<?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:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.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">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">4-Mar-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">UM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">GenECP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">SP</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#pnosymm</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gfprint</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">gfinput</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf(maxcyc=200,xqc)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x/genecp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf(CPCM,solvent=benzene)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">sp</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">temperature=403.15</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">empiricaldispersion=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">guess=readgeom=checkpoint</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="" id="mol.l202.orient" spinMultiplicity="">
<atomArray>
<atom elementType="C" id="a1" x3="-2.131907" y3="0.693532" z3="3.596623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.205323" y3="0.025555" z3="4.406081">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.095211" y3="-0.182221" z3="3.942655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="0.479558" y3="0.286304" z3="2.697364">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-0.427782" y3="1.017783" z3="1.891248">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-1.765993" y3="1.153122" z3="2.344621">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-3.150306" y3="0.82855" z3="3.94254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-1.503267" y3="-0.347084" z3="5.378642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.804789" y3="-0.727074" z3="4.555149">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-2.495952" y3="1.639946" z3="1.70742">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a11" x3="1.48228" y3="0.100148" z3="2.330115">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="0.218368" y3="3.105796" z3="1.812517">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="0.182092" y3="3.680829" z3="0.548482">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="0.64329" y3="4.999317" z3="0.442559">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.104658" y3="5.685531" z3="1.5601">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="1.100136" y3="5.071677" z3="2.806655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.644751" y3="3.755111" z3="2.961217">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="0.630652" y3="5.487088" z3="-0.527143">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.455957" y3="6.70591" z3="1.460537">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="1.442726" y3="5.616008" z3="3.681306">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-0.22455" y3="1.072037" z3="0.830686">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-0.327227" y3="2.965962" z3="-0.681623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-1.311942" y3="2.525374" z3="-0.510845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-0.41079" y3="3.663799" z3="-1.515003">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="0.350065" y3="2.163953" z3="-0.987642">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="0.625761" y3="3.116977" z3="4.325846">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-0.316005" y3="2.595992" z3="4.501582">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="1.427304" y3="2.381717" z3="4.426832">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="0.758147" y3="3.875308" z3="5.098659">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C14H15"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">168.14979999999997</