<?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-KIMIK2124</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000069124</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">3-Jun-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">#popt=(loose)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">PBEPBE/SDD</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">pop=(full,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="-2.9263" y3="-2.3120" z3="0.0028"/>
<atom elementType="O" id="a2" x3="0.2268" y3="3.2479" z3="0.0016"/>
<atom elementType="O" id="a3" x3="-1.7917" y3="2.3848" z3="-0.0001"/>
<atom elementType="O" id="a4" x3="3.8855" y3="-1.7525" z3="0.0005"/>
<atom elementType="O" id="a5" x3="4.1046" y3="0.4318" z3="-0.0002"/>
<atom elementType="N" id="a6" x3="-2.1930" y3="-0.0721" z3="-0.0009"/>
<atom elementType="N" id="a7" x3="-0.5446" y3="2.2603" z3="0.0005"/>
<atom elementType="N" id="a8" x3="3.3898" y3="-0.5996" z3="0.0002"/>
<atom elementType="C" id="a9" x3="-0.7988" y3="-0.1813" z3="-0.0008"/>
<atom elementType="C" id="a10" x3="0.0150" y3="0.9517" z3="-0.0007"/>
<atom elementType="C" id="a11" x3="-0.2247" y3="-1.4525" z3="-0.0005"/>
<atom elementType="C" id="a12" x3="1.4031" y3="0.8133" z3="-0.0004"/>
<atom elementType="C" id="a13" x3="1.9772" y3="-0.4580" z3="-0.0002"/>
<atom elementType="C" id="a14" x3="1.1632" y3="-1.5909" z3="-0.0003"/>
<atom elementType="C" id="a15" x3="-3.1384" y3="-1.1037" z3="-0.0006"/>
<atom elementType="C" id="a16" x3="-4.5477" y3="-0.5670" z3="-0.0008"/>
<atom elementType="H" id="a17" x3="-0.7791" y3="-2.3795" z3="-0.0008"/>
<atom elementType="H" id="a18" x3="2.0416" y3="1.6937" z3="-0.0001"/>
<atom elementType="H" id="a19" x3="1.5769" y3="-2.5963" z3="-0.0002"/>
<atom elementType="H" id="a20" x3="-2.5796" y3="0.8651" z3="-0.0016"/>
<atom elementType="H" id="a21" x3="-4.7173" y3="0.0272" z3="0.9016"/>
<atom elementType="H" id="a22" x3="-5.2602" y3="-1.3965" z3="-0.0190"/>
<atom elementType="H" id="a23" x3="-4.7074" y3="0.0565" z3="-0.8850"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</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-9679.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=000069124.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000069124</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="23">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="23">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="23">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 14 15 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="23">15 7 7 8 8 9 15 20 10 13 10 11 12 14 17 13 18 14 19 16 21 22 23</array>
<array dataType="xsd:double" dictRef="cc:distance" size="23">1.2268 1.2532 1.2533 1.2549 1.2549 1.3985 1.3993 1.0138 1.4232 1.4197 1.395 1.3948 1.395 1.3948 1.0801 1.3949 1.0876 1.395 1.0872 1.508 1.0937 1.0936 1.0936</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">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="36">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 15 2 2 3 4 4 5 6 6 10 7 7 9 9 9 14 10 10 13 8 8 12 11 11 13 1 1 6 15 15 15 21 21 22</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="36">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="36">15 20 20 3 10 10 5 13 13 10 11 11 9 12 12 14 17 17 13 18 18 12 14 14 13 19 19 6 16 16 21 22 23 22 23 23</array>
<array dataType="xsd:double" dictRef="cc:angle" size="36">128.0249 116.8949 115.0802 122.2918 118.854 118.8541 122.0108 118.99 118.9992 121.21 118.7834 120.0065 121.1583 118.8469 119.9947 119.9996 124.8132 115.1872 119.9971 120.2572 119.7457 120.0275 119.9734 119.9992 120.003 118.0607 121.9363 127.5404 120.8041 111.6552 109.7651 109.81 109.8446 108.9522 109.554 108.8944</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">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="46">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="46">15 15 20 20 9 9 20 20 2 2 3 3 4 4 5 5 6 6 11 11 6 6 10 10 7 7 9 9 9 9 17 17 10 10 18 18 8 8 12 12 1 1 1 6 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="46">6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="46">9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="46">10 11 10 11 1 16 1 16 9 12 9 12 12 14 12 14 7 12 7 12 14 17 14 17 13 18 13 18 13 19 13 19 8 14 8 14 11 19 11 19 21 22 23 21 22 23</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="46">-179.9789 0.007 0.0446 -179.9695 0.176 179.9982 -179.8471 -0.0249 179.9448 0.0099 -0.0823 179.9827 179.9934 -0.0021 -0.0297 179.9747 0.0563 179.9904 -179.9294 0.0047 -179.9955 0.03 -0.0095 -179.9839 179.9357 -0.0508 0.0 -179.9865 0.0095 -179.9921 179.9863 -0.0153 -179.9956 0.0 -0.009 179.9866 179.9908 -0.0075 -0.0047 179.9969 118.5616 -1.1911 -120.9221 -61.2743 178.973 59.2421</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">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>
</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">115</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6105 NPrTT= 32235 LenC2= 5458 LenP2D= 18619.</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= 174 RedAO= T EigKep= 3.02D-04 NBF= 174</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 8 out of a maximum of 115</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="63">0.00660 0.01350 0.01384 0.01431 0.01552 0.01701 0.01711 0.01714 0.01920 0.01939 0.02018 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.07157 0.07397 0.09771 0.11651 0.14702 0.15987 0.16000 0.16001 0.16066 0.16119 0.21445 0.22187 0.23191 0.23508 0.24372 0.24675 0.24864 0.25000 0.25000 0.25187 0.25476 0.31251 0.33889 0.34338 0.34393 0.34673 0.35096 0.35310 0.35809 0.38146 0.38699 0.41700 0.43222 0.44820 0.45258 0.45874 0.46175 0.46403 0.48396 0.54121 0.62395 0.72664 0.81435 0.81831 0.91702 0.97209</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-1.46009687D-06.</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">0.00232211 0.00000607 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000451 0.00000277 0.00000277</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
<array dataType="xsd:double" dictRef="g:lastval" size="105">2.38149 2.42522 2.47644 2.44060 2.43865 2.63626 2.67644 1.96142 2.79064 2.79810 2.73232 2.70574 2.66568 2.64089 2.06166 2.64435 2.06492 2.67758 2.06589 2.87487 2.08914 2.07650 2.08885 2.24536 1.97299 2.06484 2.13049 2.07712 2.07558 2.17240 2.05144 2.05935 2.10609 2.13185 2.04524 2.14256 2.01900 2.12163 2.11644 2.05546 2.11128 2.07442 2.09838 2.11039 2.07662 2.08719 2.11938 2.08925 2.11341 2.08052 2.15718 2.15594 1.97006 1.93708 1.90121 1.93943 1.90247 1.87920 1.90386 -3.14148 0.00022 -0.00049 3.14121 0.00113 3.13720 -3.13983 -0.00376 -3.14136 0.00018 -0.00041 3.14112 3.14112 -0.00050 0.00039 -3.14122 -0.00001 -3.14155 3.14147 -0.00006 3.14158 0.00011 0.00009 -3.14138 -3.14154 0.00004 0.00000 3.14158 -0.00007 3.14156 3.14140 -0.00016 -3.14158 0.00003 0.00002 -3.14155 -3.14157 -0.00001 0.00000 3.14156 2.07357 -0.02114 -2.11904 -1.06251 3.12597 1.02807</array>
<array dataType="xsd:double" dictRef="cc:deriv" size="105">-0.00001 -0.00009 0.00048 -0.00008 -0.00003 -0.00006 -0.00009 -0.00003 -0.00036 -0.00001 -0.00004 -0.00014 0.00002 0.00002 0.00000 -0.00007 0.00007 0.00004 0.00001 0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00019 -0.00003 -0.00016 0.00002 -0.00003 0.00001 -0.00001 -0.00007 0.00008 0.00007 0.00001 -0.00008 0.00000 0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00005 -0.00004 0.00007 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 0.00009 -0.00009 0.00007 -0.00003 -0.00002 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00007 -0.00009 -0.00008 -0.00009</array>
<array dataType="xsd:double" dictRef="cc:delta.linear" size="105">-0.00023 0.00003 -0.00063 -0.00003 -0.00004 -0.00030 -0.00005 -0.00019 0.00012 -0.00023 -0.00028 -0.00025 -0.00054 -0.00015 0.00004 -0.00006 0.00004 -0.00014 -0.00007 -0.00025 -0.00013 0.00000 -0.00012 -0.00039 0.00032 0.00007 0.00035 -0.00058 0.00018 -0.00016 0.00008 0.00004 0.00000 0.00005 -0.00005 -0.00023 -0.00007 0.00030 -0.00004 -0.00026 0.00030 -0.00028 0.00007 0.00020 -0.00008 -0.00008 0.00016 -0.00009 0.00006 0.00003 -0.00010 0.00005 0.00006 -0.00025 0.00002 -0.00014 0.00011 0.00016 0.00011 -0.00001 -0.00006 0.00008 0.00004 -0.00109 0.00115 -0.00118 0.00105 -0.00004 -0.00004 0.00001 0.00001 0.00025 0.00025 -0.00026 -0.00026 -0.00003 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00110 0.00111 0.00105 -0.00113 -0.00112 -0.00118</array>
