Ethylene Bond Orbitals
Author: Dennis Svatunek
Date:
07.02.2024
Version:
1.0
License:
CC BY-NC
Description:
Ethylene Bond Orbitals
View Code
<script src="https://code.jquery.com/jquery-3.6.0.min.js"></script>
<script src="https://3Dmol.org/build/3Dmol-min.js"></script>
<div style="text-align: center;">
<div id="D0202" style="margin: auto; width: 500px; height: 400px;"></div>
</div>
<div id="buttonsContainer" style="display: flex; justify-content: center; margin-top: 20px; max-width: 500px; margin-left: auto; margin-right: auto;">
<div id="atomicOrbitals" style="margin-right: 20px; text-align: center;">
<p>Atomic Orbitals</p>
<div style="margin-bottom: 10px;"><button id="C1_p">C1 p<sub>z</sub>-orbital</button></div>
<div style="margin-bottom: 10px;"><button id="C2_p">C2 p<sub>z</sub>-orbital</button></div>
<div style="margin-bottom: 10px;"><button id="C1_sp2">C1 sp2 hybrid orbital</button></div>
<div><button id="C2_sp2">C2 sp2 hybrid orbital</button></div>
</div>
<div id="bondingOrbitals" style="text-align: center;">
<p>Bonding Orbitals</p>
<div style="margin-bottom: 10px;"><button id="orb_pi">pi orbital</button></div>
<div><button id="orb_sigma">sigma orbital</button></div>
</div>
</div>
<script>
(function() {
function decompressData(data) {
return data.split("\n").map(line => {
return line.split(/\s+/).map(item => {
if (item.startsWith("Z")) {
const count = parseInt(item.substring(1), 10);
return Array(count).fill("0").join(" ");
} else {
return item;
}
}).join(" ");
}).join("\n");
}
var C1_p = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:08:16 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
Z37516 -2.546E-02 -2.571E-02 -2.567E-02 -2.532E-02 Z20 2.532E-02 2.567E-02 2.571E-02 2.546E-02 Z30 -2.573E-02 -2.649E-02 -2.705E-02 -2.735E-02 -2.736E-02 -2.703E-02 -2.633E-02 -2.522E-02 Z16 2.522E-02 2.633E-02 2.703E-02 2.736E-02 2.735E-02 2.705E-02 2.649E-02 2.573E-02 Z27 -2.586E-02 -2.687E-02 -2.770E-02 -2.832E-02 -2.868E-02 -2.873E-02 -2.842E-02 -2.772E-02 -2.658E-02 Z16 2.658E-02 2.772E-02 2.842E-02 2.873E-02 2.868E-02 2.832E-02 2.770E-02 2.687E-02 2.586E-02 Z25 -2.542E-02 -2.661E-02 -2.766E-02 -2.855E-02 -2.921E-02 -2.961E-02 -2.969E-02 -2.940E-02 -2.870E-02 -2.755E-02 -2.591E-02 Z14 2.591E-02 2.755E-02 2.870E-02 2.940E-02 2.969E-02 2.961E-02 2.921E-02 2.855E-02 2.766E-02 2.661E-02 2.542E-02 Z24 -2.577E-02 -2.699E-02 -2.807E-02 -2.898E-02 -2.967E-02 -3.009E-02 -3.019E-02 -2.991E-02 -2.921E-02 -2.805E-02 -2.639E-02 Z14 2.639E-02 2.805E-02 2.921E-02 2.991E-02 3.019E-02 3.009E-02 2.967E-02 2.898E-02 2.807E-02 2.699E-02 2.577E-02 Z24 -2.577E-02 -2.699E-02 -2.807E-02 -2.898E-02 -2.967E-02 -3.009E-02 -3.019E-02 -2.991E-02 -2.921E-02 -2.805E-02 -2.639E-02 Z14 2.639E-02 2.805E-02 2.921E-02 2.991E-02 3.019E-02 3.009E-02 2.967E-02 2.898E-02 2.807E-02 2.699E-02 2.577E-02 Z24 -2.542E-02 -2.661E-02 -2.766E-02 -2.855E-02 -2.921E-02 -2.961E-02 -2.969E-02 -2.940E-02 -2.870E-02 -2.755E-02 -2.591E-02 Z14 2.591E-02 2.755E-02 2.870E-02 2.940E-02 2.969E-02 2.961E-02 2.921E-02 2.855E-02 2.766E-02 2.661E-02 2.542E-02 Z25 -2.586E-02 -2.687E-02 -2.770E-02 -2.832E-02 -2.868E-02 -2.873E-02 -2.842E-02 -2.772E-02 -2.658E-02 Z16 2.658E-02 2.772E-02 2.842E-02 2.873E-02 2.868E-02 2.832E-02 2.770E-02 2.687E-02 2.586E-02 Z27 -2.573E-02 -2.649E-02 -2.705E-02 -2.735E-02 -2.736E-02 -2.703E-02 -2.633E-02 -2.522E-02 Z16 2.522E-02 2.633E-02 2.703E-02 2.736E-02 2.735E-02 2.705E-02 2.649E-02 2.573E-02 Z30 -2.546E-02 -2.571E-02 -2.567E-02 -2.532E-02 Z20 2.532E-02 2.567E-02 2.571E-02 2.546E-02 Z2910 -2.590E-02 -2.667E-02 -2.723E-02 -2.754E-02 -2.756E-02 -2.724E-02 -2.653E-02 -2.542E-02 Z16 2.542E-02 2.653E-02 2.724E-02 2.756E-02 2.754E-02 2.723E-02 2.667E-02 2.590E-02 Z26 -2.593E-02 -2.716E-02 -2.826E-02 -2.918E-02 -2.988E-02 -3.031E-02 -3.042E-02 -3.015E-02 -2.945E-02 -2.828E-02 -2.661E-02 Z14 2.661E-02 2.828E-02 2.945E-02 3.015E-02 3.042E-02 3.031E-02 2.988E-02 2.918E-02 2.826E-02 2.716E-02 2.593E-02 Z23 -2.634E-02 -2.782E-02 -2.920E-02 -3.045E-02 -3.153E-02 -3.237E-02 -3.291E-02 -3.311E-02 -3.290E-02 -3.221E-02 -3.100E-02 -2.924E-02 -2.689E-02 Z12 2.689E-02 2.924E-02 3.100E-02 3.221E-02 3.290E-02 3.311E-02 3.291E-02 3.237E-02 3.153E-02 3.045E-02 2.920E-02 2.782E-02 2.634E-02 Z21 -2.616E-02 -2.783E-02 -2.945E-02 -3.098E-02 -3.237E-02 -3.358E-02 -3.455E-02 -3.522E-02 -3.551E-02 -3.535E-02 -3.468E-02 -3.345E-02 -3.159E-02 -2.910E-02 -2.597E-02 Z10 2.597E-02 2.910E-02 3.159E-02 3.345E-02 3.468E-02 3.535E-02 3.551E-02 3.522E-02 3.455E-02 3.358E-02 3.237E-02 3.098E-02 2.945E-02 2.783E-02 2.616E-02 Z19 -2.545E-02 -2.725E-02 -2.903E-02 -3.076E-02 -3.241E-02 -3.392E-02 -3.525E-02 -3.633E-02 -3.709E-02 -3.746E-02 -3.735E-02 -3.671E-02 -3.545E-02 -3.353E-02 -3.092E-02 -2.762E-02 Z10 2.762E-02 3.092E-02 3.353E-02 3.545E-02 3.671E-02 3.735E-02 3.746E-02 3.709E-02 3.633E-02 3.525E-02 3.392E-02 3.241E-02 3.076E-02 2.903E-02 2.725E-02 2.545E-02 Z18 -2.614E-02 -2.801E-02 -2.987E-02 -3.168E-02 -3.341E-02 -3.500E-02 -3.642E-02 -3.758E-02 -3.841E-02 -3.884E-02 -3.877E-02 -3.814E-02 -3.687E-02 -3.491E-02 -3.222E-02 -2.880E-02 Z10 2.880E-02 3.222E-02 3.491E-02 3.687E-02 3.814E-02 3.877E-02 3.884E-02 3.841E-02 3.758E-02 3.642E-02 3.500E-02 3.341E-02 3.168E-02 2.987E-02 2.801E-02 2.614E-02 Z18 -2.649E-02 -2.840E-02 -3.030E-02 -3.215E-02 -3.392E-02 -3.556E-02 -3.702E-02 -3.822E-02 -3.910E-02 -3.955E-02 -3.951E-02 -3.889E-02 -3.761E-02 -3.563E-02 -3.290E-02 -2.942E-02 -2.522E-02 Z8 2.522E-02 2.942E-02 3.290E-02 3.563E-02 3.761E-02 3.889E-02 3.951E-02 3.955E-02 3.910E-02 3.822E-02 3.702E-02 3.556E-02 3.392E-02 3.215E-02 3.030E-02 2.840E-02 2.649E-02 Z18 -2.649E-02 -2.840E-02 -3.030E-02 -3.215E-02 -3.392E-02 -3.556E-02 -3.702E-02 -3.822E-02 -3.910E-02 -3.955E-02 -3.951E-02 -3.889E-02 -3.761E-02 -3.563E-02 -3.290E-02 -2.942E-02 -2.522E-02 Z8 2.522E-02 2.942E-02 3.290E-02 3.563E-02 3.761E-02 3.889E-02 3.951E-02 3.955E-02 3.910E-02 3.822E-02 3.702E-02 3.556E-02 3.392E-02 3.215E-02 3.030E-02 2.840E-02 2.649E-02 Z18 -2.614E-02 -2.801E-02 -2.987E-02 -3.168E-02 -3.341E-02 -3.500E-02 -3.642E-02 -3.758E-02 -3.841E-02 -3.884E-02 -3.877E-02 -3.814E-02 -3.687E-02 -3.491E-02 -3.222E-02 -2.880E-02 Z10 2.880E-02 3.222E-02 3.491E-02 3.687E-02 3.814E-02 3.877E-02 3.884E-02 3.841E-02 3.758E-02 3.642E-02 3.500E-02 3.341E-02 3.168E-02 2.987E-02 2.801E-02 2.614E-02 Z18 -2.545E-02 -2.725E-02 -2.903E-02 -3.076E-02 -3.241E-02 -3.392E-02 -3.525E-02 -3.633E-02 -3.709E-02 -3.746E-02 -3.735E-02 -3.671E-02 -3.545E-02 -3.353E-02 -3.092E-02 -2.762E-02 Z10 2.762E-02 3.092E-02 3.353E-02 3.545E-02 3.671E-02 3.735E-02 3.746E-02 3.709E-02 3.633E-02 3.525E-02 3.392E-02 3.241E-02 3.076E-02 2.903E-02 2.725E-02 2.545E-02 Z19 -2.616E-02 -2.783E-02 -2.945E-02 -3.098E-02 -3.237E-02 -3.358E-02 -3.455E-02 -3.522E-02 -3.551E-02 -3.535E-02 -3.468E-02 -3.345E-02 -3.159E-02 -2.910E-02 -2.597E-02 Z10 2.597E-02 2.910E-02 3.159E-02 3.345E-02 3.468E-02 3.535E-02 3.551E-02 3.522E-02 3.455E-02 3.358E-02 3.237E-02 3.098E-02 2.945E-02 2.783E-02 2.616E-02 Z21 -2.634E-02 -2.782E-02 -2.920E-02 -3.045E-02 -3.153E-02 -3.237E-02 -3.292E-02 -3.311E-02 -3.290E-02 -3.221E-02 -3.101E-02 -2.924E-02 -2.689E-02 Z12 2.689E-02 2.924E-02 3.101E-02 3.221E-02 3.290E-02 3.311E-02 3.292E-02 3.237E-02 3.153E-02 3.045E-02 2.920E-02 2.782E-02 2.634E-02 Z23 -2.593E-02 -2.716E-02 -2.826E-02 -2.918E-02 -2.989E-02 -3.031E-02 -3.042E-02 -3.015E-02 -2.945E-02 -2.828E-02 -2.661E-02 Z14 2.661E-02 2.828E-02 2.945E-02 3.015E-02 3.042E-02 3.031E-02 2.989E-02 2.918E-02 2.826E-02 2.716E-02 2.593E-02 Z26 -2.590E-02 -2.667E-02 -2.723E-02 -2.755E-02 -2.756E-02 -2.724E-02 -2.653E-02 -2.542E-02 Z16 2.542E-02 2.653E-02 2.724E-02 2.756E-02 2.755E-02 2.723E-02 2.667E-02 2.590E-02 Z2668 -2.559E-02 -2.635E-02 -2.689E-02 -2.719E-02 -2.720E-02 -2.687E-02 -2.616E-02 -2.505E-02 Z16 2.505E-02 2.616E-02 2.687E-02 2.720E-02 2.719E-02 2.689E-02 2.635E-02 2.559E-02 Z26 -2.636E-02 -2.763E-02 -2.876E-02 -2.971E-02 -3.044E-02 -3.090E-02 -3.102E-02 -3.076E-02 -3.007E-02 -2.889E-02 -2.720E-02 Z14 2.720E-02 2.889E-02 3.007E-02 3.076E-02 3.102E-02 3.090E-02 3.044E-02 2.971E-02 2.876E-02 2.763E-02 2.636E-02 Z22 -2.587E-02 -2.752E-02 -2.911E-02 -3.060E-02 -3.196E-02 -3.314E-02 -3.409E-02 -3.473E-02 -3.499E-02 -3.483E-02 -3.415E-02 -3.292E-02 -3.109E-02 -2.863E-02 -2.554E-02 Z10 2.554E-02 2.863E-02 3.109E-02 3.292E-02 3.415E-02 3.483E-02 3.499E-02 3.473E-02 3.409E-02 3.314E-02 3.196E-02 3.060E-02 2.911E-02 2.752E-02 2.587E-02 Z19 -2.620E-02 -2.808E-02 -2.994E-02 -3.176E-02 -3.350E-02 -3.510E-02 -3.652E-02 -3.769E-02 -3.853E-02 -3.896E-02 -3.890E-02 -3.827E-02 -3.700E-02 -3.503E-02 -3.234E-02 -2.891E-02 Z10 2.891E-02 3.234E-02 3.503E-02 3.700E-02 3.827E-02 3.890E-02 3.896E-02 3.853E-02 3.769E-02 3.652E-02 3.510E-02 3.350E-02 3.176E-02 2.994E-02 2.808E-02 2.620E-02 Z17 -2.598E-02 -2.803E-02 -3.010E-02 -3.218E-02 -3.422E-02 -3.619E-02 -3.804E-02 -3.970E-02 -4.110E-02 -4.214E-02 -4.274E-02 -4.280E-02 -4.223E-02 -4.093E-02 -3.884E-02 -3.593E-02 -3.218E-02 -2.762E-02 Z8 2.762E-02 3.218E-02 3.593E-02 3.884E-02 4.093E-02 4.223E-02 4.280E-02 4.274E-02 4.214E-02 4.110E-02 3.970E-02 3.804E-02 3.619E-02 3.422E-02 3.218E-02 3.010E-02 2.803E-02 2.598E-02 Z15 -2.524E-02 -2.740E-02 -2.961E-02 -3.186E-02 -3.412E-02 -3.637E-02 -3.856E-02 -4.063E-02 -4.252E-02 -4.413E-02 -4.537E-02 -4.613E-02 -4.631E-02 -4.579E-02 -4.447E-02 -4.228E-02 -3.918E-02 -3.514E-02 -3.020E-02 Z8 3.020E-02 3.514E-02 3.918E-02 4.228E-02 4.447E-02 4.579E-02 4.631E-02 4.613E-02 4.537E-02 4.413E-02 4.252E-02 4.063E-02 3.856E-02 3.637E-02 3.412E-02 3.186E-02 2.961E-02 2.740E-02 2.524E-02 Z14 -2.625E-02 -2.852E-02 -3.087E-02 -3.326E-02 -3.569E-02 -3.811E-02 -4.048E-02 -4.274E-02 -4.481E-02 -4.660E-02 -4.801E-02 -4.891E-02 -4.919E-02 -4.872E-02 -4.740E-02 -4.513E-02 -4.187E-02 -3.760E-02 -3.234E-02 -2.620E-02 Z6 2.620E-02 3.234E-02 3.760E-02 4.187E-02 4.513E-02 4.740E-02 4.872E-02 4.919E-02 4.891E-02 4.801E-02 4.660E-02 4.481E-02 4.274E-02 4.048E-02 3.811E-02 3.569E-02 3.326E-02 3.087E-02 2.852E-02 2.625E-02 Z14 -2.695E-02 -2.931E-02 -3.174E-02 -3.424E-02 -3.678E-02 -3.932E-02 -4.182E-02 -4.422E-02 -4.643E-02 -4.835E-02 -4.988E-02 -5.089E-02 -5.124E-02 -5.081E-02 -4.949E-02 -4.717E-02 -4.380E-02 -3.935E-02 -3.388E-02 -2.746E-02 Z6 2.746E-02 3.388E-02 3.935E-02 4.380E-02 4.717E-02 4.949E-02 5.081E-02 5.124E-02 5.089E-02 4.988E-02 4.835E-02 4.643E-02 4.422E-02 4.182E-02 3.932E-02 3.678E-02 3.424E-02 3.174E-02 2.931E-02 2.695E-02 Z13 -2.501E-02 -2.731E-02 -2.971E-02 -3.219E-02 -3.475E-02 -3.734E-02 -3.995E-02 -4.252E-02 -4.499E-02 -4.727E-02 -4.926E-02 -5.086E-02 -5.192E-02 -5.231E-02 -5.191E-02 -5.058E-02 -4.823E-02 -4.480E-02 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-3.973E-02 -3.970E-02 -3.908E-02 -3.780E-02 -3.581E-02 -3.307E-02 -2.957E-02 -2.536E-02 Z8 2.536E-02 2.957E-02 3.307E-02 3.581E-02 3.780E-02 3.908E-02 3.970E-02 3.973E-02 3.927E-02 3.839E-02 3.717E-02 3.570E-02 3.405E-02 3.227E-02 3.040E-02 2.850E-02 2.658E-02 Z18 -2.553E-02 -2.734E-02 -2.913E-02 -3.087E-02 -3.253E-02 -3.405E-02 -3.539E-02 -3.648E-02 -3.725E-02 -3.762E-02 -3.753E-02 -3.688E-02 -3.562E-02 -3.370E-02 -3.108E-02 -2.777E-02 Z10 2.777E-02 3.108E-02 3.370E-02 3.562E-02 3.688E-02 3.753E-02 3.762E-02 3.725E-02 3.648E-02 3.539E-02 3.405E-02 3.253E-02 3.087E-02 2.913E-02 2.734E-02 2.553E-02 Z19 -2.590E-02 -2.754E-02 -2.914E-02 -3.063E-02 -3.200E-02 -3.318E-02 -3.413E-02 -3.477E-02 -3.504E-02 -3.487E-02 -3.420E-02 -3.297E-02 -3.113E-02 -2.867E-02 -2.558E-02 Z10 2.558E-02 2.867E-02 3.113E-02 3.297E-02 3.420E-02 3.487E-02 3.504E-02 3.477E-02 3.413E-02 3.318E-02 3.200E-02 3.063E-02 2.914E-02 2.754E-02 2.590E-02 Z21 -2.571E-02 -2.714E-02 -2.847E-02 -2.966E-02 -3.068E-02 -3.147E-02 -3.197E-02 -3.213E-02 -3.190E-02 -3.120E-02 -3.001E-02 -2.828E-02 -2.599E-02 Z12 2.599E-02 2.828E-02 3.001E-02 3.120E-02 3.190E-02 3.213E-02 3.197E-02 3.147E-02 3.068E-02 2.966E-02 2.847E-02 2.714E-02 2.571E-02 Z24 -2.612E-02 -2.714E-02 -2.799E-02 -2.863E-02 -2.900E-02 -2.906E-02 -2.876E-02 -2.806E-02 -2.691E-02 -2.530E-02 Z14 2.530E-02 2.691E-02 2.806E-02 2.876E-02 2.906E-02 2.900E-02 2.863E-02 2.799E-02 2.714E-02 2.612E-02 Z28 -2.524E-02 -2.573E-02 -2.598E-02 -2.596E-02 -2.561E-02 Z20 2.561E-02 2.596E-02 2.598E-02 2.573E-02 2.524E-02 Z2792 -2.513E-02 -2.508E-02 Z22 2.508E-02 2.513E-02 Z31 -2.556E-02 -2.631E-02 -2.685E-02 -2.715E-02 -2.715E-02 -2.682E-02 -2.612E-02 -2.501E-02 Z16 2.501E-02 2.612E-02 2.682E-02 2.715E-02 2.715E-02 2.685E-02 2.631E-02 2.556E-02 Z27 -2.606E-02 -2.708E-02 -2.792E-02 -2.855E-02 -2.892E-02 -2.898E-02 -2.868E-02 -2.798E-02 -2.683E-02 -2.522E-02 Z14 2.522E-02 2.683E-02 2.798E-02 2.868E-02 2.898E-02 2.892E-02 2.855E-02 2.792E-02 2.708E-02 2.606E-02 Z25 -2.596E-02 -2.719E-02 -2.829E-02 -2.922E-02 -2.992E-02 -3.035E-02 -3.046E-02 -3.019E-02 -2.949E-02 -2.832E-02 -2.665E-02 Z14 2.665E-02 2.832E-02 2.949E-02 3.019E-02 3.046E-02 3.035E-02 2.992E-02 2.922E-02 2.829E-02 2.719E-02 2.596E-02 Z23 -2.530E-02 -2.669E-02 -2.799E-02 -2.915E-02 -3.013E-02 -3.088E-02 -3.136E-02 -3.150E-02 -3.125E-02 -3.056E-02 -2.937E-02 -2.766E-02 -2.541E-02 Z12 2.541E-02 2.766E-02 2.937E-02 3.056E-02 3.125E-02 3.150E-02 3.136E-02 3.088E-02 3.013E-02 2.915E-02 2.799E-02 2.669E-02 2.530E-02 Z22 -2.565E-02 -2.707E-02 -2.840E-02 -2.959E-02 -3.060E-02 -3.138E-02 -3.188E-02 -3.204E-02 -3.180E-02 -3.111E-02 -2.992E-02 -2.819E-02 -2.591E-02 Z12 2.591E-02 2.819E-02 2.992E-02 3.111E-02 3.180E-02 3.204E-02 3.188E-02 3.138E-02 3.060E-02 2.959E-02 2.840E-02 2.707E-02 2.565E-02 Z22 -2.565E-02 -2.707E-02 -2.840E-02 -2.959E-02 -3.060E-02 -3.138E-02 -3.188E-02 -3.204E-02 -3.180E-02 -3.111E-02 -2.992E-02 -2.819E-02 -2.591E-02 Z12 2.591E-02 2.819E-02 2.992E-02 3.111E-02 3.180E-02 3.204E-02 3.188E-02 3.138E-02 3.060E-02 2.959E-02 2.840E-02 2.707E-02 2.565E-02 Z22 -2.530E-02 -2.669E-02 -2.799E-02 -2.915E-02 -3.013E-02 -3.088E-02 -3.136E-02 -3.150E-02 -3.125E-02 -3.056E-02 -2.937E-02 -2.766E-02 -2.541E-02 Z12 2.541E-02 2.766E-02 2.937E-02 3.056E-02 3.125E-02 3.150E-02 3.136E-02 3.088E-02 3.013E-02 2.915E-02 2.799E-02 2.669E-02 2.530E-02 Z23 -2.596E-02 -2.719E-02 -2.829E-02 -2.922E-02 -2.992E-02 -3.035E-02 -3.046E-02 -3.019E-02 -2.949E-02 -2.832E-02 -2.665E-02 Z14 2.665E-02 2.832E-02 2.949E-02 3.019E-02 3.046E-02 3.035E-02 2.992E-02 2.922E-02 2.829E-02 2.719E-02 2.596E-02 Z25 -2.606E-02 -2.708E-02 -2.792E-02 -2.855E-02 -2.892E-02 -2.898E-02 -2.868E-02 -2.798E-02 -2.683E-02 -2.522E-02 Z14 2.522E-02 2.683E-02 2.798E-02 2.868E-02 2.898E-02 2.892E-02 2.855E-02 2.792E-02 2.708E-02 2.606E-02 Z27 -2.556E-02 -2.631E-02 -2.685E-02 -2.715E-02 -2.715E-02 -2.682E-02 -2.612E-02 -2.501E-02 Z16 2.501E-02 2.612E-02 2.682E-02 2.715E-02 2.715E-02 2.685E-02 2.631E-02 2.556E-02 Z31 -2.513E-02 -2.508E-02 Z22 2.508E-02 2.513E-02 Z87857`;
var C2_p = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:08:18 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
Z87857 -2.513E-02 -2.508E-02 Z22 2.508E-02 2.513E-02 Z31 -2.556E-02 -2.631E-02 -2.685E-02 -2.715E-02 -2.715E-02 -2.682E-02 -2.612E-02 -2.501E-02 Z16 2.501E-02 2.612E-02 2.682E-02 2.715E-02 2.715E-02 2.685E-02 2.631E-02 2.556E-02 Z27 -2.606E-02 -2.708E-02 -2.792E-02 -2.855E-02 -2.892E-02 -2.898E-02 -2.868E-02 -2.798E-02 -2.683E-02 -2.522E-02 Z14 2.522E-02 2.683E-02 2.798E-02 2.868E-02 2.898E-02 2.892E-02 2.855E-02 2.792E-02 2.708E-02 2.606E-02 Z25 -2.596E-02 -2.719E-02 -2.829E-02 -2.922E-02 -2.992E-02 -3.035E-02 -3.046E-02 -3.019E-02 -2.949E-02 -2.832E-02 -2.665E-02 Z14 2.665E-02 2.832E-02 2.949E-02 3.019E-02 3.046E-02 3.035E-02 2.992E-02 2.922E-02 2.829E-02 2.719E-02 2.596E-02 Z23 -2.530E-02 -2.669E-02 -2.799E-02 -2.915E-02 -3.013E-02 -3.088E-02 -3.136E-02 -3.150E-02 -3.125E-02 -3.056E-02 -2.937E-02 -2.766E-02 -2.541E-02 Z12 2.541E-02 2.766E-02 2.937E-02 3.056E-02 3.125E-02 3.150E-02 3.136E-02 3.088E-02 3.013E-02 2.915E-02 2.799E-02 2.669E-02 2.530E-02 Z22 -2.565E-02 -2.707E-02 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3.035E-02 2.992E-02 2.922E-02 2.829E-02 2.719E-02 2.596E-02 Z25 -2.606E-02 -2.708E-02 -2.792E-02 -2.855E-02 -2.892E-02 -2.898E-02 -2.868E-02 -2.798E-02 -2.683E-02 -2.522E-02 Z14 2.522E-02 