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.15H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;17;22;26;7;8;9;10;11;18;19;20;21;23;24;25;27;28;29/rA:29nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1319,.6935,3.5966;-1.2053,.0256,4.4061;.0952,-.1822,3.9427;.4796,.2863,2.6974;-.4278,1.0178,1.8912;-1.766,1.1531,2.3446;-3.1503,.8286,3.9425;-1.5033,-.3471,5.3786;.8048,-.7271,4.5551;-2.496,1.6399,1.7074;1.4823,.1001,2.3301;.2184,3.1058,1.8125;.1821,3.6808,.5485;.6433,4.9993,.4426;1.1047,5.6855,1.5601;1.1001,5.0717,2.8067;.6448,3.7551,2.9612;.6307,5.4871,-.5271;1.456,6.7059,1.4605;1.4427,5.616,3.6813;-.2245,1.072,.8307;-.3272,2.966,-.6816;-1.3119,2.5254,-.5108;-.4108,3.6638,-1.515;.3501,2.164,-.9876;.6258,3.117,4.3258;-.316,2.596,4.5016;1.4273,2.3817,4.4268;.7581,3.8753,5.0987;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=mXy_rad_PhHatt_d_maqzvp.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=mXy_rad_PhHatt_d</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=mXy_rad_PhHatt_d_maqzvp</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,112=403150,172=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,15=1,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2101,72=12,74=-55,116=-2,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,7=200,8=3,13=1,38=6,53=12/2,8</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">sp ma-qzvp</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="29">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="29">12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 12 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="29">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="29">0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="29">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/software/gaussian/g16_avx/g16/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis2">
<scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="15">7 8 9 10 11 18 19 20 21 23 24 25 27 28 29</array>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">4</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="4">1.9069169000e+02 2.8605532000e+01 6.5095943000e+00 1.8412455000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="4">7.0815167000e-04 5.4678827000e-03 2.7966605000e-02 1.0764538000e-01</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">5.9853725000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.1397624000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">8.0316286000e-02</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.2920000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">8.3800000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.9200000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.0620000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">6.6200000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.3970000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
</module>
<module cmlx:templateRef="centers">
<array dataType="xsd:integer" dictRef="cc:atomcount" size="14">1 2 3 4 5 6 12 13 14 15 16 17 22 26</array>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">8</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="8">6.7025071029e+04 1.0039986538e+04 2.2849316911e+03 6.4714122130e+02 2.1109472335e+02 7.6177643862e+01 2.9633839163e+01 1.2187785081e+01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="8">3.8736308501e-05 3.0107917575e-04 1.5787918095e-03 6.6087087195e-03 2.3367123250e-02 7.0420716898e-02 1.7360344953e-01 3.2292305648e-01</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">2</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="2">5.3026006299e+01 1.5258502776e+01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="2">7.4897404492e-02 7.6136220983e-01</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">5.2403957464e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.2905022379e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">6.9673283006e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.7599337363e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.0739884389e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">5</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="5">1.0512555082e+02 