<array dataType="xsd:double" dictRef="cc:delta.quad" size="105">0.00034 -0.00027 0.00156 -0.00012 -0.00006 0.00046 -0.00007 0.00026 -0.00106 0.00030 0.00031 0.00017 0.00092 0.00025 -0.00012 -0.00007 0.00007 0.00024 0.00013 0.00045 0.00021 0.00007 0.00025 0.00103 -0.00094 -0.00009 -0.00011 0.00076 -0.00065 0.00022 -0.00020 -0.00001 -0.00009 -0.00019 0.00028 0.00084 -0.00005 -0.00079 0.00007 0.00061 -0.00067 0.00072 -0.00034 -0.00038 0.00014 0.00026 -0.00040 0.00012 -0.00028 0.00016 0.00047 -0.00020 -0.00025 0.00017 -0.00020 0.00051 -0.00010 -0.00024 -0.00015 0.00001 0.00006 0.00068 0.00073 -0.00266 0.00326 -0.00335 0.00256 -0.00136 -0.00121 0.00201 0.00216 0.00163 0.00167 -0.00164 -0.00160 0.00027 0.00011 0.00022 0.00006 -0.00012 -0.00013 -0.00007 -0.00008 -0.00018 -0.00012 -0.00004 0.00003 0.00005 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00001 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00247 0.00261 0.00261 -0.00344 -0.00330 -0.00330</array>
<array dataType="xsd:double" dictRef="cc:delta.total" size="105">0.00011 -0.00023 0.00093 -0.00015 -0.00010 0.00016 -0.00011 0.00008 -0.00095 0.00007 0.00004 -0.00008 0.00037 0.00010 -0.00009 -0.00013 0.00012 0.00010 0.00007 0.00019 0.00008 0.00006 0.00013 0.00063 -0.00061 -0.00002 0.00026 0.00019 -0.00045 0.00007 -0.00011 0.00004 -0.00009 -0.00014 0.00023 0.00061 -0.00012 -0.00049 0.00003 0.00035 -0.00038 0.00045 -0.00027 -0.00018 0.00005 0.00018 -0.00024 0.00002 -0.00021 0.00019 0.00036 -0.00016 -0.00020 -0.00008 -0.00018 0.00037 0.00001 -0.00008 -0.00004 0.00000 0.00001 0.00076 0.00077 -0.00374 0.00440 -0.00453 0.00361 -0.00139 -0.00125 0.00201 0.00216 0.00188 0.00191 -0.00190 -0.00186 0.00024 0.00009 0.00024 0.00008 -0.00010 -0.00013 -0.00009 -0.00012 -0.00019 -0.00012 -0.00004 0.00003 0.00006 0.00001 0.00009 0.00004 0.00005 0.00001 -0.00002 -0.00006 -0.00006 0.00000 -0.00002 0.00003 0.00357 0.00372 0.00366 -0.00457 -0.00442 -0.00448</array>
<array dataType="xsd:double" dictRef="cc:newval" size="105">2.38160 2.42499 2.47737 2.44044 2.43854 2.63642 2.67632 1.96150 2.78970 2.79817 2.73236 2.70566 2.66606 2.64100 2.06157 2.64422 2.06504 2.67767 2.06596 2.87506 2.08922 2.07656 2.08898 2.24599 1.97238 2.06482 2.13075 2.07731 2.07513 2.17247 2.05133 2.05938 2.10600 2.13172 2.04547 2.14317 2.01887 2.12114 2.11647 2.05581 2.11091 2.07487 2.09811 2.11021 2.07667 2.08737 2.11914 2.08928 2.11320 2.08071 2.15754 2.15578 1.96986 1.93700 1.90103 1.93980 1.90248 1.87912 1.90382 -3.14148 0.00023 0.00027 -3.14121 -0.00261 -3.14158 3.13882 -0.00014 3.14043 -0.00106 0.00160 -3.13990 -3.14019 0.00142 -0.00150 3.14010 0.00023 -3.14146 -3.14147 0.00002 3.14149 -0.00001 0.00000 -3.14150 3.14145 -0.00008 -0.00004 -3.14158 0.00000 3.14157 3.14150 -0.00012 -3.14153 0.00005 0.00000 3.14158 3.14156 -0.00001 -0.00002 -3.14159 2.07714 -0.01742 -2.11538 -1.06708 3.12155 1.02360</array>
</list>
</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">0.000482 0.000076 0.009850 0.002323</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">-3.001831e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 5 6 6 6 7 8 9 9 10 11 11 12 12 13 14 15 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="23">15 7 7 8 8 9 15 20 10 13 10 11 12 14 17 13 18 14 19 16 21 22 23</array>
<array dataType="xsd:double" dictRef="cc:distance" size="23">1.2602 1.2834 1.3105 1.2915 1.2905 1.395 1.4163 1.0379 1.4767 1.4807 1.4459 1.4318 1.4106 1.3975 1.091 1.3993 1.0927 1.4169 1.0932 1.5213 1.1055 1.0988 1.1054</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="36">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="36">9 9 15 2 2 3 4 4 5 6 6 10 7 7 9 9 9 14 10 10 13 8 8 12 11 11 13 1 1 6 15 15 15 21 21 22</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="36">6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="36">15 20 20 3 10 10 5 13 13 10 11 11 9 12 12 14 17 17 13 18 18 12 14 14 13 19 19 6 16 16 21 22 23 22 23 23</array>
<array dataType="xsd:double" dictRef="cc:angle" size="36">128.6494 113.044 118.3066 122.0681 119.0099 118.9219 124.4695 117.5386 117.9918 120.67 122.1462 117.1838 122.7598 115.6799 121.5603 121.2634 117.769 120.9676 118.8557 120.2281 120.9162 118.9815 119.5871 121.4314 119.7054 121.0896 119.205 123.5972 123.5261 112.8759 110.9865 108.9315 111.1213 109.0033 107.6701 109.0834</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="45">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="45">15 15 20 20 9 9 20 20 2 2 3 3 4 4 5 5 6 6 11 11 6 6 10 10 7 7 9 9 9 9 17 17 10 10 18 18 8 8 12 12 1 1 1 6 6</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="45">6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="45">9 9 9 9 15 15 15 15 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="45">10 11 10 11 1 16 1 16 9 12 9 12 12 14 12 14 7 12 7 12 14 17 14 17 13 18 13 18 13 19 13 19 8 14 8 14 11 19 11 19 21 22 23 21 22</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="45">-179.9935 0.0128 -0.0283 -180.022 0.0649 -180.2517 180.1012 -0.2153 180.0135 0.0104 -0.0238 -180.0268 -180.0271 -0.0284 0.0226 180.0213 -0.0008 -179.9976 -180.0068 -0.0035 179.9994 0.0064 0.0054 -179.9876 180.0031 0.0023 0.0 -180.0007 -0.0038 179.998 179.989 -0.0092 -179.9995 0.0018 0.0012 180.0026 180.0014 -0.0004 0.0 -180.0017 118.8066 -1.2114 -121.4119 -60.8772 179.1049</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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="-2.9263" y3="-2.3120" z3="0.0028">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.2268" y3="3.2479" z3="0.0016">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-1.7917" y3="2.3848" z3="-0.0001">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="3.8855" y3="-1.7525" z3="0.0005">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="4.1046" y3="0.4318" z3="-0.0002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-2.1930" y3="-0.0721" z3="-0.0009">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a7" x3="-0.5446" y3="2.2603" z3="0.0005">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a8" x3="3.3898" y3="-0.5996" z3="0.0002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-0.7988" y3="-0.1813" z3="-0.0008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="0.0150" y3="0.9517" z3="-0.0007">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.2247" y3="-1.4525" z3="-0.0005">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.4031" y3="0.8133" z3="-0.0004">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="1.9772" y3="-0.4580" z3="-0.0002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="1.1632" y3="-1.5909" z3="-0.0003">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-3.1384" y3="-1.1037" z3="-0.0006">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-4.5477" y3="-0.5670" z3="-0.0008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.7791" y3="-2.3795" z3="-0.0008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.0416" y3="1.6937" z3="-0.0001">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.5769" y3="-2.5963" z3="-0.0002">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-2.5796" y3="0.8651" z3="-0.0016">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</atom>
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</atom>
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</atom>
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<bondArray>
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<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
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</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l601.orbital.closedshell">
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<module cmlx:templateRef="l601.grossorbpop">
<array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
