<?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 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000213009</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">17-Nov-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 10F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RPBEPBE</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">PBEPBE/SDD</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=(full,</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Hirshfeld,</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">NPA)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GFInput</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-2.97429" y3="2.79081" z3="0.71235"/>
<atom elementType="O" id="a2" x3="-3.91804" y3="0.86174" z3="-0.24262"/>
<atom elementType="O" id="a3" x3="-0.79148" y3="-1.86793" z3="0.21208"/>
<atom elementType="O" id="a4" x3="1.50825" y3="3.6710" z3="-0.42341"/>
<atom elementType="O" id="a5" x3="3.22059" y3="1.80696" z3="-0.66951"/>
<atom elementType="O" id="a6" x3="4.22495" y3="-2.08784" z3="1.31263"/>
<atom elementType="O" id="a7" x3="-1.00392" y3="-1.28444" z3="2.40705"/>
<atom elementType="O" id="a8" x3="-4.85986" y3="-2.05373" z3="0.87209"/>
<atom elementType="O" id="a9" x3="6.54276" y3="-1.45751" z3="-1.16438"/>
<atom elementType="N" id="a10" x3="3.90814" y3="-0.76116" z3="-0.55764"/>
<atom elementType="C" id="a11" x3="-0.17816" y3="0.46266" z3="-0.12364"/>
<atom elementType="C" id="a12" x3="-1.55671" y3="0.95581" z3="-0.08669"/>
<atom elementType="C" id="a13" x3="0.86703" y3="1.41607" z3="-0.27783"/>
<atom elementType="C" id="a14" x3="-1.70886" y3="2.35281" z3="0.35343"/>
<atom elementType="C" id="a15" x3="-0.72816" y3="3.28699" z3="0.28208"/>
<atom elementType="C" id="a16" x3="0.18051" y3="-0.87968" z3="0.00203"/>
<atom elementType="C" id="a17" x3="0.60675" y3="2.86455" z3="-0.1750"/>
<atom elementType="C" id="a18" x3="1.52001" y3="-1.3551" z3="-0.12447"/>
<atom elementType="C" id="a19" x3="-2.67716" y3="0.31292" z3="-0.52397"/>
<atom elementType="C" id="a20" x3="2.19298" y3="0.9742" z3="-0.43428"/>
<atom elementType="C" id="a21" x3="2.52956" y3="-0.41785" z3="-0.36428"/>
<atom elementType="C" id="a22" x3="-0.92436" y3="4.71467" z3="0.65168"/>
<atom elementType="C" id="a23" x3="-2.85202" y3="-0.87301" z3="-1.39955"/>
<atom elementType="C" id="a24" x3="-3.94117" y3="1.75283" z3="0.90024"/>
<atom elementType="C" id="a25" x3="1.79738" y3="-2.80803" z3="-0.01856"/>
<atom elementType="C" id="a26" x3="-1.83096" y3="-1.03769" z3="-2.47524"/>
<atom elementType="C" id="a27" x3="-3.88048" y3="-1.72229" z3="-1.26436"/>
<atom elementType="C" id="a28" x3="4.66292" y3="-1.49608" z3="0.34402"/>
<atom elementType="C" id="a29" x3="-1.27257" y3="-2.05509" z3="1.52822"/>
<atom elementType="C" id="a30" x3="-4.97705" y3="-1.62807" z3="-0.25751"/>
<atom elementType="C" id="a31" x3="-2.11087" y3="-3.27429" z3="1.52134"/>
<atom elementType="C" id="a32" x3="6.18195" y3="-1.55113" z3="-0.01869"/>
<atom elementType="C" id="a33" x3="-6.24197" y3="-1.0067" z3="-0.76335"/>
<atom elementType="C" id="a34" x3="7.06447" y3="-1.72323" z3="1.16378"/>
<atom elementType="H" id="a35" x3="-1.94329" y3="5.05976" z3="0.42602"/>
<atom elementType="H" id="a36" x3="-0.21716" y3="5.36657" z3="0.11254"/>
<atom elementType="H" id="a37" x3="-0.75227" y3="4.8700" z3="1.72758"/>
<atom elementType="H" id="a38" x3="-4.92105" y3="2.25561" z3="0.84651"/>
<atom elementType="H" id="a39" x3="-3.72399" y3="1.17885" z3="1.8176"/>
<atom elementType="H" id="a40" x3="2.44316" y3="-3.16714" z3="-0.83335"/>
<atom elementType="H" id="a41" x3="2.34742" y3="-3.02493" z3="0.92439"/>
<atom elementType="H" id="a42" x3="0.88358" y3="-3.41855" z3="-0.01677"/>
<atom elementType="H" id="a43" x3="4.37718" y3="-0.24364" z3="-1.3126"/>
<atom elementType="H" id="a44" x3="2.90859" y3="2.82493" z3="-0.6904"/>
<atom elementType="H" id="a45" x3="-1.0406" y3="-1.73953" z3="-2.14517"/>
<atom elementType="H" id="a46" x3="-1.32666" y3="-0.09685" z3="-2.74036"/>
<atom elementType="H" id="a47" x3="-2.25956" y3="-1.44528" z3="-3.40085"/>
<atom elementType="H" id="a48" x3="-3.98439" y3="-2.58682" z3="-1.92842"/>
<atom elementType="H" id="a49" x3="-1.95035" y3="-3.87112" z3="2.43212"/>
<atom elementType="H" id="a50" x3="-3.19307" y3="-2.99955" z3="1.50598"/>
<atom elementType="H" id="a51" x3="-1.93731" y3="-3.91633" z3="0.64613"/>
<atom elementType="H" id="a52" x3="-6.07734" y3="0.05739" z3="-1.00376"/>
<atom elementType="H" id="a53" x3="-6.6071" y3="-1.48521" z3="-1.68138"/>
<atom elementType="H" id="a54" x3="-7.04758" y3="-1.05908" z3="-0.01643"/>
<atom elementType="H" id="a55" x3="8.07098" y3="-2.06427" z3="0.87924"/>
<atom elementType="H" id="a56" x3="7.18332" y3="-0.77651" z3="1.7159"/>
<atom elementType="H" id="a57" x3="6.64459" y3="-2.44659" z3="1.88705"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a29" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a17" order="S"/>
<bond atomRefs2="a5 a20" order="S"/>
<bond atomRefs2="a5 a44" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a30" order="S"/>
<bond atomRefs2="a9 a32" order="S"/>
<bond atomRefs2="a10 a21" order="S"/>
<bond atomRefs2="a10 a28" order="S"/>
<bond atomRefs2="a10 a43" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a26 a47" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a33" order="S"/>
<bond atomRefs2="a31 a50" order="S"/>
<bond atomRefs2="a31 a49" order="S"/>
<bond atomRefs2="a31 a51" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a33 a52" order="S"/>
<bond atomRefs2="a33 a54" order="S"/>
<bond atomRefs2="a33 a53" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<formula concise="C24H23NO9"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
<array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19584.inp" -scrdir="/scratch/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=000213009.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=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">000213009</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="57">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="57">16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="57">0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 18 18 19 20 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 30 31 31 31 32 33 33 33 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="59">14 24 19 24 16 29 17 20 44 28 29 30 32 21 28 43 12 13 16 14 19 17 20 15 17 22 18 21 25 23 21 35 36 37 26 27 38 39 40 41 42 45 46 47 30 48 32 31 33 49 50 51 34 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="cc:distance" size="59">1.3864 1.4309 1.3857 1.4494 1.402 1.4138 1.2348 1.3434 1.0649 1.2166 1.1993 1.2128 1.2048 1.4338 1.3866 1.0285 1.4646 1.4231 1.3951 1.4726 1.3638 1.4753 1.4064 1.3563 1.4729 1.4877 1.427 1.3983 1.483 1.4845 1.4339 1.0992 1.1026 1.1006 1.4922 1.3406 1.1027 1.1037 1.0999 1.113 1.099 1.1073 1.0999 1.0984 1.4917 1.0951 1.5627 1.4796 1.4973 1.1007 1.1166 1.0992 1.4855 1.1033 1.0978 1.0998 1.1002 1.1024 1.1057</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">14 19 16 20 21 21 28 12 12 13 11 11 14 11 11 17 1 1 12 14 14 17 3 3 11 4 4 13 16 16 21 2 2 12 5 5 13 10 10 18 15 15 15 35 35 36 19 19 26 1 1 1 2 2 38 18 18 18 40 40 41 23 23 23 45 45 46 23 23 30 6 6 10 3 3 7 8 8 27 29 29 29 49 49 50 9 9 28 30 30 30 52 52 53 32 32 32 55 55 56</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">24 24 29 44 28 43 43 13 16 16 14 19 19 17 20 20 12 15 15 17 22 22 11 18 18 13 15 15 21 25 25 12 23 23 13 21 21 18 20 20 35 36 37 36 37 37 26 27 27 2 38 39 38 39 39 40 41 42 41 42 42 45 46 47 46 47 47 30 48 48 10 32 32 7 31 31 27 33 33 49 50 51 50 51 51 28 34 34 52 53 54 53 54 54 55 56 57 56 57 57</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">114.9346 114.7016 117.9518 111.8311 124.2339 114.6453 119.7202 117.9341 124.3124 117.7465 115.1025 127.3363 117.268 121.3766 119.6042 118.8546 118.1261 117.1301 124.2626 118.3017 123.5411 118.155 120.8967 115.419 123.6355 119.8941 122.4661 117.5901 118.0101 119.7132 122.2712 118.9405 109.3106 131.4903 