<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="S"
                        id="a1"
                        x3="-3.7257"
                        y3="-1.2355"
                        z3="1.3948"/>
                  <atom elementType="P" id="a2" x3="3.8416" y3="0.2130" z3="0.2256"/>
                  <atom elementType="P" id="a3" x3="1.9605" y3="2.4683" z3="0.0246"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.2717"
                        y3="2.2338"
                        z3="1.9393"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7174"
                        y3="-1.5107"
                        z3="0.7942"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.8302"
                        y3="-4.2649"
                        z3="1.3534"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.1321"
                        y3="-4.8581"
                        z3="-0.4438"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.5370"
                        y3="-1.3250"
                        z3="0.6255"/>
                  <atom elementType="O" id="a9" x3="2.3908" y3="0.9233" z3="0.2105"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.5459"
                        y3="0.8383"
                        z3="1.5411"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.6267"
                        y3="0.3913"
                        z3="-1.0413"/>
                  <atom elementType="O"
                        id="a12"
                        x3="0.4162"
                        y3="2.4859"
                        z3="0.4988"/>
                  <atom elementType="O"
                        id="a13"
                        x3="1.8644"
                        y3="2.6532"
                        z3="-1.5784"/>
                  <atom elementType="O"
                        id="a14"
                        x3="2.8391"
                        y3="3.4648"
                        z3="0.7218"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.2591"
                        y3="3.4801"
                        z3="2.8212"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.8276"
                        y3="2.5885"
                        z3="1.6842"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-0.0110"
                        y3="0.8789"
                        z3="2.5285"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-1.4374"
                        y3="-1.0033"
                        z3="-0.0623"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-3.1359"
                        y3="0.2305"
                        z3="-0.8127"/>
                  <atom elementType="N"
                        id="a20"
                        x3="0.2608"
                        y3="-0.4122"
                        z3="-1.6953"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-0.6009"
                        y3="1.1780"
                        z3="-3.3339"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-2.8471"
                        y3="2.0007"
                        z3="-3.2681"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-5.4100"
                        y3="1.0540"
                        z3="1.6930"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.6912"
                        y3="-3.3751"
                        z3="0.2470"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.6673"
                        y3="-3.5257"
                        z3="-0.4116"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.6623"
                        y3="-1.9342"
                        z3="0.7597"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.5444"
                        y3="-2.6346"
                        z3="0.4506"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.7984"
                        y3="-2.1529"
                        z3="-0.2567"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.9683"
                        y3="-0.3432"
                        z3="-1.1619"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.7436"
                        y3="-0.6267"
                        z3="0.1067"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.0361"
                        y3="0.4166"
                        z3="-1.6121"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.8196"
                        y3="1.1985"
                        z3="-2.7423"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.3495"
                        y3="0.3856"
                        z3="-2.7818"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.7324"
                        y3="0.1189"
                        z3="1.5815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.5112"
                        y3="-3.5918"
                        z3="-0.4452"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.6146"
                        y3="-3.1461"
                        z3="-1.4387"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.0264"
                        y3="-1.8521"
                        z3="1.7884"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.8250"
                        y3="-3.1331"
                        z3="1.3874"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.5584"
                        y3="-1.5969"
                        z3="-1.1676"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.4358"
