<?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:o="http://www.iochem-bd.org/dictionary/orca/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="orca.log">
<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:program">
<scalar dataType="xsd:string">Orca</scalar>
</parameter>
<parameter dictRef="cc:programVersion">
<scalar dataType="xsd:string" id="copy.0">6.0.0</scalar>
</parameter>
<parameter dictRef="cc:programSubversion">
<scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<module cmlx:templateRef="basis">
<list cmlx:templateRef="group">
<array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
<array dataType="xsd:string" dictRef="o:primitive" size="6">17s12p7d2f1g 11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f</array>
<array dataType="xsd:string" dictRef="o:contraction" size="6">6s5p4d2f1g 5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="114">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="114">Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F</array>
<array dataType="xsd:integer" dictRef="o:group" size="114">1 1 2 3 4 5 3 5 3 5 3 5 3 5 5 5 3 4 5 4 5 3 5 3 5 4 5 5 3 5 3 5 3 5 3 4 2 2 5 5 6 6 6 2 2 5 5 6 6 6 2 2 5 5 6 6 6 1 1 2 3 4 5 3 5 3 5 3 5 3 5 5 5 3 4 5 4 5 3 5 3 5 4 5 5 3 5 3 5 3 5 3 4 2 2 5 5 6 6 6 2 2 5 5 6 6 6 2 2 5 5 6 6 6</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="Cu" id="a1" x3="8.99974" y3="8.777583" z3="10.985029"/>
<atom elementType="Cu" id="a2" x3="9.315304" y3="8.861513" z3="7.512402"/>
<atom elementType="O" id="a3" x3="8.336947" y3="9.103707" z3="9.175122"/>
<atom elementType="H" id="a4" x3="8.00556" y3="10.017317" z3="9.142459"/>
<atom elementType="N" id="a5" x3="9.523306" y3="7.98669" z3="12.78726"/>
<atom elementType="C" id="a6" x3="9.218077" y3="8.499052" z3="13.9869"/>
<atom elementType="H" id="a7" x3="8.721217" y3="9.459162" z3="13.983488"/>
<atom elementType="C" id="a8" x3="9.519354" y3="7.83746" z3="15.173206"/>
<atom elementType="H" id="a9" x3="9.248072" y3="8.288719" z3="16.119987"/>
<atom elementType="C" id="a10" x3="10.163198" y3="6.60358" z3="15.113021"/>
<atom elementType="H" id="a11" x3="10.410271" y3="6.064293" z3="16.020675"/>
<atom elementType="C" id="a12" x3="10.476772" y3="6.061766" z3="13.870975"/>
<atom elementType="H" id="a13" x3="10.963366" y3="5.09732" z3="13.785455"/>
<atom elementType="C" id="a14" x3="10.136937" y3="6.774484" z3="12.723318"/>
<atom elementType="C" id="a15" x3="10.363649" y3="6.30888" z3="11.365526"/>
<atom elementType="C" id="a16" x3="10.944881" y3="5.179041" z3="10.825742"/>
<atom elementType="H" id="a17" x3="11.40937" y3="4.313382" z3="11.268652"/>
<atom elementType="N" id="a18" x3="10.838999" y3="5.331246" z3="9.459705"/>
<atom elementType="C" id="a19" x3="10.185486" y3="6.548598" z3="9.217413"/>
<atom elementType="N" id="a20" x3="9.902169" y3="7.132921" z3="10.36825"/>
<atom elementType="C" id="a21" x3="11.243311" y3="4.556339" z3="8.408336"/>
<atom elementType="H" id="a22" x3="11.744631" y3="3.627301" z3="8.644718"/>
<atom elementType="C" id="a23" x3="10.993389" y3="5.000156" z3="7.140043"/>
<atom elementType="H" id="a24" x3="11.314307" y3="4.399876" z3="6.300606"/>
<atom elementType="C" id="a25" x3="10.340022" y3="6.241606" z3="6.945759"/>
<atom elementType="N" id="a26" x3="9.947312" y3="6.989148" z3="7.982297"/>
<atom elementType="C" id="a27" x3="10.067019" y3="6.834735" z3="5.633835"/>
<atom elementType="C" id="a28" x3="10.235265" y3="6.160032" z3="4.426224"/>
<atom elementType="H" id="a29" x3="10.584763" y3="5.135228" z3="4.416902"/>
<atom elementType="C" id="a30" x3="9.934516" y3="6.819318" z3="3.237181"/>
<atom elementType="H" id="a31" x3="10.05321" y3="6.3105" z3="2.287292"/>
<atom elementType="C" id="a32" x3="9.478176" y3="8.133055" z3="3.288389"/>
<atom elementType="H" id="a33" x3="9.232705" y3="8.68393" z3="2.388449"/>
<atom elementType="C" id="a34" x3="9.331935" y3="8.747566" z3="4.529635"/>
<atom elementType="H" id="a35" x3="8.977897" y3="9.765483" z3="4.619345"/>
<atom elementType="N" id="a36" x3="9.616536" y3="8.115679" z3="5.674785"/>
<atom elementType="O" id="a37" x3="8.186273" y3="10.496337" z3="11.501804"/>
<atom elementType="O" id="a38" x3="9.777921" y3="11.419764" z3="12.854654"/>
<atom elementType="C" id="a39" x3="8.757318" y3="11.427081" z3="12.166086"/>
<atom elementType="C" id="a40" x3="7.980311" y3="12.783658" z3="12.114366"/>
<atom elementType="F" id="a41" x3="7.068955" y3="12.863345" z3="11.113797"/>