123.0854 115.518 121.3936 123.8377 116.8445 119.3167 111.8715 111.1803 110.9574 107.972 107.5372 107.1125 115.6419 122.478 121.8502 109.3694 105.2667 110.6956 104.8388 109.4218 116.9035 112.1339 110.1131 112.8848 105.8912 107.9396 107.535 110.0878 113.1462 112.4206 106.6628 107.1268 107.0487 126.2995 120.7818 112.9184 125.4175 121.1695 113.3815 121.3911 107.311 131.2837 122.3756 122.8149 114.7845 111.1204 110.2684 113.2987 106.6268 108.6086 106.6051 120.6029 126.018 113.3791 110.353 112.4957 111.6912 106.7275 107.651 107.6705 111.9357 111.2988 111.7695 107.2847 108.2876 105.9705</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="124">24 24 14 14 14 24 24 19 19 19 29 29 16 16 44 44 28 28 43 43 21 21 43 43 13 13 16 16 12 12 16 16 12 12 13 13 11 11 19 19 11 11 14 14 11 11 20 20 11 11 17 17 1 1 12 12 14 14 22 22 14 14 14 17 17 17 3 3 11 11 16 16 25 25 16 16 16 21 21 21 2 2 12 12 5 5 13 13 19 19 19 27 27 27 19 19 26 26 23 23 48 48 6 6 10 10 3 3 3 7 7 7 8 8 8 27 27 27 9 9 9 28 28 28</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="124">14 14 24 24 24 19 19 24 24 24 16 16 29 29 20 20 21 21 21 21 28 28 28 28 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 21 21 21 21 25 25 25 25 25 25 23 23 23 23 21 21 21 21 26 26 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="124">12 15 2 38 39 12 23 1 38 39 11 18 7 31 13 21 18 20 18 20 6 32 6 32 14 19 14 19 17 20 17 20 3 18 3 18 1 15 1 15 2 23 2 23 4 15 4 15 5 21 5 21 17 22 17 22 4 13 4 13 35 36 37 35 36 37 21 25 21 25 10 20 10 20 40 41 42 40 41 42 26 27 26 27 10 18 10 18 45 46 47 45 46 47 30 48 30 48 8 33 8 33 9 34 9 34 49 50 51 49 50 51 52 53 54 52 53 54 55 56 57 55 56 57</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="124">13.4309 -174.184 -49.7473 -161.917 70.8895 -23.0161 162.1654 55.6952 168.1453 -65.7151 -81.1251 101.3239 9.997 -171.2301 1.7667 -178.8627 -55.6939 124.7076 137.9095 -41.689 10.2275 -171.8039 175.9774 -6.0539 -24.8372 148.7234 154.181 -32.2584 10.2113 -174.5058 -168.8724 6.4105 -1.6597 175.6834 177.3602 -5.2967 -165.1905 23.0135 20.5671 -151.2289 171.3581 -15.1752 -15.2026 158.264 -173.9482 8.5516 10.7344 -166.7658 175.6477 -3.6869 -8.9502 171.7152 -176.3858 4.1495 -4.515 176.0203 171.0444 -11.5243 -9.4616 167.9697 -32.952 -153.7567 87.1436 147.5825 26.7778 -92.3218 178.6443 -0.5256 1.1684 -178.0015 -177.7769 1.8122 1.3704 -179.0405 132.0452 -110.3256 9.8627 -47.088 70.5411 -169.2705 140.8408 -37.2033 -33.1027 148.8531 -0.2987 -179.9161 179.0835 -0.534 96.6347 -22.5992 -144.0188 -85.3077 155.4584 34.0388 -0.0059 179.7713 -177.93 1.8471 -83.6854 98.0879 96.5225 -81.7042 150.2176 -29.7895 -27.8476 152.1453 140.3071 -101.6824 17.7051 -41.0869 76.9236 -163.6889 115.447 -125.482 -4.2633 -66.3351 52.736 173.9547 -17.5097 102.5429 -139.1835 162.4978 -77.4495 40.824</array>
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</list>
</module>
<module cmlx:templateRef="l103.trust">
<scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
<scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
<scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
<scalar dataType="xsd:integer" dictRef="g:nstep">293</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">342</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 162379 LenC2= 25205 LenP2D= 75784.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 386 RedAO= T EigKep= 9.34D-05 NBF= 386</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</array>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 36 out of a maximum of 293</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="165">0.00044 0.00071 0.00267 0.00404 0.00565 0.00798 0.00928 0.00959 0.00990 0.01191 0.01404 0.01474 0.01517 0.01545 0.01572 0.01650 0.01682 0.01706 0.01777 0.01789 0.01802 0.01871 0.01905 0.01931 0.01955 0.02011 0.02069 0.02100 0.02175 0.02262 0.02923 0.03135 0.03342 0.03460 0.03674 0.03922 0.04260 0.06720 0.07157 0.07235 0.07302 0.07324 0.07341 0.07411 0.07422 0.07456 0.07461 0.07541 0.07669 0.08215 0.08931 0.09902 0.11328 0.11826 0.12286 0.13189 0.15156 0.15687 0.15789 0.15940 0.15952 0.15968 0.15975 0.15993 0.15996 0.16003 0.16005 0.16008 0.16014 0.16023 0.16047 0.16136 0.16258 0.16377 0.16527 0.16562 0.20568 0.20850 0.21513 0.22374 0.22970 0.23527 0.23689 0.23962 0.24228 0.24333 0.24519 0.24842 0.24873 0.24939 0.24966 0.24981 0.24995 0.25028 0.25054 0.25096 0.25308 0.25482 0.25644 0.25864 0.26542 0.29198 0.30861 0.31707 0.31853 0.32128 0.32301 0.32698 0.32924 0.33052 0.33076 0.33259 0.33298 0.33355 0.33393 0.33427 0.33438 0.33608 0.33628 0.33660 0.33673 0.33690 0.33697 0.33728 0.33764 0.33772 0.33804 0.33843 0.33931 0.33947 0.34167 0.34225 0.34509 0.35211 0.35284 0.35870 0.36772 0.37035 0.38117 0.38170 0.38568 0.40569 0.41948 0.42044 0.42654 0.43041 0.43246 0.44145 0.44537 0.45439 0.46691 0.47404 0.48388 0.50718 0.51932 0.57487 0.58862 0.69966 0.74442 0.80796 0.94614 0.97464 1.00863 1.03702 1.10656</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-9.74695760D-08.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00109524 0.00000108 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000002 0.00000002</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="283">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000015 0.006561 0.001095</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.661647e-07</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 18 18 19 20 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 30 31 31 31 32 33 33 33 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="59">14 24 19 24 16 29 17 20 44 28 29 30 32 21 28 43 12 13 16 14 19 17 20 15 17 22 18 21 25 23 21 35 36 37 26 27 38 39 40 41 42 45 46 47 30 48 32 31 33 49 50 51 34 52 53 54 55 56 57</array>
<array dataType="xsd:double" dictRef="cc:distance" size="59">1.4056 1.4649 1.4118 1.4543 1.4337 1.4415 1.3117 1.3715 1.0648 1.2668 1.2414 1.2702 1.2612 1.4171 1.3853 1.0332 1.4724 1.4326 1.4148 1.4732 1.4056 1.4713 1.4259 1.3871 1.4538 1.5092 1.4241 1.4191 1.5117 1.4744 1.4287 1.1054 1.1008 1.1051 1.5211 1.3801 1.0956 1.1072 1.1048 1.1046 1.1006 1.104 1.1021 1.1037 1.4908 1.0995 1.5514 1.504 1.5237 1.1008 1.1065 1.1006 1.5077 1.1068 1.1067 1.1006 1.0999 1.1059 1.1048</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">14 19 16 20 21 21 28 12 12 13 11 11 14 11 11 17 1 1 12 14 14 17 3 3 11 4 4 13 16 16 21 2 2 12 5 5 13 10 10 18 15 15 15 35 35 36 19 19 26 1 1 1 2 2 38 18 18 18 40 40 41 23 23 23 45 45 46 23 23 30 6 6 10 3 3 7 8 8 27 29 29 29 49 49 50 9 9 28 30 30 30 52 52 53 32 32 32 55 55 56</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 3 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">24 24 29 44 28 43 43 13 16 16 14 19 19 17 20 20 12 15 15 17 22 22 11 18 18 13 15 15 21 25 25 12 23 23 13 21 21 18 20 20 35 36 37 36 37 37 26 27 27 2 38 39 38 39 39 40 41 42 41 42 42 45 46 47 46 47 47 30 48 48 10 32 32 7 31 31 27 33 33 49 50 51 50 51 51 28 34 34 52 53 54 53 54 54 55 56 57 56 57 57</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">111.7679 112.0311 116.4275 105.5223 128.4586 115.8178 113.6637 117.4402 125.1962 117.3492 115.9089 126.1792 117.2151 121.5605 120.1781 117.9283 118.6389 116.8264 124.1165 117.5892 122.261 120.1461 120.1948 116.1049 123.6996 119.6114 120.9861 119.2529 117.8547 120.0677 122.0052 117.7714 111.3175 129.9925 121.6201 117.748 120.6297 124.616 115.2881 120.0926 111.4338 109.4128 111.0185 108.8414 106.7602 109.3059 118.9278 121.4508 119.2075 109.0962 106.9292 110.0087 107.5186 109.1228 114.0373 110.2586 110.9628 110.8097 106.2113 109.1638 109.3143 110.5014 112.2916 110.0905 107.7827 107.4629 108.5556 128.4931 117.008 114.4402 127.1712 121.348 111.4604 122.1433 110.1434 127.6834 123.1394 120.9956 115.8061 109.4593 108.0111 111.4524 108.5109 110.7156 108.6019 119.9099 124.294 115.786 110.0991 110.9111 110.0818 106.8832 109.3259 109.4754 110.2645 109.6946 110.1883 110.1997 110.8207 105.5734</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="123">24 24 14 14 14 24 24 19 19 19 29 29 16 16 44 44 28 28 43 43 21 21 43 43 13 13 16 16 12 12 16 16 12 12 13 13 11 11 19 19 11 11 14 14 11 11 