<?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">6.1.0</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="4">1 2 3 4</array>
<array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s3p 11s6p2d1f 5s1p</array>
<array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p 5s3p2d1f 3s1p</array>
</list>
<list dictRef="atombasis">
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:integer" dictRef="o:group" size="87">1 1 1 1 1 1 1 1 1 1 2 3 1 1 1 3 1 1 1 3 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
</list>
</module>
</parameterList>
<molecule id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="-1.093696" y3="5.539239" z3="10.999165"/>
<atom elementType="C" id="a2" x3="-0.942357" y3="5.960965" z3="9.571685"/>
<atom elementType="C" id="a3" x3="-0.506515" y3="7.183521" z3="9.191481"/>
<atom elementType="C" id="a4" x3="-0.595192" y3="7.593167" z3="7.740977"/>
<atom elementType="C" id="a5" x3="0.068088" y3="8.147068" z3="10.089918"/>
<atom elementType="C" id="a6" x3="0.6460" y3="7.886844" z3="11.330808"/>
<atom elementType="C" id="a7" x3="0.87689" y3="6.722428" z3="12.060998"/>
<atom elementType="C" id="a8" x3="0.205543" y3="5.377049" z3="11.838345"/>
<atom elementType="C" id="a9" x3="-0.192375" y3="4.798748" z3="13.202754"/>
<atom elementType="C" id="a10" x3="1.111288" y3="4.361796" z3="11.132637"/>
<atom elementType="Li" id="a11" x3="3.121537" y3="6.612905" z3="11.606664"/>
<atom elementType="N" id="a12" x3="4.441795" y3="5.416709" z3="12.901319"/>
<atom elementType="C" id="a13" x3="3.701017" y3="5.163062" z3="14.132315"/>
<atom elementType="C" id="a14" x3="5.55876" y3="6.333719" z3="13.133644"/>
<atom elementType="C" id="a15" x3="5.121254" y3="7.765554" z3="13.3984"/>
<atom elementType="N" id="a16" x3="4.30454" y3="8.318491" z3="12.319212"/>
<atom elementType="C" id="a17" x3="3.546536" y3="9.471694" z3="12.78845"/>
<atom elementType="C" id="a18" x3="5.088661" y3="8.666531" z3="11.127134"/>
<atom elementType="C" id="a19" x3="4.319933" y3="8.383028" z3="9.846086"/>
<atom elementType="N" id="a20" x3="4.032291" y3="6.957173" z3="9.680534"/>
<atom elementType="C" id="a21" x3="5.222378" y3="6.204515" z3="9.310427"/>
<atom elementType="C" id="a22" x3="3.007022" y3="6.753584" z3="8.660881"/>
<atom elementType="C" id="a23" x3="4.938381" y3="4.154976" z3="12.36303"/>
<atom elementType="H" id="a24" x3="-1.63319" y3="4.586492" z3="11.030702"/>
<atom elementType="H" id="a25" x3="-1.717333" y3="6.269212" z3="11.530976"/>
<atom elementType="H" id="a26" x3="-1.28228" y3="5.267888" z3="8.806225"/>
<atom elementType="H" id="a27" x3="0.138181" y3="9.170071" z3="9.728064"/>
<atom elementType="H" id="a28" x3="1.034593" y3="8.782695" z3="11.81561"/>
<atom elementType="H" id="a29" x3="1.190431" y3="6.902456" z3="13.092442"/>
<atom elementType="H" id="a30" x3="-1.151999" y3="8.530169" z3="7.641313"/>
<atom elementType="H" id="a31" x3="-1.103691" y3="6.838921" z3="7.137402"/>
<atom elementType="H" id="a32" x3="0.394658" y3="7.771018" z3="7.307645"/>
<atom elementType="H" id="a33" x3="1.426029" y3="4.731949" z3="10.155837"/>
<atom elementType="H" id="a34" x3="0.593143" y3="3.408958" z3="10.975424"/>
<atom elementType="H" id="a35" x3="2.009973" y3="4.153835" z3="11.723533"/>
<atom elementType="H" id="a36" x3="0.674744" y3="4.707653" z3="13.86299"/>
<atom elementType="H" id="a37" x3="-0.639102" y3="3.804568" z3="13.103363"/>
<atom elementType="H" id="a38" x3="-0.919305" y3="5.445908" z3="13.700985"/>
<atom elementType="H" id="a39" x3="2.793463" y3="5.68808" z3="8.57021"/>
<atom elementType="H" id="a40" x3="3.333369" y3="7.122648" z3="7.676128"/>
<atom elementType="H" id="a41" x3="2.089736" y3="7.268135" z3="8.949608"/>
<atom elementType="H" id="a42" x3="5.619481" y3="6.530891" z3="8.336384"/>
<atom elementType="H" id="a43" x3="4.971615" y3="5.147183" z3="9.240054"/>
<atom elementType="H" id="a44" x3="6.014574" y3="6.315244" z3="10.049922"/>
<atom elementType="H" id="a45" x3="3.362626" y3="8.910768" z3="9.871991"/>
<atom elementType="H" id="a46" x3="4.881759" y3="8.775115" z3="8.983627"/>
<atom elementType="H" id="a47" x3="6.018721" y3="8.097656" z3="11.1308"/>
<atom elementType="H" id="a48" x3="5.379347" y3="9.725107" z3="11.150221"/>
<atom elementType="H" id="a49" x3="4.528685" y3="7.805636" z3="14.314365"/>
<atom elementType="H" id="a50" x3="6.016801" y3="8.378067" z3="13.583565"/>
<atom elementType="H" id="a51" x3="6.200856" y3="6.300154" z3="12.251119"/>
<atom elementType="H" id="a52" x3="6.175393" y3="5.99439" z3="13.981226"/>
<atom elementType="H" id="a53" x3="4.103945" y3="3.485787" z3="12.150266"/>
<atom elementType="H" id="a54" x3="5.612714" y3="3.646056" z3="13.06858"/>
<atom elementType="H" id="a55" x3="5.480491" y3="4.328199" z3="11.433166"/>
<atom elementType="H" id="a56" x3="3.233966" y3="6.075037" z3="14.503995"/>
<atom elementType="H" id="a57" x3="4.353151" y3="4.758972" z3="14.921973"/>
<atom elementType="H" id="a58" x3="2.909832" y3="4.439505" z3="13.938577"/>
<atom elementType="H" id="a59" x3="2.980166" y3="9.906589" z3="11.965495"/>
<atom elementType="H" id="a60" x3="2.838022" y3="9.168647" z3="13.560605"/>
<atom elementType="H" id="a61" x3="4.203175" y3="10.252387" z3="13.201115"/>
<atom elementType="C" id="a62" x3="8.600936" y3="3.011438" z3="9.122822"/>
<atom elementType="C" id="a63" x3="7.231044" y3="2.476351" z3="9.419057"/>
<atom elementType="C" id="a64" x3="7.152391" y3="1.590628" z3="10.62718"/>
<atom elementType="C" id="a65" x3="6.189325" y3="2.793033" z3="8.639059"/>
<atom elementType="C" id="a66" x3="4.807416" y3="2.367684" z3="8.798109"/>
<atom elementType="C" id="a67" x3="3.811275" y3="2.83655" z3="8.033281"/>
<atom elementType="C" id="a68" x3="2.399548" y3="2.475681" z3="8.164108"/>