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<matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="174">1.13247 0.85921 0.97410 0.84416 1.33910 1.06829 0.99431 0.42549 0.20455 0.36531 1.13269 0.85885 0.98862 0.92552 1.19571 1.07930 1.03929 0.32727 0.27009 0.35111 1.13258 0.85898 0.97464 0.93118 0.90568 1.37198 1.07435 0.15462 0.44415 0.38956 1.13268 0.85887 0.98678 0.91967 1.30509 0.97282 1.04032 0.40114 0.21297 0.36012 1.13268 0.85887 0.98644 0.92129 1.22360 1.05382 1.04128 0.35777 0.25704 0.35950 1.15913 0.83104 0.82735 0.74700 0.96456 1.04538 1.12696 0.09603 0.17992 0.46713 1.15950 0.83052 0.89538 0.58741 0.96645 1.01860 0.99000 0.06359 0.15152 0.30011 1.15951 0.83051 0.89691 0.58348 1.02525 0.96420 0.98558 0.17124 0.05528 0.30554 1.17434 0.81390 0.77360 0.27343 0.84961 0.96811 0.78524 -0.06432 -0.09947 0.17154 1.17416 0.81387 0.75900 0.31243 0.94167 0.81688 0.89911 -0.13345 -0.06306 0.22800 1.17428 0.81402 0.75248 0.56093 0.94078 0.95181 0.76561 0.01221 0.07417 0.22293 1.17433 0.81394 0.75548 0.60861 0.93631 0.97325 0.72479 0.17936 0.17825 0.17732 1.17424 0.81396 0.76774 0.30384 0.80820 0.96199 0.86596 -0.07047 -0.31854 0.22265 1.17439 0.81393 0.75899 0.58570 0.94035 0.96474 0.71207 0.15061 0.14055 0.19913 1.17452 0.81412 0.79763 0.22163 0.91286 0.86124 0.72349 0.06430 0.06781 0.15188 1.17414 0.81426 0.72717 0.72075 0.87823 0.95085 0.93622 0.15578 0.24460 0.19840 0.50478 0.16117 0.49923 0.15807 0.50844 0.18874 0.47788 0.14074 0.50811 0.24439 0.50672 0.22131 0.50837 0.24566</matrix>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8841 -0.6403 -0.0064</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.9259</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.2160 -108.5304 -88.5591</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6578 0.0084 0.0110</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.1142 -8.4286 11.5428 -1.6578 0.0084 0.0110</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-145.4340 -27.8457 0.0624 29.4100 28.5440 -0.0278 7.9289 5.0450 -0.1113 -0.0567</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3830.7912 -1587.3349 -87.8957 53.1249 0.0515 -30.9773 0.0536 -0.2867 -0.0232 -973.3602 -587.4326 -242.1564 0.3279 0.2979 -7.7987</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="-2.945573" y3="-2.352064" z3="-0.002445">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.308917" y3="3.290997" z3="-0.00073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-1.81295" y3="2.486065" z3="-0.002888">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="3.972396" y3="-1.773897" z3="0.002516">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="4.169872" y3="0.502258" z3="0.002908">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-2.226199" y3="-0.104414" z3="-0.003023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a7" x3="-0.514787" y3="2.306849" z3="-0.00129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a8" x3="3.472027" y3="-0.583256" z3="0.00172">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-0.837594" y3="-0.23833" z3="-0.001834">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="0.015915" y3="0.92876" z3="-0.000964">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.195644" y3="-1.518171" z3="-0.001552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.421954" y3="0.815182" z3="0.000191">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="1.996407" y3="-0.460799" z3="0.000496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="1.197305" y3="-1.630874" z3="-0.000367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-3.212853" y3="-1.120506" z3="-0.003865">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-4.630416" y3="-0.56834" z3="0.001077">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.830625" y3="-2.405323" z3="-0.002411">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.046302" y3="1.711955" z3="0.000821">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.684482" y3="-2.609542" z3="-0.000122">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-2.538927" y3="0.885293" z3="-0.002713">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-4.814952" y3="0.040701" z3="0.905068">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-5.339857" y3="-1.40729" z3="-0.016098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-4.810301" y3="0.075147" z3="-0.879498">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.514280 0.000000 4.968936 2.269414 0.000000 6.942088 6.250939 7.184534 0.000000 7.666598 4.762778 6.303148 2.284705 0.000000 2.359964 4.237409 2.623234 6.419484 6.424780 0.000000 5.254920 1.283369 1.310476 6.065254 5.020218 2.956877 0.000000 6.656898 5.001511 6.111607 1.291508 1.290477 5.718312 4.924165 0.000000 2.985205 3.710881 2.893726 5.049157 5.061936 1.395048 2.565568 4.323404 0.000000 4.419753 2.380339 2.402073 4.791461 4.175796 2.468710 1.476744 3.772388 1.445883 0.000000 2.873584 4.835565 4.318517 4.175879 4.810393 2.474240 3.838311 3.784955 1.431815 2.456060 0.000000 5.395066 2.714500 3.640942 3.634294 2.765679 3.762271 2.444593 2.481619 2.493080 1.410619 2.839219 0.000000 5.291508 4.113830 4.816141 2.372501 2.377274 4.237620 3.737107 1.480693 2.842720 2.419343 2.433748 1.399330 0.000000 4.205182 5.001405 5.100082 2.778775 3.658745 3.748395 4.293824 2.504370 2.465764 2.819115 1.397501 2.456351 1.416913 0.000000 1.260229 5.644841 3.868732 7.214899 7.558970 1.416309 4.361918 6.706437 2.533791 3.824192 3.043303 5.022782 5.250869 4.439593 0.000000 2.453646 6.268293 4.155421 8.686872 8.865170 2.448572 5.020470 8.102457 3.807153 4.881568 4.535349 6.208487 6.627695 5.923792 1.521314 0.000000 2.115618 5.809184 4.989052 4.844350 5.784377 2.691061 4.722745 4.672554 2.167005 3.439875 1.090981 3.930111 3.431223 2.170777 2.706616 4.220537 0.000000 6.437008 2.347740 3.936126 3.982588 2.443956 4.642572 2.629273 2.701979 3.481447 2.176205 3.931926 1.092709 2.173327 3.448957 5.973405 7.055374 5.022818 0.000000 4.637209 6.058758 6.180393 2.435746 3.982521 4.644255 5.385878 2.702065 3.461722 3.911994 2.173929 3.434772 2.171266 1.093221 5.118705 6.636599 2.523385 4.336618 0.000000 3.262797 3.727952 1.757701 7.033395 6.719727 1.037940 2.473452 6.187748 2.038888 2.555213 3.356728 3.961502 4.730880 4.504502 2.115989 2.547036 3.707621 4.659153 5.481885 0.000000 3.169146 6.135057 3.976959 9.018029 9.041791 2.747240 4.944525 8.359389 4.088974 4.994679 4.958835 6.349615 6.889438 6.305649 2.177448 1.105525 4.762501 7.119519 7.077132 2.591851 0.000000 2.573982 7.347298 5.253329 9.319485 9.699571 3.375282 6.089035 8.850348 4.651564 5.843086 5.145429 7.117706 7.397087 6.541004 2.146285 1.098835 4.618380 8.017813 7.126501 3.619576 1.794645 0.000000 3.183990 6.109035 3.945261 9.018463 9.033524 2.734600 4.919673 8.355058 4.080560 4.979241 4.960294 6.337389 6.884250 6.306720 2.179027 1.105372 4.770727 7.104020 7.082589 2.565975 1.784904 1.795414 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8227914 0.3290480 0.2353999</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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6105 NPrTT= 32235 LenC2= 5426 LenP2D= 18422.</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= 174 RedAO= T EigKep= 3.23D-04 NBF= 174</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">-847.716050576429</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.790567755970</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074517179541</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-845.552625086434</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">2.237942669536</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.891287705193</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.338662618759</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.746262180913</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145025524280</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.205725288938</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.459463108025</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.234393570295</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028668281357</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.251402594683</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017009024388</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.252257810243</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000855215560</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254633378946</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002375568703</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254816070660</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182691714</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254822795463</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006724802</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254825145373</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002349911</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254912950242</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087804868</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254900104447</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012845795</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914069420</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013964973</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914749876</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000680456</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914862246</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112370</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914898078</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035831</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914904456</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006379</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914906166</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001710</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914906296</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.254914906347</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-848.254914906</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">8.459929689752e+02</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-4.140984122972e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.369075133615e+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">Keep J ints in memory in canonical form, NReq=118699385.