                        y3="-2.9972"
                        z3="-0.5360"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.6984"
                        y3="-4.0928"
                        z3="1.7564"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.0190"
                        y3="-4.8528"
                        z3="-0.8417"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.3113"
                        y3="0.3891"
                        z3="-3.2834"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.7572"
                        y3="2.0183"
                        z3="-2.8281"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.6649"
                        y3="2.5603"
                        z3="-4.0900"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.9342"
                        y3="1.7375"
                        z3="1.4884"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.6949"
                        y3="3.5473"
                        z3="-1.9443"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.0516"
                        y3="3.5061"
                        z3="3.7795"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.4752"
                        y3="2.4294"
                        z3="2.4035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">549.1363830000001</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>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </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-4310.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=000132196.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000132196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 13 15 16 18 18 18 19 19 20 20 21 21 22 22 22 23 24 24 24 25 25 26 27 27 28 28 29 31 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">30 34 8 9 10 11 9 12 13 14 12 15 16 17 26 27 24 41 25 42 28 46 47 48 49 26 29 30 30 31 29 33 32 33 32 44 45 34 25 26 35 27 36 37 28 38 39 40 31 32 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7304 1.6979 1.6181 1.6154 1.6179 1.5011 1.6145 1.6156 1.6165 1.5003 1.6161 1.6164 1.6161 1.5003 1.4436 1.4371 1.4266 0.9725 1.4115 0.9721 1.4175 0.9809 0.9808 0.9809 0.9809 1.4639 1.3656 1.3699 1.3168 1.3723 1.3416 1.3509 1.3549 1.355 1.4056 1.011 1.0109 1.1602 1.5172 1.5297 1.0948 1.5188 1.0963 1.0943 1.5182 1.0976 1.0938 1.0941 1.3857 1.3913 1.0847</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">30 8 8 8 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 26 24 25 2 2 2 3 3 4 4 26 26 29 30 29 32 32 32 44 6 6 6 25 25 26 7 7 7 24 24 27 5 5 5 18 18 24 5 5 5 25 25 28 8 8 8 27 27 39 18 18 20 1 1 18 19 19 29 21 21 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 12 13 15 16 18 18 18 19 20 21 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">34 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 27 41 42 28 3 46 4 47 48 49 29 30 30 31 33 33 44 45 45 25 26 35 26 35 35 24 27 36 27 36 36 18 24 37 24 37 37 25 28 38 28 38 38 27 39 40 39 40 40 20 31 31 18 19 19 29 32 32 22 31 31 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">97.9157 104.5478 104.3805 114.8317 103.2158 114.1804 114.3719 103.3788 103.856 115.2138 103.4736 114.5909 114.813 103.0768 103.5837 114.6429 103.4767 115.1496 115.309 108.3517 107.3366 107.7358 119.9629 131.391 118.8785 131.8209 118.9785 118.9481 118.966 125.2838 127.619 107.0971 104.847 110.4599 117.5068 120.342 119.2303 120.4277 111.2221 109.2338 107.0932 102.831 112.1204 114.3639 113.4809 112.1242 108.7424 102.2643 109.2251 110.8835 109.4445 107.6016 105.8731 113.6277 107.696 112.3 105.2039 109.7911 107.3518 113.4962 111.4488 109.3029 109.0117 109.6171 107.8197 111.5937 110.8107 107.9074 127.5872 105.1852 127.2276 122.4309 125.4276 112.1415 110.7292 132.3878 116.883 120.1875 119.0905 120.722 128.8322 115.5973 115.5699</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A84 A85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.168</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3178</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">34 34 9 10 11 8 10 11 8 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 27 27 27 26 26 26 41 41 41 42 42 42 2 2 2 29 29 29 30 30 30 26 26 30 30 26 26 29 29 31 31 30 30 33 33 29 29 33 33 32 32 44 44 45 45 6 6 6 26 26 26 35 35 35 6 6 6 25 25 25 35 35 35 7 7 7 24 24 24 36 36 36 5 5 5 25 25 25 38 38 38 18 18 20 20 19 19 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">30 30 8 8 8 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 26 26 26 27 27 27 24 24 24 25 25 25 28 28 28 26 26 26 26 26 26 29 29 29 29 30 30 30 30 30 30 31 31 29 29 33 33 32 32 33 33 32 32 32 32 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">18 19 28 28 28 3 3 3 46 46 46 2 2 2 4 4 4 47 47 47 3 3 3 48 48 48 49 49 49 18 24 37 25 28 38 25 26 35 24 27 36 27 39 40 5 24 37 5 24 37 20 31 20 31 1 19 1 19 1 18 29 32 18 31 21 43 22 31 20 43 21 31 21 31 7 27 36 7 27 36 7 27 36 5 18 37 5 18 37 5 18 37 5 28 38 5 28 38 5 28 38 8 39 40 8 39 40 8 39 40 19 32 19 32 21 22 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">150.0533 -29.9962 65.8993 173.9806 -60.0008 173.7012 64.7654 -59.9916 171.6525 -79.2864 45.3458 -165.7939 86.4274 -40.0065 66.1847 174.2508 -60.0009 -174.4043 77.8877 -47.7182 65.916 173.5096 -59.9982 -173.7164 78.6089 -48.129 174.3074 -78.3992 