.806409 0.124404 -0.009840 0 -0.010000 -0.050000 -0.120000\nC 0.604812 0.587634 0.021326 0 -0.010000 -0.030000 -0.040000\nO 1.512227 -0.467818 -0.096242 0 0.120000 0.070000 0.060000\nN -1.757172 -0.535337 -0.016105 0 -0.080000 0.040000 0.080000\nH 0.768620 1.253427 -0.824292 0 0.040000 0.000000 0.000000\nH 0.744956 1.171540 0.936259 0 -0.160000 -0.050000 0.000000\nH 1.391989 -1.077036 0.632630 0 -0.569998 -0.480000 -0.500000\n8\nfrq = 405.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.050000 -0.030000 -0.370000\nC -0.806409 0.124404 -0.009840 0 0.010000 -0.030000 0.290000\nC 0.604812 0.587634 0.021326 0 0.000000 0.000000 -0.030000\nO 1.512227 -0.467818 -0.096242 0 0.040000 0.030000 0.000000\nN -1.757172 -0.535337 -0.016105 0 -0.030000 0.020000 -0.140000\nH 0.768620 1.253427 -0.824292 0 -0.270000 -0.250000 -0.290000\nH 0.744956 1.171540 0.936259 0 0.230000 0.280000 -0.250000\nH 1.391989 -1.077036 0.632630 0 -0.360000 -0.300000 -0.340000\n8\nfrq = 495.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.930003 0.350000 0.000000\nC -0.806409 0.124404 -0.009840 0 -0.010000 -0.010000 0.000000\nC 0.604812 0.587634 0.021326 0 -0.030000 0.010000 0.000000\nO 1.512227 -0.467818 -0.096242 0 -0.030000 0.020000 0.000000\nN -1.757172 -0.535337 -0.016105 0 0.020000 -0.050000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.040000 0.010000 0.000000\nH 0.744956 1.171540 0.936259 0 -0.040000 0.010000 0.000000\nH 1.391989 -1.077036 0.632630 0 -0.020000 0.030000 0.010000\n8\nfrq = 625.00 cm-1 \nH -1.493598 1.869746 0.069157 0 -0.260000 0.749998 0.030000\nC -0.806409 0.124404 -0.009840 0 -0.270000 0.300000 0.020000\nC 0.604812 0.587634 0.021326 0 -0.010000 -0.130000 -0.020000\nO 1.512227 -0.467818 -0.096242 0 0.200000 -0.030000 0.010000\nN -1.757172 -0.535337 -0.016105 0 0.010000 -0.130000 -0.010000\nH 0.768620 1.253427 -0.824292 0 0.060000 -0.150000 -0.010000\nH 0.744956 1.171540 0.936259 0 0.060000 -0.120000 -0.040000\nH 1.391989 -1.077036 0.632630 0 0.230000 -0.140000 -0.080000\n8\nfrq = 883.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.030000 0.090000 -0.010000\nC -0.806409 0.124404 -0.009840 0 -0.170000 -0.090000 0.010000\nC 0.604812 0.587634 0.021326 0 0.360000 0.290000 -0.010000\nO 1.512227 -0.467818 -0.096242 0 0.020000 -0.060000 -0.010000\nN -1.757172 -0.535337 -0.016105 0 -0.230000 -0.150000 -0.010000\nH 0.768620 1.253427 -0.824292 0 0.490000 0.310000 0.040000\nH 0.744956 1.171540 0.936259 0 0.440000 0.070000 0.110000\nH 1.391989 -1.077036 0.632630 0 -0.290000 0.150000 0.120000\n8\nfrq = 996.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.000000 0.010000 0.040000\nC -0.806409 0.124404 -0.009840 0 -0.010000 0.000000 -0.110000\nC 0.604812 0.587634 0.021326 0 0.040000 0.010000 0.180000\nO 1.512227 -0.467818 -0.096242 0 -0.030000 0.020000 -0.030000\nN -1.757172 -0.535337 -0.016105 0 -0.020000 -0.010000 0.020000\nH 0.768620 1.253427 -0.824292 0 -0.100000 -0.520000 -0.280000\nH 0.744956 1.171540 0.936259 0 0.230000 0.560002 -0.210000\nH 1.391989 -1.077036 0.632630 0 0.290000 -0.230000 -0.190000\n8\nfrq = 1120.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.110000 -0.090000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.010000 0.000000 -0.040000\nC 0.604812 0.587634 0.021326 0 -0.310000 0.350000 0.100000\nO 1.512227 -0.467818 -0.096242 0 0.250000 -0.310000 -0.060000\nN -1.757172 -0.535337 -0.016105 0 0.020000 0.020000 0.010000\nH 0.768620 1.253427 -0.824292 0 -0.520000 0.200000 -0.050000\nH 0.744956 1.171540 0.936259 0 -0.190000 0.430000 0.010000\nH 1.391989 -1.077036 0.632630 0 -0.150000 0.030000 0.190000\n8\nfrq = 1244.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.010000 -0.020000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.000000 -0.010000 0.060000\nC 0.604812 0.587634 0.021326 0 -0.030000 0.060000 -0.040000\nO 1.512227 -0.467818 -0.096242 0 -0.010000 -0.020000 0.010000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 -0.010000\nH 0.768620 1.253427 -0.824292 0 0.620000 -0.070000 0.000000\nH 0.744956 1.171540 0.936259 0 -0.500000 0.130000 0.000000\nH 1.391989 -1.077036 0.632630 0 0.420000 -0.330000 -0.190000\n8\nfrq = 1380.00 cm-1 \nH -1.493598 1.869746 0.069157 0 -0.020000 0.040000 0.000000\nC -0.806409 0.124404 -0.009840 0 -0.010000 0.020000 0.020000\nC 0.604812 0.587634 0.021326 0 0.100000 -0.050000 0.050000\nO 1.512227 -0.467818 -0.096242 0 0.010000 0.000000 -0.050000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.100000 -0.120000 -0.040000\nH 0.744956 1.171540 0.936259 0 -0.780002 0.290000 -0.010000\nH 1.391989 -1.077036 0.632630 0 -0.370000 0.300000 0.150000\n8\nfrq = 1420.00 cm-1 \nH -1.493598 1.869746 0.069157 0 -0.010000 0.030000 0.000000\nC -0.806409 0.124404 -0.009840 0 -0.010000 0.010000 -0.010000\nC 0.604812 0.587634 0.021326 0 0.100000 0.030000 -0.050000\nO 1.512227 -0.467818 -0.096242 0 -0.030000 -0.020000 0.050000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.710002 0.300000 0.000000\nH 0.744956 1.171540 0.936259 0 -0.280000 -0.040000 0.050000\nH 1.391989 -1.077036 0.632630 0 0.390000 -0.340000 -0.160000\n8\nfrq = 1490.