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      111860 IEndB=      111860 NGot=  4160749568 MDV=  4044729784</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729784 LenY=  4044699067</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-1.92154779e+00 -2.51929330e-01 -2.52573317e-03</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018537685 -0.046525294 0.000029449</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.029875638 0.034877664 0.000066564</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.061457335 0.015243352 -0.000012135</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.011699484 -0.049843634 0.000033554</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022594726 0.046551812 0.000004194</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006479336 -0.015671822 -0.000106333</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.025751682 -0.003564457 -0.000089210</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005468543 0.002153655 -0.000048154</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.048111888 -0.013734425 0.000056910</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020560628 -0.007537648 0.000064819</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.028314864 -0.020521323 -0.000051534</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012751918 0.009037758 0.000002903</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.025082179 0.008757308 -0.000001003</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010389602 -0.013956243 0.000000930</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.020675652 0.026836455 0.000119939</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003706411 0.001221125 -0.000362980</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013126539 0.001085144 0.000022794</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001697288 0.003607035 0.000000961</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006305466 -0.001411226 0.000003158</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001379569 0.013749804 -0.000013993</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884744 0.006126792 0.004580403</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128697 -0.002884399 0.000067335</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003853781 0.006402568 -0.004368571</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.061457335</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017906923</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">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">-848.278002770292</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278391485628</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388715336</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278331725918</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059759710</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278396448658</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064722740</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278402152907</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005704249</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278404204754</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002051847</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459625216</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055420462</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278456136336</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003488881</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459836754</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003700418</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459871052</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034298</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459907855</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036803</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459919008</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011153</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459919628</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459919702</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278459919726</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-848.278459920</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">8.447110698480e+02</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-4.096568693327e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.347829311958e+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">Keep J ints in memory in canonical form, NReq=118699385.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      111860 IEndB=      111860 NGot=  4160749568 MDV=  4044729784</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729784 LenY=  4044699067</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">
<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="174">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</array>
<array dataType="xsd:string" dictRef="x:label" size="174">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</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.834571 -18.834326 -18.816673 -18.816388 -18.785161 -14.246842 -14.228311 -14.082236 -10.052171 -10.029529 -10.017138 -10.002132 -9.975832 -9.970031 -9.957272 -9.932277 -1.143414 -1.126400 -0.998999 -0.987168 -0.971430 -0.914408 -0.851398 -0.792036 -0.760519 -0.717170 -0.688030 -0.665582 -0.619369 -0.576693 -0.571415 -0.528454 -0.515450 -0.503065 -0.497692 -0.490477 -0.485922 -0.467819 -0.460797 -0.444700 -0.439834 -0.435175 -0.423297 -0.400541 -0.392328 -0.382972 -0.375287 -0.362015 -0.325518 -0.302388 -0.294630 -0.294452 -0.282559 -0.276369 -0.272085 -0.255799 -0.254725 -0.245911 -0.171478 -0.155971 -0.090302 -0.080564 -0.044447 0.013472 0.046420 0.051463 0.056729 0.077725 0.091707 0.106270 0.113373 0.123690 0.130716 0.131603 0.141973 0.152646 0.156832 0.163771 0.177372 0.192957 0.204151 0.213298 0.225682 0.229928 0.236326 0.244410 0.261474 0.262998 0.272343 0.283989 0.292101 0.302571 0.314073 0.317684 0.322715 0.336436 0.345678 0.351842 0.357220 0.362370 0.377924 0.390319 0.419106 0.449109 0.449237 0.463045 0.471705 0.478881 0.488405 0.510876 0.524049 0.528944 0.548232 0.559082 0.564575 0.572055 0.588384 0.601564 0.634837 0.644309 0.652207 0.662222 0.663951 0.675206 0.702134 0.722533 0.733593 0.737281 0.780637 0.805395 0.809870 0.833296 0.857717 0.882841 0.889417 0.905379 0.931210 0.950852 0.988634 1.025554 1.029813 1.045274 1.071505 1.074523 1.109358 1.172190 1.235522 1.249092 1.288534 1.324862 1.359395 1.404311 1.435021 1.534935 1.551782 1.644006 1.711060 1.760121 22.207935 22.369727 22.513288 22.534704 22.583425 22.598823 22.657109 22.718104 31.303923 31.333344 31.466052 41.420734 41.432777 41.498135 41.519649 41.549877</array>