2.683E-02 2.798E-02 2.868E-02 2.898E-02 2.892E-02 2.855E-02 2.792E-02 2.708E-02 2.606E-02 Z27 -2.556E-02 -2.631E-02 -2.685E-02 -2.715E-02 -2.715E-02 -2.682E-02 -2.612E-02 -2.501E-02 Z16 2.501E-02 2.612E-02 2.682E-02 2.715E-02 2.715E-02 2.685E-02 2.631E-02 2.556E-02 Z31 -2.513E-02 -2.508E-02 Z22 2.508E-02 2.513E-02 Z2792 -2.524E-02 -2.573E-02 -2.598E-02 -2.596E-02 -2.561E-02 Z20 2.561E-02 2.596E-02 2.598E-02 2.573E-02 2.524E-02 Z28 -2.612E-02 -2.714E-02 -2.799E-02 -2.863E-02 -2.900E-02 -2.906E-02 -2.876E-02 -2.806E-02 -2.691E-02 -2.530E-02 Z14 2.530E-02 2.691E-02 2.806E-02 2.876E-02 2.906E-02 2.900E-02 2.863E-02 2.799E-02 2.714E-02 2.612E-02 Z24 -2.571E-02 -2.714E-02 -2.847E-02 -2.966E-02 -3.068E-02 -3.147E-02 -3.197E-02 -3.213E-02 -3.190E-02 -3.120E-02 -3.001E-02 -2.828E-02 -2.599E-02 Z12 2.599E-02 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-3.890E-02 -3.827E-02 -3.700E-02 -3.503E-02 -3.234E-02 -2.891E-02 Z10 2.891E-02 3.234E-02 3.503E-02 3.700E-02 3.827E-02 3.890E-02 3.896E-02 3.853E-02 3.769E-02 3.652E-02 3.510E-02 3.350E-02 3.176E-02 2.994E-02 2.808E-02 2.620E-02 Z19 -2.587E-02 -2.752E-02 -2.911E-02 -3.060E-02 -3.196E-02 -3.314E-02 -3.409E-02 -3.473E-02 -3.499E-02 -3.483E-02 -3.415E-02 -3.292E-02 -3.109E-02 -2.863E-02 -2.554E-02 Z10 2.554E-02 2.863E-02 3.109E-02 3.292E-02 3.415E-02 3.483E-02 3.499E-02 3.473E-02 3.409E-02 3.314E-02 3.196E-02 3.060E-02 2.911E-02 2.752E-02 2.587E-02 Z22 -2.636E-02 -2.763E-02 -2.876E-02 -2.971E-02 -3.044E-02 -3.090E-02 -3.102E-02 -3.076E-02 -3.007E-02 -2.889E-02 -2.720E-02 Z14 2.720E-02 2.889E-02 3.007E-02 3.076E-02 3.102E-02 3.090E-02 3.044E-02 2.971E-02 2.876E-02 2.763E-02 2.636E-02 Z26 -2.559E-02 -2.635E-02 -2.689E-02 -2.719E-02 -2.720E-02 -2.687E-02 -2.616E-02 -2.505E-02 Z16 2.505E-02 2.616E-02 2.687E-02 2.720E-02 2.719E-02 2.689E-02 2.635E-02 2.559E-02 Z2668 -2.590E-02 -2.667E-02 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3.392E-02 3.215E-02 3.030E-02 2.840E-02 2.649E-02 Z18 -2.649E-02 -2.840E-02 -3.030E-02 -3.215E-02 -3.392E-02 -3.556E-02 -3.702E-02 -3.822E-02 -3.910E-02 -3.955E-02 -3.951E-02 -3.889E-02 -3.761E-02 -3.563E-02 -3.290E-02 -2.942E-02 -2.522E-02 Z8 2.522E-02 2.942E-02 3.290E-02 3.563E-02 3.761E-02 3.889E-02 3.951E-02 3.955E-02 3.910E-02 3.822E-02 3.702E-02 3.556E-02 3.392E-02 3.215E-02 3.030E-02 2.840E-02 2.649E-02 Z18 -2.614E-02 -2.801E-02 -2.987E-02 -3.168E-02 -3.341E-02 -3.500E-02 -3.642E-02 -3.758E-02 -3.841E-02 -3.884E-02 -3.877E-02 -3.814E-02 -3.687E-02 -3.491E-02 -3.222E-02 -2.880E-02 Z10 2.880E-02 3.222E-02 3.491E-02 3.687E-02 3.814E-02 3.877E-02 3.884E-02 3.841E-02 3.758E-02 3.642E-02 3.500E-02 3.341E-02 3.168E-02 2.987E-02 2.801E-02 2.614E-02 Z18 -2.545E-02 -2.725E-02 -2.903E-02 -3.076E-02 -3.241E-02 -3.392E-02 -3.525E-02 -3.633E-02 -3.709E-02 -3.746E-02 -3.735E-02 -3.671E-02 -3.545E-02 -3.353E-02 -3.092E-02 -2.762E-02 Z10 2.762E-02 3.092E-02 3.353E-02 3.545E-02 3.671E-02 3.735E-02 3.746E-02 3.709E-02 3.633E-02 3.525E-02 3.392E-02 3.241E-02 3.076E-02 2.903E-02 2.725E-02 2.545E-02 Z19 -2.616E-02 -2.783E-02 -2.945E-02 -3.098E-02 -3.237E-02 -3.358E-02 -3.455E-02 -3.522E-02 -3.551E-02 -3.535E-02 -3.468E-02 -3.345E-02 -3.159E-02 -2.910E-02 -2.597E-02 Z10 2.597E-02 2.910E-02 3.159E-02 3.345E-02 3.468E-02 3.535E-02 3.551E-02 3.522E-02 3.455E-02 3.358E-02 3.237E-02 3.098E-02 2.945E-02 2.783E-02 2.616E-02 Z21 -2.634E-02 -2.782E-02 -2.920E-02 -3.045E-02 -3.153E-02 -3.237E-02 -3.291E-02 -3.311E-02 -3.290E-02 -3.221E-02 -3.100E-02 -2.924E-02 -2.689E-02 Z12 2.689E-02 2.924E-02 3.100E-02 3.221E-02 3.290E-02 3.311E-02 3.291E-02 3.237E-02 3.153E-02 3.045E-02 2.920E-02 2.782E-02 2.634E-02 Z23 -2.593E-02 -2.716E-02 -2.826E-02 -2.918E-02 -2.988E-02 -3.031E-02 -3.042E-02 -3.015E-02 -2.945E-02 -2.828E-02 -2.661E-02 Z14 2.661E-02 2.828E-02 2.945E-02 3.015E-02 3.042E-02 3.031E-02 2.988E-02 2.918E-02 2.826E-02 2.716E-02 2.593E-02 Z26 -2.590E-02 -2.667E-02 -2.723E-02 -2.754E-02 -2.756E-02 -2.724E-02 -2.653E-02 -2.542E-02 Z16 2.542E-02 2.653E-02 2.724E-02 2.756E-02 2.754E-02 2.723E-02 2.667E-02 2.590E-02 Z2910 -2.546E-02 -2.571E-02 -2.567E-02 -2.532E-02 Z20 2.532E-02 2.567E-02 2.571E-02 2.546E-02 Z30 -2.573E-02 -2.649E-02 -2.705E-02 -2.735E-02 -2.736E-02 -2.703E-02 -2.633E-02 -2.522E-02 Z16 2.522E-02 2.633E-02 2.703E-02 2.736E-02 2.735E-02 2.705E-02 2.649E-02 2.573E-02 Z27 -2.586E-02 -2.687E-02 -2.770E-02 -2.832E-02 -2.868E-02 -2.873E-02 -2.842E-02 -2.772E-02 -2.658E-02 Z16 2.658E-02 2.772E-02 2.842E-02 2.873E-02 2.868E-02 2.832E-02 2.770E-02 2.687E-02 2.586E-02 Z25 -2.542E-02 -2.661E-02 -2.766E-02 -2.855E-02 -2.921E-02 -2.961E-02 -2.969E-02 -2.941E-02 -2.870E-02 -2.755E-02 -2.591E-02 Z14 2.591E-02 2.755E-02 2.870E-02 2.941E-02 2.969E-02 2.961E-02 2.921E-02 2.855E-02 2.766E-02 2.661E-02 2.542E-02 Z24 -2.577E-02 -2.699E-02 -2.807E-02 -2.898E-02 -2.967E-02 -3.009E-02 -3.019E-02 -2.991E-02 -2.921E-02 -2.805E-02 -2.639E-02 Z14 2.639E-02 2.805E-02 2.921E-02 2.991E-02 3.019E-02 3.009E-02 2.967E-02 2.898E-02 2.807E-02 2.699E-02 2.577E-02 Z24 -2.577E-02 -2.699E-02 -2.807E-02 -2.898E-02 -2.967E-02 -3.009E-02 -3.019E-02 -2.991E-02 -2.921E-02 -2.805E-02 -2.639E-02 Z14 2.639E-02 2.805E-02 2.921E-02 2.991E-02 3.019E-02 3.009E-02 2.967E-02 2.898E-02 2.807E-02 2.699E-02 2.577E-02 Z24 -2.542E-02 -2.661E-02 -2.766E-02 -2.855E-02 -2.921E-02 -2.961E-02 -2.969E-02 -2.940E-02 -2.870E-02 -2.755E-02 -2.591E-02 Z14 2.591E-02 2.755E-02 2.870E-02 2.940E-02 2.969E-02 2.961E-02 2.921E-02 2.855E-02 2.766E-02 2.661E-02 2.542E-02 Z25 -2.586E-02 -2.687E-02 -2.770E-02 -2.832E-02 -2.868E-02 -2.873E-02 -2.842E-02 -2.772E-02 -2.658E-02 Z16 2.658E-02 2.772E-02 2.842E-02 2.873E-02 2.868E-02 2.832E-02 2.770E-02 2.687E-02 2.586E-02 Z27 -2.573E-02 -2.649E-02 -2.705E-02 -2.735E-02 -2.736E-02 -2.703E-02 -2.633E-02 -2.522E-02 Z16 2.522E-02 2.633E-02 2.703E-02 2.736E-02 2.735E-02 2.705E-02 2.649E-02 2.573E-02 Z30 -2.546E-02 -2.571E-02 -2.567E-02 -2.532E-02 Z20 2.532E-02 2.567E-02 2.571E-02 2.546E-02 Z37516`;