2.4884461066e+01 7.8637230826e+00 2.8407001835e+00 1.1227137335e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="5">8.4647553844e-04 6.6274038534e-03 3.0120390419e-02 9.9951435476e-02 2.3826299282e-01</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">4.6050725555e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.8937530913e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">7.5983791611e-02</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.8480000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">6.4900000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.2800000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.4190000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">4.8500000000e-01</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">G</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">1.0110000000e+00</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">S</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">3.5799614630e-02</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
<list cmlx:templateRef="shell">
<scalar dataType="xsd:string" dictRef="x:itype">P</scalar>
<scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
<scalar dataType="xsd:double" dictRef="x:scale">1.00</scalar>
<array dataType="xsd:double" dictRef="x:exponent" size="1">2.5327930537e-02</array>
<array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
</list>
</module>
<module cmlx:templateRef="pseudopot">
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
<module cmlx:templateRef="atom">
<scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
</module>
</module>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
<module cmlx:templateRef="natoms">
<list cmlx:templateRef="natoms">
<list>
<scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0014831197</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">C-PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">UFF</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">Benzene</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">2.270600</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">2.253301</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.399991 0.000000 2.418003 1.396182 0.000000 2.791818 2.413821 1.384915 0.000000 2.432588 2.813090 2.433476 1.417092 0.000000 1.382976 2.415652 2.793015 2.432755 1.419391 0.000000 1.083985 2.154676 3.399270 3.875616 3.414051 2.138928 0.000000 2.157235 1.083284 2.155079 3.394411 3.896338 3.394838 2.481379 0.000000 3.400159 2.151563 1.084211 2.141045 3.414692 3.876917 4.293953 2.479850 0.000000 2.144134 3.399228 3.876944 3.415552 2.167535 1.084372 2.466232 4.290871 4.960568 0.000000 3.875371 3.396824 2.145689 1.083964 2.164023 3.414710 4.958965 4.290341 2.468616 4.311039 0.000000 3.811278 4.270990 3.919657 2.966599 2.187123 2.834388 4.590294 5.253917 4.749401 3.086632 3.301409 0.000000 4.854863 5.492451 5.143065 4.028521 3.044139 3.662029 5.546170 6.511141 5.989218 3.560936 4.205471 1.389160 0.000000 6.015781 6.623080 6.276894 5.227183 4.370184 4.920945 6.636002 7.586608 7.052023 4.768657 5.316825 2.375451 1.400833 0.000000 6.288309 6.743215 6.412961 5.552997 4.924013 5.422070 6.882659 7.600985 7.083907 5.417828 5.650843 2.739390 2.427619 1.390198 0.000000 5.498936 5.773790 5.468438 4.826682 4.427930 4.876807 6.112333 6.538791 6.063825 5.090869 5.008915 2.372870 2.806530 2.408920 1.389509 0.000000 4.181726 4.406812 4.094850 3.482747 3.128598 3.600309 4.891851 5.223593 4.759854 3.988728 3.802434 1.386695 2.457817 2.809215 2.429231 1.401646 0.000000 6.900387 7.585239 7.239258 6.121146 5.190721 5.724875 7.481689 8.571433 8.029684 5.437778 6.156973 3.363709 2.149592 1.085542 2.149569 3.392225 3.894689 0.000000 7.320131 7.770830 7.447073 6.610177 