<atom elementType="F" id="a42" x3="7.309683" y3="12.985072" z3="13.283837"/>
<atom elementType="F" id="a43" x3="8.828596" y3="13.830558" z3="11.95962"/>
<atom elementType="O" id="a44" x3="8.459584" y3="10.571851" z3="6.990169"/>
<atom elementType="O" id="a45" x3="10.155353" y3="11.722733" z3="5.987427"/>
<atom elementType="C" id="a46" x3="9.045875" y3="11.601168" z3="6.502319"/>
<atom elementType="C" id="a47" x3="8.113998" y3="12.858001" z3="6.551966"/>
<atom elementType="F" id="a48" x3="7.207793" y3="12.816107" z3="5.534495"/>
<atom elementType="F" id="a49" x3="8.80666" y3="14.012817" z3="6.419541"/>
<atom elementType="F" id="a50" x3="7.409354" y3="12.945722" z3="7.708802"/>
<atom elementType="O" id="a51" x3="11.380617" y3="9.441007" z3="8.109038"/>
<atom elementType="O" id="a52" x3="11.14634" y3="9.903709" z3="10.329034"/>
<atom elementType="C" id="a53" x3="11.763633" y3="9.553981" z3="9.305946"/>
<atom elementType="C" id="a54" x3="13.25773" y3="9.125664" z3="9.504156"/>
<atom elementType="F" id="a55" x3="13.379076" y3="7.767435" z3="9.372813"/>
<atom elementType="F" id="a56" x3="14.088087" y3="9.681717" z3="8.581651"/>
<atom elementType="F" id="a57" x3="13.756136" y3="9.442529" z3="10.723812"/>
<atom elementType="Cu" id="a58" x3="6.297138" y3="7.740442" z3="9.289102"/>
<atom elementType="Cu" id="a59" x3="5.958128" y3="7.696066" z3="12.760753"/>
<atom elementType="O" id="a60" x3="6.943338" y3="7.430041" z3="11.104988"/>
<atom elementType="H" id="a61" x3="7.266378" y3="6.51389" z3="11.146838"/>
<atom elementType="N" id="a62" x3="5.776161" y3="8.504357" z3="7.474826"/>
<atom elementType="C" id="a63" x3="6.091095" y3="7.97903" z3="6.283333"/>
<atom elementType="H" id="a64" x3="6.599532" y3="7.025097" z3="6.301604"/>
<atom elementType="C" id="a65" x3="5.785329" y3="8.620707" z3="5.087204"/>
<atom elementType="H" id="a66" x3="6.064997" y3="8.15994" z3="4.147505"/>
<atom elementType="C" id="a67" x3="5.127122" y3="9.847782" z3="5.12876"/>
<atom elementType="H" id="a68" x3="4.876601" y3="10.371644" z3="4.213036"/>
<atom elementType="C" id="a69" x3="4.803886" y3="10.403105" z3="6.362327"/>
<atom elementType="H" id="a70" x3="4.305835" y3="11.362871" z3="6.433509"/>
<atom elementType="C" id="a71" x3="5.149172" y3="9.71044" z3="7.520508"/>
<atom elementType="C" id="a72" x3="4.913405" y3="10.191958" z3="8.870898"/>
<atom elementType="C" id="a73" x3="4.317995" y3="11.32255" z3="9.393212"/>
<atom elementType="H" id="a74" x3="3.845383" y3="12.176918" z3="8.93715"/>
<atom elementType="N" id="a75" x3="4.420431" y3="11.189939" z3="10.761617"/>
<atom elementType="C" id="a76" x3="5.084328" y3="9.982172" z3="11.022622"/>
<atom elementType="N" id="a77" x3="5.378496" y3="9.385517" z3="9.880878"/>
<atom elementType="C" id="a78" x3="4.002718" y3="11.973921" z3="11.801227"/>
<atom elementType="H" id="a79" x3="3.491865" y3="12.893998" z3="11.550681"/>
<atom elementType="C" id="a80" x3="4.251876" y3="11.549303" z3="13.076107"/>
<atom elementType="H" id="a81" x3="3.920492" y3="12.156643" z3="13.906353"/>
<atom elementType="C" id="a82" x3="4.916874" y3="10.317178" z3="13.289195"/>
<atom elementType="N" id="a83" x3="5.321286" y3="9.560089" z3="12.264334"/>
<atom elementType="C" id="a84" x3="5.19292" y3="9.745363" z3="14.609814"/>
<atom elementType="C" id="a85" x3="5.017313" y3="10.436285" z3="15.807142"/>
<atom elementType="H" id="a86" x3="4.657978" y3="11.457701" z3="15.800965"/>
<atom elementType="C" id="a87" x3="5.324706" y3="9.797938" z3="17.005876"/>
<atom elementType="H" id="a88" x3="5.200404" y3="10.319471" z3="17.948128"/>
<atom elementType="C" id="a89" x3="5.795232" y3="8.488592" z3="16.974157"/>
<atom elementType="H" id="a90" x3="6.046909" y3="7.954033" z3="17.8822"/>
<atom elementType="C" id="a91" x3="5.947332" y3="7.85687" z3="15.742239"/>
<atom elementType="H" id="a92" x3="6.311539" y3="6.841332" z3="15.66794"/>
<atom elementType="N" id="a93" x3="5.655581" y3="8.468353" z3="14.587867"/>
<atom elementType="O" id="a94" x3="7.105311" y3="6.01111" z3="8.801648"/>
<atom elementType="O" id="a95" x3="5.511593" y3="5.080117" z3="7.457218"/>
<atom elementType="C" id="a96" x3="6.526778" y3="5.073312" z3="8.153666"/>
<atom elementType="C" id="a97" x3="7.280595" y3="3.705844" z3="8.246734"/>
<atom elementType="F" id="a98" x3="8.194567" y3="3.643058" z3="9.246342"/>
<atom elementType="F" id="a99" x3="7.942123" y3="3.452838" z3="7.082576"/>