20 20 11 11 17 17 1 1 12 12 14 14 22 22 14 14 14 17 17 17 3 3 11 11 16 16 25 25 16 16 16 21 21 21 2 2 12 12 5 5 13 13 19 19 19 27 27 27 19 19 26 26 23 23 48 48 6 6 10 10 3 3 3 7 7 7 8 8 8 27 27 27 9 9 9 28 28</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 32 32 32 32 32</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="123">14 14 24 24 24 19 19 24 24 24 16 16 29 29 20 20 21 21 21 21 28 28 28 28 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 17 17 17 17 20 20 20 20 15 15 15 15 17 17 17 17 22 22 22 22 22 22 18 18 18 18 21 21 21 21 25 25 25 25 25 25 23 23 23 23 21 21 21 21 26 26 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32 31 31 31 31 31 31 33 33 33 33 33 33 34 34 34 34 34</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="123">12 15 2 38 39 12 23 1 38 39 11 18 7 31 13 21 18 20 18 20 6 32 6 32 14 19 14 19 17 20 17 20 3 18 3 18 1 15 1 15 2 23 2 23 4 15 4 15 5 21 5 21 17 22 17 22 4 13 4 13 35 36 37 35 36 37 21 25 21 25 10 20 10 20 40 41 42 40 41 42 26 27 26 27 10 18 10 18 45 46 47 45 46 47 30 48 30 48 8 33 8 33 9 34 9 34 49 50 51 49 50 51 52 53 54 52 53 54 55 56 57 55 56</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-2.974287" y3="2.790807" z3="0.712351">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="-3.918041" y3="0.861741" z3="-0.242619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-0.791477" y3="-1.867929" z3="0.212079">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="1.508252" y3="3.670996" z3="-0.423406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="3.220594" y3="1.806963" z3="-0.669514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="4.224954" y3="-2.087838" z3="1.31263">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-1.00392" y3="-1.284444" z3="2.407052">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="-4.859857" y3="-2.053734" z3="0.872087">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="6.542757" y3="-1.457505" z3="-1.164376">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a10" x3="3.908143" y3="-0.761158" z3="-0.557642">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.178156" y3="0.462661" z3="-0.123641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-1.556706" y3="0.955813" z3="-0.086691">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="0.86703" y3="1.416072" z3="-0.277833">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-1.70886" y3="2.35281" z3="0.353434">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.728159" y3="3.286994" z3="0.282076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.180514" y3="-0.879683" z3="0.002025">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.606747" y3="2.864553" z3="-0.174997">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="1.520006" y3="-1.355098" z3="-0.124471">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-2.677157" y3="0.312915" z3="-0.523971">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="2.19298" y3="0.974195" z3="-0.434276">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="2.529558" y3="-0.417852" z3="-0.364282">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-0.924363" y3="4.714668" z3="0.651676">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-2.852016" y3="-0.87301" z3="-1.399553">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="-3.941169" y3="1.75283" z3="0.900236">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="1.797378" y3="-2.808033" z3="-0.018561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-1.830962" y3="-1.037689" z3="-2.475237">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-3.880475" y3="-1.722288" z3="-1.26436">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="4.662917" y3="-1.496078" z3="0.344016">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-1.272572" y3="-2.05509" z3="1.52822">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.4964 -1.2374 -2.3440</array>
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-177.7788 -195.3814 -201.5432</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1557 16.2444 8.7759</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7890 -3.8136 -9.9754 -1.1557 16.2444 8.7759</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.6232 20.0544 -40.7646 -20.4751 39.4493 47.9420 -10.4272 29.6409 2.2585 -41.3369</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13226.9178 -5285.3277 -1404.0435 358.3698 785.9351 440.5630 106.7585 -74.2304 114.9906 -3229.8820 -2669.8715 -1085.3601 84.2917 7.5327 215.6686</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-2.957309" y3="2.998437" z3="0.715523">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="-3.946838" y3="1.062562" z3="-0.247969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-0.827402" y3="-1.778337" z3="0.332705">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="1.659372" y3="3.797617" z3="-0.250725">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="3.283008" y3="1.942018" z3="-0.475112">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="4.276504" y3="-2.258741" z3="1.34712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-0.85328" y3="-1.137269" z3="2.593608">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="-4.823353" y3="-1.384521" z3="0.795388">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="6.560526" y3="-0.703404" z3="-0.92346">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a10" x3="3.925036" y3="-0.650969" z3="-0.366326">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.172535" y3="0.570928" z3="-0.05411">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="-1.546411" y3="1.099119" z3="-0.014357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="0.894363" y3="1.516362" z3="-0.196184">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-1.681765" y3="2.511702" z3="0.381274">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-0.657139" y3="3.443348" z3="0.302357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.180124" y3="-0.793965" z3="0.065241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="0.659857" y3="2.964594" z3="-0.084921">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="1.513118" y3="-1.279429" z3="-0.059136">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="-2.697745" y3="0.453769" z3="-0.497605">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="2.242192" y3="1.06471" z3="-0.307626">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="2.551392" y3="-0.328296" z3="-0.235792">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-0.877277" y3="4.908942" z3="0.58716">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-2.827945" y3="-0.667328" z3="-1.446243">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="-3.914068" y3="1.910612" z3="0.933033">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="1.779295" y3="-2.767429" z3="-0.070259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-1.768854" y3="-0.846623" z3="-2.523213">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="-3.957847" y3="-1.459293" z3="-1.474375">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="4.682865" y3="-1.519444" z3="0.402111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-1.247765" y3="-1.909577" z3="1.705288">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="-5.025079" y3="-1.590362" z3="-0.441716">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="-2.222337" y3="-3.046919" z3="1.84201">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="6.180518" y3="-1.473907" z3="-0.00017">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-6.384474" y3="-2.056375" z3="-0.948178">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="7.099759" y3="-2.369382" z3="0.791281">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-1.612332" y3="5.350079" z3="-0.110666">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="0.076885" y3="5.4486" z3="0.486384">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.275996" y3="5.059048" z3="1.606834">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="-4.90283" y3="2.371178" z3="1.035863">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