6.007394 6.480434 7.869012 8.593793 8.077741 6.429816 6.662804 3.823133 3.406713 2.146897 1.083742 2.146942 3.408418 2.473364 0.000000 6.084073 6.228212 5.958487 5.504687 5.277005 5.656851 6.639573 6.864276 6.434691 5.934516 5.679084 3.360445 3.892133 3.392475 2.149101 1.085669 2.149007 4.288021 2.473839 0.000000 3.381077 3.852336 3.370425 2.144209 1.081221 2.162087 4.278197 4.932841 4.262390 2.500090 2.471058 2.301378 2.655332 4.040707 4.856250 4.653640 3.534647 4.697631 5.912812 5.617251 0.000000 5.169545 5.941530 5.610121 4.387371 3.228805 3.809802 5.824190 7.006151 6.507208 3.488441 4.534069 2.556944 1.511158 2.517979 3.804165 4.317347 3.851984 2.701383 4.664312 5.402835 2.425814 0.000000 4.571573 5.516940 5.398594 4.302965 2.970626 3.200457 5.107977 6.555431 6.381478 2.665814 4.664810 2.841962 2.165499 3.294283 4.485015 4.827793 4.170865 3.541989 5.387438 5.891888 2.257058 1.092221 0.000000 6.157389 6.994808 6.695815 5.472132 4.313263 4.799664 6.732633 8.050033 7.589739 4.339112 5.573891 3.432142 2.147037 2.593597 3.979981 4.789755 4.599897 2.320528 4.646830 5.852202 3.500596 1.090175 1.765338 0.000000 5.416439 6.007015 5.466015 4.137826 3.194802 4.074734 6.192139 7.090114 6.267961 3.954461 4.068011 2.957247 2.165365 3.189161 4.411567 4.838818 4.267565 3.366603 5.276927 5.908441 2.197448 1.093432 1.766417 1.762541 0.000000 3.742938 3.593911 3.363484 3.268951 3.382874 3.674570 4.431986 4.200102 3.855043 4.333921 3.717234 2.546157 3.844900 4.315488 3.804756 2.520680 1.506582 5.400829 4.666869 2.707032 4.137747 5.099582 5.243879 5.957263 5.405315 0.000000 2.781331 2.721608 2.863558 3.036904 3.052390 2.972679 3.386685 3.292494 3.507394 3.670631 3.765414 2.788642 4.129404 4.813719 4.496205 3.317718 2.153912 5.877302 5.411030 3.589776 3.975712 5.196405 5.110901 6.111342 5.546341 1.090519 0.000000 4.025816 3.533080 2.929620 2.877505 3.425032 4.005270 4.858124 4.115888 3.173101 4.830875 3.099161 2.969925 4.275493 4.831246 4.386051 3.157198 2.155603 5.900835 5.243890 3.319140 4.168470 5.432866 5.648429 6.350411 5.524888 1.092372 1.758018 0.000000 4.553265 4.376697 4.270757 4.327214 4.456385 4.622370 5.088747 4.798018 4.634597 5.204470 4.737197 3.417929 4.590618 4.791227 3.989784 2.607976 2.143820 5.853524 4.662101 2.346823 5.199963 5.951185 6.129774 6.719500 6.335482 1.090794 1.773965 1.769163 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">1.2516239 0.4958754 0.4065923</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1572  1572  1572  1572  1572 MxSgAt=    29 MxSgA2=    29.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.360433925291</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.393975846259</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033541920968</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428653563014</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034677716755</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428728264191</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074701177</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428757910854</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029646662</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759221723</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001310869</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759448307</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000226584</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759468617</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020310</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759473564</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004947</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759475866</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002302</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759476850</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000984</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759477207</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759477247</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-542.428759477257</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-542.428759477</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