<atom elementType="F" id="a100" x3="6.414059" y3="2.680323" z3="8.440251"/>
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<atom elementType="F" id="a106" x3="6.409432" y3="2.559431" z3="13.910142"/>
<atom elementType="F" id="a107" x3="7.853803" y3="3.600211" z3="12.652275"/>
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<atom elementType="O" id="a109" x3="4.13345" y3="6.607539" z3="9.962337"/>
<atom elementType="C" id="a110" x3="3.513136" y3="6.978892" z3="10.975596"/>
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<atom elementType="F" id="a114" x3="1.528737" y3="7.080583" z3="9.545401"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a37" order="S"/>
<bond atomRefs2="a1 a20" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a36" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a44" order="S"/>
<bond atomRefs2="a2 a26" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a5 a14" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a6 a8" order="S"/>
<bond atomRefs2="a8 a10" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a10 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a20" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a26" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a21 a23" order="S"/>
<bond atomRefs2="a21 a22" order="S"/>
<bond atomRefs2="a23 a25" order="S"/>
<bond atomRefs2="a23 a24" order="S"/>
<bond atomRefs2="a25 a27" order="S"/>
<bond atomRefs2="a25 a26" order="S"/>
<bond atomRefs2="a27 a36" order="S"/>
<bond atomRefs2="a27 a28" order="S"/>
<bond atomRefs2="a28 a29" order="S"/>
<bond atomRefs2="a28 a30" order="S"/>
<bond atomRefs2="a30 a31" order="S"/>
<bond atomRefs2="a30 a32" order="S"/>
<bond atomRefs2="a32 a33" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a34 a36" order="S"/>
<bond atomRefs2="a34 a35" order="S"/>
<bond atomRefs2="a37 a39" order="S"/>
<bond atomRefs2="a38 a39" order="S"/>
<bond atomRefs2="a39 a40" order="S"/>
<bond atomRefs2="a40 a43" order="S"/>
<bond atomRefs2="a40 a42" order="S"/>
<bond atomRefs2="a40 a41" order="S"/>
<bond atomRefs2="a44 a46" order="S"/>
<bond atomRefs2="a45 a46" order="S"/>
<bond atomRefs2="a46 a47" order="S"/>
<bond atomRefs2="a47 a49" order="S"/>
<bond atomRefs2="a47 a50" order="S"/>
<bond atomRefs2="a47 a48" order="S"/>
<bond atomRefs2="a51 a53" order="S"/>
<bond atomRefs2="a52 a53" order="S"/>
<bond atomRefs2="a53 a54" order="S"/>
<bond atomRefs2="a54 a57" order="S"/>
<bond atomRefs2="a54 a56" order="S"/>
<bond atomRefs2="a54 a55" order="S"/>
<bond atomRefs2="a58 a62" order="S"/>
<bond atomRefs2="a58 a94" order="S"/>
<bond atomRefs2="a58 a60" order="S"/>
<bond atomRefs2="a58 a77" order="S"/>
<bond atomRefs2="a59 a101" order="S"/>
<bond atomRefs2="a59 a93" order="S"/>
<bond atomRefs2="a59 a60" order="S"/>
<bond atomRefs2="a59 a83" order="S"/>
<bond atomRefs2="a60 a61" order="S"/>
<bond atomRefs2="a62 a71" order="S"/>
<bond atomRefs2="a62 a63" order="S"/>
<bond atomRefs2="a63 a64" order="S"/>
<bond atomRefs2="a63 a65" order="S"/>
<bond atomRefs2="a65 a67" order="S"/>
<bond atomRefs2="a65 a66" order="S"/>
<bond atomRefs2="a67 a69" order="S"/>
<bond atomRefs2="a67 a68" order="S"/>
<bond atomRefs2="a69 a70" order="S"/>
<bond atomRefs2="a69 a71" order="S"/>
<bond atomRefs2="a71 a72" order="S"/>
<bond atomRefs2="a72 a77" order="S"/>
<bond atomRefs2="a72 a73" order="S"/>
<bond atomRefs2="a73 a75" order="S"/>
<bond atomRefs2="a73 a74" order="S"/>
<bond atomRefs2="a75 a76" order="S"/>
<bond atomRefs2="a75 a78" order="S"/>
<bond atomRefs2="a76 a83" order="S"/>
<bond atomRefs2="a76 a77" order="S"/>
<bond atomRefs2="a78 a79" order="S"/>
<bond atomRefs2="a78 a80" order="S"/>
<bond atomRefs2="a80 a82" order="S"/>
<bond atomRefs2="a80 a81" order="S"/>
<bond atomRefs2="a82 a84" order="S"/>
<bond atomRefs2="a82 a83" order="S"/>
<bond atomRefs2="a84 a85" order="S"/>
<bond atomRefs2="a84 a93" order="S"/>
<bond atomRefs2="a85 a87" order="S"/>
<bond atomRefs2="a85 a86" order="S"/>
<bond atomRefs2="a87 a88" order="S"/>
<bond atomRefs2="a87 a89" order="S"/>
<bond atomRefs2="a89 a91" order="S"/>
<bond atomRefs2="a89 a90" order="S"/>
<bond atomRefs2="a91 a93" order="S"/>
<bond atomRefs2="a91 a92" order="S"/>
<bond atomRefs2="a94 a96" order="S"/>
<bond atomRefs2="a95 a96" order="S"/>
<bond atomRefs2="a96 a97" order="S"/>
<bond atomRefs2="a97 a100" order="S"/>
<bond atomRefs2="a97 a99" order="S"/>
<bond atomRefs2="a97 a98" order="S"/>
<bond atomRefs2="a101 a103" order="S"/>
<bond atomRefs2="a102 a103" order="S"/>