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.000000 0.000000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.000000 0.000000 0.000000\nC 0.604812 0.587634 0.021326 0 0.010000 0.070000 0.010000\nO 1.512227 -0.467818 -0.096242 0 0.000000 0.010000 0.000000\nN -1.757172 -0.535337 -0.016105 0 0.010000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.090000 -0.529997 -0.470000\nH 0.744956 1.171540 0.936259 0 -0.120000 -0.560002 0.400000\nH 1.391989 -1.077036 0.632630 0 -0.010000 0.020000 0.010000\n8\nfrq = 2265.00 cm-1 \nH -1.493598 1.869746 0.069157 0 -0.100000 0.260000 0.010000\nC -0.806409 0.124404 -0.009840 0 0.649999 0.380000 0.000000\nC 0.604812 0.587634 0.021326 0 -0.080000 -0.030000 0.000000\nO 1.512227 -0.467818 -0.096242 0 -0.010000 0.000000 0.000000\nN -1.757172 -0.535337 -0.016105 0 -0.470000 -0.320000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.060000 -0.040000 -0.040000\nH 0.744956 1.171540 0.936259 0 -0.060000 -0.050000 0.040000\nH 1.391989 -1.077036 0.632630 0 0.010000 0.010000 0.010000\n8\nfrq = 3051.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.000000 0.000000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.000000 0.000000 0.000000\nC 0.604812 0.587634 0.021326 0 -0.020000 -0.050000 -0.050000\nO 1.512227 -0.467818 -0.096242 0 0.000000 0.000000 0.000000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 0.040000 0.160000 -0.230000\nH 0.744956 1.171540 0.936259 0 0.140000 0.490000 0.810001\nH 1.391989 -1.077036 0.632630 0 0.000000 0.000000 0.000000\n8\nfrq = 3136.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.000000 0.000000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.000000 0.000000 0.000000\nC 0.604812 0.587634 0.021326 0 0.010000 0.040000 -0.080000\nO 1.512227 -0.467818 -0.096242 0 0.000000 0.000000 0.000000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 -0.160000 -0.579999 0.749998\nH 0.744956 1.171540 0.936259 0 0.040000 0.140000 0.210000\nH 1.391989 -1.077036 0.632630 0 0.010000 0.000000 -0.010000\n8\nfrq = 3908.00 cm-1 \nH -1.493598 1.869746 0.069157 0 0.000000 0.000000 0.000000\nC -0.806409 0.124404 -0.009840 0 0.000000 0.000000 0.000000\nC 0.604812 0.587634 0.021326 0 0.000000 0.000000 0.000000\nO 1.512227 -0.467818 -0.096242 0 -0.010000 -0.040000 0.050000\nN -1.757172 -0.535337 -0.016105 0 0.000000 0.000000 0.000000\nH 0.768620 1.253427 -0.824292 0 0.000000 0.010000 -0.010000\nH 0.744956 1.171540 0.936259 0 0.000000 0.000000 0.000000\nH 1.391989 -1.077036 0.632630 0 0.110000 0.639998 -0.749998\nend 'model 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−
                  root.Bokeh.embed.embed_items(docs_json, render_items);
 
−
               
 
−
                  }
 
−
                  if (root.Bokeh !== undefined) {
 
−
                    embed_document(root);
 
−
                  } else {
 
−
                    var attempts = 0;
 
−
                    var timer = setInterval(function(root) {
 
−
                      if (root.Bokeh !== undefined) {
 
−
                        clearInterval(timer);
 
−
                        embed_document(root);
 
−
                      } else {
 
−
                        attempts++;
 
−
                        if (attempts > 100) {
 
−
                          clearInterval(timer);
 
−
                          console.log("Bokeh: ERROR: Unable to run BokehJS code because BokehJS library is missing");
 
−
                        }
 
−
                      }
 
−
                    }, 10, root)
 
−
                  }
 
−
                })(window);
 
−
              });
 
−
            };
 
−
            if (document.readyState != "loading") fn();
 
−
            else document.addEventListener("DOMContentLoaded", fn);
 
−
          })();
 
−
        </script>
 
−
   
 
−
  </body>
 
−
 
 
−
</html>
 

Latest revision as of 09:23, 29 May 2023

Here you will find useful jupyter notebooks on this subject.

You can run the notebooks at the following URLs:

Jupyter Notebook

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