="-3.605983" y3="1.304146" z3="1.806623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.549889" y3="-3.012601" z3="-0.823097">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="2.180067" y3="-3.104458" z3="0.902279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="0.859765" y3="-3.327445" z3="-0.298853">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="4.490261" y3="0.006457" z3="-0.928337">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="2.844641" y3="2.912154" z3="-0.451145">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-1.009798" y3="-1.580509" z3="-2.200673">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-1.247654" y3="0.095603" z3="-2.757948">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-2.230525" y3="-1.232532" z3="-3.448419">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-4.082957" y3="-2.119984" z3="-2.344269">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-2.159361" y3="-3.463576" z3="2.858966">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-3.241679" y3="-2.64419" z3="1.689867">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-2.037484" y3="-3.828128" z3="1.089071">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-6.806869" y3="-1.308811" z3="-1.646542">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-6.292523" y3="-3.005334" z3="-1.510212">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-7.07512" y3="-2.196072" z3="-0.102758">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="8.12538" y3="-2.304303" z3="0.399401">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="7.078976" y3="-2.076002" z3="1.857357">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="6.734039" y3="-3.411569" z3="0.763254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a29" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a17" order="S"/>
<bond atomRefs2="a5 a20" order="S"/>
<bond atomRefs2="a5 a44" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a30" order="S"/>
<bond atomRefs2="a9 a32" order="S"/>
<bond atomRefs2="a10 a21" order="S"/>
<bond atomRefs2="a10 a28" order="S"/>
<bond atomRefs2="a10 a43" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
<bond atomRefs2="a26 a47" order="S"/>
<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a33" order="S"/>
<bond atomRefs2="a31 a50" order="S"/>
<bond atomRefs2="a31 a49" order="S"/>
<bond atomRefs2="a31 a51" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a33 a52" order="S"/>
<bond atomRefs2="a33 a53" order="S"/>
<bond atomRefs2="a33 a54" order="S"/>
<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<formula concise="C24H23NO9"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1984357 0.0812073 0.0647212</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 366 366 366 367 367 MxSgAt= 57 MxSgA2= 57.</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 162379 LenC2= 25016 LenP2D= 74911.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 386 RedAO= T EigKep= 1.01D-04 NBF= 386</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</array>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 363 363 363 363 364 MxSgAt= 57 MxSgA2= 57.</array>
</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="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">0</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">-1657.32452666319</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.42264425063</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098117587444</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1656.93322933250</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.489414918128</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.49727441259</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.564045080092</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.93404582245</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436771409858</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.00269198188</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068646159424</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03264351624</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029951534365</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03647006994</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003826553695</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03722407932</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754009379</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03735304232</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128963000</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03737046611</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017423793</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03737526730</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004801194</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03739340000</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018132697</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741658669</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023186691</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03739199791</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024588780</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741822043</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026222515</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741947736</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001256934</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741948309</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005726</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741948338</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000297</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741948355</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.03741948347</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-1658.03741948</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.652393037039e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.135073501785e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.303622504376e+03</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">Two-electron integral symmetry not used.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      470284 IEndB=      470284 NGot=   402653184 MDV=   402348923</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402348923 LenY=   402199486</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-2.16243431e+00 -4.86813833e-01 -9.22212281e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005348128 0.017789003 0.003041168</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.019594643 0.001915439 -0.000054612</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001506062 -0.005906854 -0.014243588</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.061002739 0.059303211 -0.013827340</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.024359911 0.039791285 -0.006405627</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.022339582 -0.029195841 0.060467626</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011562056 0.040256135 0.055764429</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003427298 -0.025078408 0.070674648</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.025752599 0.008113950 -0.077574546</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.011032799 0.005746156 -0.003353638</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002515201 0.003470015 -0.001775230</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.019604337 0.013505227 0.010850796</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009282318 0.001296852 0.000581706</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004455737 -0.016616201 -0.002160454</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.024811296 0.006503129 -0.002724572</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012612967 -0.002281744 -0.004429653</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.056509567 -0.053146360 0.011170481</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010630316 