<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Memory allocated for RI-J   621 MByte</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-4,6,9-13,17-20,24-27,29,31-40,45-50,57-64,69-74,78,80-86,91-96,103-110,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">5,14,21,28,54,56,100,102,131,140,147,154,246,257-258,260,265</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">n</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">7-8,15-16,22-23,30,41-44,51-53,55,65-68,75-77,79,87-90,97-99,101,111-114,</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-SV(P)</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">245</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">o</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-SV(P)</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">b-p</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m3</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">c n h o</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="4">def2-SV(P) def2-SV(P) def2-SV(P) def2-SV(P)</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="4">3s2p1d 3s2p1d 2s 3s2p1d</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
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                        z3="-4.15431545"/>
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                        z3="-4.79263684"/>
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                        z3="-4.8154164"/>
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               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="99" startLine="99">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="4">c n h o</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="4">140 17 109 1</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="4">24 24 4 24</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="4">14 14 2 14</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="4">def2-SV(P) def2-SV(P) def2-SV(P) def2-SV(P)</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="4">[3s2p1d|7s4p1d] [3s2p1d|7s4p1d] [2s|4s] [3s2p1d|7s4p1d]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="1969" startLine="1969">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RDGRAD: 685 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-9.31327699"
                                 y3="2.13647913"
                                 z3="-4.15438696"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-9.92992277"
                                 y3="3.21229093"
                                 z3="-4.7928087"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-9.06141109"
                                 y3="3.65536562"
                                 z3="-5.84225444"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-7.92912861"
                                 y3="2.84177745"
                                 z3="-5.82467952"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-8.11594614"
                                 y3="1.91363457"
                                 z3="-4.81546766"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-9.69555489"
                                 y3="1.35555586"
                                 z3="-2.90803768"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-10.90315998"
                                 y3="3.64287255"
                                 z3="-4.53048845"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-9.24773067"
                                 y3="4.48435281"
                                 z3="-6.53467456"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.63705662"
                                 y3="2.88350481"
                                 z3="-6.62614885"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.5646472"
                                 y3="1.70538703"
                                 z3="-7.58084836"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.60789944"
                                 y3="1.64593177"
                                 z3="-8.97440992"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.45515444"
                                 y3="0.2749611"
                                 z3="-9.35800588"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.32325271"
                                 y3="-0.47799757"
                                 z3="-8.19154515"/>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-6.41704109"
                                 y3="0.40540394"
                                 z3="-7.13032621"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-6.73742117"
                                 y3="2.49906585"
                                 z3="-9.64990351"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-6.43097744"
                                 y3="-0.11635011"
                                 z3="-10.38142345"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-10.05078996"
                                 y3="-0.08895005"
                                 z3="-3.22436091"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-11.20611235"
                                 y3="-0.82817024"
                                 z3="-2.97160854"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-10.91530241"
                                 y3="-2.20024294"
                                 z3="-3.25624564"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-9.58646717"
                                 y3="-2.27758471"
                                 z3="-3.67483095"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                        </bondArray>
                        <formula concise="C14H4N2">
                           <atomArray count="14 4 2" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.16319999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H4N2/c1-2-3-4-6-12-8-9-14(16-12)11-13-7-5-10-15-13/h5,7-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,12,6,11,2,3,13,9,1,10,4,14,5/CRV:1.1,2.2,3.2,4.2,5.3,6.2,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.2,16.2/rA:20nC3C3C3C3N2C2HHC2C3C3C3C2N2HHC2C2C2C1/rB:s1;s2;s3;s1s4;s1;s2;s3;s4;s9;s10;s11;s12;s10s13;s11;s12;s6;s17;s18;s19;/rC:-9.3133,2.1365,-4.1544;-9.9299,3.2123,-4.7928;-9.0614,3.6554,-5.8423;-7.9291,2.8418,-5.8247;-8.1159,1.9136,-4.8155;-9.6956,1.3556,-2.908;-10.9032,3.6429,-4.5305;-9.2477,4.4844,-6.5347;-6.6371,2.8835,-6.6261;-6.5646,1.7054,-7.5808;-6.6079,1.6459,-8.9744;-6.4552,.275,-9.358;-6.3233,-.478,-8.1915;-6.417,.4054,-7.1303;-6.7374,2.4991,-9.6499;-6.431,-.1164,-10.3814;-10.0508,-.089,-3.2244;-11.2061,-.8282,-2.9716;-10.9153,-2.2002,-3.2562;-9.5865,-2.2776,-3.6748;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.44743162</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.34561124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.30860641</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.43705643</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.34429048</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.30043015</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.44743199</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.34561028</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.30861174</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">0.43705672</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.34428954</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.30043477</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-02-20T04:59:31.879</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6402.597244273</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-02-20T04:57:18.656</scalar>
            <molecule id="atomcoord">
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                        z3="-4.15431545"/>
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                        y3="3.2123009"
                        z3="-4.79263684"/>
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                        x3="-9.06134081"
                        y3="3.65540412"
                        z3="-5.84203709"/>
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                        x3="-7.92909214"
                        y3="2.84176878"
                        z3="-5.82452994"/>
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                        id="a5"
                        x3="-8.11598144"
                        y3="1.91354919"
                        z3="-4.81541641"/>
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                        z3="-2.90798177"/>
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                        z3="-4.53028433"/>
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                        z3="-6.5343871"/>
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">2430</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">538</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2430</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">538</scalar>
               </module>
               <module cmlx:templateRef="convergence.info" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="energyChange">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000002</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0000010</scalar>
                  </list>
                  <list cmlx:templateRef="rmsDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0001947</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="rmsGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0000363</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0005000</scalar>
                  </list>
                  <list cmlx:templateRef="maxDisplacement">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0008687</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
                  <list cmlx:templateRef="maxGradient">
                     <scalar dataType="xsd:string" dictRef="cc:converged">yes</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:value">0.0005680</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:criterion">0.0010000</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">2430</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">538</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2430</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">538</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="restricted.orbitals">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">534a|535a|536a|537a|538a|539a|540a|541a|542a|543a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.17974 -0.17785 -0.17617 -0.16501 -0.16088 -0.12567 -0.12403 -0.12296 -0.12047 -0.10766</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.8911 -4.8397 -4.7939 -4.4901 -4.3777 -3.4196 -3.3751 -3.3460 -3.2782 -2.9295</array>
                     <array dataType="xsd:double" dictRef="cc:occupation" size="10">2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">1076.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-1076.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">470.273026 -469.397788 0.875238 -370.455545 370.703626 0.248081 323.267814 -322.972787 0.295027</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">2.4308</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-706.670452</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">124.960668</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">153527.912593 -154267.925790 -740.013196 25468.498103 -26151.161443 -682.663340 87355.734048 -88053.068866 -697.334818 3698.423946 -3693.119182 5.304765 87175.535701 -87240.851218 -65.315516 433.765912 -438.580679 -4.814766</array>
               </module>
               <module cmlx:templateRef="restrictedorbitals" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-538</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