<bond atomRefs2="a103 a104" order="S"/>
<bond atomRefs2="a104 a107" order="S"/>
<bond atomRefs2="a104 a106" order="S"/>
<bond atomRefs2="a104 a105" order="S"/>
<bond atomRefs2="a108 a110" order="S"/>
<bond atomRefs2="a109 a110" order="S"/>
<bond atomRefs2="a110 a111" order="S"/>
<bond atomRefs2="a111 a114" order="S"/>
<bond atomRefs2="a111 a113" order="S"/>
<bond atomRefs2="a111 a112" order="S"/>
</bondArray>
<formula concise="C44H24Cu4F18N10O14">
<atomArray count="44 24 4 18 10 14" elementType="C H Cu F N O"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">1488.6846576000003</scalar>
</property>
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</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="section" name="Hamiltonian">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">4842</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="General Settings">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">CuCu_dimer_freq</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">748</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3258</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">27280.4573536479 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Acceleration">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="SCF Procedure">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
</list>
</module>
<module cmlx:templateRef="section" name="Convergence Tolerance">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="input" id="initialization">
<module cmlx:templateRef="job">
<molecule id="initial">
<atomArray>
<atom elementType="Cu" id="a1" x3="8.99974" y3="8.777583" z3="10.985029">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
</atom>
<atom elementType="Cu" id="a2" x3="9.315304" y3="8.861513" z3="7.512402">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">29</scalar>
</atom>
<atom elementType="O" id="a3" x3="8.336947" y3="9.103707" z3="9.175122">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
</atom>
<atom elementType="H" id="a4" x3="8.00556" y3="10.017317" z3="9.142459">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="N" id="a5" x3="9.523306" y3="7.98669" z3="12.78726">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
</atom>
<atom elementType="C" id="a6" x3="9.218077" y3="8.499052" z3="13.9869">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a7" x3="8.721217" y3="9.459162" z3="13.983488">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
</atom>
<atom elementType="C" id="a8" x3="9.519354" y3="7.83746" z3="15.173206">
<scalar dataType="" dictRef="cc:basis"/>
<scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
</atom>
<atom elementType="H" id="a9" x3="9.248072" y3="8.288719" z3="16.119987">
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<formula concise="C44H24Cu4F18N10O14">
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<module cmlx:templateRef="block">
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<scalar dataType="xsd:string" dictRef="o:parameter"/>
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<module cmlx:templateRef="block">
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<scalar dataType="xsd:string" dictRef="o:parameters">nprocs 4</scalar>
</module>
<module cmlx:templateRef="block">
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<scalar dataType="xsd:string" dictRef="o:parameters">HFTyp UKS</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation"/>
<module dictRef="cc:finalization" id="finalization">
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<module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,10,32,8,28,12,23,34,6,21,16,27,14,25,15,19,36,5,26,20,18;87,67,89,65,85,69,80,91,63,78,73,84,71,82,72,76,93,62,83,77,75;53,54,55,56,57,51,52;110,111,112,113,114,108,109;39,40,41,42,43,37,38;46,47,48,49,50,44,45;96,97,98,99,100,94,95;103,104,105,106,107,101,102;1;2;58;59;3;60/E:;;6*(3,4,5)(6,7);;;;;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17-1,18-1,19-1,20-1;2*1.3,6.1,7.1;4*1.3,6-1,7.1;;;;;2*1.1/rA:114nCuCuO3HNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNOO1C3CFFFOO1C3CFFFO1O1C3CFFFCuCuO3HNC3HC3HC3HC3HC3C3C3HNC3NC3HC3HC3NC3C3HC3HC3HC3HNOO1C3CFFFOO1C3CFFFO1O1C3CFFF/rB:;s1s2;s3;s1;s5;s6;s6;s8;s8;s10;s10;s12;s5s12;s14;s15;s16;s16;s18;s1s15s19;s18;s21;s21;s23;s23;s2s19s25;s25;s27;s28;s28;s30;s30;s32;s32;s34;s2s27s34;s1;;s37s38;s39;s40;s40;s40;s2;;s44s45;s46;s47;s47;s47;;;s51s52;s53;s54;s54