</list>
</list>
<module cmlx:templateRef="ssquared">
<list cmlx:templateRef="ssquared">
<scalar dataType="xsd:double" dictRef="g:ssquared">0.7838</scalar>
</list>
</module>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">5.398740407029e+02</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-2.905400004896e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">9.990780890207e+02</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4289895065 LenY=  4287368555</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l502.footer2">
<scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7838</scalar>
</module>
<module cmlx:templateRef="l601.fermi">
<list cmlx:templateRef="fermi.atom">
<array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
<array dataType="xsd:string" dictRef="x:elementType" size="29">C C C C C C H H H H H C C C C C C H H H H C H H H C H H H</array>
<array dataType="xsd:integer" dictRef="x:isotopeNumber" size="29">13 13 13 13 13 13 1 1 1 1 1 13 13 13 13 13 13 1 1 1 1 13 1 1 1 13 1 1 1</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="29">-0.02307 0.03496 -0.02390 0.03751 -0.01405 0.04026 0.00100 -0.00338 0.00104 -0.00311 -0.00341 0.41294 0.00046 0.03315 -0.00633 0.03134 -0.00237 0.00261 0.00080 0.00267 0.01869 0.01096 -0.00074 -0.00045 -0.00083 0.01370 -0.00092 -0.00112 -0.00042</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="29">-25.93639 39.30270 -26.87260 42.16568 -15.79406 45.25645 4.49129 -15.09844 4.66173 -13.89673 -15.22312 464.21944 0.52265 37.26717 -7.11200 35.22721 -2.66765 11.65878 3.55568 11.92660 83.54432 12.32141 -3.30643 -2.01777 -3.72112 15.39653 -4.09907 -4.98555 -1.87883</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="29">-9.25475 14.02418 -9.58881 15.04576 -5.63571 16.14863 1.60260 -5.38750 1.66342 -4.95870 -5.43199 165.64504 0.18650 13.29785 -2.53774 12.56995 -0.95188 4.16014 1.26876 4.25571 29.81069 4.39659 -1.17982 -0.71999 -1.32779 5.49386 -1.46265 -1.77897 -0.67041</array>
<array dataType="xsd:double" dictRef="cc:coupling" size="29">-8.65145 13.10997 -8.96374 14.06496 -5.26833 15.09593 1.49813 -5.03630 1.55499 -4.63545 -5.07789 154.84694 0.17434 12.43099 -2.37231 11.75053 -0.88983 3.88895 1.18605 3.97828 27.86738 4.10998 -1.10291 -0.67305 -1.24123 5.13573 -1.36730 -1.66300 -0.62671</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xx" size="29">0.028032 -0.092566 0.029701 -0.082801 0.040905 -0.076098 -0.001343 -0.012730 0.000566 0.005330 0.011705 -0.184995 -0.069630 -0.005010 -0.032659 -0.000436 -0.059583 -0.003914 -0.001740 -0.002610 -0.003484 -0.012772 -0.000725 -0.003132 -0.003661 -0.011710 -0.005229 -0.001213 -0.003150</array>
<array dataType="xsd:double" dictRef="g:spindipole.yy" size="29">-0.049056 0.143764 -0.048555 0.148033 -0.095560 0.149795 -0.001441 -0.000429 -0.001905 -0.000851 -0.000125 0.613240 0.014015 0.031564 0.018622 0.027980 0.018546 0.000428 0.000773 0.001071 0.007645 -0.005848 -0.004529 -0.001623 -0.002908 -0.007788 -0.002156 -0.002895 -0.000856</array>
<array dataType="xsd:double" dictRef="g:spindipole.zz" size="29">0.021024 -0.051198 0.018854 -0.065231 0.054656 -0.073698 0.002784 0.013159 0.001339 -0.004479 -0.011580 -0.428245 0.055615 -0.026554 0.014037 -0.027544 0.041036 0.003486 0.000967 0.001539 -0.004161 0.018620 0.005254 0.004755 0.006570 0.019498 0.007386 0.004108 0.004006</array>
</list>
<list cmlx:templateRef="fermi.spindipole">
<array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
<array dataType="xsd:double" dictRef="g:spindipole.xy" size="29">-0.023978 0.084880 -0.028191 0.087440 -0.055503 0.090655 0.000148 0.007308 0.000140 -0.001262 -0.004447 0.341265 0.021924 0.009646 0.021273 0.014562 0.039794 0.000593 0.000957 0.002621 0.000981 0.003822 0.001302 -0.000013 -0.000899 -0.000927 0.002308 -0.000387 0.001014</array>