var C1_sp2 = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:15:35 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
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`;
var C2_sp2 = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:15:44 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
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2.751E-02 2.856E-02 2.944E-02 3.012E-02 3.059E-02 3.082E-02 3.082E-02 3.059E-02 3.012E-02 2.944E-02 2.856E-02 2.751E-02 2.632E-02 2.502E-02 Z43 2.607E-02 2.765E-02 2.914E-02 3.051E-02 3.171E-02 3.272E-02 3.351E-02 3.405E-02 3.432E-02 3.432E-02 3.405E-02 3.351E-02 3.272E-02 3.171E-02 3.051E-02 2.914E-02 2.765E-02 2.607E-02 Z41 2.652E-02 2.836E-02 3.013E-02 3.181E-02 3.335E-02 3.471E-02 3.585E-02 3.674E-02 3.735E-02 3.766E-02 3.766E-02 3.735E-02 3.674E-02 3.585E-02 3.471E-02 3.335E-02 3.181E-02 3.013E-02 2.836E-02 2.652E-02 Z39 2.635E-02 2.838E-02 3.039E-02 3.234E-02 3.418E-02 3.588E-02 3.738E-02 3.865E-02 3.963E-02 4.031E-02 4.065E-02 4.065E-02 4.031E-02 3.963E-02 3.865E-02 3.738E-02 3.588E-02 3.418E-02 3.234E-02 3.039E-02 2.838E-02 2.635E-02 Z37 2.556E-02 2.771E-02 2.989E-02 3.204E-02 3.414E-02 3.613E-02 3.796E-02 3.958E-02 4.094E-02 4.200E-02 4.273E-02 4.310E-02 4.310E-02 4.273E-02 4.200E-02 4.094E-02 3.958E-02 3.796E-02 3.613E-02 3.414E-02 3.204E-02 2.989E-02 2.771E-02 2.556E-02 Z36 2.643E-02 2.868E-02 3.095E-02 3.321E-02 3.541E-02 3.750E-02 3.943E-02 4.113E-02 4.257E-02 4.369E-02 4.446E-02 4.485E-02 4.485E-02 4.446E-02 4.369E-02 4.257E-02 4.113E-02 3.943E-02 3.750E-02 3.541E-02 3.321E-02 3.095E-02 2.868E-02 2.643E-02 Z36 2.687E-02 2.917E-02 3.150E-02 3.382E-02 3.608E-02 3.822E-02 4.019E-02 4.194E-02 4.342E-02 4.457E-02 4.536E-02 4.576E-02 4.576E-02 4.536E-02 4.457E-02 4.342E-02 4.194E-02 4.019E-02 3.822E-02 3.608E-02 3.382E-02 3.150E-02 2.917E-02 2.687E-02 Z36 2.687E-02 2.917E-02 3.150E-02 3.382E-02 3.608E-02 3.822E-02 4.019E-02 4.194E-02 4.342E-02 4.457E-02 4.536E-02 4.576E-02 4.576E-02 4.536E-02 4.457E-02 4.342E-02 4.194E-02 4.019E-02 3.822E-02 3.608E-02 3.382E-02 3.150E-02 2.917E-02 2.687E-02 Z36 2.643E-02 2.868E-02 3.095E-02 3.321E-02 3.541E-02 3.750E-02 3.943E-02 4.113E-02 4.257E-02 4.369E-02 4.446E-02 4.485E-02 4.485E-02 4.446E-02 4.369E-02 4.257E-02 4.113E-02 3.943E-02 3.750E-02 3.541E-02 3.321E-02 3.095E-02 2.868E-02 2.643E-02 Z36 2.556E-02 2.771E-02 2.989E-02 3.204E-02 3.414E-02 3.613E-02 3.795E-02 3.958E-02 4.094E-02 4.200E-02 4.273E-02 4.310E-02 4.310E-02 4.273E-02 4.200E-02 4.094E-02 3.958E-02 3.795E-02 3.613E-02 3.414E-02 3.204E-02 2.989E-02 2.771E-02 2.556E-02 Z37 2.635E-02 2.838E-02 3.039E-02 3.234E-02 3.418E-02 3.588E-02 3.738E-02 3.865E-02 3.963E-02 4.031E-02 4.065E-02 4.065E-02 4.031E-02 3.963E-02 3.865E-02 3.738E-02 3.588E-02 3.418E-02 3.234E-02 3.039E-02 2.838E-02 2.635E-02 Z39 2.652E-02 2.836E-02 3.013E-02 3.181E-02 3.335E-02 3.471E-02 3.585E-02 3.674E-02 3.735E-02 3.766E-02 3.766E-02 3.735E-02 3.674E-02 3.585E-02 3.471E-02 3.335E-02 3.181E-02 3.013E-02 2.836E-02 2.652E-02 Z41 2.607E-02 2.765E-02 2.914E-02 3.051E-02 3.171E-02 3.272E-02 3.351E-02 3.405E-02 3.432E-02 3.432E-02 3.405E-02 3.351E-02 3.272E-02 3.171E-02 3.051E-02 2.914E-02 2.765E-02 2.607E-02 Z43 2.502E-02 2.632E-02 2.751E-02 2.856E-02 2.944E-02 3.012E-02 3.059E-02 3.082E-02 3.082E-02 3.059E-02 3.012E-02 2.944E-02 2.856E-02 2.751E-02 2.632E-02 2.502E-02 Z47 2.539E-02 2.614E-02 2.672E-02 2.712E-02 2.732E-02 2.732E-02 2.712E-02 2.672E-02 2.614E-02 2.539E-02 Z2753 2.525E-02 2.542E-02 2.542E-02 2.525E-02 Z52 2.519E-02 2.608E-02 2.682E-02 2.739E-02 2.778E-02 2.798E-02 2.798E-02 2.778E-02 2.739E-02 2.682E-02 2.608E-02 2.519E-02 Z47 2.615E-02 2.727E-02 2.826E-02 2.908E-02 2.972E-02 3.016E-02 3.038E-02 3.038E-02 3.016E-02 2.972E-02 2.908E-02 2.826E-02 2.727E-02 2.615E-02 Z44 2.510E-02 2.653E-02 2.788E-02 2.910E-02 3.018E-02 3.108E-02 3.179E-02 3.226E-02 3.251E-02 3.251E-02 3.226E-02 3.179E-02 3.108E-02 3.018E-02 2.910E-02 2.788E-02 2.653E-02 2.510E-02 Z42 2.632E-02 2.784E-02 2.928E-02 3.059E-02 3.175E-02 3.271E-02 3.346E-02 3.397E-02 3.424E-02 3.424E-02 3.397E-02 3.346E-02 3.271E-02 3.175E-02 3.059E-02 2.928E-02 2.784E-02 2.632E-02 Z41 2.552E-02 2.717E-02 2.877E-02 3.027E-02 3.164E-02 3.285E-02 3.386E-02 3.465E-02 3.518E-02 3.546E-02 3.546E-02 3.518E-02 3.465E-02 3.386E-02 3.285E-02 3.164E-02 3.027E-02 2.877E-02 2.717E-02 2.552E-02 Z40 2.592E-02 2.761E-02 2.924E-02 3.078E-02 3.218E-02 3.342E-02 3.445E-02 3.526E-02 3.581E-02 3.609E-02 3.609E-02 3.581E-02 3.526E-02 3.445E-02 3.342E-02 3.218E-02 3.078E-02 2.924E-02 2.761E-02 2.592E-02 Z40 2.592E-02 2.761E-02 2.924E-02 3.078E-02 3.218E-02 3.342E-02 3.445E-02 3.526E-02 3.581E-02 3.609E-02 3.609E-02 3.581E-02 3.526E-02 3.445E-02 3.342E-02 3.218E-02 3.078E-02 2.924E-02 2.761E-02 2.592E-02 Z40 2.552E-02 