0.003289785 0.002717381</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.016093340 -0.024035744 -0.010033400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001029294 -0.016879125 -0.000327618</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005616682 0.007807451 -0.003343614</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466956 0.013376008 -0.002151756</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.023980250 0.018451401 0.001329368</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009368553 0.002681027 -0.003066491</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003432378 -0.019550819 0.007972719</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.016927066 -0.009114274 -0.010924981</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015585894 -0.011258400 -0.001886397</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.025832215 0.027182691 -0.055061735</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.012356115 -0.036757272 -0.041750587</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007620517 0.024712090 -0.055776161</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.017896707 -0.017148183 0.008582313</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.034660662 -0.001663730 0.063888329</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.018714643 0.007664000 -0.001139142</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.015250600 -0.011313375 0.015543792</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002735458 0.000106838 0.000889824</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001948504 -0.002238781 0.000004793</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000302723 0.001111726 0.004214920</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001467685 -0.004356351 0.008107581</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524778 -0.001045212 0.002502636</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003363633 0.000540801 -0.002856102</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956759 0.001164754 -0.004655982</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001931238 0.001755364 -0.002113909</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005036622 -0.001540143 0.005406172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005975805 -0.025201050 0.003002772</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900956 0.000874812 -0.002231667</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000663179 0.002336531 0.000737819</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003535904 -0.002140624 -0.001737807</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001992143 0.000106130 -0.005446871</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001522541 0.000956655 0.002915172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006435899 0.001288099 0.000585833</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003244283 0.002395816 -0.001362755</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003221391 -0.000777494 -0.001608681</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000875342 -0.003072749 -0.005563547</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328151 -0.002133769 0.003609724</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001190674 0.000837802 -0.003511637</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495444 0.004001527 0.000199164</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719128 0.002120791 -0.001661062</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.077574546</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019462576</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">-1658.08582005965</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583790980</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017850147</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583741467</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000495130</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583799689</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000582224</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583800526</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008362</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583801509</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009833</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583801717</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002083</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583801733</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583801733</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1658.08583802</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.650523208189e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.125167495246e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.255200294804e+03</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">Two-electron integral symmetry not used.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      470284 IEndB=      470284 NGot=   402653184 MDV=   402348923</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402348923 LenY=   402199486</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="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l601.kinetic">
<module>
<scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
<array dataType="xsd:integer" dictRef="x:serial" size="386">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386</array>
<array dataType="xsd:string" dictRef="x:label" size="386">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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</module>
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</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT53576.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2017-11-17T22:09:38.000+01:00</scalar>
</property>
<property>
<module cmlx:templateRef="l601.grossorbpop">
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</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N C C C C C C C C C C C C C C 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 H H H H H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.orbital.closedshell">
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<module cmlx:templateRef="l601.mullik">
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<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
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<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1658.085838</scalar>
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H23N1O9)]</scalar>
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</module>
</module>
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<array dataType="xsd:double" id="a1.51" size="3">-0.000001586 0.000009570 0.000010737</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.52" size="3">0.000001459 0.000012333 0.000001226</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.53" size="3">0.000003863 0.000000364 0.000007134</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.54" size="3">0.000001045 0.000007462 -0.000001289</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.55" size="3">0.000000363 0.000003436 0.000000400</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.56" size="3">0.000001797 0.000004685 0.000007824</array>
</property>
</atom>
<atom elementType="O" id="a2" x3="-3.94683754" y3="1.06256203" z3="-0.24796912"/>
<atom elementType="O" id="a3" x3="-0.8274016" y3="-1.77833654" z3="0.33270519"/>
<atom elementType="O" id="a4" x3="1.65937193" y3="3.79761703" z3="-0.25072472"/>
<atom elementType="O" id="a5" x3="3.28300804" y3="1.94201789" z3="-0.475112"/>
<atom elementType="O" id="a6" x3="4.27650374" y3="-2.25874054" z3="1.34712043"/>
<atom elementType="O" id="a7" x3="-0.85328031" y3="-1.13726858" z3="2.59360784"/>
<atom elementType="O" id="a8" x3="-4.82335313" y3="-1.38452131" z3="0.79538761"/>
<atom elementType="O" id="a9" x3="6.56052583" y3="-0.70340362" z3="-0.92346017"/>
<atom elementType="N" id="a10" x3="3.92503613" y3="-0.65096895" z3="-0.3663257"/>