<array dataType="xsd:double" dictRef="g:kineticener" size="174">29.116616 29.116466 29.116692 29.116739 29.117019 22.047058 22.046736 22.043472 15.958670 15.956486 15.953934 15.953828 15.952660 15.953868 15.953569 15.954609 2.486453 2.495695 2.474477 2.795137 2.815891 2.087631 1.708771 1.943090 1.753695 1.651134 2.055971 1.848838 1.664905 2.028065 1.761453 1.814124 2.425761 1.670904 1.728287 2.246546 1.708868 2.010780 2.104920 1.172144 2.149168 1.377708 1.590149 1.145855 1.767921 1.577095 1.505756 1.349360 1.697963 2.305050 2.409153 1.537842 2.383595 2.538730 2.450934 1.739123 2.589338 2.428836 2.473123 2.445873 1.910469 1.973350 2.092037 3.023080 1.769897 3.183690 2.013375 1.477793 1.997635 1.636485 1.963159 2.145231 2.078899 2.176912 1.564352 1.166058 1.951035 2.079685 2.726362 1.915422 2.476331 1.226224 1.970853 1.236586 2.357532 1.367718 1.504465 1.309173 1.624441 1.397174 2.145515 1.543733 2.057505 1.434807 1.449993 2.914511 1.997647 1.532986 2.226793 2.801009 2.241707 1.518456 2.226736 1.934062 1.826428 2.983341 2.709953 1.809208 2.517751 2.500073 2.741830 2.149376 2.498561 2.987772 2.047043 2.394054 2.333880 2.285409 2.582081 2.631867 2.472534 2.355821 2.621930 2.296879 2.350224 2.359818 2.456515 2.582689 2.389365 2.664476 2.285834 2.615086 2.518909 2.808140 2.781246 2.789957 2.733779 2.755864 2.897630 2.528766 2.916648 2.795269 2.890333 2.903794 3.007693 2.744330 2.701359 2.815611 3.207756 3.633846 3.655278 3.407581 3.872962 4.870871 4.835518 4.985900 5.346715 5.356323 57.412205 57.404769 57.413462 57.404677 57.387035 57.397088 57.400423 57.384216 80.066229 80.066952 80.072275 105.851079 105.851629 105.845983 105.838878 105.837229</array>
</module>
<scalar dataType="xsd:string" dictRef="g:totalkineticener">8.447110698480D+02</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT1186.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Sat Jun  3 14:32:31 2017</scalar>
</property>
<property>
<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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N N C C C C C C C C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="23">-0.206988 -0.168453 -0.237718 -0.190472 -0.192285 -0.444483 0.036921 0.022492 0.354018 0.251392 -0.269223 -0.521645 0.470425 -0.440462 0.210509 -0.800415 0.334049 0.342704 0.302826 0.381382 0.247496 0.271965 0.245967</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.24684 -14.22831 -14.08224 -10.05217 -10.02953 -10.01714 -10.00213 -9.97583 -9.97003 -9.95727 -9.93228 -1.14341 -1.12640 -0.99900 -0.98717 -0.97143 -0.91441 -0.85140 -0.79204 -0.76052 -0.71717 -0.68803 -0.66558 -0.61937 -0.57669 -0.57142 -0.52845 -0.51545 -0.50306 -0.49769 -0.49048 -0.48592 -0.46782 -0.46080 -0.44470 -0.43983 -0.43518 -0.42330 -0.40054 -0.39233 -0.38297 -0.37529 -0.36202 -0.32552 -0.30239 -0.29463 -0.29445 -0.28256 -0.27637 -0.27209 -0.25580 -0.25472 -0.24591</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.17148 -0.15597 -0.09030 -0.08056 -0.04445 0.01347 0.04642 0.05146 0.05673 0.07773 0.09171 0.10627 0.11337 0.12369 0.13072 0.13160 0.14197 0.15265 0.15683 0.16377 0.17737 0.19296 0.20415 0.21330 0.22568 0.22993 0.23633 0.24441 0.26147 0.26300 0.27234 0.28399 0.29210 0.30257 0.31407 0.31768 0.32271 0.33644 0.34568 0.35184 0.35722 0.36237 0.37792 0.39032 0.41911 0.44911 0.44924 0.46305 0.47171 0.47888 0.48841 0.51088 0.52405 0.52894 0.54823 0.55908 0.56458 0.57205 0.58838 0.60156 0.63484 0.64431 0.65221 0.66222 0.66395 0.67521 0.70213 0.72253 0.73359 0.73728 0.78064 0.80539 0.80987 0.83330 0.85772 0.88284 0.88942 0.90538 0.93121 0.95085 0.98863 1.02555 1.02981 1.04527 1.07151 1.07452 1.10936 1.17219 1.23552 1.24909 1.28853 1.32486 1.35940 1.40431 1.43502 1.53493 1.55178 1.64401 1.71106 1.76012 22.20793 22.36973 22.51329 22.53470 22.58343 22.59882 22.65711 22.71810 31.30392 31.33334 31.46605 41.42073 41.43278 41.49813 41.51965 41.54988</array>
<module cmlx:templateRef="l601.orbital.closedshell">
<array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:occupation" size="174">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</array>
<array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-18.83457 -18.83433 -18.81667 -18.81639 -18.78516 -14.24684 -14.22831 -14.08224 -10.05217 -10.02953 -10.01714 -10.00213 -9.97583 -9.97003 -9.95727 -9.93228 -1.14341 -1.12640 -0.99900 -0.98717 -0.97143 -0.91441 -0.85140 -0.79204 -0.76052 -0.71717 -0.68803 -0.66558 -0.61937 -0.57669 -0.57142 -0.52845 -0.51545 -0.50306 -0.49769 -0.49048 -0.48592 -0.46782 -0.46080 -0.44470 -0.43983 -0.43518 -0.42330 -0.40054 -0.39233 -0.38297 -0.37529 -0.36202 -0.32552 -0.30239 -0.29463 -0.29445 -0.28256 -0.27637 -0.27209 -0.25580 -0.25472 -0.24591 -0.17148 -0.15597 -0.09030 -0.08056 -0.04445 0.01347 0.04642 0.05146 0.05673 0.07773 0.09171 0.10627 0.11337 0.12369 0.13072 0.13160 0.14197 0.15265 0.15683 0.16377 0.17737 0.19296 0.20415 0.21330 0.22568 0.22993 0.23633 0.24441 0.26147 0.26300 0.27234 0.28399 0.29210 0.30257 0.31407 0.31768 0.32271 0.33644 0.34568 0.35184 0.35722 0.36237 0.37792 0.39032 0.41911 0.44911 0.44924 0.46305 0.47171 0.47888 0.48841 0.51088 0.52405 0.52894 0.54823 0.55908 0.56458 0.57205 0.58838 0.60156 0.63484 0.64431 0.65221 0.66222 0.66395 0.67521 0.70213 0.72253 0.73359 0.73728 0.78064 0.80539 0.80987 0.83330 0.85772 0.88284 0.88942 0.90538 0.93121 0.95085 0.98863 1.02555 1.02981 1.04527 1.07151 1.07452 1.10936 1.17219 1.23552 1.24909 1.28853 1.32486 1.35940 1.40431 1.43502 1.53493 1.55178 1.64401 1.71106 1.76012 22.20793 22.36973 22.51329 22.53470 22.58343 22.59882 22.65711 22.71810 31.30392 31.33334 31.46605 41.42073 41.43278 41.49813 41.51965 41.54988</array>
<matrix cols="174" dataType="xsd:double" dictRef="g:orbitalcoeff" rows="174">0.00001 0.00000 0.00000 0.00000 0.58055 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00001 -0.10448 0.02571 0.00007 0.05290 -0.01761 -0.01077 -0.01402 0.02659 -0.00096 0.00100 -0.01930 -0.00891 -0.01794 -0.01606 0.00415 0.00001 -0.00599 0.01470 0.00001 0.03456 -0.01076 -0.00003 -0.00591 -0.01660 -0.01402 -0.00005 0.03638 0.03110 0.01294 -0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00129 0.00000 0.00045 0.00174 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00334 -0.00479 0.00612 0.00004 -0.01718 0.01307 -0.00130 -0.02328 -0.00029 0.00423 0.01625 -0.02385 -0.00129 -0.01870 -0.01743 0.00885 0.01747 -0.00828 0.00017 -0.00568 0.00021 -0.01388 -0.02504 0.00622 0.00009 -0.01907 0.00001 0.00345 -0.00230 0.00708 0.00012 0.00843 -0.00013 0.00350 0.00005 -0.00014 0.00357 -0.00950 0.00008 -0.00071 -0.00228 -0.00133 -0.02229 0.01711 -0.00022 0.01943 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<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
</list>
</module>
<array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
<module cmlx:templateRef="l601.grossorbpop">
<array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="x:label" size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
<matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="174">1.13253 0.85916 0.97635 0.86172 1.32763 1.05290 0.99397 0.43223 0.22106 0.37391 1.13277 0.85879 0.99436 0.93347 1.16494 1.08033 1.03820 0.32383 0.28502 0.35791 1.13272 0.85889 0.98340 0.94332 0.86953 1.35341 1.07580 0.17323 0.45376 0.40310 1.13277 0.85881 0.99275 0.92913 1.30488 0.94060 1.03768 0.41235 0.21892 0.36914 1.13277 0.85881 0.99288 0.92974 1.23352 1.01104 1.03874 0.37445 0.25550 0.36762 1.15916 0.83104 0.82636 0.76050 0.95958 1.03904 1.11998 0.08712 0.18870 0.46168 1.15966 0.83048 0.89274 0.65186 0.94428 0.99414 0.96893 0.06532 0.15171 0.31020 1.15966 0.83047 0.89414 0.64461 1.00167 0.94441 0.96528 0.17705 0.05160 0.31243 1.17441 0.81398 0.77037 0.32132 0.84294 0.94353 0.77455 -0.07651 -0.10461 0.17895 1.17430 0.81391 0.75501 0.40181 0.92336 0.78273 0.88552 -0.11867 -0.08277 0.23956 1.17434 0.81404 0.75275 0.57327 0.93548 0.93402 0.76093 0.02114 0.07963 0.22792 1.17435 0.81396 0.75560 0.61498 0.92630 0.97123 0.72588 0.17507 0.15600 0.18490 1.17435 0.81398 0.76526 0.36553 0.78096 0.95269 0.85411 -0.07901 -0.30963 0.22757 1.17441 0.81397 0.75889 0.58963 0.93405 0.95566 0.71476 0.12652 0.12587 0.20196 1.17462 0.81412 0.79905 0.25083 0.89975 0.84332 0.71319 0.06247 0.05633 0.15756 1.17417 0.81431 0.72524 0.72938 0.86748 0.94655 0.93282 0.14993 0.23782 0.20394 0.49984 0.16913 0.49561 0.16585 0.50418 0.19818 0.46616 0.16868 0.50260 0.24651 0.50418 0.22481 0.50287 0.24741</matrix>
</module>
</module>
</property>
<property>
<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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N N C C C C C C C C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="23">-0.231475 -0.169615 -0.247153 -0.197031 -0.195066 -0.433155 0.030681 0.018685 0.361069 0.225230 -0.273527 -0.498260 0.454196 -0.395707 0.228768 -0.781634 0.331029 0.338542 0.297640 0.365159 0.250891 0.271019 0.249716</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">-2.02520110e+00 -2.94145072e-01 1.19169340e-03</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1475 -0.7476 0.0030</array>