<array dataType="xsd:double" dictRef="g:spindipole.xz" size="29">-0.013037 0.036678 -0.019578 0.039910 -0.014975 0.035109 -0.000030 -0.006815 -0.003463 0.013946 -0.007812 -0.061836 0.010777 -0.006585 0.008665 -0.003809 0.031348 -0.000495 0.000489 0.002462 0.002099 0.008174 0.005103 0.001327 -0.001161 0.008124 -0.002362 0.004440 0.001504</array>
<array dataType="xsd:double" dictRef="g:spindipole.yz" size="29">-0.047782 0.120771 -0.047789 0.117791 -0.044249 0.098254 -0.003668 -0.005007 -0.001858 -0.003667 0.005222 -0.102850 -0.049701 -0.008084 -0.004284 0.000157 0.038142 -0.005049 -0.000227 0.004432 0.007618 0.009766 0.000347 -0.002162 0.002016 -0.006371 -0.001246 -0.000155 0.002615</array>
</list>
</module>
<module cmlx:templateRef="l601.anisospin">
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2445 0.8642 0.4397 0.967 -0.2509 -0.0446 -0.0718 -0.4361 0.8971</matrix>
<vector3 dictRef="g:coupling.au">-0.0801 0.0349 0.0453</vector3>
<vector3 dictRef="g:coupling.mhz">-10.755 4.677 6.078</vector3>
<vector3 dictRef="g:coupling.g">-3.838 1.669 2.169</vector3>
<vector3 dictRef="g:coupling.ten">-3.588 1.56 2.027</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9208 -0.3622 0.1446 -0.2747 -0.3391 0.8998 0.2769 0.8682 0.4118</matrix>
<vector3 dictRef="g:coupling.au">-0.1202 -0.1079 0.2281</vector3>
<vector3 dictRef="g:coupling.mhz">-16.13 -14.481 30.611</vector3>
<vector3 dictRef="g:coupling.g">-5.755 -5.167 10.923</vector3>
<vector3 dictRef="g:coupling.ten">-5.38 -4.83 10.211</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">2</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2881 0.8455 0.4496 0.8003 -0.4704 0.3718 -0.5258 -0.2527 0.8122</matrix>
<vector3 dictRef="g:coupling.au">-0.0836 0.0372 0.0464</vector3>
<vector3 dictRef="g:coupling.mhz">-11.215 4.989 6.226</vector3>
<vector3 dictRef="g:coupling.g">-4.002 1.78 2.222</vector3>
<vector3 dictRef="g:coupling.ten">-3.741 1.664 2.077</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">3</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.1731 -0.351 0.9202 0.94 -0.3376 0.048 0.2939 0.8734 0.3884</matrix>
<vector3 dictRef="g:coupling.au">-0.1177 -0.1122 0.2298</vector3>
<vector3 dictRef="g:coupling.mhz">-15.79 -15.052 30.842</vector3>
<vector3 dictRef="g:coupling.g">-5.634 -5.371 11.005</vector3>
<vector3 dictRef="g:coupling.ten">-5.267 -5.021 10.288</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">4</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.3234 0.913 0.2487 0.946 -0.3058 -0.1077 0.0223 -0.2701 0.9626</matrix>
<vector3 dictRef="g:coupling.au">-0.1273 0.0606 0.0667</vector3>
<vector3 dictRef="g:coupling.mhz">-17.079 8.125 8.954</vector3>
<vector3 dictRef="g:coupling.g">-6.094 2.899 3.195</vector3>
<vector3 dictRef="g:coupling.ten">-5.697 2.71 2.987</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2625 -0.259 0.9295 0.9128 -0.3791 0.1522 0.313 0.8884 0.3359</matrix>
<vector3 dictRef="g:coupling.au">-0.111 -0.1079 0.2189</vector3>
<vector3 dictRef="g:coupling.mhz">-14.893 -14.479 29.372</vector3>
<vector3 dictRef="g:coupling.g">-5.314 -5.166 10.481</vector3>
<vector3 dictRef="g:coupling.ten">-4.968 -4.83 9.798</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">6</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.0509 0.865 0.4993 0.9986 0.036 0.0393 -0.016 -0.5006 0.8656</matrix>
<vector3 dictRef="g:coupling.au">-0.0036 -0.0013 0.0049</vector3>
<vector3 dictRef="g:coupling.mhz">-1.903 -0.714 2.618</vector3>
<vector3 dictRef="g:coupling.g">-0.679 -0.255 0.934</vector3>
<vector3 dictRef="g:coupling.ten">-0.635 -0.238 0.873</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9187 -0.3662 0.1481 0.2699 0.8557 0.4416 -0.2884 -0.3657 0.8849</matrix>
<vector3 dictRef="g:coupling.au">-0.0167 -7.0E-4 0.0174</vector3>
<vector3 dictRef="g:coupling.mhz">-8.932 -0.378 9.31</vector3>
<vector3 dictRef="g:coupling.g">-3.187 -0.135 3.322</vector3>