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<atom elementType="C" id="a12" x3="-1.54641119" y3="1.09911888" z3="-0.01435681"/>
<atom elementType="C" id="a13" x3="0.89436346" y3="1.51636194" z3="-0.19618423"/>
<atom elementType="C" id="a14" x3="-1.68176483" y3="2.51170222" z3="0.38127355"/>
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<atom elementType="C" id="a19" x3="-2.69774492" y3="0.45376928" z3="-0.49760542"/>
<atom elementType="C" id="a20" x3="2.24219205" y3="1.0647103" z3="-0.30762603"/>
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<atom elementType="H" id="a54" x3="-7.07512042" y3="-2.19607192" z3="-0.10275838"/>
<atom elementType="H" id="a55" x3="8.12537955" y3="-2.30430344" z3="0.39940135"/>
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<atom elementType="H" id="a57" x3="6.73403916" y3="-3.41156933" z3="0.76325353"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a29" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a17" order="S"/>
<bond atomRefs2="a5 a20" order="S"/>
<bond atomRefs2="a5 a44" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a30" order="S"/>
<bond atomRefs2="a9 a32" order="S"/>
<bond atomRefs2="a10 a21" order="S"/>
<bond atomRefs2="a10 a28" order="S"/>
<bond atomRefs2="a10 a43" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
<bond atomRefs2="a26 a47" order="S"/>
<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a33" order="S"/>
<bond atomRefs2="a31 a50" order="S"/>
<bond atomRefs2="a31 a49" order="S"/>
<bond atomRefs2="a31 a51" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a33 a52" order="S"/>
<bond atomRefs2="a33 a53" order="S"/>
<bond atomRefs2="a33 a54" order="S"/>
<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
</molecule>
</module>
</module>
<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 09</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000213009</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">17-Nov-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H23NO9)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RPBEPBE</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">PBEPBE/SDD</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
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<atom elementType="O" id="a3" x3="-0.8274" y3="-1.77834" z3="0.33271"/>
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<atom elementType="O" id="a5" x3="3.28301" y3="1.94202" z3="-0.47511"/>
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<atom elementType="O" id="a7" x3="-0.85328" y3="-1.13727" z3="2.59361"/>
<atom elementType="O" id="a8" x3="-4.82335" y3="-1.38452" z3="0.79539"/>
<atom elementType="O" id="a9" x3="6.56053" y3="-0.7034" z3="-0.92346"/>
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<atom elementType="C" id="a13" x3="0.89436" y3="1.51636" z3="-0.19618"/>
<atom elementType="C" id="a14" x3="-1.68177" y3="2.5117" z3="0.38127"/>
<atom elementType="C" id="a15" x3="-0.65714" y3="3.44335" z3="0.30236"/>
<atom elementType="C" id="a16" x3="0.18012" y3="-0.79397" z3="0.06524"/>
<atom elementType="C" id="a17" x3="0.65986" y3="2.96459" z3="-0.08492"/>
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<atom elementType="C" id="a19" x3="-2.69775" y3="0.45377" z3="-0.49761"/>
<atom elementType="C" id="a20" x3="2.24219" y3="1.06471" z3="-0.30763"/>
<atom elementType="C" id="a21" x3="2.55139" y3="-0.3283" z3="-0.23579"/>
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<atom elementType="C" id="a23" x3="-2.82795" y3="-0.66733" z3="-1.44624"/>
<atom elementType="C" id="a24" x3="-3.91407" y3="1.91061" z3="0.93303"/>
<atom elementType="C" id="a25" x3="1.7793" y3="-2.76743" z3="-0.07026"/>
<atom elementType="C" id="a26" x3="-1.76885" y3="-0.84662" z3="-2.52321"/>
<atom elementType="C" id="a27" x3="-3.95785" y3="-1.45929" z3="-1.47438"/>
<atom elementType="C" id="a28" x3="4.68287" y3="-1.51944" z3="0.40211"/>
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<atom elementType="C" id="a34" x3="7.09976" y3="-2.36938" z3="0.79128"/>
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<atom elementType="H" id="a39" x3="-3.60598" y3="1.30415" z3="1.80662"/>
<atom elementType="H" id="a40" x3="2.54989" y3="-3.0126" z3="-0.8231"/>
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<atom elementType="H" id="a53" x3="-6.29252" y3="-3.00533" z3="-1.51021"/>
<atom elementType="H" id="a54" x3="-7.07512" y3="-2.19607" z3="-0.10276"/>
<atom elementType="H" id="a55" x3="8.12538" y3="-2.3043" z3="0.3994"/>
<atom elementType="H" id="a56" x3="7.07898" y3="-2.0760" z3="1.85736"/>
<atom elementType="H" id="a57" x3="6.73404" y3="-3.41157" z3="0.76325"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a29" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a17" order="S"/>
<bond atomRefs2="a5 a20" order="S"/>
<bond atomRefs2="a5 a44" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a30" order="S"/>
<bond atomRefs2="a9 a32" order="S"/>
<bond atomRefs2="a10 a21" order="S"/>
<bond atomRefs2="a10 a28" order="S"/>
<bond atomRefs2="a10 a43" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
<bond atomRefs2="a26 a47" order="S"/>
<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a33" order="S"/>
<bond atomRefs2="a31 a50" order="S"/>
<bond atomRefs2="a31 a49" order="S"/>
<bond atomRefs2="a31 a51" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a33 a52" order="S"/>
<bond atomRefs2="a33 a53" order="S"/>
<bond atomRefs2="a33 a54" order="S"/>
<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<formula concise="C24H23NO9"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
<array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21652.inp" -scrdir="/scratch/"</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=000213009-Freq.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//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">000213009</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="57">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="57">16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="57">0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
</list>
<module cmlx:templateRef="l103.trust">
<scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
<scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
<scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
<scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
</list>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000192 0.000057 0.097098 0.022789</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.693916e-05</scalar>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<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:double" dictRef="cc:nucrepener">3687.8655639713</scalar>
<module cmlx:templateRef="symaddnuc">
<scalar dataType="xsd:integer" dictRef="cc:basiscount">386</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">386</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
</module>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<module cmlx:templateRef="natoms">
<scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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>