<atom elementType="C" id="a69" x3="1.434235" y3="3.079953" z3="7.457007"/>
<atom elementType="C" id="a70" x3="1.559294" y3="4.170591" z3="6.44392"/>
<atom elementType="C" id="a71" x3="2.046125" y3="1.404188" z3="9.158726"/>
<atom elementType="H" id="a72" x3="6.135589" y3="1.308945" z3="10.894615"/>
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<atom elementType="H" id="a74" x3="7.6056" y3="2.085518" z3="11.491123"/>
<atom elementType="H" id="a75" x3="8.610581" y3="3.629573" z3="8.224422"/>
<atom elementType="H" id="a76" x3="8.971547" y3="3.613604" z3="9.958679"/>
<atom elementType="H" id="a77" x3="9.317918" y3="2.196015" z3="8.984669"/>
<atom elementType="H" id="a78" x3="6.378424" y3="3.451761" z3="7.793605"/>
<atom elementType="H" id="a79" x3="4.58397" y3="1.650475" z3="9.580036"/>
<atom elementType="H" id="a80" x3="4.067126" y3="3.557201" z3="7.262319"/>
<atom elementType="H" id="a81" x3="0.972004" y3="1.220173" z3="9.166123"/>
<atom elementType="H" id="a82" x3="2.550279" y3="0.462481" z3="8.923869"/>
<atom elementType="H" id="a83" x3="2.344285" y3="1.685219" z3="10.172628"/>
<atom elementType="H" id="a84" x3="0.41253" y3="2.760579" z3="7.649119"/>
<atom elementType="H" id="a85" x3="1.039228" y3="3.893497" z3="5.522949"/>
<atom elementType="H" id="a86" x3="2.588068" y3="4.418149" z3="6.186378"/>
<atom elementType="H" id="a87" x3="1.075673" y3="5.081178" z3="6.811805"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a25" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a26" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a4 a30" order="S"/>
<bond atomRefs2="a4 a31" order="S"/>
<bond atomRefs2="a4 a32" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a27" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a10" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a9 a36" order="S"/>
<bond atomRefs2="a9 a37" order="S"/>
<bond atomRefs2="a9 a38" order="S"/>
<bond atomRefs2="a10 a35" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a13 a56" order="S"/>
<bond atomRefs2="a13 a57" order="S"/>
<bond atomRefs2="a13 a58" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a52" order="S"/>
<bond atomRefs2="a14 a51" order="S"/>
<bond atomRefs2="a15 a50" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a17 a61" order="S"/>
<bond atomRefs2="a17 a60" order="S"/>
<bond atomRefs2="a17 a59" order="S"/>
<bond atomRefs2="a18 a48" order="S"/>
<bond atomRefs2="a18 a47" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a19 a46" order="S"/>
<bond atomRefs2="a19 a20" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a42" order="S"/>
<bond atomRefs2="a21 a44" order="S"/>
<bond atomRefs2="a21 a43" order="S"/>
<bond atomRefs2="a22 a41" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a55" order="S"/>
<bond atomRefs2="a23 a54" order="S"/>
<bond atomRefs2="a23 a53" order="S"/>
<bond atomRefs2="a62 a75" order="S"/>
<bond atomRefs2="a62 a63" order="S"/>
<bond atomRefs2="a62 a77" order="S"/>
<bond atomRefs2="a62 a76" order="S"/>
<bond atomRefs2="a63 a65" order="S"/>
<bond atomRefs2="a63 a64" order="S"/>
<bond atomRefs2="a64 a72" order="S"/>
<bond atomRefs2="a64 a74" order="S"/>
<bond atomRefs2="a64 a73" order="S"/>
<bond atomRefs2="a65 a78" order="S"/>
<bond atomRefs2="a65 a66" order="S"/>
<bond atomRefs2="a66 a79" order="S"/>
<bond atomRefs2="a66 a67" order="S"/>
<bond atomRefs2="a67 a80" order="S"/>
<bond atomRefs2="a67 a68" order="S"/>
<bond atomRefs2="a68 a71" order="S"/>
<bond atomRefs2="a68 a69" order="S"/>
<bond atomRefs2="a69 a70" order="S"/>
<bond atomRefs2="a69 a84" order="S"/>
<bond atomRefs2="a70 a86" order="S"/>
<bond atomRefs2="a70 a85" order="S"/>
<bond atomRefs2="a70 a87" order="S"/>
<bond atomRefs2="a71 a81" order="S"/>
<bond atomRefs2="a71 a82" order="S"/>
<bond atomRefs2="a71 a83" order="S"/>
</bondArray>
<formula concise="C29H54LiN3">
<atomArray count="29 54 1 3" elementType="C H Li N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">397.2713999999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C10H15.C10H16.C9H23N3.Li/c1-9-5-4-7-10(2,3)8-6-9;1-5-10(4)8-6-7-9(2)3;1-10(2)6-8-12(5)9-7-11(3)4;/h4-7H,8H2,1-3H3;5-8H,1-4H3;6-9H2,1-5H3;/rC10H15.C10H16.C9H23LiN3/c1-9-5-4-7-10(2,3)8-6-9;1-5-10(4)8-6-7-9(2)3;1-11(2)6-8-13(5)9-7-12(3,4)10(11)13/h4-7H,8H2,1-3H3;5-8H,1-4H3;6-9H2,1-5H3">
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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">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">2211</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</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">7bLi_SMD_2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</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">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">252</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1330</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3771.5773595146 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">SOSCF                 CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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="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">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
</list>
<scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">2211</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</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">7bLi_SMD_2</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">RHF</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">1</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">252</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1330</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3770.9341644697 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">1</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">SOSCF                 CNVSOSCF</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">off</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">
<scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
<array dataType="xsd:string" dictRef="cc:keywords" size="6">Opt wB97X-D3 def2-TZVP FREQ SMD(benzene) defgrid3</array>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters">2000</scalar>
<scalar dataType="xsd:string" dictRef="o:parameter"/>
</module>
<module cmlx:templateRef="block">
<scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
<scalar dataType="xsd:string" dictRef="o:parameters"/>
<scalar dataType="xsd:string" dictRef="o:parameter">nprocs 8</scalar>
</module>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefined" id="otherComponents">
<module cmlx:templateRef="geometry">
<molecule id="molecule">
<atomArray>
<atom elementType="C" id="a1" x3="-1.093749" y3="5.538544" z3="10.999474"/>
<atom elementType="C" id="a2" x3="-0.942116" y3="5.9609" z3="9.572271"/>
<atom elementType="C" id="a3" x3="-0.50672" y3="7.183844" z3="9.192691"/>
<atom elementType="C" id="a4" x3="-0.596271" y3="7.593859" z3="7.742224"/>
<atom elementType="C" id="a5" x3="0.066984" y3="8.147469" z3="10.091826"/>
<atom elementType="C" id="a6" x3="0.644911" y3="7.886562" z3="11.332713"/>
<atom elementType="C" id="a7" x3="0.876643" y3="6.721616" z3="12.062047"/>
<atom elementType="C" id="a8" x3="0.205479" y3="5.376083" z3="11.83863"/>
<atom elementType="C" id="a9" x3="-0.192747" y3="4.796152" z3="13.202284"/>
<atom elementType="C" id="a10" x3="1.111623" y3="4.361457" z3="11.132653"/>
<atom elementType="Li" id="a11" x3="3.122404" y3="6.613414" z3="11.606106"/>
<atom elementType="N" id="a12" x3="4.442108" y3="5.417682" z3="12.900929"/>
<atom elementType="C" id="a13" x3="3.700122" y3="5.165158" z3="14.131402"/>
<atom elementType="C" id="a14" x3="5.55927" y3="6.334478" z3="13.133766"/>
<atom elementType="C" id="a15" x3="5.121027" y3="7.766055" z3="13.398357"/>
<atom elementType="N" id="a16" x3="4.305219" y3="8.318646" z3="12.318277"/>
<atom elementType="C" id="a17" x3="3.547065" y3="9.472221" z3="12.786577"/>
<atom elementType="C" id="a18" x3="5.090371" y3="8.665334" z3="11.126707"/>
<atom elementType="C" id="a19" x3="4.32153" y3="8.383403" z3="9.845474"/>
<atom elementType="N" id="a20" x3="4.032703" y3="6.957677" z3="9.679851"/>
<atom elementType="C" id="a21" x3="5.222683" y3="6.204625" z3="9.309761"/>
<atom elementType="C" id="a22" x3="3.007087" y3="6.754271" z3="8.660511"/>
<atom elementType="C" id="a23" x3="4.938175" y3="4.15551" z3="12.363176"/>
<atom elementType="H" id="a24" x3="-1.633616" y3="4.585904" z3="11.030665"/>
<atom elementType="H" id="a25" x3="-1.71743" y3="6.268684" z3="11.53115"/>
<atom elementType="H" id="a26" x3="-1.282092" y3="5.268217" z3="8.806391"/>
<atom elementType="H" id="a27" x3="0.136703" y3="9.170809" z3="9.730603"/>
<atom elementType="H" id="a28" x3="1.02932" y3="8.782757" z3="11.820287"/>
<atom elementType="H" id="a29" x3="1.190986" y3="6.900692" z3="13.093434"/>
<atom elementType="H" id="a30" x3="-1.153849" y3="8.530494" z3="7.642763"/>
<atom elementType="H" id="a31" x3="-1.104443" y3="6.839461" z3="7.138396"/>
<atom elementType="H" id="a32" x3="0.393281" y3="7.772646" z3="7.30853"/>
<atom elementType="H" id="a33" x3="1.425911" y3="4.731782" z3="10.155751"/>
<atom elementType="H" id="a34" x3="0.593817" y3="3.408397" z3="10.975418"/>
<atom elementType="H" id="a35" x3="2.010675" y3="4.154071" z3="11.723367"/>
<atom elementType="H" id="a36" x3="0.673424" y3="4.707278" z3="13.864073"/>
<atom elementType="H" id="a37" x3="-0.636075" y3="3.800538" z3="13.101472"/>
<atom elementType="H" id="a38" x3="-0.922835" y3="5.440669" z3="13.699514"/>
<atom elementType="H" id="a39" x3="2.793637" y3="5.688661" z3="8.569882"/>
<atom elementType="H" id="a40" x3="3.332918" y3="7.123591" z3="7.675621"/>
<atom elementType="H" id="a41" x3="2.089755" y3="7.26868" z3="8.949676"/>
<atom elementType="H" id="a42" x3="5.620189" y3="6.530356" z3="8.335558"/>
<atom elementType="H" id="a43" x3="4.971851" y3="5.147244" z3="9.239481"/>
<atom elementType="H" id="a44" x3="6.014978" y3="6.314953" z3="10.049328"/>
<atom elementType="H" id="a45" x3="3.365016" y3="8.912642" z3="9.871646"/>
<atom elementType="H" id="a46" x3="4.884294" y3="8.775011" z3="8.983328"/>
<atom elementType="H" id="a47" x3="6.019491" y3="8.094818" z3="11.130758"/>
<atom elementType="H" id="a48" x3="5.38277" y3="9.723456" z3="11.150208"/>
<atom elementType="H" id="a49" x3="4.527224" y3="7.80588" z3="14.313582"/>
<atom elementType="H" id="a50" x3="6.016182" y3="8.379024" z3="13.584325"/>
<atom elementType="H" id="a51" x3="6.201946" y3="6.301185" z3="12.251616"/>
<atom elementType="H" id="a52" x3="6.175062" y3="5.994521" z3="13.981737"/>
<atom elementType="H" id="a53" x3="4.103511" y3="3.486413" z3="12.150732"/>
<atom elementType="H" id="a54" x3="5.612599" y3="3.646726" z3="13.068818"/>
<atom elementType="H" id="a55" x3="5.480227" y3="4.328415" z3="11.433206"/>
<atom elementType="H" id="a56" x3="3.232541" y3="6.077606" z3="14.501575"/>
<atom elementType="H" id="a57" x3="4.351019" y3="4.761464" z3="14.922349"/>
<atom elementType="H" id="a58" x3="2.908781" y3="4.441889" z3="13.93707"/>
<atom elementType="H" id="a59" x3="2.976746" y3="9.903511" z3="11.96426"/>
<atom elementType="H" id="a60" x3="2.841877" y3="9.170601" z3="13.562478"/>
<atom elementType="H" id="a61" x3="4.203707" y3="10.255612" z3="13.194227"/>
<atom elementType="C" id="a62" x3="8.601589" y3="3.009718" z3="9.123344"/>
<atom elementType="C" id="a63" x3="7.231113" y3="2.475908" z3="9.419539"/>
<atom elementType="C" id="a64" x3="7.151358" y3="1.590268" z3="10.627684"/>
<atom elementType="C" id="a65" x3="6.189795" y3="2.792831" z3="8.639033"/>