;s54;;;s58s59;s60;s58;s62;s63;s63;s65;s65;s67;s67;s69;s62s69;s71;s72;s73;s73;s75;s58s72s76;s75;s78;s78;s80;s80;s59s76s82;s82;s84;s85;s85;s87;s87;s89;s89;s91;s59s84s91;s58;;s94s95;s96;s97;s97;s97;s59;;s101s102;s103;s104;s104;s104;;;s108s109;s110;s111;s111;s111;/rC:8.9997,8.7776,10.985;9.3153,8.8615,7.5124;8.3369,9.1037,9.1751;8.0056,10.0173,9.1425;9.5233,7.9867,12.7873;9.2181,8.4991,13.9869;8.7212,9.4592,13.9835;9.5194,7.8375,15.1732;9.2481,8.2887,16.12;10.1632,6.6036,15.113;10.4103,6.0643,16.0207;10.4768,6.0618,13.871;10.9634,5.0973,13.7855;10.1369,6.7745,12.7233;10.3636,6.3089,11.3655;10.9449,5.179,10.8257;11.4094,4.3134,11.2687;10.839,5.3312,9.4597;10.1855,6.5486,9.2174;9.9022,7.1329,10.3682;11.2433,4.5563,8.4083;11.7446,3.6273,8.6447;10.9934,5.0002,7.14;11.3143,4.3999,6.3006;10.34,6.2416,6.9458;9.9473,6.9891,7.9823;10.067,6.8347,5.6338;10.2353,6.16,4.4262;10.5848,5.1352,4.4169;9.9345,6.8193,3.2372;10.0532,6.3105,2.2873;9.4782,8.1331,3.2884;9.2327,8.6839,2.3884;9.3319,8.7476,4.5296;8.9779,9.7655,4.6193;9.6165,8.1157,5.6748;8.1863,10.4963,11.5018;9.7779,11.4198,12.8547;8.7573,11.4271,12.1661;7.9803,12.7837,12.1144;7.069,12.8633,11.1138;7.3097,12.9851,13.2838;8.8286,13.8306,11.9596;8.4596,10.5719,6.9902;10.1554,11.7227,5.9874;9.0459,11.6012,6.5023;8.114,12.858,6.552;7.2078,12.8161,5.5345;8.8067,14.0128,6.4195;7.4094,12.9457,7.7088;11.3806,9.441,8.109;11.1463,9.9037,10.329;11.7636,9.554,9.3059;13.2577,9.1257,9.5042;13.3791,7.7674,9.3728;14.0881,9.6817,8.5817;13.7561,9.4425,10.7238;6.2971,7.7404,9.2891;5.9581,7.6961,12.7608;6.9433,7.43,11.105;7.2664,6.5139,11.1468;5.7762,8.5044,7.4748;6.0911,7.979,6.2833;6.5995,7.0251,6.3016;5.7853,8.6207,5.0872;6.065,8.1599,4.1475;5.1271,9.8478,5.1288;4.8766,10.3716,4.213;4.8039,10.4031,6.3623;4.3058,11.3629,6.4335;5.1492,9.7104,7.5205;4.9134,10.192,8.8709;4.318,11.3225,9.3932;3.8454,12.1769,8.9372;4.4204,11.1899,10.7616;5.0843,9.9822,11.0226;5.3785,9.3855,9.8809;4.0027,11.9739,11.8012;3.4919,12.894,11.5507;4.2519,11.5493,13.0761;3.9205,12.1566,13.9064;4.9169,10.3172,13.2892;5.3213,9.5601,12.2643;5.1929,9.7454,14.6098;5.0173,10.4363,15.8071;4.658,11.4577,15.801;5.3247,9.7979,17.0059;5.2004,10.3195,17.9481;5.7952,8.4886,16.9742;6.0469,7.954,17.8822;5.9473,7.8569,15.7422;6.3115,6.8413,15.6679;5.6556,8.4684,14.5879;7.1053,6.0111,8.8016;5.5116,5.0801,7.4572;6.5268,5.0733,8.1537;7.2806,3.7058,8.2467;8.1946,3.6431,9.2463;7.9421,3.4528,7.0826;6.4141,2.6803,8.4403;6.7998,5.9858,13.3037;5.1011,4.8744,14.3446;6.2073,4.9732,13.8176;7.1227,3.7036,13.7903;8.0041,3.7363,14.8301;6.4094,2.5594,13.9101;7.8538,3.6002,12.6523;3.8909,7.1118,12.1724;4.1334,6.6075,9.9623;3.5131,6.9789,10.9756;2.0219,7.4108,10.7637;1.9048,8.7711,10.8773;1.1844,6.8695,11.6886;1.5287,7.0806,9.5454;/R:/0/N:30,10,32,8,28,12,23,34,6,21,16,27,14,25,15,46,39,19,47,40,2,1,48,49,50,41,42,43,18,36,5,26,20,45,38,44,37,3;87,67,89,65,85,69,80,91,63,78,73,84,71,82,72,103,96,76,104,97,59,58,105,106,107,98,99,100,75,93,62,83,77,102,95,101,94,60;53,54,55,56,57,51,52;110,111,112,113,114,108,109/E:2*(23,24,25)(26,27,28);2*(3,4,5)(6,7)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,22.4,34.1,35.1,38.3;2*1.3,6.1,7.1</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="technical">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
</list>
</list>
<list cmlx:templateRef="radii">
<array dataType="xsd:string" dictRef="cc:elementType" size="6">Cu O H N C F</array>
<array dataType="xsd:double" dictRef="o:radius" size="6" units="nonsi:angstrom">1.6800 1.8240 1.3200 1.8600 2.0400 1.7640</array>
<scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
</list>
<list cmlx:templateRef="parameters" dictRef="parameters">
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">10136</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">8315.8597</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3600.2772</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  5.0s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">5.9s</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-11654.49167401431987</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">27280.45735364790380</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-38934.78335986128513</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-70625.66471876399009</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">31690.88135890270496</scalar>
<scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.16566780093719</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-23278.91949439436939</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">11624.42782038004952</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00258626524237</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">375.999973537091</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">371.999974427236</scalar>
<scalar dataType="xsd:double" dictRef="cc:totale">747.999947964327</scalar>
<scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-868.434771400201</scalar>
<scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-27.371780258691</scalar>
<scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-895.806551658892</scalar>
</list>
</module>
<module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:s2">6.007689</scalar>
<scalar dataType="xsd:double" dictRef="cc:sideal">2.0</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2ideal">6.000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:s2deviation">0.007689</scalar>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
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<array dataType="xsd:string" dictRef="cc:elementType" size="114">Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F</array>
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<array dataType="xsd:double" dictRef="x:spin" size="114">0.604768 0.589843 0.241560 -0.002538 0.088973 -0.003906 0.003601 0.006972 0.001718 -0.004943 0.000235 0.004145 0.002005 -0.000878 0.001192 -0.000418 0.001733 0.009610 -0.000021 0.088621 -0.004028 0.001091 0.003397 0.001561 -0.003974 0.083138 0.000550 0.002552 0.001910 -0.005267 0.000269 0.005885 0.001645 -0.005145 0.003201 0.083900 0.076411 0.001195 -0.001739 0.011471 -0.000142 0.000536 0.001848 0.088918 0.002425 -0.001532 0.013874 0.000088 0.002443 0.000121 0.001232 0.001197 -0.000913 -0.000286 -0.000066 0.000014 0.000006 0.604183 0.589913 0.242207 -0.002523 0.088925 -0.003969 0.003603 0.007026 0.001720 -0.004972 0.000225 0.004141 0.002002 -0.000847 0.001126 -0.000360 0.001731 0.009622 0.000014 0.088277 -0.003972 0.001093 0.003357 0.001566 -0.003886 0.083210 0.000543 0.002556 0.001899 -0.005277 0.000273 0.005902 0.001643 -0.005138 0.003183 0.083797 0.076117 0.001335 -0.001668 0.011409 -0.000146 0.000536 0.001842 0.089178 0.002354 -0.001577 0.013939 0.000132 0.002443 0.000090 0.001268 0.001132 -0.000913 -0.000278 -0.000065 0.000013 0.000006</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="114">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="114">Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F</array>
<array dataType="xsd:double" dictRef="x:charge" size="114">-0.163577 -0.135561 0.225546 -0.112403 0.298268 -0.015539 0.033528 0.020527 0.033018 0.042081 0.036124 0.043413 0.037944 -0.109278 -0.129706 0.017174 0.028863 0.371261 -0.234833 0.281712 0.039848 0.046192 0.032372 0.042938 -0.092362 0.308312 -0.100932 0.052607 0.037663 0.050659 0.038157 0.030395 0.036167 -0.011757 0.033782 0.290181 0.152310 0.046251 -0.570283 -0.618181 0.188241 0.176690 0.181794 0.140835 0.045737 -0.569532 -0.620113 0.175938 0.186410 0.180661 0.098950 0.092026 -0.582008 -0.614134 0.160841 0.170097 0.177158 -0.162160 -0.135017 0.225648 -0.112605 0.298518 -0.015501 0.033878 0.020685 0.033047 0.042178 0.036183 0.043534 0.037888 -0.109047 -0.129896 0.017406 0.028847 0.371241 -0.235476 0.281412 0.039668 0.046125 0.031844 0.042960 -0.093002 0.308403 -0.101093 0.052463 0.037650 0.050646 0.038142 0.030340 0.036139 -0.011750 0.033698 0.290372 0.151436 0.046652 -0.570010 -0.618245 0.187782 0.176570 0.181498 0.141303 0.045565 -0.569652 -0.619977 0.175510 0.185762 0.181769 0.097993 0.089892 -0.583380 -0.614134 0.160845 0.169945 0.177035</array>
<array dataType="xsd:double" dictRef="x:spin" size="114">0.645314 0.622735 0.200364 0.013250 0.070870 0.004889 0.001283 0.003974 0.000999 -0.002659 -0.000170 0.002973 0.001017 0.005058 0.003693 0.001703 0.000764 0.006625 0.012701 0.069725 -0.002501 0.000265 0.002441 0.000894 0.002230 0.066088 0.004832 0.002031 0.000966 -0.003071 -0.000201 0.003140 0.000869 0.003817 0.001244 0.065329 0.066998 0.000885 0.007878 0.007425 -0.000040 0.000710 0.002145 0.079373 0.002060 0.009593 0.008886 0.000228 0.002764 0.000282 -0.000424 -0.000252 -0.001453 -0.000303 -0.000106 0.000012 -0.000004 0.644568 0.622875 0.200725 0.013240 0.070785 0.004882 0.001287 0.003965 0.000999 -0.002655 -0.000170 0.002971 0.001015 0.005047 