2.717E-02 2.877E-02 3.027E-02 3.164E-02 3.285E-02 3.386E-02 3.465E-02 3.518E-02 3.546E-02 3.546E-02 3.518E-02 3.465E-02 3.386E-02 3.285E-02 3.164E-02 3.027E-02 2.877E-02 2.717E-02 2.552E-02 Z41 2.632E-02 2.784E-02 2.928E-02 3.059E-02 3.174E-02 3.271E-02 3.346E-02 3.397E-02 3.424E-02 3.424E-02 3.397E-02 3.346E-02 3.271E-02 3.174E-02 3.059E-02 2.928E-02 2.784E-02 2.632E-02 Z42 2.510E-02 2.653E-02 2.788E-02 2.910E-02 3.018E-02 3.108E-02 3.178E-02 3.226E-02 3.251E-02 3.251E-02 3.226E-02 3.178E-02 3.108E-02 3.018E-02 2.910E-02 2.788E-02 2.653E-02 2.510E-02 Z44 2.614E-02 2.727E-02 2.826E-02 2.908E-02 2.972E-02 3.016E-02 3.038E-02 3.038E-02 3.016E-02 2.972E-02 2.908E-02 2.826E-02 2.727E-02 2.615E-02 Z47 2.519E-02 2.607E-02 2.681E-02 2.739E-02 2.778E-02 2.798E-02 2.798E-02 2.778E-02 2.739E-02 2.681E-02 2.607E-02 2.519E-02 Z52 2.525E-02 2.542E-02 2.542E-02 2.525E-02 Z2994 2.520E-02 2.571E-02 2.605E-02 2.623E-02 2.623E-02 2.605E-02 2.571E-02 2.520E-02 Z51 2.568E-02 2.638E-02 2.691E-02 2.728E-02 2.747E-02 2.747E-02 2.728E-02 2.691E-02 2.638E-02 2.568E-02 Z49 2.560E-02 2.647E-02 2.720E-02 2.776E-02 2.814E-02 2.834E-02 2.834E-02 2.814E-02 2.776E-02 2.720E-02 2.647E-02 2.560E-02 Z48 2.599E-02 2.688E-02 2.762E-02 2.820E-02 2.859E-02 2.879E-02 2.879E-02 2.859E-02 2.820E-02 2.762E-02 2.688E-02 2.599E-02 Z48 2.599E-02 2.688E-02 2.762E-02 2.820E-02 2.859E-02 2.879E-02 2.879E-02 2.859E-02 2.820E-02 2.762E-02 2.688E-02 2.599E-02 Z48 2.560E-02 2.647E-02 2.720E-02 2.776E-02 2.814E-02 2.834E-02 2.834E-02 2.814E-02 2.776E-02 2.720E-02 2.647E-02 2.560E-02 Z49 2.568E-02 2.638E-02 2.691E-02 2.728E-02 2.747E-02 2.747E-02 2.728E-02 2.691E-02 2.638E-02 2.568E-02 Z51 2.520E-02 2.571E-02 2.605E-02 2.623E-02 2.623E-02 2.605E-02 2.571E-02 2.520E-02 Z26786`;
var orb_pi = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:15:14 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
Z41177 -2.536E-02 -2.556E-02 -2.543E-02 Z20 2.543E-02 2.556E-02 2.536E-02 Z32 -2.541E-02 -2.617E-02 -2.670E-02 -2.695E-02 -2.686E-02 -2.638E-02 -2.547E-02 Z16 2.547E-02 2.638E-02 2.686E-02 2.695E-02 2.670E-02 2.617E-02 2.541E-02 Z29 -2.524E-02 -2.625E-02 -2.707E-02 -2.765E-02 -2.794E-02 -2.788E-02 -2.741E-02 -2.648E-02 -2.506E-02 Z14 2.506E-02 2.648E-02 2.741E-02 2.788E-02 2.794E-02 2.765E-02 2.707E-02 2.625E-02 2.524E-02 Z28 -2.565E-02 -2.668E-02 -2.753E-02 -2.814E-02 -2.845E-02 -2.841E-02 -2.794E-02 -2.701E-02 -2.557E-02 Z14 2.557E-02 2.701E-02 2.794E-02 2.841E-02 2.845E-02 2.814E-02 2.753E-02 2.668E-02 2.565E-02 Z28 -2.565E-02 -2.668E-02 -2.753E-02 -2.814E-02 -2.845E-02 -2.841E-02 -2.794E-02 -2.701E-02 -2.557E-02 Z14 2.557E-02 2.701E-02 2.794E-02 2.841E-02 2.845E-02 2.814E-02 2.753E-02 2.668E-02 2.565E-02 Z28 -2.524E-02 -2.625E-02 -2.707E-02 -2.765E-02 -2.794E-02 -2.788E-02 -2.741E-02 -2.648E-02 -2.506E-02 Z14 2.506E-02 2.648E-02 2.741E-02 2.788E-02 2.794E-02 2.765E-02 2.707E-02 2.625E-02 2.524E-02 Z29 -2.541E-02 -2.617E-02 -2.670E-02 -2.695E-02 -2.686E-02 -2.638E-02 -2.547E-02 Z16 2.547E-02 2.638E-02 2.686E-02 2.695E-02 2.670E-02 2.617E-02 2.541E-02 Z32 -2.536E-02 -2.556E-02 -2.543E-02 Z20 2.543E-02 2.556E-02 2.536E-02 Z2974 -2.511E-02 -2.529E-02 -2.515E-02 Z20 2.515E-02 2.529E-02 2.511E-02 Z31 -2.542E-02 -2.643E-02 -2.726E-02 -2.784E-02 -2.814E-02 -2.807E-02 -2.760E-02 -2.667E-02 -2.523E-02 Z14 2.523E-02 2.667E-02 2.760E-02 2.807E-02 2.814E-02 2.784E-02 2.726E-02 2.643E-02 2.542E-02 Z27 -2.622E-02 -2.754E-02 -2.872E-02 -2.970E-02 -3.043E-02 -3.085E-02 -3.087E-02 -3.043E-02 -2.947E-02 -2.795E-02 -2.584E-02 Z12 2.584E-02 2.795E-02 2.947E-02 3.043E-02 3.087E-02 3.085E-02 3.043E-02 2.970E-02 2.872E-02 2.754E-02 2.622E-02 Z25 -2.636E-02 -2.792E-02 -2.940E-02 -3.074E-02 -3.188E-02 -3.274E-02 -3.327E-02 -3.337E-02 -3.297E-02 -3.200E-02 -3.041E-02 -2.816E-02 -2.525E-02 Z10 2.525E-02 2.816E-02 3.041E-02 3.200E-02 3.297E-02 3.337E-02 3.327E-02 3.274E-02 3.188E-02 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2.825E-02 3.146E-02 3.390E-02 3.558E-02 3.656E-02 3.690E-02 3.667E-02 3.598E-02 3.490E-02 3.354E-02 3.198E-02 3.027E-02 2.848E-02 2.666E-02 Z21 -2.520E-02 -2.707E-02 -2.894E-02 -3.077E-02 -3.253E-02 -3.415E-02 -3.556E-02 -3.667E-02 -3.741E-02 -3.766E-02 -3.734E-02 -3.636E-02 -3.465E-02 -3.217E-02 -2.891E-02 Z10 2.891E-02 3.217E-02 3.465E-02 3.636E-02 3.734E-02 3.766E-02 3.741E-02 3.667E-02 3.556E-02 3.415E-02 3.253E-02 3.077E-02 2.894E-02 2.707E-02 2.520E-02 Z20 -2.520E-02 -2.707E-02 -2.894E-02 -3.077E-02 -3.253E-02 -3.415E-02 -3.556E-02 -3.667E-02 -3.741E-02 -3.766E-02 -3.734E-02 -3.636E-02 -3.465E-02 -3.217E-02 -2.891E-02 Z10 2.891E-02 3.217E-02 3.465E-02 3.636E-02 3.734E-02 3.766E-02 3.741E-02 3.667E-02 3.556E-02 3.415E-02 3.253E-02 3.077E-02 2.894E-02 2.707E-02 2.520E-02 Z21 -2.666E-02 -2.848E-02 -3.027E-02 -3.198E-02 -3.354E-02 -3.490E-02 -3.598E-02 -3.667E-02 -3.690E-02 -3.656E-02 -3.558E-02 -3.390E-02 -3.146E-02 -2.825E-02 Z10 2.825E-02 3.146E-02 3.390E-02 3.558E-02 3.656E-02 3.690E-02 3.667E-02 3.598E-02 3.490E-02 3.354E-02 3.198E-02 3.027E-02 2.848E-02 2.666E-02 Z22 -2.587E-02 -2.761E-02 -2.930E-02 -3.091E-02 -3.238E-02 -3.365E-02 -3.463E-02 -3.526E-02 -3.543E-02 -3.507E-02 -3.409E-02 -3.244E-02 -3.008E-02 -2.700E-02 Z10 2.700E-02 3.008E-02 3.244E-02 3.409E-02 3.507E-02 3.543E-02 3.526E-02 3.463E-02 3.365E-02 3.238E-02 3.091E-02 2.930E-02 2.761E-02 2.587E-02 Z23 -2.636E-02 -2.792E-02 -2.940E-02 -3.074E-02 -3.188E-02 -3.274E-02 -3.327E-02 -3.337E-02 -3.297E-02 -3.200E-02 -3.041E-02 -2.816E-02 -2.525E-02 Z10 2.525E-02 2.816E-02 3.041E-02 3.200E-02 3.297E-02 3.337E-02 3.327E-02 3.274E-02 3.188E-02 3.074E-02 2.940E-02 2.792E-02 2.636E-02 Z25 -2.622E-02 -2.754E-02 -2.872E-02 -2.970E-02 -3.043E-02 -3.085E-02 -3.087E-02 -3.043E-02 -2.947E-02 -2.795E-02 -2.584E-02 Z12 2.584E-02 2.795E-02 2.947E-02 3.043E-02 3.087E-02 3.085E-02 3.043E-02 2.970E-02 2.872E-02 2.754E-02 2.622E-02 Z27 -2.542E-02 -2.643E-02 -2.726E-02 -2.784E-02 -2.814E-02 -2.807E-02 -2.760E-02 -2.667E-02 -2.523E-02 Z14 2.523E-02 2.667E-02 2.760E-02 2.807E-02 2.814E-02 2.784E-02 2.726E-02 2.643E-02 2.542E-02 Z31 -2.511E-02 -2.529E-02 -2.515E-02 Z20 2.515E-02 2.529E-02 2.511E-02 Z2974 -2.536E-02 -2.556E-02 -2.543E-02 Z20 2.543E-02 2.556E-02 2.537E-02 Z32 -2.541E-02 -2.617E-02 -2.670E-02 -2.695E-02 -2.686E-02 -2.638E-02 -2.547E-02 Z16 2.547E-02 2.638E-02 2.686E-02 2.695E-02 2.670E-02 2.617E-02 2.541E-02 Z29 -2.524E-02 -2.625E-02 -2.707E-02 -2.765E-02 -2.794E-02 -2.788E-02 -2.741E-02 -2.648E-02 -2.506E-02 Z14 2.506E-02 2.648E-02 2.741E-02 2.788E-02 2.794E-02 2.765E-02 2.707E-02 2.625E-02 2.524E-02 Z28 -2.565E-02 -2.668E-02 -2.753E-02 -2.814E-02 -2.845E-02 -2.841E-02 -2.794E-02 -2.701E-02 -2.557E-02 Z14 2.557E-02 2.701E-02 2.794E-02 2.841E-02 2.845E-02 2.814E-02 2.753E-02 2.668E-02 2.565E-02 Z28 -2.565E-02 -2.668E-02 -2.753E-02 -2.814E-02 -2.845E-02 -2.841E-02 -2.794E-02 -2.701E-02 -2.557E-02 Z14 2.557E-02 2.701E-02 2.794E-02 2.841E-02 2.845E-02 2.814E-02 2.753E-02 2.668E-02 2.565E-02 Z28 -2.524E-02 -2.625E-02 -2.707E-02 -2.765E-02 -2.794E-02 -2.788E-02 -2.741E-02 -2.648E-02 -2.506E-02 Z14 2.506E-02 2.648E-02 2.741E-02 2.788E-02 2.794E-02 2.765E-02 2.707E-02 2.625E-02 2.524E-02 Z29 -2.541E-02 -2.617E-02 -2.670E-02 -2.695E-02 -2.686E-02 -2.638E-02 -2.547E-02 Z16 2.547E-02 2.638E-02 2.686E-02 2.695E-02 2.670E-02 2.617E-02 2.541E-02 Z32 -2.536E-02 -2.556E-02 -2.543E-02 Z20 2.543E-02 2.556E-02 2.536E-02 Z41177`;
var orb_sigma = `Orbital value in real space (1/Bohr^3)
PySCF Version: 2.4.0 Date: Tue Feb 6 23:16:47 2024
6 -5.337700 -4.725470 -3.131500
60 0.180940 0.000000 0.000000
60 0.000000 0.160185 0.000000
60 0.000000 0.000000 0.106153
6 0.000000 -1.246530 0.000010 -0.000001
6 0.000000 1.246592 -0.000012 0.000001
1 0.000000 -2.337700 -1.725429 0.131497
1 0.000000 -2.337666 1.725471 -0.131500
1 0.000000 2.337760 1.725429 -0.131497
1 0.000000 2.337733 -1.725470 0.131500
Z33928 2.522E-02 2.544E-02 2.544E-02 2.522E-02 Z53 2.525E-02 2.612E-02 2.679E-02 2.726E-02 2.750E-02 2.750E-02 2.726E-02 2.679E-02 2.612E-02 2.525E-02 Z49 2.564E-02 2.676E-02 2.769E-02 2.843E-02 2.893E-02 2.919E-02 2.919E-02 2.893E-02 2.843E-02 2.769E-02 2.676E-02 2.564E-02 Z47 2.533E-02 2.665E-02 2.783E-02 2.882E-02 2.959E-02 3.012E-02 3.039E-02 3.039E-02 3.012E-02 2.959E-02 2.882E-02 2.783E-02 2.665E-02 2.533E-02 Z46 2.582E-02 2.718E-02 2.839E-02 2.940E-02 3.020E-02 3.074E-02 3.102E-02 3.102E-02 3.074E-02 3.020E-02 2.940E-02 2.839E-02 2.718E-02 2.582E-02 Z46 2.582E-02 2.718E-02 2.839E-02 2.940E-02 3.020E-02 3.074E-02 3.102E-02 3.102E-02 3.074E-02 3.020E-02 2.940E-02 2.839E-02 2.718E-02 2.582E-02 Z46 2.533E-02 2.665E-02 2.783E-02 2.882E-02 2.959E-02 3.012E-02 3.039E-02 3.039E-02 3.012E-02 2.959E-02 2.882E-02 2.783E-02 2.665E-02 2.533E-02 Z47 2.564E-02 2.676E-02 2.769E-02 2.843E-02 2.893E-02 2.919E-02 2.919E-02 2.893E-02 2.843E-02 2.769E-02 2.676E-02 2.564E-02 Z49 2.525E-02 2.612E-02 2.679E-02 2.726E-02 2.750E-02 2.750E-02 2.726E-02 2.679E-02 2.612E-02 2.525E-02 Z53 2.522E-02 2.544E-02 2.544E-02 2.522E-02 Z2937 2.503E-02 2.503E-02 Z54 2.586E-02 2.682E-02 2.757E-02 2.808E-02 2.834E-02 2.834E-02 2.808E-02 2.757E-02 2.682E-02 2.586E-02 Z48 2.595E-02 2.741E-02 2.871E-02 2.980E-02 3.066E-02 3.125E-02 3.155E-02 3.155E-02 3.125E-02 3.066E-02 2.980E-02 2.871E-02 2.741E-02 2.595E-02 Z45 2.645E-02 2.821E-02 2.983E-02 3.128E-02 3.251E-02 3.347E-02 3.413E-02 3.447E-02 3.447E-02 3.413E-02 3.347E-02 3.251E-02 3.128E-02 2.983E-02 2.821E-02 2.645E-02 Z43 2.618E-02 2.816E-02 3.007E-02 3.184E-02 3.341E-02 3.475E-02 3.579E-02 3.651E-02 3.688E-02 3.688E-02 3.651E-02 3.579E-02 3.475E-02 3.341E-02 3.184E-02 3.007E-02 2.816E-02 2.618E-02 Z41 2.515E-02 2.728E-02 2.939E-02 3.140E-02 3.327E-02 3.494E-02 3.635E-02 3.746E-02 3.822E-02 3.861E-02 3.861E-02 3.822E-02 3.746E-02 3.635E-02 3.494E-02 3.327E-02 3.140E-02 2.939E-02 2.728E-02 2.515E-02 Z40 2.567E-02 2.786E-02 3.002E-02 3.209E-02 3.402E-02 3.573E-02 3.719E-02 3.833E-02 3.911E-02 3.951E-02 3.951E-02 3.911E-02 3.833E-02 3.719E-02 3.573E-02 3.402E-02 3.209E-02 3.002E-02 2.786E-02 2.567E-02 Z40 2.567E-02 2.786E-02 3.002E-02 3.209E-02 3.402E-02 3.573E-02 3.719E-02 3.833E-02 3.911E-02 3.951E-02 3.951E-02 3.911E-02 3.833E-02 3.719E-02 3.573E-02 3.402E-02 3.209E-02 3.002E-02 2.786E-02 2.567E-02 Z40 2.515E-02 2.728E-02 2.939E-02 3.140E-02 3.327E-02 3.494E-02 3.635E-02 3.746E-02 3.822E-02 3.861E-02 3.861E-02 3.822E-02 3.746E-02 3.635E-02 3.494E-02 3.327E-02 3.140E-02 2.939E-02 2.728E-02 2.515E-02 Z41 2.618E-02 2.816E-02 3.007E-02 3.184E-02 3.341E-02 3.475E-02 3.579E-02 3.651E-02 3.688E-02 3.688E-02 3.651E-02 3.579E-02 3.475E-02 3.341E-02 3.184E-02 3.007E-02 2.816E-02 2.618E-02 Z43 2.645E-02 2.821E-02 2.983E-02 3.128E-02 3.251E-02 3.347E-02 3.413E-02 3.447E-02 3.447E-02 3.413E-02 3.347E-02 3.251E-02 