<atom elementType="C" id="a66" x3="4.807713" y3="2.367945" z3="8.797852"/>
<atom elementType="C" id="a67" x3="3.811714" y3="2.836886" z3="8.032818"/>
<atom elementType="C" id="a68" x3="2.400032" y3="2.475978" z3="8.163717"/>
<atom elementType="C" id="a69" x3="1.434615" y3="3.080367" z3="7.456819"/>
<atom elementType="C" id="a70" x3="1.559146" y3="4.171342" z3="6.443903"/>
<atom elementType="C" id="a71" x3="2.04691" y3="1.404396" z3="9.158525"/>
<atom elementType="H" id="a72" x3="6.134362" y3="1.308877" z3="10.894926"/>
<atom elementType="H" id="a73" x3="7.722642" y3="0.671093" z3="10.463775"/>
<atom elementType="H" id="a74" x3="7.604367" y3="2.085235" z3="11.491841"/>
<atom elementType="H" id="a75" x3="8.612217" y3="3.627665" z3="8.224783"/>
<atom elementType="H" id="a76" x3="8.972798" y3="3.611833" z3="9.959056"/>
<atom elementType="H" id="a77" x3="9.31765" y3="2.1933" z3="8.985838"/>
<atom elementType="H" id="a78" x3="6.379116" y3="3.451261" z3="7.793364"/>
<atom elementType="H" id="a79" x3="4.58383" y3="1.650729" z3="9.579797"/>
<atom elementType="H" id="a80" x3="4.067615" y3="3.557422" z3="7.261649"/>
<atom elementType="H" id="a81" x3="0.972827" y3="1.220017" z3="9.166171"/>
<atom elementType="H" id="a82" x3="2.551184" y3="0.462717" z3="8.923535"/>
<atom elementType="H" id="a83" x3="2.345282" y3="1.685613" z3="10.172435"/>
<atom elementType="H" id="a84" x3="0.412986" y3="2.760549" z3="7.648791"/>
<atom elementType="H" id="a85" x3="1.039036" y3="3.894179" z3="5.522917"/>
<atom elementType="H" id="a86" x3="2.587663" y3="4.419414" z3="6.185879"/>
<atom elementType="H" id="a87" x3="1.075309" y3="5.081809" z3="6.811912"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a8" order="S"/>
<bond atomRefs2="a1 a25" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a2 a3" order="S"/>
<bond atomRefs2="a2 a26" order="S"/>
<bond atomRefs2="a3 a5" order="S"/>
<bond atomRefs2="a3 a4" order="S"/>
<bond atomRefs2="a4 a30" order="S"/>
<bond atomRefs2="a4 a31" order="S"/>
<bond atomRefs2="a4 a32" order="S"/>
<bond atomRefs2="a5 a6" order="S"/>
<bond atomRefs2="a5 a27" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a6 a7" order="S"/>
<bond atomRefs2="a7 a8" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a10" order="S"/>
<bond atomRefs2="a8 a9" order="S"/>
<bond atomRefs2="a9 a36" order="S"/>
<bond atomRefs2="a9 a37" order="S"/>
<bond atomRefs2="a9 a38" order="S"/>
<bond atomRefs2="a10 a35" order="S"/>
<bond atomRefs2="a10 a33" order="S"/>
<bond atomRefs2="a10 a34" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a23" order="S"/>
<bond atomRefs2="a13 a56" order="S"/>
<bond atomRefs2="a13 a57" order="S"/>
<bond atomRefs2="a13 a58" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a14 a52" order="S"/>
<bond atomRefs2="a14 a51" order="S"/>
<bond atomRefs2="a15 a50" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a15 a49" order="S"/>
<bond atomRefs2="a16 a17" order="S"/>
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<formula concise="C29H54LiN3">
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</formula>
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<formula concise="C29H54LiN3">
<atomArray count="29 54 1 3" elementType="C H Li N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">397.2713999999998</scalar>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="geometry">
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</formula>
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</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,12,20,16;11/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(10,11);/CRV:4.3,5.3,6.3,7.3,9.3;5.3,6.3,7.3,8.3,9.3,10.3;;/rA:87nCC3C3CC3C3C3CCCLi3N4CCCN4CCCN4CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s1s7;s8;s8;;s11;s12;s12;s14;s11s15;s16;s16;s18;s11s19;s20;s20;s12;s1;s1;s2;s5;s6;s7;s4;s4;s4;s10;s10;s10;s9;s9;s9;s22;s22;s22;s21;s21;s21;s19;s19;s18;s18;s15;s15;s14;s14;s23;s23;s23;s13;s13;s13;s17;s17;s17;;s62;s63;s63;s65;s66;s67;s68;s69;s68;s64;s64;s64;s62;s62;s62;s65;s66;s67;s71;s71;s71;s69;s70;s70;s70;/rC:-1.094,5.5356,11.0004;-.9421,5.9604,9.5739;-.5086,7.1847,9.1965;-.6001,7.5964,7.7465;.0643,8.1475,10.0971;.6415,7.8843,11.3381;.8755,6.7179,12.0645;.2052,5.3721,11.8392;-.1931,4.7893,13.2016;1.1125,4.3593,11.132;3.1254,6.6152,11.6045;4.4423,5.4208,12.9004;3.6962,5.1714,14.1289;5.5606,6.3362,13.1351;5.1225,7.7682,13.3977;4.3076,8.3194,12.3158;3.5491,9.4736,12.7814;5.0939,8.6644,11.1248;4.3253,8.3843,9.843;4.034,6.9589,9.678;5.2232,6.2045,9.308;3.0074,6.7561,8.6597;4.9371,4.1575,12.3644;-1.6344,4.5832,11.0302;-1.7178,6.2654,11.5324;-1.2819,5.2691,8.8067;.1315,9.172,9.7389;1.0253,8.7796,11.8279;1.1906,6.8946,13.096;-1.1605,8.5315,7.6479;-1.1065,6.8415,7.1416;.3885,7.7788,7.3123;1.4256,4.7305,10.1551;.5957,3.4058,10.9743;2.0122,4.1534,11.7222;.6722,4.7001,13.8645;-.6346,3.7931,13.0979;-.9249,5.4315,13.6995;2.7943,5.6903,8.5692;3.3315,7.1262,7.6746;2.0901,7.27,8.9502;5.6218,6.5285,8.3337;4.9721,5.1471,9.238;6.0156,6.3136,10.0477;3.3703,8.9162,9.8689;4.8899,8.7744,8.9814;6.0219,8.0923,11.1296;5.388,9.7222,11.1491;4.5274,7.8094,14.3119;6.0175,8.3815,13.5832;6.2054,6.3016,12.2546;6.1731,5.9947,13.9847;4.1017,3.4888,12.1533;5.6118,3.6492,13.0702;5.4787,4.3292,11.4339;3.2264,6.0846,14.4945;4.3436,4.7697,14.9237;2.9053,4.4481,13.933;2.9731,9.899,11.9598;2.8485,9.1741,13.5622;4.2051,10.261,13.1824;8.6033,3.0046,9.1256;7.2312,2.4745,9.4212;7.1481,1.5897,10.6297;6.1914,2.7923,8.6389;4.8088,2.3688,8.7967;3.8133,2.8381,8.0311;2.4016,2.477,8.1621;1.4359,3.0819,7.456;1.5591,4.1739,6.444;2.0491,1.405,9.1568;6.1307,1.3091,10.8961;7.7191,.67,10.4673;7.6,2.0849,11.4943;8.6166,3.6223,8.2269;8.9762,3.606,9.9611;9.3166,2.1855,8.9894;6.3817,3.4498,7.7927;4.5836,1.6516,9.5782;4.0693,3.5582,7.2595;.9751,1.2198,9.1649;2.5536,.4635,8.9213;2.348,1.6863,10.1706;.4146,2.7607,7.6475;1.0391,3.8966,5.5229;2.587,4.4236,6.1849;1.0744,5.0838,6.8123;/R:/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,11,12,20,16/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3;5.3,6.3,7.3,8.3,9.3,10.3;10.3,11.4,12.4,13.4</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1309.505355513100</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1309.505363547382</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1309.505368917642</scalar>