0.003691 0.001716 0.000764 0.006627 0.012686 0.069555 -0.002473 0.000267 0.002448 0.000895 0.002272 0.066165 0.004829 0.002021 0.000964 -0.003059 -0.000200 0.003141 0.000869 0.003828 0.001240 0.065284 0.066834 0.000992 0.007920 0.007401 -0.000046 0.000708 0.002138 0.079544 0.002006 0.009586 0.008909 0.000279 0.002766 0.000248 -0.000380 -0.000284 -0.001430 -0.000297 -0.000104 0.000011 -0.000003</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="114">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="114">Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F Cu Cu O H N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N O O C C F F F O O C C F F F O O C C F F F</array>
<array dataType="xsd:double" dictRef="o:na" size="114">28.4868 28.5041 8.6796 0.7180 7.0996 5.9263 0.8981 6.0960 0.8858 6.0311 0.8786 6.1341 0.9018 5.9432 5.6914 6.1310 0.8589 6.8581 5.7468 7.0502 5.9967 0.8619 6.0892 0.8939 5.7377 7.0011 5.8848 6.0965 0.9012 6.0388 0.8710 6.0706 0.8759 5.9662 0.8900 7.1131 8.5061 8.4478 5.7087 5.5540 9.1697 9.1733 9.1591 8.4911 8.4335 5.6857 5.5657 9.1684 9.1559 9.1653 8.5181 8.4780 5.7070 5.5977 9.1746 9.1665 9.1653 28.4836 28.5074 8.6776 0.7179 7.0982 5.9261 0.8990 6.0949 0.8857 6.0328 0.8781 6.1342 0.9022 5.9402 5.6942 6.1283 0.8585 6.8588 5.7509 7.0535 5.9971 0.8622 6.0884 0.8940 5.7297 7.0007 5.8951 6.0960 0.9014 6.0399 0.8711 6.0699 0.8758 5.9673 0.8894 7.1085 8.5092 8.4476 5.7077 5.5537 9.1696 9.1732 9.1595 8.4894 8.4342 5.6879 5.5626 9.1691 9.1563 9.1655 8.5181 8.4772 5.7073 5.5970 9.1747 9.1666 9.1655</array>
<array dataType="xsd:double" dictRef="o:za" size="114">29.0000 29.0000 8.0000 1.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 29.0000 29.0000 8.0000 1.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000 8.0000 8.0000 6.0000 6.0000 9.0000 9.0000 9.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="114">0.5132 0.4959 -0.6796 0.2820 -0.0996 0.0737 0.1019 -0.0960 0.1142 -0.0311 0.1214 -0.1341 0.0982 0.0568 0.3086 -0.1310 0.1411 0.1419 0.2532 -0.0502 0.0033 0.1381 -0.0892 0.1061 0.2623 -0.0011 0.1152 -0.0965 0.0988 -0.0388 0.1290 -0.0706 0.1241 0.0338 0.1100 -0.1131 -0.5061 -0.4478 0.2913 0.4460 -0.1697 -0.1733 -0.1591 -0.4911 -0.4335 0.3143 0.4343 -0.1684 -0.1559 -0.1653 -0.5181 -0.4780 0.2930 0.4023 -0.1746 -0.1665 -0.1653 0.5164 0.4926 -0.6776 0.2821 -0.0982 0.0739 0.1010 -0.0949 0.1143 -0.0328 0.1219 -0.1342 0.0978 0.0598 0.3058 -0.1283 0.1415 0.1412 0.2491 -0.0535 0.0029 0.1378 -0.0884 0.1060 0.2703 -0.0007 0.1049 -0.0960 0.0986 -0.0399 0.1289 -0.0699 0.1242 0.0327 0.1106 -0.1085 -0.5092 -0.4476 0.2923 0.4463 -0.1696 -0.1732 -0.1595 -0.4894 -0.4342 0.3121 0.4374 -0.1691 -0.1563 -0.1655 -0.5181 -0.4772 0.2927 0.4030 -0.1747 -0.1666 -0.1655</array>
<array dataType="xsd:double" dictRef="o:va" size="114">2.4334 2.5167 1.7145 0.9765 3.2454 4.0195 1.0245 3.9486 1.0048 3.9046 0.9988 3.9720 1.0152 3.9510 3.6346 3.9689 1.0064 3.5327 3.8501 3.1097 3.9268 1.0008 3.8677 1.0141 3.7900 3.1504 3.8412 3.9476 1.0155 3.9226 0.9957 3.9255 0.9986 4.0622 1.0200 3.2390 1.9506 2.0590 4.2200 4.4646 1.1373 1.1251 1.1531 1.9554 2.0694 4.1989 4.4795 1.1278 1.1598 1.1409 1.9078 1.9619 4.2411 4.4654 1.1092 1.1400 1.1458 2.4256 2.5232 1.7171 0.9759 3.2457 4.0221 1.0256 3.9487 1.0048 3.9073 0.9986 3.9703 1.0157 3.9518 3.6363 3.9693 1.0062 3.5319 3.8599 3.1082 3.9251 1.0010 3.8724 1.0140 3.7701 3.1510 3.8591 3.9476 1.0157 3.9229 0.9958 3.9247 0.9985 4.0615 1.0197 3.2415 1.9463 2.0603 4.2185 4.4654 1.1375 1.1259 1.1525 1.9574 2.0693 4.2004 4.4774 1.1269 1.1592 1.1415 1.9070 1.9654 4.2401 4.4634 1.1089 1.1398 1.1456</array>
<array dataType="xsd:double" dictRef="o:bva" size="114">2.0529 2.1536 1.6844 0.9765 3.2384 4.0195 1.0245 3.9486 1.0048 3.9046 0.9988 3.9720 1.0152 3.9510 3.6345 3.9689 1.0064 3.5326 3.8500 3.1026 3.9268 1.0008 3.8676 1.0141 3.7899 3.1442 3.8412 3.9476 1.0155 3.9225 0.9957 3.9255 0.9986 4.0621 1.0200 3.2328 1.9450 2.0590 4.2200 4.4645 1.1373 1.1251 1.1531 1.9478 2.0693 4.1988 4.4794 1.1278 1.1598 1.1409 1.9078 1.9619 4.2411 4.4654 1.1092 1.1400 1.1458 2.0457 2.1600 1.6870 0.9759 3.2387 4.0221 1.0256 3.9487 1.0048 3.9073 0.9986 3.9703 1.0157 3.9518 3.6363 3.9692 1.0062 3.5318 3.8599 3.1012 3.9251 1.0010 3.8724 1.0140 3.7700 3.1449 3.8590 3.9476 1.0157 3.9228 0.9958 3.9247 0.9985 4.0614 1.0197 3.2354 1.9408 2.0603 4.2185 4.4653 1.1375 1.1259 1.1525 1.9498 2.0692 4.2004 4.4773 1.1269 1.1592 1.1415 1.9070 1.9654 4.2401 4.4634 1.1089 1.1398 1.1456</array>