48.2379 -128.9763 -5.065 115.2056 26.4329 148.9044 -92.3776 177.3975 64.5798 -59.7808 -177.3846 -62.1313 60.8452 -119.9987 2.4163 119.6387 33.3297 -86.9664 147.981 -146.7299 92.974 -32.0786 0.0012 179.9998 -179.9494 0.0491 -0.0417 -179.9982 179.9074 -0.049 -179.9288 0.0261 0.0065 179.9724 179.9969 -0.0013 0.008 -179.6888 -179.9992 -0.0074 -0.0038 179.693 -179.9544 0.0539 -0.0384 179.9699 36.9566 -84.0169 158.4573 153.7571 32.7836 -84.7423 -82.9246 156.1019 38.5761 100.1073 -138.5613 -16.0125 -18.1004 103.231 -134.2202 -139.9099 -18.5786 103.9702 -158.976 80.975 -42.9472 -37.0694 -157.1185 78.9593 79.2646 -40.7844 -164.7067 62.1174 -59.0997 -179.3781 179.5274 58.3103 -61.9682 -55.3908 -176.6079 63.1136 -0.0354 179.9928 179.9631 -0.0087 -179.9515 0.0403 0.0128 -179.9954</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 157835 LenC2= 25407 LenP2D= 73373.</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= 402 RedAO= T EigKep= 1.30D-03 NBF= 402</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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 70 out of a maximum of 264</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="141">0.00168 0.00181 0.00302 0.00319 0.00489 0.00577 0.00885 0.00961 0.01238 0.01431 0.01618 0.01643 0.01655 0.01944 0.02057 0.02206 0.02235 0.02289 0.02303 0.02430 0.02795 0.02935 0.03357 0.03628 0.03819 0.04061 0.04350 0.04552 0.04865 0.05119 0.05445 0.05579 0.05808 0.06130 0.06219 0.06273 0.06420 0.06947 0.07417 0.07685 0.07966 0.08407 0.09325 0.10499 0.10928 0.11025 0.11407 0.11803 0.12241 0.12779 0.13549 0.13769 0.14450 0.14737 0.14992 0.15232 0.15908 0.15999 0.16001 0.16109 0.16231 0.16291 0.16530 0.17043 0.17726 0.18052 0.18605 0.19403 0.19897 0.20793 0.20961 0.22816 0.23120 0.23297 0.23600 0.24919 0.24982 0.25001 0.25489 0.26164 0.26890 0.27430 0.28614 0.29061 0.30131 0.30433 0.31088 0.32490 0.33289 0.33973 0.34082 0.34228 0.34301 0.34383 0.34419 0.34564 0.35444 0.36454 0.36668 0.38136 0.39253 0.40311 0.40582 0.41791 0.43186 0.43440 0.43870 0.44781 0.45301 0.45487 0.45800 0.45824 0.46374 0.47141 0.47367 0.48321 0.48919 0.49575 0.50235 0.50808 0.51194 0.51710 0.52247 0.52517 0.52767 0.53123 0.53404 0.53970 0.55557 0.56256 0.60356 0.66026 0.67555 0.75303 0.76167 0.87815 1.27350 2.15650 3.37615 6.59846 25.36944</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16806342D-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">0.00154218 0.00000240 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </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">0.000732 0.000105 0.007611 0.001542</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">-6.088146e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 13 15 16 18 18 18 19 19 20 20 21 21 22 22 22 23 24 24 24 25 25 26 27 27 28 28 29 31 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">30 34 8 9 10 11 9 12 13 14 12 15 16 17 26 27 24 41 25 42 28 46 47 48 49 26 29 30 30 31 29 33 32 33 32 44 45 34 25 26 35 27 36 37 28 38 39 40 31 32 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.8322 1.754 1.7253 1.7959 1.6755 1.5754 1.7187 1.6997 1.6922 1.5923 1.7459 1.6845 1.6853 1.5867 1.4852 1.4937 1.4554 0.9997 1.4678 0.9883 1.4825 1.0324 0.9933 1.0325 1.0165 1.4601 1.4051 1.4186 1.3314 1.4011 1.3629 1.3713 1.3765 1.363 1.3619 1.0184 1.0188 1.1927 1.5594 1.5503 1.1061 1.5424 1.1032 1.1033 1.5176 1.1056 1.106 1.1063 1.4191 1.4272 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0002|-DE/DX =    0.0003|-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">30 8 8 8 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 26 24 25 2 2 2 3 3 4 4 26 26 29 30 29 32 32 32 44 6 6 6 25 25 26 7 7 7 24 24 27 5 5 5 18 18 24 5 5 5 25 25 28 8 8 8 27 27 39 18 18 20 1 1 18 19 19 29 21 21 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 9 10 12 13 15 16 18 18 18 19 20 21 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">34 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 27 41 42 28 3 46 4 47 48 49 29 30 30 31 33 33 44 45 45 25 26 35 26 35 35 24 27 36 27 36 36 18 24 37 24 37 37 25 28 38 28 38 38 27 39 40 39 40 40 20 31 31 18 19 19 29 32 32 22 31 31 21 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">97.4632 99.858 102.3028 115.6176 105.0106 111.6278 120.0094 103.9407 106.6878 110.2704 97.9319 122.1287 114.2572 103.0393 97.2024 111.955 105.7629 116.8208 119.2349 110.6089 106.5882 110.6198 118.2636 126.7088 115.1169 134.3411 114.0747 118.4073 112.9147 126.5725 128.2041 105.1878 104.2129 111.5835 118.6247 120.2481 118.8826 120.6786 109.7765 106.9443 110.8262 105.1899 112.3624 111.4637 110.0099 108.2281 113.1835 103.6115 109.9664 111.4033 109.3907 105.842 109.3721 115.0778 108.2463 108.8058 104.5466 109.3035 108.4968 113.7827 110.1127 110.3333 105.144 110.931 109.8115 110.7709 109.8708 110.2013 128.2928 105.5352 126.1717 122.6408 123.5457 113.7878 111.2656 131.784 116.9249 118.9886 118.3581 122.6531 128.2939 116.0864 115.6178</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0007|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0005|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4667</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">34 34 9 10 11 8 10 11 8 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 27 27 27 26 26 26 41 41 41 42 42 42 2 2 2 29 29 29 30 30 30 26 26 30 30 26 26 29 29 31 31 30 30 33 33 29 