</module>
<module cmlx:templateRef="finalspenergy">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1309.505369790174</scalar>
</module>
<module cmlx:templateRef="loewdin">
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="87">-0.215922 -0.226784 -0.246935 -0.277040 -0.299441 -0.229081 -0.294871 -0.329908 -0.273019 -0.263753 0.361428 0.042170 -0.311871 -0.281803 -0.280910 0.067062 -0.315271 -0.268690 -0.277306 0.043880 -0.316517 -0.311895 -0.314146 0.137710 0.146693 0.128734 0.129145 0.148867 0.139868 0.125688 0.120205 0.116109 0.126153 0.122787 0.120022 0.114128 0.118453 0.123005 0.123387 0.111871 0.135784 0.113980 0.125910 0.113678 0.149463 0.133465 0.139659 0.138598 0.144303 0.136351 0.138195 0.135579 0.121329 0.112773 0.121811 0.124522 0.113199 0.122904 0.124477 0.124130 0.112104 -0.264474 -0.223746 -0.262725 -0.172619 -0.166157 -0.136897 -0.216841 -0.162775 -0.295726 -0.263569 0.125388 0.134618 0.130152 0.127859 0.128357 0.130891 0.154065 0.149893 0.151889 0.130031 0.128543 0.124860 0.148869 0.130666 0.121657 0.133377</array>
</module>
<module cmlx:templateRef="mayer">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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<array dataType="xsd:double" dictRef="o:qa" size="87">-0.1577 -0.3628 0.0817 -0.4121 -0.3965 -0.1511 -0.6867 0.4667 -0.4217 -0.5009 0.5791 -0.2673 -0.3372 -0.1482 -0.1949 -0.2347 -0.3670 -0.1833 -0.1425 -0.2543 -0.3199 -0.3014 -0.3006 0.0960 0.1027 0.1089 0.1000 0.1181 0.1481 0.1364 0.1219 0.1189 0.1293 0.1293 0.0640 0.1072 0.1184 0.1314 0.1247 0.1314 0.1374 0.1347 0.1361 0.1298 0.1613 0.1229 0.1532 0.1357 0.1650 0.1351 0.1393 0.1317 0.1592 0.1325 0.1279 0.1585 0.1360 0.1557 0.1626 0.1646 0.1381 -0.3637 0.0624 -0.3738 -0.3047 -0.1226 -0.2103 0.0420 -0.1558 -0.3613 -0.4241 0.1280 0.1502 0.1322 0.1301 0.1281 0.1344 0.1432 0.1498 0.1465 0.1417 0.1498 0.1378 0.1373 0.1439 0.1236 0.1445</array>
<array dataType="xsd:double" dictRef="o:va" size="87">3.8700 3.8376 3.6277 3.8791 3.6787 4.0154 3.4627 3.5165 3.8796 3.9667 0.7850 2.7640 3.8724 3.8202 3.8589 2.7022 3.9122 3.8806 3.8219 2.7785 3.8809 3.8819 3.8617 0.9696 0.9752 0.9674 0.9754 0.9568 0.9469 0.9628 0.9746 0.9545 0.9460 0.9768 0.9903 0.9676 0.9746 0.9731 0.9549 0.9697 0.9809 0.9772 0.9590 0.9691 0.9719 0.9829 0.9560 0.9737 0.9505 0.9709 0.9717 0.9817 0.9637 0.9692 0.9721 0.9571 0.9738 0.9603 0.9542 0.9541 0.9639 3.8960 3.7183 3.8993 3.8931 3.9331 3.8733 3.6248 3.7861 3.9036 3.8943 0.9760 0.9612 0.9639 0.9775 0.9641 0.9639 0.9741 0.9581 0.9704 0.9762 0.9577 0.9553 0.9692 0.9653 0.9814 0.9620</array>
<array dataType="xsd:double" dictRef="o:bva" size="87">3.8700 3.8376 3.6277 3.8791 3.6787 4.0154 3.4627 3.5165 3.8796 3.9667 0.7850 2.7640 3.8724 3.8202 3.8589 2.7022 3.9122 3.8806 3.8219 2.7785 3.8809 3.8819 3.8617 0.9696 0.9752 0.9674 0.9754 0.9568 0.9469 0.9628 0.9746 0.9545 0.9460 0.9768 0.9903 0.9676 0.9746 0.9731 0.9549 0.9697 0.9809 0.9772 0.9590 0.9691 0.9719 0.9829 0.9560 0.9737 0.9505 0.9709 0.9717 0.9817 0.9637 0.9692 0.9721 0.9571 0.9738 0.9603 0.9542 0.9541 0.9639 3.8960 3.7183 3.8993 3.8931 3.9331 3.8733 3.6248 3.7861 3.9036 3.8943 0.9760 0.9612 0.9639 0.9775 0.9641 0.9639 0.9741 0.9581 0.9704 0.9762 0.9577 0.9553 0.9692 0.9653 0.9814 0.9620</array>
<array dataType="xsd:double" dictRef="o:fa" size="87">0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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="87">1.0016 0.9050 0.9775 0.9618 1.7009 0.9904 0.9246 1.0835 0.9712 0.9989 0.9710 1.4814 1.0170 1.4352 0.9738 0.8407 0.9658 0.9155 0.9305 0.9825 0.9779 0.9853 0.9738 0.9706 0.9633 0.1295 0.1541 0.1414 0.9126 0.8883 0.9347 0.9687 0.9642 0.9748 0.9619 0.9844 0.9679 0.8990 0.9792 0.9692 0.9144 0.8515 0.9679 0.9717 0.9672 0.9846 0.9888 0.9646 0.9134 0.9599 0.9707 0.8899 0.9474 0.9636 0.9696 0.9868 0.9693 0.9723 0.9683 0.9700 0.9682 0.9737 0.9539 0.9894 0.9662 0.9633 0.9545 1.8189 0.9881 0.9594 0.9717 1.0058 0.9617 1.8332 0.9390 0.9634 0.9589 1.7985 0.9227 0.9543 0.9606 0.9669 0.9928 0.9647 0.9836 0.9730 0.9775</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="87">0 1 0 7 0 23 0 24 1 2 1 25 2 3 2 4 3 29 3 30 3 31 4 5 4 26 5 6 5 27 6 7 6 28 7 8 7 9 8 35 8 36 8 37 9 32 9 33 9 34 10 11 10 15 10 19 11 12 11 13 11 22 12 55 12 56 12 57 13 14 13 50 13 51 14 15 14 48 14 49 15 16 15 17 16 58 16 59 16 60 17 18 17 46 17 47 18 19 18 44 18 45 19 20 19 21 20 41 20 42 20 43 21 38 21 39 21 40 22 52 22 53 22 54 61 62 61 74 61 75 61 76 62 63 62 64 63 71 63 72 63 73 64 65 64 77 65 66 65 78 66 67 66 79 67 68 67 70 68 69 68 83 69 84 69 85 69 86 70 80 70 81 70 82</matrix>
</module>
</module>
<module cmlx:templateRef="mullikenpopulation">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="87">-0.157655 -0.362753 0.081727 -0.412149 -0.396509 -0.151080 -0.686716 0.466702 -0.421659 -0.500881 0.579078 -0.267332 -0.337215 -0.148213 -0.194910 -0.234679 -0.367023 -0.183304 -0.142490 -0.254317 -0.319926 -0.301371 -0.300603 0.096029 0.102747 0.108854 0.100049 0.118150 0.148082 0.136405 0.121933 0.118933 0.129265 0.129288 0.064004 0.107150 0.118449 0.131386 0.124679 0.131434 0.137392 0.134724 0.136137 0.129783 0.161266 0.122925 0.153161 0.135724 0.165026 0.135116 0.139315 0.131740 0.159191 0.132503 0.127855 0.158488 0.135978 0.155740 0.162614 0.164578 0.138086 -0.363730 0.062382 -0.373787 -0.304739 -0.122632 -0.210299 0.042009 -0.155806 -0.361292 -0.424147 0.127998 0.150224 0.132241 0.130134 0.128127 0.134382 0.143205 0.149783 0.146474 0.141678 0.149839 0.137788 0.137294 0.143911 0.123581 0.144477</array>