<array dataType="xsd:double" dictRef="o:fa" size="114">0.3805 0.3632 0.0300 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0071 0.0000 0.0000 0.0000 0.0000 0.0001 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0056 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0076 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3799 0.3632 0.0302 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0070 0.0000 0.0000 0.0000 0.0000 0.0001 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0055 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0076 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
</module>
<module cmlx:templateRef="bonds">
<array dataType="xsd:double" dictRef="x:distance" size="130">0.3076 0.3838 0.5520 0.2716 0.1115 0.3920 0.4247 0.4185 0.3053 0.1853 0.9311 1.4049 1.2802 0.9516 1.3967 0.9924 1.3778 0.9806 1.4042 1.0112 1.3966 1.0412 1.4445 1.1231 1.0073 1.1941 1.1066 1.1709 1.2808 1.2596 0.9917 1.4960 1.0075 1.2378 1.3153 1.0195 1.3694 1.2733 1.0037 1.4036 0.9767 1.3930 0.9881 1.3904 0.9578 1.4511 1.4774 1.7788 0.9585 1.1062 1.0944 1.1581 1.4267 1.8160 0.9644 1.1084 1.1624 1.1170 0.1005 1.5655 1.6609 0.9493 1.1038 1.1350 1.1427 0.3067 0.3820 0.5515 0.2713 0.1101 0.3930 0.4268 0.4180 0.3059 0.1865 0.9304 1.4058 1.2792 0.9510 1.3981 0.9912 1.3787 0.9802 1.4052 1.0111 1.3962 1.0429 1.4469 1.1209 1.0059 1.1936 1.1063 1.1705 1.2818 1.2592 0.9923 1.4966 1.0072 1.2353 1.3114 1.0187 1.3694 1.2816 1.0034 1.4038 0.9768 1.3928 0.9879 1.3904 0.9580 1.4500 1.4749 1.7806 0.9582 1.1065 1.0961 1.1567 1.4289 1.8143 0.9644 1.1063 1.1619 1.1166 0.1004 1.5630 1.6637 0.9488 1.1029 1.1347 1.1425</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="130">0 2 0 4 0 19 0 36 0 51 1 2 1 25 1 35 1 43 1 50 2 3 4 5 4 13 5 6 5 7 7 8 7 9 9 10 9 11 11 12 11 13 13 14 14 15 14 19 15 16 15 17 17 18 17 20 18 19 18 25 20 21 20 22 22 23 22 24 24 25 24 26 26 27 26 35 27 28 27 29 29 30 29 31 31 32 31 33 33 34 33 35 36 38 37 38 38 39 39 40 39 41 39 42 43 45 44 45 45 46 46 47 46 48 46 49 50 51 50 52 51 52 52 53 53 54 53 55 53 56 57 59 57 61 57 76 57 93 57 108 58 59 58 82 58 92 58 100 58 107 59 60 61 62 61 70 62 63 62 64 64 65 64 66 66 67 66 68 68 69 68 70 70 71 71 72 71 76 72 73 72 74 74 75 74 77 75 76 75 82 77 78 77 79 79 80 79 81 81 82 81 83 83 84 83 92 84 85 84 86 86 87 86 88 88 89 88 90 90 91 90 92 93 95 94 95 95 96 96 97 96 98 96 99 100 102 101 102 102 103 103 104 103 105 103 106 107 108 107 109 108 109 109 110 110 111 110 112 110 113</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.289266228</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-11654.780940242257</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.010957120 0.035455663 0.024498543 0.003984138 0.000078995 0.004063134 -0.746819674 0.508021940 -0.238797734</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.240085496</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">0.610248833</scalar>
</module>
<module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
<scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
<scalar dataType="xsd:double" dictRef="cc:totalmass">1512.90</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-11654.78094024</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.67754285</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.08405965</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
<scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-11654.01650519</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.08689220</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.67754285</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.76443505</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-11654.01650519</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-11654.01556099</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00151960</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.15805474</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01976470</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02271870</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.20205774</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-11654.01556099</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.20205774</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-11654.21761873</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.56332152</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