<vector3 dictRef="g:coupling.ten">-2.98 -0.126 3.106</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.4816 0.646 0.5922 -0.6152 0.7305 -0.2965 -0.6241 -0.2215 0.7493</matrix>
<vector3 dictRef="g:coupling.au">-0.0035 -0.0013 0.0048</vector3>
<vector3 dictRef="g:coupling.mhz">-1.87 -0.677 2.547</vector3>
<vector3 dictRef="g:coupling.g">-0.667 -0.242 0.909</vector3>
<vector3 dictRef="g:coupling.ten">-0.624 -0.226 0.85</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.5559 0.1647 0.8148 0.2482 0.9684 -0.0264 0.7933 -0.1875 0.5792</matrix>
<vector3 dictRef="g:coupling.au">-0.0147 -0.0011 0.0158</vector3>
<vector3 dictRef="g:coupling.mhz">-7.862 -0.573 8.435</vector3>
<vector3 dictRef="g:coupling.g">-2.805 -0.205 3.01</vector3>
<vector3 dictRef="g:coupling.ten">-2.622 -0.191 2.814</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2311 -0.2607 0.9373 0.4022 0.9028 0.1519 0.8859 -0.3419 -0.3135</matrix>
<vector3 dictRef="g:coupling.au">-0.015 -0.0012 0.0162</vector3>
<vector3 dictRef="g:coupling.mhz">-7.981 -0.655 8.637</vector3>
<vector3 dictRef="g:coupling.g">-2.848 -0.234 3.082</vector3>
<vector3 dictRef="g:coupling.ten">-2.662 -0.219 2.881</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1891 0.0344 0.9814 0.9187 -0.359 -0.1644 0.3466 0.9327 -0.0995</matrix>
<vector3 dictRef="g:coupling.au">-0.4438 -0.3073 0.751</vector3>
<vector3 dictRef="g:coupling.mhz">-59.55 -41.233 100.782</vector3>
<vector3 dictRef="g:coupling.g">-21.249 -14.713 35.962</vector3>
<vector3 dictRef="g:coupling.ten">-19.864 -13.754 33.617</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9279 -0.3198 -0.1918 0.3723 0.7659 0.5242 -0.0208 -0.5578 0.8297</matrix>
<vector3 dictRef="g:coupling.au">-0.0794 -0.0093 0.0888</vector3>
<vector3 dictRef="g:coupling.mhz">-10.656 -1.254 11.911</vector3>
<vector3 dictRef="g:coupling.g">-3.802 -0.448 4.25</vector3>
<vector3 dictRef="g:coupling.ten">-3.555 -0.418 3.973</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.2296 0.0929 0.9688 0.9399 -0.2797 -0.1959 0.2528 0.9556 -0.1516</matrix>
<vector3 dictRef="g:coupling.au">-0.0289 -0.0065 0.0354</vector3>
<vector3 dictRef="g:coupling.mhz">-3.877 -0.873 4.75</vector3>
<vector3 dictRef="g:coupling.g">-1.383 -0.312 1.695</vector3>
<vector3 dictRef="g:coupling.ten">-1.293 -0.291 1.584</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9262 -0.3371 -0.169 0.1922 0.0364 0.9807 0.3244 0.9408 -0.0986</matrix>
<vector3 dictRef="g:coupling.au">-0.042 0.0156 0.0264</vector3>
<vector3 dictRef="g:coupling.mhz">-5.634 2.09 3.543</vector3>
<vector3 dictRef="g:coupling.g">-2.01 0.746 1.264</vector3>
<vector3 dictRef="g:coupling.ten">-1.879 0.697 1.182</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.1586 -0.0439 0.9864 0.9071 -0.3881 -0.1631 0.39 0.9206 -0.0217</matrix>
<vector3 dictRef="g:coupling.au">-0.0282 -0.006 0.0341</vector3>
<vector3 dictRef="g:coupling.mhz">-3.779 -0.803 4.582</vector3>
<vector3 dictRef="g:coupling.g">-1.349 -0.286 1.635</vector3>
<vector3 dictRef="g:coupling.ten">-1.261 -0.268 1.528</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.934 -0.3285 -0.1403 0.1558 0.7282 -0.6674 0.3215 0.6015 0.7313</matrix>
<vector3 dictRef="g:coupling.au">-0.0783 -0.0079 0.0862</vector3>
<vector3 dictRef="g:coupling.mhz">-10.506 -1.06 11.566</vector3>
<vector3 dictRef="g:coupling.g">-3.749 -0.378 4.127</vector3>
<vector3 dictRef="g:coupling.ten">-3.504 -0.353 3.858</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9655 -0.2409 -0.0985 0.2515 0.7664 0.5911 -0.0669 -0.5955 0.8006</matrix>
<vector3 dictRef="g:coupling.au">-0.004 -0.0033 0.0073</vector3>
<vector3 dictRef="g:coupling.mhz">-2.141 -1.745 3.886</vector3>
<vector3 dictRef="g:coupling.g">-0.764 -0.623 1.387</vector3>
<vector3 dictRef="g:coupling.ten">-0.714 -0.582 1.296</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9329 -0.318 -0.1692 0.3198 0.5149 0.7954 0.1658 0.7961 -0.582</matrix>
<vector3 dictRef="g:coupling.au">-0.0022 0.001 0.0011</vector3>
<vector3 dictRef="g:coupling.mhz">-1.15 0.543 0.607</vector3>