3.128E-02 2.983E-02 2.821E-02 2.645E-02 Z45 2.595E-02 2.741E-02 2.871E-02 2.980E-02 3.066E-02 3.125E-02 3.155E-02 3.155E-02 3.125E-02 3.066E-02 2.980E-02 2.871E-02 2.741E-02 2.595E-02 Z48 2.586E-02 2.682E-02 2.757E-02 2.808E-02 2.834E-02 2.834E-02 2.808E-02 2.757E-02 2.682E-02 2.586E-02 Z54 2.503E-02 2.503E-02 Z2756 2.510E-02 2.559E-02 2.584E-02 2.584E-02 2.559E-02 2.510E-02 Z51 2.608E-02 2.738E-02 2.848E-02 2.935E-02 2.994E-02 3.025E-02 3.025E-02 2.994E-02 2.935E-02 2.848E-02 2.738E-02 2.608E-02 Z46 2.624E-02 2.811E-02 2.984E-02 3.139E-02 3.271E-02 3.374E-02 3.445E-02 3.481E-02 3.481E-02 3.445E-02 3.374E-02 3.271E-02 3.139E-02 2.984E-02 2.811E-02 2.624E-02 Z43 2.713E-02 2.936E-02 3.152E-02 3.352E-02 3.532E-02 3.684E-02 3.803E-02 3.886E-02 3.928E-02 3.928E-02 3.886E-02 3.803E-02 3.684E-02 3.532E-02 3.352E-02 3.152E-02 2.936E-02 2.713E-02 Z41 2.715E-02 2.969E-02 3.220E-02 3.462E-02 3.688E-02 3.890E-02 4.062E-02 4.197E-02 4.290E-02 4.338E-02 4.338E-02 4.290E-02 4.197E-02 4.062E-02 3.890E-02 3.688E-02 3.462E-02 3.220E-02 2.969E-02 2.715E-02 Z39 2.633E-02 2.905E-02 3.182E-02 3.456E-02 3.721E-02 3.968E-02 4.189E-02 4.377E-02 4.525E-02 4.627E-02 4.679E-02 4.679E-02 4.627E-02 4.525E-02 4.377E-02 4.189E-02 3.968E-02 3.721E-02 3.456E-02 3.182E-02 2.905E-02 2.633E-02 Z38 2.753E-02 3.041E-02 3.335E-02 3.626E-02 3.907E-02 4.169E-02 4.404E-02 4.604E-02 4.761E-02 4.870E-02 4.925E-02 4.925E-02 4.870E-02 4.761E-02 4.604E-02 4.404E-02 4.169E-02 3.907E-02 3.626E-02 3.335E-02 3.041E-02 2.753E-02 Z37 2.529E-02 2.815E-02 3.112E-02 3.414E-02 3.714E-02 4.004E-02 4.274E-02 4.517E-02 4.723E-02 4.885E-02 4.997E-02 5.054E-02 5.054E-02 4.997E-02 4.885E-02 4.723E-02 4.517E-02 4.274E-02 4.004E-02 3.714E-02 3.414E-02 3.112E-02 2.815E-02 2.529E-02 Z36 2.529E-02 2.815E-02 3.112E-02 3.414E-02 3.714E-02 4.004E-02 4.274E-02 4.517E-02 4.723E-02 4.885E-02 4.997E-02 5.054E-02 5.054E-02 4.997E-02 4.885E-02 4.723E-02 4.517E-02 4.274E-02 4.004E-02 3.714E-02 3.414E-02 3.112E-02 2.815E-02 2.529E-02 Z37 2.753E-02 3.041E-02 3.335E-02 3.626E-02 3.907E-02 4.169E-02 4.404E-02 4.604E-02 4.762E-02 4.870E-02 4.925E-02 4.925E-02 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$(document).ready(function() {
var viewer = $3Dmol.createViewer("D0202", {defaultcolors: $3Dmol.elementColors.Jmol});
viewer.rotate(-85, {x: 1, y: 0, z: 0});
var C1_p_data = decompressData(C1_p);
viewer.addModel(C1_p_data, "cube");
var isovalueOrb = 0.05;
viewer.setStyle({}, {stick: {radius: 0.15}, sphere: {scale: 0.25}});
viewer.zoomTo();
viewer.zoom(2.5);
viewer.setBackgroundColor('#f9f9f9');
viewer.setViewStyle({style: 'outline', color: 'black', width: 0.02});
viewer.render()
var C2_p_data = decompressData(C2_p);
var C1_sp2_data = decompressData(C1_sp2);
var C2_sp2_data = decompressData(C2_sp2);
var orb_pi_data = decompressData(orb_pi);
var orb_sigma_data = decompressData(orb_sigma);
// Define flags within a global object
window.flags = {
C1_p_selected: false,
C2_p_selected: false,
C1_sp2_selected: false,
C2_sp2_selected: false,
orb_pi_selected: false,
orb_sigma_selected: false
};
function toggleFlag(flag) {
window[flag] = !window[flag];
updateOrbitals();
}
$("#C1_p").click(function() { toggleFlag('C1_p_selected'); });
$("#C2_p").click(function() { toggleFlag('C2_p_selected'); });
$("#C1_sp2").click(function() { toggleFlag('C1_sp2_selected'); });
$("#C2_sp2").click(function() { toggleFlag('C2_sp2_selected'); });
$("#orb_pi").click(function() { toggleFlag('orb_pi_selected'); });
$("#orb_sigma").click(function() { toggleFlag('orb_sigma_selected'); });
function updateOrbitals() {
viewer.clear();
console.log(C1_p_data)
viewer.addModel(C1_p_data, "cube");
viewer.setStyle({}, {stick: {radius: 0.15}, sphere: {scale: 0.25}});
if (window.C1_p_selected == true) {
var C1_pVolumeData = new $3Dmol.VolumeData(C1_p_data, "cube");
viewer.addIsosurface(C1_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(C1_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
if (window.C2_p_selected == true) {
var C2_pVolumeData = new $3Dmol.VolumeData(C2_p_data, "cube");
viewer.addIsosurface(C2_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(C2_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
if (window.C1_sp2_selected == true) {
var C1_sp2_pVolumeData = new $3Dmol.VolumeData(C1_sp2_data, "cube");
viewer.addIsosurface(C1_sp2_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(C1_sp2_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
if (window.C2_sp2_selected == true) {
var C2_sp2_pVolumeData = new $3Dmol.VolumeData(C2_sp2_data, "cube");
viewer.addIsosurface(C2_sp2_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(C2_sp2_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
if (window.orb_pi_selected == true) {
var orb_pi_pVolumeData = new $3Dmol.VolumeData(orb_pi_data, "cube");
viewer.addIsosurface(orb_pi_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(orb_pi_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
if (window.orb_sigma_selected == true) {
var orb_sigma_pVolumeData = new $3Dmol.VolumeData(orb_sigma_data, "cube");
viewer.addIsosurface(orb_sigma_pVolumeData, {isoval: isovalueOrb, color: "blue", alpha: 0.8, smoothness: 10});
viewer.addIsosurface(orb_sigma_pVolumeData, {isoval: -isovalueOrb, color: "green", alpha: 0.8, smoothness: 10});
}
viewer.render();
}
$("#D0202").css("position", "relative");
});
})();
</script>