<?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   666 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">5,14,21,28,54,56,100,102,131,140,147,154,245,258-260,265</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">251,264</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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               </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">145 17 111 2</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="2006" startLine="2006">
                     <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: 734 MiB</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-12.64245053"
                                 y3="1.76381433"
                                 z3="-6.12791297"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-13.50159898"
                                 y3="2.77708351"
                                 z3="-6.54755169"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-12.89997925"
                                 y3="3.40926914"
                                 z3="-7.68060638"/>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-11.68558832"
                                 y3="2.76998139"
                                 z3="-7.92857231"/>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-11.55436837"
                                 y3="1.76443861"
                                 z3="-6.98389156"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-12.73933252"
                                 y3="0.78739718"
                                 z3="-4.97000311"/>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-14.46375419"
                                 y3="3.03487944"
                                 z3="-6.09076273"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-13.3124838"
                                 y3="4.24692185"
                                 z3="-8.25372165"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-10.59912399"
                                 y3="3.08491265"
                                 z3="-8.93670163"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-10.35906401"
                                 y3="1.9259891"
                                 z3="-9.88671384"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-10.46134943"
                                 y3="1.86221895"
                                 z3="-11.27607874"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-9.9418107"
                                 y3="0.59722449"
                                 z3="-11.69331446"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-9.53132746"
                                 y3="-0.08680707"
                                 z3="-10.55005012"/>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-9.80935704"
                                 y3="0.72531886"
                                 z3="-9.4638844"/>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-10.85897937"
                                 y3="2.64918867"
                                 z3="-11.92657552"/>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-9.88053309"
                                 y3="0.22552588"
                                 z3="-12.72244192"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-13.0959991"
                                 y3="-0.59351469"
                                 z3="-5.48649893"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-14.30992209"
                                 y3="-1.27915389"
                                 z3="-5.48032841"/>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-14.09756855"
                                 y3="-2.54016117"
                                 z3="-6.11961522"/>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-12.75829465"
                                 y3="-2.60146537"
                                 z3="-6.50400885"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" 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:-12.6425,1.7638,-6.1279;-13.5016,2.7771,-6.5476;-12.9,3.4093,-7.6806;-11.6856,2.77,-7.9286;-11.5544,1.7644,-6.9839;-12.7393,.7874,-4.97;-14.4638,3.0349,-6.0908;-13.3125,4.2469,-8.2537;-10.5991,3.0849,-8.9367;-10.3591,1.926,-9.8867;-10.4613,1.8622,-11.2761;-9.9418,.5972,-11.6933;-9.5313,-.0868,-10.5501;-9.8094,.7253,-9.4639;-10.859,2.6492,-11.9266;-9.8805,.2255,-12.7224;-13.096,-.5935,-5.4865;-14.3099,-1.2792,-5.4803;-14.0976,-2.5402,-6.1196;-12.7583,-2.6015,-6.504;</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-6.22897629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.41148349</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.69960646</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-6.23369284</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.40807249</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.70401057</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-6.22896974</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.41147837</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.69961288</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-6.23368716</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.40806793</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-4.70401611</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-02-25T02:04:18.272</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-6669.413204460</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-02-25T02:02:21.078</scalar>
            <molecule id="atomcoord">
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                        z3="-6.12785427"/>
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                        x3="-13.50166739"
                        y3="2.77712393"
                        z3="-6.5474623"/>
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                        x3="-12.90004454"
                        y3="3.40938966"
                        z3="-7.68044469"/>
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                        x3="-11.68566847"
                        y3="2.7701184"
                        z3="-7.92851283"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-11.55441306"
                        y3="1.76447656"
                        z3="-6.98383171"/>
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                        z3="-4.96997824"/>
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                        z3="-6.09073099"/>
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                        z3="-8.25345561"/>
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                        z3="-8.93663924"/>
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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">2518</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">558</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2518</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">558</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">0.0000010</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">0.0001625</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">0.0000288</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">0.0006233</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">0.0001054</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">2518</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">558</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">2518</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">558</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="restricted.orbitals">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:irrep"
                            size="10">554a|555a|556a|557a|558a|559a|560a|561a|562a|563a</array>
                     <array dataType="xsd:double" dictRef="t:eigen" size="10">-0.18116 -0.17570 -0.17019 -0.16612 -0.15563 -0.12923 -0.12328 -0.12221 -0.11294 -0.11003</array>
                     <array dataType="xsd:double"
                            dictRef="t:orbitalenergy"
                            size="10"
                            units="nonsi:electronvolt">-4.9296 -4.7810 -4.6312 -4.5204 -4.2349 -3.5166 -3.3546 -3.3255 -3.0734 -2.9941</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">1116.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-1116.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6956.794870 6958.905980 2.111111 -455.403808 456.803116 1.399308 -5249.681978 5250.439039 0.757061</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.7191</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-740.711157</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">146.303255</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">194849.088497 -195633.666818 -784.578321 26390.087013 -27102.473527 -712.386514 113436.669340 -114161.837976 -725.168636 6409.154824 -6417.415568 -8.260744 116053.179822 -116127.143561 -73.963740 1485.451410 -1496.030370 -10.578960</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">1-558</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