<vector3 dictRef="g:coupling.g">-0.41 0.194 0.217</vector3>
<vector3 dictRef="g:coupling.ten">-0.384 0.181 0.203</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9147 -0.3937 -0.0918 -0.2062 -0.6497 0.7317 0.3477 0.6504 0.6754</matrix>
<vector3 dictRef="g:coupling.au">-0.004 -0.0031 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-2.127 -1.648 3.775</vector3>
<vector3 dictRef="g:coupling.g">-0.759 -0.588 1.347</vector3>
<vector3 dictRef="g:coupling.ten">-0.709 -0.55 1.259</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.2955 -0.396 0.8694 0.9478 -0.2356 0.2149 0.1197 0.8875 0.445</matrix>
<vector3 dictRef="g:coupling.au">-0.0083 -0.0033 0.0116</vector3>
<vector3 dictRef="g:coupling.mhz">-4.452 -1.735 6.187</vector3>
<vector3 dictRef="g:coupling.g">-1.589 -0.619 2.208</vector3>
<vector3 dictRef="g:coupling.ten">-1.485 -0.579 2.064</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.961 -0.218 -0.1699 0.1438 0.9195 -0.3659 0.236 0.3272 0.915</matrix>
<vector3 dictRef="g:coupling.au">-0.0151 -0.0091 0.0242</vector3>
<vector3 dictRef="g:coupling.mhz">-2.024 -1.226 3.25</vector3>
<vector3 dictRef="g:coupling.g">-0.722 -0.437 1.16</vector3>
<vector3 dictRef="g:coupling.ten">-0.675 -0.409 1.084</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">-0.4867 0.8481 0.2096 0.7156 0.5246 -0.4612 0.501 0.0745 0.8622</matrix>
<vector3 dictRef="g:coupling.au">-0.0052 -0.0031 0.0082</vector3>
<vector3 dictRef="g:coupling.mhz">-2.769 -1.632 4.402</vector3>
<vector3 dictRef="g:coupling.g">-0.988 -0.582 1.571</vector3>
<vector3 dictRef="g:coupling.ten">-0.924 -0.544 1.468</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9417 -0.2548 -0.2197 0.3039 0.9244 0.2305 0.1444 -0.2838 0.9479</matrix>
<vector3 dictRef="g:coupling.au">-0.0034 -0.0022 0.0056</vector3>
<vector3 dictRef="g:coupling.mhz">-1.835 -1.156 2.99</vector3>
<vector3 dictRef="g:coupling.g">-0.655 -0.412 1.067</vector3>
<vector3 dictRef="g:coupling.ten">-0.612 -0.385 0.997</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.82 0.5721 -0.0186 -0.5594 0.794 -0.2381 -0.1214 0.2056 0.9711</matrix>
<vector3 dictRef="g:coupling.au">-0.0043 -0.0029 0.0071</vector3>
<vector3 dictRef="g:coupling.mhz">-2.274 -1.536 3.81</vector3>
<vector3 dictRef="g:coupling.g">-0.811 -0.548 1.36</vector3>
<vector3 dictRef="g:coupling.ten">-0.759 -0.512 1.271</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.9579 -0.1262 -0.258 0.1729 0.9706 0.1674 0.2293 -0.2049 0.9515</matrix>
<vector3 dictRef="g:coupling.au">-0.0138 -0.0091 0.0228</vector3>
<vector3 dictRef="g:coupling.mhz">-1.849 -1.215 3.063</vector3>
<vector3 dictRef="g:coupling.g">-0.66 -0.433 1.093</vector3>
<vector3 dictRef="g:coupling.ten">-0.617 -0.405 1.022</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8957 -0.4302 0.1126 0.3974 0.888 0.2315 -0.1996 -0.1626 0.9663</matrix>
<vector3 dictRef="g:coupling.au">-0.0066 -0.0014 0.0081</vector3>
<vector3 dictRef="g:coupling.mhz">-3.54 -0.773 4.313</vector3>
<vector3 dictRef="g:coupling.g">-1.263 -0.276 1.539</vector3>
<vector3 dictRef="g:coupling.ten">-1.181 -0.258 1.439</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
<module cmlx:templateRef="atom">
<matrix cmlx:templateRef="baa" cols="3" dataType="xsd:double" dictRef="g:axis" rows="3">0.8399 0.2784 -0.4659 -0.2261 0.9598 0.1661 0.4934 -0.0342 0.8691</matrix>
<vector3 dictRef="g:coupling.au">-0.0038 -0.0028 0.0066</vector3>
<vector3 dictRef="g:coupling.mhz">-2.03 -1.51 3.54</vector3>
<vector3 dictRef="g:coupling.g">-0.724 -0.539 1.263</vector3>
<vector3 dictRef="g:coupling.ten">-0.677 -0.504 1.181</vector3>
<scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
<scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
<scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
</module>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT93538.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Mar  4 17:23:49 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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