</module>
</module>
<module cmlx:templateRef="orbitalenergies">
<list cmlx:templateRef="orbital">
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<bond atomRefs2="a20 a22" order="S"/>
<bond atomRefs2="a21 a42" order="S"/>
<bond atomRefs2="a21 a44" order="S"/>
<bond atomRefs2="a21 a43" order="S"/>
<bond atomRefs2="a22 a41" order="S"/>
<bond atomRefs2="a22 a39" order="S"/>
<bond atomRefs2="a22 a40" order="S"/>
<bond atomRefs2="a23 a55" order="S"/>
<bond atomRefs2="a23 a54" order="S"/>
<bond atomRefs2="a23 a53" order="S"/>
<bond atomRefs2="a62 a75" order="S"/>
<bond atomRefs2="a62 a63" order="S"/>
<bond atomRefs2="a62 a77" order="S"/>
<bond atomRefs2="a62 a76" order="S"/>
<bond atomRefs2="a63 a65" order="S"/>
<bond atomRefs2="a63 a64" order="S"/>
<bond atomRefs2="a64 a72" order="S"/>
<bond atomRefs2="a64 a74" order="S"/>
<bond atomRefs2="a64 a73" order="S"/>
<bond atomRefs2="a65 a78" order="S"/>
<bond atomRefs2="a65 a66" order="S"/>
<bond atomRefs2="a66 a79" order="S"/>
<bond atomRefs2="a66 a67" order="S"/>
<bond atomRefs2="a67 a80" order="S"/>
<bond atomRefs2="a67 a68" order="S"/>
<bond atomRefs2="a68 a71" order="S"/>
<bond atomRefs2="a68 a69" order="S"/>
<bond atomRefs2="a69 a70" order="S"/>
<bond atomRefs2="a69 a84" order="S"/>
<bond atomRefs2="a70 a86" order="S"/>
<bond atomRefs2="a70 a85" order="S"/>
<bond atomRefs2="a70 a87" order="S"/>
<bond atomRefs2="a71 a81" order="S"/>
<bond atomRefs2="a71 a82" order="S"/>
<bond atomRefs2="a71 a83" order="S"/>
</bondArray>
<formula concise="C29H54LiN3">
<atomArray count="29 54 1 3" elementType="C H Li N"/>
</formula>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">397.2713999999998</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/C10H15.C10H16.C9H23N3.Li/c1-9-5-4-7-10(2,3)8-6-9;1-5-10(4)8-6-7-9(2)3;1-10(2)6-8-12(5)9-7-11(3)4;/h4-7H,8H2,1-3H3;5-8H,1-4H3;6-9H2,1-5H3;/rC10H15.C10H16.C9H23LiN3/c1-9-5-4-7-10(2,3)8-6-9;1-5-10(4)8-6-7-9(2)3;1-11(2)6-8-13(5)9-7-12(3,4)10(11)13/h4-7H,8H2,1-3H3;5-8H,1-4H3;6-9H2,1-5H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,12,20,16;11/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(10,11);/CRV:4.3,5.3,6.3,7.3,9.3;5.3,6.3,7.3,8.3,9.3,10.3;;/rA:87nCC3C3CC3C3C3CCCLi3N4CCCN4CCCN4CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s1s7;s8;s8;;s11;s12;s12;s14;s11s15;s16;s16;s18;s11s19;s20;s20;s12;s1;s1;s2;s5;s6;s7;s4;s4;s4;s10;s10;s10;s9;s9;s9;s22;s22;s22;s21;s21;s21;s19;s19;s18;s18;s15;s15;s14;s14;s23;s23;s23;s13;s13;s13;s17;s17;s17;;s62;s63;s63;s65;s66;s67;s68;s69;s68;s64;s64;s64;s62;s62;s62;s65;s66;s67;s71;s71;s71;s69;s70;s70;s70;/rC:-1.094,5.5333,11.0002;-.9422,5.9601,9.5743;-.5094,7.1851,9.1983;-.6018,7.5984,7.749;.0634,8.1469,10.0999;.6407,7.8822,11.3404;.8747,6.7152,12.0657;.2049,5.3694,11.839;-.1935,4.7857,13.2011;1.1126,4.3575,11.1312;3.127,6.6162,11.6041;4.4426,5.423,12.9007;3.6956,5.1758,14.1291;5.5615,6.3375,13.1351;5.1243,7.77,13.3968;4.3087,8.3201,12.3149;3.5497,9.4743,12.7794;5.0948,8.665,11.1235;4.3263,8.3844,9.8417;4.0344,6.9591,9.6775;5.2229,6.2039,9.3078;3.0074,6.7565,8.6596;4.9366,4.1589,12.366;-1.6339,4.5806,11.0285;-1.7184,6.2621,11.533;-1.2818,5.2698,8.8061;.1312,9.1716,9.7425;1.0239,8.777,11.8316;1.1894,6.891,13.0975;-1.1639,8.5326,7.6513;-1.1067,6.8434,7.1433;.3865,7.7834,7.3148;1.4253,4.7294,10.1543;.5963,3.4037,10.9728;2.0124,4.1519,11.7212;.6719,4.6943,13.8634;-.6369,3.7904,13.0964;-.9238,5.4285,13.7001;2.7944,5.6908,8.569;3.331,7.1269,7.6745;2.0902,7.2703,8.9507;5.6221,6.5273,8.3335;4.9716,5.1465,9.2378;6.0153,6.3126,10.0475;3.3714,8.9164,9.8673;4.8909,8.7738,8.9799;6.0229,8.093,11.1283;5.3888,9.7228,11.1474;4.53,7.8122,14.3114;6.0196,8.3832,13.5809;6.2062,6.3019,12.2545;6.1738,5.9961,13.9848;4.1006,3.4906,12.1563;5.6116,3.651,13.0718;5.4775,4.3295,11.4349;3.2259,6.0896,14.4931;4.3423,4.7749,14.9249;2.9044,4.4526,13.9337;2.9743,9.8995,11.9575;2.8484,9.1746,13.5595;4.2052,10.2616,13.1814;8.6038,3.0017,9.1271;7.231,2.4734,9.4219;7.1462,1.5894,10.631;6.1921,2.7916,8.6387;4.8091,2.369,8.7957;3.8139,2.8386,8.03;2.4022,2.4775,8.1608;1.4365,3.0829,7.4552;1.5595,4.1754,6.4439;2.0495,1.4052,9.155;6.1285,1.3093,10.8968;7.717,.6694,10.4698;7.5974,2.0849,11.4958;8.6183,3.6193,8.2284;8.9772,3.6026,9.9627;9.3159,2.1816,8.9911;6.3832,3.4487,7.7924;4.5833,1.6514,9.5765;4.07,3.5586,7.2583;.9756,1.22,9.1631;2.554,.4638,8.9191;2.3486,1.6862,10.1687;.4153,2.7612,7.6462;1.0399,3.8982,5.5225;2.5873,4.4258,6.1849;1.0743,5.085,6.8124;/R:/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,11,12,20,16/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3;5.3,6.3,7.3,8.3,9.3,10.3;10.3,11.4,12.4,13.4</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1309.44536401445544</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3771.57735951461927</scalar>
<scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5080.98277244116071</scalar>
<scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-9276.32224604598014</scalar>
<scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4195.33947360481943</scalar>
<scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02200650150627</scalar>
<scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-2612.24943006191779</scalar>
<scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1302.80406604746236</scalar>
<scalar dataType="xsd:double" dictRef="o:vircoeff">2.00509769514854</scalar>
<list id="dftcomponents">
<scalar dataType="xsd:double" dictRef="cc:alphae">125.999915949358</scalar>