29 33 33 32 32 44 44 45 45 6 6 6 26 26 26 35 35 35 6 6 6 25 25 25 35 35 35 7 7 7 24 24 24 36 36 36 5 5 5 25 25 25 38 38 38 18 18 20 20 19 19 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">30 30 8 8 8 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 26 26 26 27 27 27 24 24 24 25 25 25 28 28 28 26 26 26 26 26 26 29 29 29 29 30 30 30 30 30 30 31 31 29 29 33 33 32 32 33 33 32 32 32 32 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">18 19 28 28 28 3 3 3 46 46 46 2 2 2 4 4 4 47 47 47 3 3 3 48 48 48 49 49 49 18 24 37 25 28 38 25 26 35 24 27 36 27 39 40 5 24 37 5 24 37 20 31 20 31 1 19 1 19 1 18 29 32 18 31 21 43 22 31 20 43 21 31 21 31 7 27 36 7 27 36 7 27 36 5 18 37 5 18 37 5 18 37 5 28 38 5 28 38 5 28 38 8 39 40 8 39 40 8 39 40 19 32 19 32 21 22 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">96.6708 -85.2876 81.8169 -170.3073 -38.0645 97.3714 -8.3231 -139.8785 -92.65 11.2307 137.7821 -130.0763 127.0472 2.4412 66.5365 176.0066 -58.7317 93.6691 -13.5309 -144.204 -1.5116 106.5677 -127.8615 -115.1493 143.3668 8.0208 -178.4124 -72.6308 61.4163 -128.2774 -3.7394 113.3238 22.3871 144.5501 -95.0914 -26.0102 -139.6274 98.6943 104.957 -142.485 -18.4984 -175.3492 -55.5564 66.5009 62.0591 -56.9029 -178.843 -115.4454 125.5925 3.6525 2.2219 -177.9593 -179.8098 0.009 -3.197 178.5867 178.8794 0.6631 -179.2229 -1.025 1.0114 -177.0513 -179.1414 1.0749 0.6169 -179.912 179.1514 -0.689 -0.7851 179.7417 -176.5694 3.2638 -1.5532 178.28 30.1343 -85.3774 155.449 144.8769 29.3652 -89.8085 -93.6774 150.8109 31.6372 100.4531 -138.628 -16.9905 -16.2412 104.6777 -133.6848 -138.2713 -17.3524 104.2851 -148.1825 92.6368 -31.8188 -31.4122 -150.5929 84.9515 86.7696 -32.4111 -156.8667 72.1117 -47.7874 -169.7784 -171.4533 68.6476 -53.3433 -47.1163 -167.0154 70.9936 -0.6339 177.746 179.1899 -2.4302 -179.924 0.2418 2.1009</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-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</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="S"
                                 id="a1"
                                 x3="-3.7257"
                                 y3="-1.2355"
                                 z3="1.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a2" x3="3.8416" y3="0.2130" z3="0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a3" x3="1.9605" y3="2.4683" z3="0.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.2717"
                                 y3="2.2338"
                                 z3="1.9393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.7174"
                                 y3="-1.5107"
                                 z3="0.7942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.8302"
                                 y3="-4.2649"
                                 z3="1.3534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.1321"
                                 y3="-4.8581"
                                 z3="-0.4438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.5370"
                                 y3="-1.3250"
                                 z3="0.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="2.3908" y3="0.9233" z3="0.2105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.5459"
                                 y3="0.8383"
                                 z3="1.5411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.6267"
                                 y3="0.3913"
                                 z3="-1.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="0.4162"
                                 y3="2.4859"
                                 z3="0.4988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="1.8644"
                                 y3="2.6532"
                                 z3="-1.5784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.8391"
                                 y3="3.4648"
                                 z3="0.7218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.2591"
                                 y3="3.4801"
                                 z3="2.8212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.8276"
                                 y3="2.5885"
                                 z3="1.6842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.0110"
                                 y3="0.8789"
                                 z3="2.5285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-1.4374"
                                 y3="-1.0033"
                                 z3="-0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-3.1359"
                                 y3="0.2305"
                                 z3="-0.8127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="0.2608"
                                 y3="-0.4122"
                                 z3="-1.6953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-0.6009"
                                 y3="1.1780"
                                 z3="-3.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-2.8471"
                                 y3="2.0007"
                                 z3="-3.2681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-5.4100"
                                 y3="1.0540"
                                 z3="1.6930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.6912"