<scalar dataType="xsd:double" dictRef="x:dipole">5.2016</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0592 -109.3097 -89.4911</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7425 -0.0482 0.0031</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1059 -9.3564 10.4622 -1.7425 -0.0482 0.0031</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-161.8862 -28.0319 0.2179 30.6846 27.1954 0.0601 6.9373 5.0874 0.0389 0.0161</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3904.3750 -1653.0621 -89.6221 44.0422 -1.6844 -41.2007 0.1805 -1.1488 0.0437 -1008.5505 -611.9190 -253.3162 0.1155 -0.2175 -10.2918</array>
</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-848.2784599</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.09E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.503E-4</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.8221861,-6.9562289,7.7784151,-1.2955071,-0.0358359,0.0022817</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N3O5)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-2.0252011 -0.2941451 0.0011917</array>
<array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-2.94557256" y3="-2.35206413" z3="-0.00244474">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">0.000010879 0.000012440 -0.000197900</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000006963 -0.000129720 0.000024779</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">-0.000497574 -0.000072615 0.000034960</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000049444 0.000068347 -0.000038763</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000021443 -0.000023411 -0.000038836</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">-0.000046528 -0.000070349 -0.000113394</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000676616 -0.000108261 -0.000076210</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">0.000066466 -0.000006043 0.000110340</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">0.000158879 -0.000075214 -0.000021466</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">-0.000294936 0.000403576 0.000025811</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">-0.000151089 0.000106656 -0.000007439</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">-0.000022229 -0.000214025 0.000001761</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.12" size="3">0.000037002 0.000072912 -0.000026894</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.13" size="3">0.000022110 -0.000004885 -0.000005915</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">0.000101320 -0.000013105 0.000542346</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.15" size="3">-0.000033690 0.000062981 -0.000176123</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.16" size="3">0.000013461 -0.000008847 0.000008165</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.17" size="3">0.000022019 0.000064680 0.000000155</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.18" size="3">-0.000023603 -0.000024600 -0.000000076</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">0.000029051 -0.000017913 -0.000033652</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">0.000030081 -0.000006832 0.000009949</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.21" size="3">0.000000088 -0.000039304 -0.000010453</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.22" size="3">-0.000034400 0.000023532 -0.000011146</array>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.30891666" y3="3.29099713" z3="-0.00073005"/>
<atom elementType="O" id="a3" x3="-1.81295005" y3="2.48606515" z3="-0.00288801"/>
<atom elementType="O" id="a4" x3="3.9723959" y3="-1.7738969" z3="0.00251597"/>
<atom elementType="O" id="a5" x3="4.16987164" y3="0.50225823" z3="0.00290812"/>
<atom elementType="N" id="a6" x3="-2.22619878" y3="-0.10441431" z3="-0.00302279"/>
<atom elementType="N" id="a7" x3="-0.51478699" y3="2.3068487" z3="-0.00128978"/>
<atom elementType="N" id="a8" x3="3.47202718" y3="-0.58325647" z3="0.00171997"/>
<atom elementType="C" id="a9" x3="-0.83759356" y3="-0.23832993" z3="-0.00183378"/>
<atom elementType="C" id="a10" x3="0.01591539" y3="0.92875979" z3="-0.00096431"/>
<atom elementType="C" id="a11" x3="-0.19564385" y3="-1.51817147" z3="-0.00155151"/>
<atom elementType="C" id="a12" x3="1.42195362" y3="0.81518239" z3="0.00019132"/>
<atom elementType="C" id="a13" x3="1.9964069" y3="-0.46079879" z3="0.00049626"/>
<atom elementType="C" id="a14" x3="1.19730505" y3="-1.63087427" z3="-0.00036693"/>
<atom elementType="C" id="a15" x3="-3.21285315" y3="-1.12050603" z3="-0.00386486"/>
<atom elementType="C" id="a16" x3="-4.63041591" y3="-0.56834039" z3="0.0010769"/>
<atom elementType="H" id="a17" x3="-0.83062474" y3="-2.40532328" z3="-0.00241091"/>
<atom elementType="H" id="a18" x3="2.04630191" y3="1.71195519" z3="0.00082105"/>
<atom elementType="H" id="a19" x3="1.6844823" y3="-2.60954223" z3="-0.00012153"/>
<atom elementType="H" id="a20" x3="-2.53892702" y3="0.88529316" z3="-0.00271296"/>
<atom elementType="H" id="a21" x3="-4.8149517" y3="0.04070131" z3="0.90506811"/>
<atom elementType="H" id="a22" x3="-5.33985721" y3="-1.40729023" z3="-0.01609785"/>
<atom elementType="H" id="a23" x3="-4.81030101" y3="0.07514739" z3="-0.87949768"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</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-KIMIK2124</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000069124</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">3-Jun-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">63</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7N3O5)]</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">#pfreq=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>
<atom elementType="O" id="a1" x3="-2.94557" y3="-2.35206" z3="-0.00245"/>
<atom elementType="O" id="a2" x3="0.30892" y3="3.2910" z3="-0.00073"/>
<atom elementType="O" id="a3" x3="-1.81295" y3="2.48606" z3="-0.00289"/>
<atom elementType="O" id="a4" x3="3.9724" y3="-1.7739" z3="0.00252"/>
<atom elementType="O" id="a5" x3="4.16987" y3="0.50226" z3="0.00291"/>
<atom elementType="N" id="a6" x3="-2.2262" y3="-0.10441" z3="-0.00302"/>
<atom elementType="N" id="a7" x3="-0.51479" y3="2.30685" z3="-0.00129"/>
<atom elementType="N" id="a8" x3="3.47203" y3="-0.58326" z3="0.00172"/>
<atom elementType="C" id="a9" x3="-0.83759" y3="-0.23833" z3="-0.00183"/>
<atom elementType="C" id="a10" x3="0.01592" y3="0.92876" z3="-0.00096"/>
<atom elementType="C" id="a11" x3="-0.19564" y3="-1.51817" z3="-0.00155"/>
<atom elementType="C" id="a12" x3="1.42195" y3="0.81518" z3="0.00019"/>
<atom elementType="C" id="a13" x3="1.99641" y3="-0.4608" z3="0.0005"/>
<atom elementType="C" id="a14" x3="1.19731" y3="-1.63087" z3="-0.00037"/>
<atom elementType="C" id="a15" x3="-3.21285" y3="-1.12051" z3="-0.00387"/>
<atom elementType="C" id="a16" x3="-4.63042" y3="-0.56834" z3="0.00108"/>
<atom elementType="H" id="a17" x3="-0.83063" y3="-2.40532" z3="-0.00241"/>
<atom elementType="H" id="a18" x3="2.0463" y3="1.71196" z3="0.00082"/>
<atom elementType="H" id="a19" x3="1.68448" y3="-2.60954" z3="-0.00012"/>
<atom elementType="H" id="a20" x3="-2.53893" y3="0.88529" z3="-0.00271"/>
<atom elementType="H" id="a21" x3="-4.81495" y3="0.0407" z3="0.90507"/>
<atom elementType="H" id="a22" x3="-5.33986" y3="-1.40729" z3="-0.0161"/>
<atom elementType="H" id="a23" x3="-4.8103" y3="0.07515" z3="-0.8795"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</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-10601.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=000069124-Freq.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000069124</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="23">16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="23">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="23">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="23">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">0.000678 0.000151 0.025380 0.005634</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">NO YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.977382e-06</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">1055.7498574912</scalar>
<module cmlx:templateRef="symaddnuc">
<scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">58</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">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="O" id="a1" x3="-2.945573" y3="-2.352064" z3="-0.002445">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.308917" y3="3.290997" z3="-0.00073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-1.81295" y3="2.486065" z3="-0.002888">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="3.972396" y3="-1.773897" z3="0.002516">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="4.169872" y3="0.502258" z3="0.002908">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-2.226199" y3="-0.104414" z3="-0.003023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a7" x3="-0.514787" y3="2.306849" z3="-0.00129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a8" x3="3.472027" y3="-0.583256" z3="0.00172">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-0.837594" y3="-0.23833" z3="-0.001834">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="0.015915" y3="0.92876" z3="-0.000964">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.195644" y3="-1.518171" z3="-0.001552">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.421954" y3="0.815182" z3="0.000191">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="1.996407" y3="-0.460799" z3="0.000496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="1.197305" y3="-1.630874" z3="-0.000367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-3.212853" y3="-1.120506" z3="-0.003865">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-4.630416" y3="-0.56834" z3="0.001077">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.830625" y3="-2.405323" z3="-0.002411">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.046302" y3="1.711955" z3="0.000821">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.684482" y3="-2.609542" z3="-0.000122">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-2.538927" y3="0.885293" z3="-0.002713">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-4.814952" y3="0.040701" z3="0.905068">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-5.339857" y3="-1.40729" z3="-0.016098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-4.810301" y3="0.075147" z3="-0.879498">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.514280 0.000000 4.968936 2.269414 0.000000 6.942089 6.250939 7.184534 0.000000 7.666599 4.762778 6.303149 2.284705 0.000000 2.359964 4.237409 2.623234 6.419485 6.424781 0.000000 5.254921 1.283369 1.310476 6.065255 5.020219 2.956877 0.000000 6.656898 5.001510 6.111607 1.291509 1.290477 5.718312 4.924165 0.000000 2.985205 3.710881 2.893726 5.049157 5.061937 1.395048 2.565568 4.323404 0.000000 4.419753 2.380339 2.402072 4.791462 4.175797 2.468710 1.476744 3.772388 1.445883 0.000000 2.873584 4.835564 4.318517 4.175880 4.810393 2.474240 3.838311 3.784955 1.431815 2.456060 0.000000 5.395067 2.714500 3.640943 3.634294 2.765679 3.762272 2.444594 2.481619 2.493080 1.410619 2.839219 0.000000 5.291508 4.113830 4.816142 2.372501 2.377275 4.237620 3.737108 1.480693 2.842720 2.419344 2.433748 1.399330 0.000000 4.205182 5.001405 5.100081 2.778776 3.658745 3.748395 4.293824 2.504370 2.465765 2.819115 1.397501 2.456350 1.416912 0.000000 1.260228 5.644841 3.868732 7.214899 7.558971 1.416309 4.361918 6.706436 2.533790 3.824192 3.043303 5.022782 5.250869 4.439592 0.000000 2.453646 6.268293 4.155421 8.686872 8.865171 2.448572 5.020470 8.102457 3.807153 4.881568 4.535349 6.208487 6.627696 5.923792 1.521314 0.000000 2.115618 5.809184 4.989052 4.844351 5.784378 2.691061 4.722745 4.672554 2.167004 3.439875 1.090981 3.930111 3.431223 2.170778 2.706615 4.220537 0.000000 6.437008 2.347740 3.936126 3.982588 2.443956 4.642572 2.629274 2.701978 3.481447 2.176205 3.931926 1.092709 2.173327 3.448957 5.973405 7.055374 5.022818 0.000000 4.637209 6.058757 6.180392 2.435746 3.982521 4.644255 5.385878 2.702065 3.461722 3.911994 2.173929 3.434772 2.171266 1.093221 5.118704 6.636599 2.523385 4.336617 0.000000 3.262797 3.727953 1.757701 7.033395 6.719727 1.037940 2.473452 6.187748 2.038888 2.555212 3.356727 3.961503 4.730880 4.504501 2.115988 2.547035 3.707620 4.659153 5.481885 0.000000 3.169145 6.135057 3.976959 9.018029 9.041791 2.747240 4.944525 8.359389 4.088974 4.994679 4.958835 6.349616 6.889439 6.305649 2.177449 1.105524 4.762501 7.119520 7.077132 2.591851 0.000000 2.573981 7.347298 5.253329 9.319485 9.699571 3.375281 6.089035 8.850347 4.651564 5.843086 5.145428 7.117706 7.397087 6.541003 2.146285 1.098835 4.618380 8.017813 7.126500 3.619575 1.794645 0.000000 3.183989 6.109036 3.945261 9.018463 9.033525 2.734599 4.919673 8.355058 4.080559 4.979241 4.960293 6.337390 6.884250 6.306719 2.179027 1.105372 4.770727 7.104020 7.082589 2.565975 1.784904 1.795413 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C8H7N3O5</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="-2.913722" y3="-2.351859" z3="-0.000862">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.376146" y3="3.270651" z3="0.000079">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a3" x3="-1.750736" y3="2.479061" z3="-0.001159">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a4" x3="4.007743" y3="-1.817152" z3="0.000803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a5" x3="4.219511" y3="0.457718" z3="0.001428">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a6" x3="-2.180246" y3="-0.108771" z3="-0.001466">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a7" x3="-0.453723" y3="2.291696" z3="-0.000221">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a8" x3="3.514861" y3="-0.623392" z3="0.000424">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-0.792509" y3="-0.251406" z3="-0.000975">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="0.068313" y3="0.910301" z3="-0.000353">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-0.15861" y3="-1.535253" z3="-0.001192">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="1.473611" y3="0.787894" z3="0.000098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="2.040039" y3="-0.49167" z3="-0.000062">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="1.233604" y3="-1.656703" z3="-0.000703">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="-3.173263" y3="-1.118646" z3="-0.001973">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-4.587327" y3="-0.557589" z3="0.003741">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-0.799151" y3="-2.4184" z3="-0.001869">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.10358" y3="1.680728" z3="0.000553">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.714625" y3="-2.638411" z3="-0.000838">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-2.486752" y3="0.882881" z3="-0.00086">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-4.767594" y3="0.052466" z3="0.90791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-5.302032" y3="-1.392064" z3="-0.013209">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-4.763597" y3="0.087145" z3="-0.876653">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<formula concise="C 8 H 7 N 3 O 5"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8227915 0.3290479 0.2353999</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= 6105 NPrTT= 32235 LenC2= 5426 LenP2D= 18422.</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= 174 RedAO= T EigKep= 3.23D-04 NBF= 174</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">-847.701261219864</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.775814413762</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074553193899</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-845.560615633757</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">2.215198780006</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.806091833575</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.245476199818</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-847.537295539593</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268796293981</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.251668002874</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.714372463281</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.261464559376</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009796556502</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.269314552290</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007849992915</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.277144247749</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007829695459</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278324334338</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001180086589</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278384006959</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059672621</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278390281157</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006274197</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278