</module>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C24H23NO9</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="3.177017" y3="2.730319" z3="-0.792374">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="4.000984" y3="0.740015" z3="0.21503">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="0.617348" y3="-1.810245" z3="-0.216186">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="-1.322832" y3="3.990679" z3="0.23179">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="-3.10812" y3="2.304283" z3="0.545809">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a6" x3="-4.529525" y3="-1.837625" z3="-1.120968">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.655131" y3="-1.24377" z3="-2.496755">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="4.621876" y3="-1.809552" z3="-0.764406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-6.608906" y3="-0.005147" z3="1.139466">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a10" x3="-3.992548" y3="-0.218659" z3="0.532804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="0.193951" y3="0.601036" z3="0.106275">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.610132" y3="0.99577" z3="0.024312">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-0.776364" y3="1.646818" z3="0.237157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="1.86886" y3="2.376544" z3="-0.41926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="0.937986" y3="3.402691" z3="-0.351819">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-0.287555" y3="-0.727493" z3="0.037653">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="-0.409556" y3="3.062388" z3="0.074788">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-1.657239" y3="-1.080986" z3="0.20205">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.705915" y3="0.259706" z3="0.507058">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-2.15792" y3="1.327976" z3="0.387804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="-2.597793" y3="-0.031178" z3="0.366781">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="1.288431" y3="4.831597" z3="-0.687907">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="2.750592" y3="-0.839203" z3="1.488958">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="4.022752" y3="1.550938" z3="-0.992015">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-2.061428" y3="-2.536194" z3="0.266215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="1.702494" y3="-0.884814" z3="2.590365">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="3.801623" y3="-1.733024" z3="1.522043">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-4.844614" y3="-1.034791" z3="-0.193116">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="0.994281" y3="-2.022388" z3="-1.59126">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="4.829674" y3="-1.995663" z3="0.474817">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="1.854822" y3="-3.250257" z3="-1.708891">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="-6.322512" y3="-0.835883" z3="0.234811">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="6.149859" y3="-2.572198" z3="0.971148">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-7.338263" y3="-1.664354" z3="-0.51028">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="2.07627" y3="5.222492" z3="-0.018295">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="0.391416" y3="5.461705" z3="-0.587218">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.677696" y3="4.912224" z3="-1.719031">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="5.047922" y3="1.912795" z3="-1.127776">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="3.640672" y3="0.949876" z3="-1.839727">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-2.835431" y3="-2.684471" z3="1.040569">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-2.512613" y3="-2.863421" z3="-0.687405">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-1.19379" y3="-3.173242" z3="0.495961">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-4.481582" y3="0.506011" z3="1.08348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-2.581354" y3="3.22754" z3="0.482427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="0.871303" y3="-1.553298" z3="2.305697">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="1.27702" y3="0.109111" z3="2.803964">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="2.145523" y3="-1.284152" z3="3.51898">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="3.882717" y3="-2.375719" z3="2.410439">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="1.731461" y3="-3.689949" z3="-2.7105">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="2.91043" y3="-2.941057" z3="-1.588542">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="1.613604" y3="-3.987196" z3="-0.927796">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="6.65522" y3="-1.846867" z3="1.637095">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="5.981329" y3="-3.490652" z3="1.565202">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="6.806239" y3="-2.802175" z3="0.118201">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a55" x3="-8.344703" y3="-1.490859" z3="-0.102014">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a56" x3="-7.31274" y3="-1.406912" z3="-1.585498">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a57" x3="-7.071332" y3="-2.735058" z3="-0.455218">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a24" order="S"/>
<bond atomRefs2="a1 a14" order="S"/>
<bond atomRefs2="a2 a24" order="S"/>
<bond atomRefs2="a2 a19" order="S"/>
<bond atomRefs2="a3 a29" order="S"/>
<bond atomRefs2="a3 a16" order="S"/>
<bond atomRefs2="a4 a17" order="S"/>
<bond atomRefs2="a5 a20" order="S"/>
<bond atomRefs2="a5 a44" order="S"/>
<bond atomRefs2="a6 a28" order="S"/>
<bond atomRefs2="a7 a29" order="S"/>
<bond atomRefs2="a8 a30" order="S"/>
<bond atomRefs2="a9 a32" order="S"/>
<bond atomRefs2="a10 a21" order="S"/>
<bond atomRefs2="a10 a28" order="S"/>
<bond atomRefs2="a10 a43" order="S"/>
<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
<bond atomRefs2="a12 a14" order="S"/>
<bond atomRefs2="a12 a19" order="S"/>
<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
<bond atomRefs2="a25 a41" order="S"/>
<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
<bond atomRefs2="a26 a47" order="S"/>
<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
<bond atomRefs2="a30 a33" order="S"/>
<bond atomRefs2="a31 a50" order="S"/>
<bond atomRefs2="a31 a49" order="S"/>
<bond atomRefs2="a31 a51" order="S"/>
<bond atomRefs2="a32 a34" order="S"/>
<bond atomRefs2="a33 a52" order="S"/>
<bond atomRefs2="a33 a53" order="S"/>
<bond atomRefs2="a33 a54" order="S"/>
<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<formula concise="C24H23NO9"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1984357 0.0812073 0.0647212</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
<array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 162379 LenC2= 25016 LenP2D= 74911.</array>
<array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
<array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 386 RedAO= T EigKep= 1.01D-04 NBF= 386</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386</array>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
<array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
<array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 363 364 364 364 365 MxSgAt= 57 MxSgA2= 57.</array>
</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="l401"/>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">0</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">-1657.36597614065</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.41989585528</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053919714626</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.05940648061</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.360489374670</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1655.26872715531</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">1.790679325302</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.85897490013</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.590247744828</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.28833024479</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.570644655347</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.81694521156</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.528614966770</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1657.96655619238</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149610980828</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08163730835</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115081115967</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08532520619</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003687897840</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08565190600