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</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="initialization">
                  <list cmlx:templateRef="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">H0-scaling (s, p, d)</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1.850000    2.230000    2.230000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">zeta-weighting</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">0.500000</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="Dispersion">
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">s8</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">2.700000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">a1</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">0.520000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">a2</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">5.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">s9</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">5.000000</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="Repulsion">
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">kExp</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1.500000    1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">rExp</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1.000000</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="Coulomb">
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">alpha</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">2.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">third order</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">shell-resolved</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">anisotropic</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">true</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">a3</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">3.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">a5</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">4.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">cn-shift</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">1.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">cn-exp</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">4.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="x:parameter">max-rad</scalar>
                        <scalar dataType="xsd:string" dictRef="x:value">5.000000</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="calculation.setup">
                  <list cmlx:templateRef="parameter">
                     <list>
                        <scalar dataType="xsd:string" dictRef="xtb:name">program call</scalar>
                        <scalar dataType="xsd:string" dictRef="xtb:value">xtb xtbopt.xyz --ohess --charge +2 --uhf 1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="xtb:name">coordinate file</scalar>
                        <scalar dataType="xsd:string" dictRef="xtb:value">xtbopt.xyz</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="xtb:name">omp threads</scalar>
                        <scalar dataType="xsd:string" dictRef="xtb:value">1</scalar>
                     </list>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="summary">
                  <scalar dataType="xsd:double" dictRef="xtb:energy" units="nonsi:hartree">-559.431909116187</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:gradientnorm" units="nonsi2:hartree.bohr-1">0.111893499752</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:homolumogap" units="nonsi:electronvolt">2.116154307439</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:sccenergy" units="nonsi:hartree">-565.972428319723</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:isotropices" units="nonsi:hartree">1.356904035990</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:anisotropices" units="nonsi:hartree">-0.066061952538</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:anisotropicxc" units="nonsi:hartree">0.107456051454</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:dispersion" units="nonsi:hartree">-0.475534176702</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:repulsionenergy" units="nonsi:hartree">6.540519203536</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:additionalrestraining" units="nonsi:hartree">0.000000000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:charge">2.000000000000</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="xtb:converged">
                  <scalar id="converged">converged</scalar>
               </property>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-03-04T12:29:14.304</scalar>
               </property>
               <property dictRef="cc:walltime">
                  <scalar units="si:s">1418.243</scalar>
               </property>
               <property dictRef="cc:cputime">
                  <scalar units="si:s">736.491</scalar>
               </property>
            </propertyList>
            <molecule id="final">
               <atomArray>
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                  <atom elementType="O" id="a2" x3="-10.54539965" y3="-2.27160805" z3="3.27980677">
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                  <atom elementType="O" id="a3" x3="-11.04009669" y3="-3.08104562" z3="1.17999708">
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                  <atom elementType="O" id="a4" x3="-7.82827341" y3="-0.26298978" z3="4.61879154">
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</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="optimization" dictRef="cc:userDefinedModule"/>
               <module cmlx:templateRef="summary" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="xtb:energy" units="nonsi:hartree">-559.466583111805</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:gradientnorm" units="nonsi2:hartree.bohr-1">0.000608504071</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:homolumogap" units="nonsi:electronvolt">2.232593947303</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:sccenergy" units="nonsi:hartree">-566.020822469983</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:isotropices" units="nonsi:hartree">1.304059023042</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:anisotropices" units="nonsi:hartree">-0.060898071378</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:anisotropicxc" units="nonsi:hartree">0.106832914099</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:dispersion" units="nonsi:hartree">-0.483084501154</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:repulsionenergy" units="nonsi:hartree">6.554239358178</scalar>
                  <scalar dataType="xsd:double" dictRef="xtb:additionalrestraining" units="nonsi:hartree">0.000000000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:charge">2.000000000000</scalar>
               </module>
               <module cmlx:templateRef="properties" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="orbitals">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="1">2.0000</array>
                     <array dataType="xsd:double" dictRef="xtb:orbitalenergy" size="1" units="nonsi:electronvolt">-31.3010</array>
                  </module>
                  <module cmlx:templateRef="dipole">
                     <array dataType="xsd:double" dictRef="xtb:dipoleq" size="3">-2.694 -7.223 2.184</array>
                     <array dataType="xsd:double" dictRef="xtb:dipolef" size="3">-4.514 -6.505 2.659</array>
                     <scalar dataType="xsd:double" dictRef="xtb:dipoletot" units="nonsi2:debye">21.230</scalar>
                  </module>
                  <module cmlx:templateRef="quadrupole">
                     <array dataType="xsd:double" dictRef="xtb:quadrupoleq" size="6">172.046 -8.954 -107.452 -123.664 -163.485 -64.594</array>
                     <array dataType="xsd:double" dictRef="xtb:quadrupoleqdip" size="6">177.496 -8.340 -111.334 -120.800 -185.671 -66.162</array>
                     <array dataType="xsd:double" dictRef="xtb:quadrupolefull" size="6">174.379 -6.880 -105.995 -120.972 -188.575 -68.383</array>
                  </module>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