<scalar dataType="xsd:double" dictRef="cc:betae">125.999915949358</scalar>
</list>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.059991499</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.059985593</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.059975502</scalar>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.059968050</scalar>
</module>
<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">2.2706</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.5011</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="4">C Li N H</array>
<array dataType="xsd:double" dictRef="o:radius" size="4" units="nonsi:angstrom">1.8500 1.8200 1.8900 1.2000</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">BENZENE</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.5011</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.4972</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.1400</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">40.6200</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">6240</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">3739.3473</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2136.8269</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">done! (  2.2s)</scalar>
</list>
<list>
<scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
<scalar dataType="xsd:string" dictRef="cc:value">2.4s</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="orbital">
<array dataType="xsd:integer" dictRef="cc:serial" size="137">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136</array>
<array dataType="xsd:double" dictRef="cc:occup" size="137">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="cc:energy" size="137" units="nonsi:electronvolt">-392.9323 -392.8076 -392.7146 -280.5632 -280.5535 -280.4741 -280.3483 -280.2181 -280.2046 -280.1663 -280.0823 -280.0291 -279.7397 -279.6707 -279.6205 -279.5814 -279.4855 -279.4849 -279.4548 -279.4541 -279.1995 -279.1826 -279.0914 -278.6586 -278.6086 -278.5902 -278.5656 -278.5509 -278.4446 -277.8758 -277.6455 -277.5243 -54.8234 -29.1917 -28.7590 -28.3905 -25.8897 -25.3635 -25.1137 -24.1938 -23.9997 -23.9440 -23.5886 -22.8456 -22.7353 -22.6188 -22.3491 -22.0785 -21.7629 -21.6753 -21.6108 -21.1054 -21.0869 -20.5177 -20.2821 -19.9935 -19.2476 -19.0699 -18.8896 -18.4510 -18.1718 -17.3932 -16.7751 -16.6664 -16.4837 -16.4078 -16.0614 -15.9688 -15.7227 -15.6396 -15.5465 -15.3239 -15.2831 -15.1600 -14.9932 -14.9052 -14.6893 -14.5897 -14.5225 -14.2977 -14.2636 -14.1402 -13.9809 -13.9322 -13.8073 -13.6507 -13.5243 -13.3433 -13.3102 -13.2864 -13.1869 -13.1560 -13.0765 -13.0164 -12.9419 -12.7927 -12.7754 -12.7068 -12.6527 -12.6018 -12.5752 -12.5285 -12.4296 -12.4058 -12.2050 -12.1400 -12.1155 -11.9212 -11.8601 -11.8492 -11.6101 -11.3580 -11.1655 -11.1136 -10.8468 -10.7719 -10.1248 -9.9820 -9.8203 -9.6637 -9.5848 -9.1609 -9.1021 -7.7938 -7.6279 -5.3661 0.8085 2.1971 2.7646 2.8499 2.9735 3.1435 3.3143 3.3931 3.5259 3.6338 3.7381</array>
</list>
</module>
<module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="atomiccharges">
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="87">-0.157248 -0.363478 0.082181 -0.412170 -0.397001 -0.151649 -0.685512 0.466562 -0.421297 -0.498935 0.580001 -0.267999 -0.336977 -0.148363 -0.194866 -0.236088 -0.366351 -0.182220 -0.143312 -0.255040 -0.319523 -0.301038 -0.300543 0.096026 0.102689 0.108768 0.100100 0.118817 0.146946 0.136316 0.121879 0.118740 0.128851 0.129140 0.063066 0.107085 0.118406 0.131274 0.124646 0.131441 0.137680 0.134855 0.136011 0.129805 0.161585 0.123062 0.153201 0.135225 0.165237 0.134990 0.139778 0.131898 0.159375 0.132478 0.127840 0.158759 0.136013 0.155080 0.162489 0.164289 0.137960 -0.363607 0.062390 -0.373862 -0.304896 -0.122451 -0.210856 0.042498 -0.155929 -0.362024 -0.424321 0.128186 0.150175 0.132246 0.130220 0.128131 0.134342 0.143134 0.149566 0.146858 0.141787 0.149899 0.137842 0.137228 0.143922 0.123718 0.144873</array>
</module>
</module>
<module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="87">-0.216040 -0.226918 -0.246888 -0.277137 -0.299672 -0.229067 -0.294438 -0.329942 -0.273080 -0.263840 0.361708 0.042093 -0.311906 -0.281551 -0.280528 0.067083 -0.315333 -0.268842 -0.277106 0.043870 -0.316664 -0.311819 -0.314178 0.137707 0.146753 0.128713 0.129101 0.148809 0.139621 0.125625 0.120215 0.116046 0.126034 0.122745 0.119888 0.113971 0.118505 0.122986 0.123502 0.111920 0.135764 0.114004 0.125951 0.113784 0.149430 0.133531 0.139679 0.138519 0.144258 0.136358 0.138195 0.135548 0.121352 0.112760 0.121842 0.124631 0.113201 0.122929 0.124482 0.124222 0.112055 -0.264449 -0.223629 -0.262751 -0.172538 -0.166248 -0.136928 -0.216819 -0.162890 -0.295857 -0.263617 0.125380 0.134632 0.130197 0.127861 0.128334 0.130997 0.154033 0.149945 0.151877 0.129989 0.128528 0.124922 0.148912 0.130709 0.121615 0.133356</array>
</module>
<module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="mayercharges">
<array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="87">C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="o:na" size="87">6.1572 6.3635 5.9178 6.4122 6.3970 6.1516 6.6855 5.5334 6.4213 6.4989 2.4200 7.2680 6.3370 6.1484 6.1949 7.2361 6.3664 6.1822 6.1433 7.2550 6.3195 6.3010 6.3005 0.9040 0.8973 0.8912 0.8999 0.8812 0.8531 0.8637 0.8781 0.8813 0.8711 0.8709 0.9369 0.8929 0.8816 0.8687 0.8754 0.8686 0.8623 0.8651 0.8640 0.8702 0.8384 0.8769 0.8468 0.8648 0.8348 0.8650 0.8602 0.8681 0.8406 0.8675 0.8722 0.8412 0.8640 0.8449 0.8375 0.8357 0.8620 6.3636 5.9376 6.3739 6.3049 6.1225 6.2109 5.9575 6.1559 6.3620 6.4243 0.8718 0.8498 0.8678 0.8698 0.8719 0.8657 0.8569 0.8504 0.8531 0.8582 0.8501 0.8622 0.8628 0.8561 0.8763 0.8551</array>