456379531</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066098374</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278443744761</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012634770</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278457497840</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013753079</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458157263</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000659423</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458328428</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171165</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458354907</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026479</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458362100</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007193</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458362275</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458362827</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000552</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458362841</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-848.278458362830</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-848.278458363</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">8.447110872327e+02</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-4.096568735812e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">1.347829332726e+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">Keep J ints in memory in canonical form, NReq=118699669.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">IVT=      112144 IEndB=      112144 NGot=  4160749568 MDV=  4044729500</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729500 LenY=  4044698783</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    23.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 4160749160 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="9">Keep J ints in memory in canonical form, NReq=118594568.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 8.45D+02 2.15D+01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 7.07D+02 8.36D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 1.74D+00 1.68D-01.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 1.88D-03 4.75D-03.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 5.23D-07 7.39D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 6.49D-11 1.05D-06.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 2.96D-14 2.90D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 362 with 72 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 147.05 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">224.831 1.325 163.444 -0.012 0.026 52.877</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">496.015 27.749 459.066 0.092 0.093 78.816</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">PT798.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Sat Jun  3 14:34:46 2017</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
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</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N N C C C C C C C C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="23">-0.231478 -0.169617 -0.247153 -0.197034 -0.195068 -0.433165 0.030683 0.018687 0.361103 0.225210 -0.273538 -0.498256 0.454202 -0.395719 0.228779 -0.781639 0.331029 0.338542 0.297642 0.365161 0.250892 0.271020 0.249716</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>
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<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O O N N N C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="16">-0.231478 -0.169617 -0.247153 -0.197034 -0.195068 -0.068004 0.030683 0.018687 0.361103 0.225210 0.057490 -0.159714 0.454202 -0.098077 0.228779 -0.010011</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
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</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
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</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="63">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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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.30" size="3">0.000070035 -0.000011426 0.000110189</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.31" size="3">0.000153493 -0.000075974 -0.000021490</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.32" size="3">-0.000295050 0.000404413 0.000025993</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.33" size="3">-0.000136302 0.000102595 -0.000007137</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.34" size="3">-0.000032651 -0.000213642 0.000001661</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.35" size="3">0.000035326 0.000079258 -0.000026855</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.36" size="3">0.000027705 -0.000005511 -0.000006168</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.37" size="3">0.000093721 -0.000017530 0.000542734</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.38" size="3">-0.000034880 0.000065554 -0.000176089</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.39" size="3">0.000016659 -0.000008615 0.000007696</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.40" size="3">0.000023610 0.000062747 0.000000279</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.41" size="3">-0.000027352 -0.000026943 -0.000000126</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.42" size="3">0.000030268 -0.000014311 -0.000034610</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.43" size="3">0.000032585 -0.000007163 0.000008642</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.44" size="3">-0.000000506 -0.000039142 -0.000010267</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.45" size="3">-0.000032064 0.000023494 -0.000010096</array>
</property>
</atom>
<atom elementType="O" id="a2" x3="0.308917" y3="3.290997" z3="-0.00073"/>
<atom elementType="O" id="a3" x3="-1.81295" y3="2.486065" z3="-0.002888"/>
<atom elementType="O" id="a4" x3="3.972396" y3="-1.773897" z3="0.002516"/>
<atom elementType="O" id="a5" x3="4.169872" y3="0.502258" z3="0.002908"/>
<atom elementType="N" id="a6" x3="-2.226199" y3="-0.104414" z3="-0.003023"/>
<atom elementType="N" id="a7" x3="-0.514787" y3="2.306849" z3="-0.00129"/>
<atom elementType="N" id="a8" x3="3.472027" y3="-0.583256" z3="0.00172"/>
<atom elementType="C" id="a9" x3="-0.837594" y3="-0.23833" z3="-0.001834"/>
<atom elementType="C" id="a10" x3="0.015915" y3="0.92876" z3="-0.000964"/>
<atom elementType="C" id="a11" x3="-0.195644" y3="-1.518171" z3="-0.001552"/>
<atom elementType="C" id="a12" x3="1.421954" y3="0.815182" z3="0.000191"/>
<atom elementType="C" id="a13" x3="1.996407" y3="-0.460799" z3="0.000496"/>
<atom elementType="C" id="a14" x3="1.197305" y3="-1.630874" z3="-0.000367"/>
<atom elementType="C" id="a15" x3="-3.212853" y3="-1.120506" z3="-0.003865"/>
<atom elementType="C" id="a16" x3="-4.630416" y3="-0.56834" z3="0.001077"/>
<atom elementType="H" id="a17" x3="-0.830625" y3="-2.405323" z3="-0.002411"/>
<atom elementType="H" id="a18" x3="2.046302" y3="1.711955" z3="0.000821"/>
<atom elementType="H" id="a19" x3="1.684482" y3="-2.609542" z3="-0.000122"/>
<atom elementType="H" id="a20" x3="-2.538927" y3="0.885293" z3="-0.002713"/>
<atom elementType="H" id="a21" x3="-4.814952" y3="0.040701" z3="0.905068"/>
<atom elementType="H" id="a22" x3="-5.339857" y3="-1.40729" z3="-0.016098"/>
<atom elementType="H" id="a23" x3="-4.810301" y3="0.075147" z3="-0.879498"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a15" order="S"/>
<bond atomRefs2="a2 a7" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a5 a8" order="S"/>
<bond atomRefs2="a6 a15" order="S"/>
<bond atomRefs2="a6 a9" order="S"/>
<bond atomRefs2="a6 a20" order="S"/>
<bond atomRefs2="a7 a10" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a9 a10" order="S"/>
<bond atomRefs2="a9 a11" order="S"/>
<bond atomRefs2="a10 a12" order="S"/>
<bond atomRefs2="a11 a14" order="S"/>
<bond atomRefs2="a11 a17" order="S"/>
<bond atomRefs2="a12 a13" order="S"/>
<bond atomRefs2="a12 a18" order="S"/>
<bond atomRefs2="a13 a14" order="S"/>
<bond atomRefs2="a14 a19" order="S"/>
<bond atomRefs2="a15 a16" order="S"/>
<bond atomRefs2="a16 a21" order="S"/>
<bond atomRefs2="a16 a23" order="S"/>
<bond atomRefs2="a16 a22" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">218.1026999999999</scalar>
</property>
</molecule>
</module>
</module>
</module>
</module>