</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326699807</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08585299106</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201085060</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08590254916</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049558102</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08591453949</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011990326</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08581132611</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000103213381</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08582988897</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018562865</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08581731913</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012569843</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583102347</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013704341</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583156227</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538806</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583157610</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013825</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583157758</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001479</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583157799</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583157805</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1658.08583157795</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000105</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">-1658.08583158</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.650523201147e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.125167476000e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">4.255200163304e+03</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">Integral symmetry usage will be decided dynamically.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      470920 IEndB=      470920 NGot=   402653184 MDV=   402348287</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402348287 LenY=   402198850</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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    57.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652224 using IRadAn= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.23D-14 1.00D-09 XBig12= 3.99D+03 5.43D+01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.23D-14 1.00D-09 XBig12= 1.68D+03 7.51D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.23D-14 1.00D-09 XBig12= 5.32D+00 1.16D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.23D-14 1.00D-09 XBig12= 2.70D-03 3.16D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 4 Test12= 3.23D-14 1.00D-09 XBig12= 4.58D-07 4.26D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.23D-14 1.00D-09 XBig12= 5.84D-11 5.40D-07.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.23D-14 1.00D-09 XBig12= 1.72D-14 1.41D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.82D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 841 with 174 vectors.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 373.92 Bohr**3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">556.120 -36.902 356.069 7.392 -7.126 209.575</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1305.992 -266.383 818.178 23.227 -8.871 433.092</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT21681.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2017-11-17T23:40:24.000+01:00</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="123">-18.83455 -18.83121 -18.81858 -18.78462 -18.78216 -18.77367 -18.77019 -18.76324 -18.75727 -14.05204 -10.04189 -10.03061 -10.01750 -10.01235 -10.01060 -10.00917 -10.00024 -9.99518 -9.98763 -9.97970 -9.96731 -9.96595 -9.96033 -9.95188 -9.94501 -9.93705 -9.93431 -9.93144 -9.91469 -9.91349 -9.90726 -9.90688 -9.89438 -9.89062 -1.04640 -1.01946 -0.98562 -0.98498 -0.98084 -0.96137 -0.96016 -0.95024 -0.93980 -0.87450 -0.81946 -0.78635 -0.76897 -0.73323 -0.72711 -0.70937 -0.70005 -0.69406 -0.68421 -0.66951 -0.65817 -0.64949 -0.63901 -0.61149 -0.60527 -0.58336 -0.57124 -0.56104 -0.53627 -0.53133 -0.52179 -0.51776 -0.50645 -0.49380 -0.47544 -0.47194 -0.46199 -0.44605 -0.44247 -0.44153 -0.43959 -0.43513 -0.43023 -0.42692 -0.41936 -0.41744 -0.41241 -0.40784 -0.40335 -0.39380 -0.39160 -0.38740 -0.38625 -0.38206 -0.37926 -0.37864 -0.37121 -0.36781 -0.36572 -0.36541 -0.36104 -0.35813 -0.35495 -0.35267 -0.35189 -0.34914 -0.34578 -0.34375 -0.33602 -0.33401 -0.33234 -0.32912 -0.32420 -0.32292 -0.31456 -0.30546 -0.29915 -0.27902 -0.27798 -0.26043 -0.25727 -0.25273 -0.24039 -0.22597 -0.22328 -0.21898 -0.21655 -0.20558 -0.19363</array>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N C C C C C C C C C C C C C C 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 H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="57">-0.217015 -0.229459 -0.321444 -0.341211 -0.401667 -0.222546 -0.196146 -0.261009 -0.201976 -0.439197 0.364543 0.003670 0.020240 0.105700 0.191179 -0.042520 -0.055961 0.286271 0.180609 -0.227603 0.240021 -0.796676 0.369852 -0.249517 -0.828941 -0.841594 -0.380181 0.102946 0.275339 0.213668 -0.779765 0.118479 -0.775973 -0.733280 0.237112 0.272755 0.237994 0.251077 0.256495 0.228071 0.295408 0.244264 0.375832 0.395642 0.275499 0.246010 0.234364 0.220311 0.247709 0.306431 0.238500 0.248001 0.234002 0.257037 0.249810 0.261741 0.257101</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="34">-0.217015 -0.229459 -0.321444 -0.341211 -0.006025 -0.222546 -0.196146 -0.261009 -0.201976 -0.063365 0.364543 0.003670 0.020240 0.105700 0.191179 -0.042520 -0.055961 0.286271 0.180609 -0.227603 0.240021 -0.048816 0.369852 0.258055 -0.061198 -0.085720 -0.159871 0.102946 0.275339 0.213668 0.012876 0.118479 -0.036933 0.035372</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.26780989e+00 -1.78441902e+00 1.24135159e+00</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">5.56120058e+02 -3.69023277e+01 3.56069334e+02 7.39233558e+00 -7.12620391e+00 2.09575362e+02</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-5.0440 -2.0358 -0.0008 -0.0004 0.0002 6.0845 14.2398 25.3487 28.5833</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
<array dataType="xsd:integer" dictRef="x:serial" size="165">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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<property>
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<bond atomRefs2="a11 a12" order="S"/>
<bond atomRefs2="a11 a13" order="S"/>
<bond atomRefs2="a11 a16" order="S"/>
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<bond atomRefs2="a13 a17" order="S"/>
<bond atomRefs2="a13 a20" order="S"/>
<bond atomRefs2="a14 a15" order="S"/>
<bond atomRefs2="a15 a22" order="S"/>
<bond atomRefs2="a15 a17" order="S"/>
<bond atomRefs2="a16 a18" order="S"/>
<bond atomRefs2="a18 a25" order="S"/>
<bond atomRefs2="a18 a21" order="S"/>
<bond atomRefs2="a19 a23" order="S"/>
<bond atomRefs2="a20 a21" order="S"/>
<bond atomRefs2="a22 a35" order="S"/>
<bond atomRefs2="a22 a37" order="S"/>
<bond atomRefs2="a22 a36" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a27" order="S"/>
<bond atomRefs2="a24 a39" order="S"/>
<bond atomRefs2="a24 a38" order="S"/>
<bond atomRefs2="a25 a40" order="S"/>
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<bond atomRefs2="a25 a42" order="S"/>
<bond atomRefs2="a26 a45" order="S"/>
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<bond atomRefs2="a26 a46" order="S"/>
<bond atomRefs2="a27 a30" order="S"/>
<bond atomRefs2="a27 a48" order="S"/>
<bond atomRefs2="a28 a32" order="S"/>
<bond atomRefs2="a29 a31" order="S"/>
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<bond atomRefs2="a34 a56" order="S"/>
<bond atomRefs2="a34 a57" order="S"/>
<bond atomRefs2="a34 a55" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">446.2580999999997</scalar>
</property>
</molecule>
</module>
</module>
</module>
</module>