<array dataType="xsd:double" dictRef="o:za" size="87">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 3.0000 7.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
<array dataType="xsd:double" dictRef="o:qa" size="87">-0.1572 -0.3635 0.0822 -0.4122 -0.3970 -0.1516 -0.6855 0.4666 -0.4213 -0.4989 0.5800 -0.2680 -0.3370 -0.1484 -0.1949 -0.2361 -0.3664 -0.1822 -0.1433 -0.2550 -0.3195 -0.3010 -0.3005 0.0960 0.1027 0.1088 0.1001 0.1188 0.1469 0.1363 0.1219 0.1187 0.1289 0.1291 0.0631 0.1071 0.1184 0.1313 0.1246 0.1314 0.1377 0.1349 0.1360 0.1298 0.1616 0.1231 0.1532 0.1352 0.1652 0.1350 0.1398 0.1319 0.1594 0.1325 0.1278 0.1588 0.1360 0.1551 0.1625 0.1643 0.1380 -0.3636 0.0624 -0.3739 -0.3049 -0.1225 -0.2109 0.0425 -0.1559 -0.3620 -0.4243 0.1282 0.1502 0.1322 0.1302 0.1281 0.1343 0.1431 0.1496 0.1469 0.1418 0.1499 0.1378 0.1372 0.1439 0.1237 0.1449</array>
<array dataType="xsd:double" dictRef="o:va" size="87">3.8700 3.8373 3.6278 3.8793 3.6775 4.0157 3.4644 3.5161 3.8796 3.9669 0.7837 2.7633 3.8730 3.8196 3.8591 2.7029 3.9120 3.8800 3.8239 2.7796 3.8807 3.8823 3.8620 0.9696 0.9753 0.9674 0.9754 0.9565 0.9471 0.9627 0.9746 0.9546 0.9465 0.9768 0.9903 0.9676 0.9746 0.9732 0.9549 0.9696 0.9810 0.9771 0.9593 0.9690 0.9715 0.9829 0.9559 0.9740 0.9504 0.9710 0.9716 0.9817 0.9636 0.9691 0.9721 0.9569 0.9738 0.9606 0.9544 0.9543 0.9641 3.8961 3.7185 3.8996 3.8925 3.9327 3.8735 3.6250 3.7859 3.9034 3.8941 0.9759 0.9613 0.9639 0.9774 0.9641 0.9639 0.9742 0.9582 0.9702 0.9762 0.9577 0.9552 0.9692 0.9652 0.9813 0.9619</array>
<array dataType="xsd:double" dictRef="o:bva" size="87">3.8700 3.8373 3.6278 3.8793 3.6775 4.0157 3.4644 3.5161 3.8796 3.9669 0.7837 2.7633 3.8730 3.8196 3.8591 2.7029 3.9120 3.8800 3.8239 2.7796 3.8807 3.8823 3.8620 0.9696 0.9753 0.9674 0.9754 0.9565 0.9471 0.9627 0.9746 0.9546 0.9465 0.9768 0.9903 0.9676 0.9746 0.9732 0.9549 0.9696 0.9810 0.9771 0.9593 0.9690 0.9715 0.9829 0.9559 0.9740 0.9504 0.9710 0.9716 0.9817 0.9636 0.9691 0.9721 0.9569 0.9738 0.9606 0.9544 0.9543 0.9641 3.8961 3.7185 3.8996 3.8925 3.9327 3.8735 3.6250 3.7859 3.9034 3.8941 0.9759 0.9613 0.9639 0.9774 0.9641 0.9639 0.9742 0.9582 0.9702 0.9762 0.9577 0.9552 0.9692 0.9652 0.9813 0.9619</array>
<array dataType="xsd:double" dictRef="o:fa" size="87">0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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="87">1.0012 0.9057 0.9774 0.9618 1.7001 0.9905 0.9250 1.0841 0.9712 0.9989 0.9710 1.4797 1.0170 1.4371 0.9739 0.8390 0.9656 0.9162 0.9310 0.9824 0.9779 0.9852 0.9740 0.9707 0.9632 0.1285 0.1530 0.1414 0.9132 0.8882 0.9348 0.9685 0.9641 0.9748 0.9619 0.9843 0.9681 0.8993 0.9793 0.9691 0.9149 0.8519 0.9679 0.9718 0.9673 0.9849 0.9887 0.9645 0.9143 0.9599 0.9706 0.8898 0.9475 0.9634 0.9698 0.9868 0.9694 0.9721 0.9682 0.9700 0.9682 0.9736 0.9542 0.9893 0.9663 0.9632 0.9549 1.8185 0.9880 0.9594 0.9717 1.0059 0.9617 1.8330 0.9392 0.9642 0.9586 1.7984 0.9224 0.9541 0.9607 0.9668 0.9928 0.9647 0.9836 0.9731 0.9775</array>
<matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="87">0 1 0 7 0 23 0 24 1 2 1 25 2 3 2 4 3 29 3 30 3 31 4 5 4 26 5 6 5 27 6 7 6 28 7 8 7 9 8 35 8 36 8 37 9 32 9 33 9 34 10 11 10 15 10 19 11 12 11 13 11 22 12 55 12 56 12 57 13 14 13 50 13 51 14 15 14 48 14 49 15 16 15 17 16 58 16 59 16 60 17 18 17 46 17 47 18 19 18 44 18 45 19 20 19 21 20 41 20 42 20 43 21 38 21 39 21 40 22 52 22 53 22 54 61 62 61 74 61 75 61 76 62 63 62 64 63 71 63 72 63 73 64 65 64 77 65 66 65 78 66 67 66 79 67 68 67 70 68 69 68 83 69 84 69 85 69 86 70 80 70 81 70 82</matrix>
</module>
</module>
<module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.059956205</scalar>
</module>
<module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1309.505371250037</scalar>
</module>
<module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="cc:dipole" size="9">8.165082045 -2.924157863 5.240924182 -4.900698680 4.713223909 -0.187474770 2.269511861 -0.952826823 1.316685038</array>
<scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.407041017</scalar>
<scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">13.743606043</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">451.71</scalar>
</module>
<module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="contributions">
<scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1309.50537125</scalar>
<scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.78791805</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.03945548</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">-1308.67516517</scalar>
</module>
<module cmlx:templateRef="corrections">
<scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04228803</scalar>
<scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.78791805</scalar>
<scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.83020608</scalar>
</module>
</module>
<module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1308.67516517</scalar>
<scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1308.67422096</scalar>
</module>
<module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
<scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.07126999</scalar>
<scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01749730</scalar>
<scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02100680</scalar>
<scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.10977410</scalar>
</module>
<module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1308.67422096</scalar>
<scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.10977410</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1308.78399506</scalar>
<scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.72137619</scalar>
</module>
</module>
</module>
</module>
</module>
</module>