                                 y3="-3.3751"
                                 z3="0.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.6673"
                                 y3="-3.5257"
                                 z3="-0.4116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.6623"
                                 y3="-1.9342"
                                 z3="0.7597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.5444"
                                 y3="-2.6346"
                                 z3="0.4506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.7984"
                                 y3="-2.1529"
                                 z3="-0.2567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.9683"
                                 y3="-0.3432"
                                 z3="-1.1619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.7436"
                                 y3="-0.6267"
                                 z3="0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.0361"
                                 y3="0.4166"
                                 z3="-1.6121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.8196"
                                 y3="1.1985"
                                 z3="-2.7423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.3495"
                                 y3="0.3856"
                                 z3="-2.7818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.7324"
                                 y3="0.1189"
                                 z3="1.5815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.5112"
                                 y3="-3.5918"
                                 z3="-0.4452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.6146"
                                 y3="-3.1461"
                                 z3="-1.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.0264"
                                 y3="-1.8521"
                                 z3="1.7884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.8250"
                                 y3="-3.1331"
                                 z3="1.3874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.5584"
                                 y3="-1.5969"
                                 z3="-1.1676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.4358"
                                 y3="-2.9972"
                                 z3="-0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.6984"
                                 y3="-4.0928"
                                 z3="1.7564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.0190"
                                 y3="-4.8528"
                                 z3="-0.8417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.3113"
                                 y3="0.3891"
                                 z3="-3.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.7572"
                                 y3="2.0183"
                                 z3="-2.8281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.6649"
                                 y3="2.5603"
                                 z3="-4.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.9342"
                                 y3="1.7375"
                                 z3="1.4884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.6949"
                                 y3="3.5473"
                                 z3="-1.9443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.0516"
                                 y3="3.5061"
                                 z3="3.7795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.4752"
                                 y3="2.4294"
                                 z3="2.4035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a13 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">549.1363830000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 y3="-1.017027"
                                 z3="-4.19263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.291203"
                                 y3="1.515238"
                                 z3="-3.391827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.348955"
                                 y3="1.541603"
                                 z3="-4.890262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.247027"
                                 y3="1.960743"
                                 z3="2.659883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.556497"
                                 y3="4.961925"
                                 z3="-0.626226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.35833"
                                 y3="0.184436"
                                 z3="1.518076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.829181"
                                 y3="3.063498"
                                 z3="2.539462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a13 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">549.1363830000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 8.444267 0.000000 7.918112 3.141583 0.000000 4.902538 4.913288 3.175712 0.000000 4.321858 4.474166 5.248256 3.692259 0.000000 4.803209 7.072013 8.416305 6.709542 3.219570 0.000000 6.891453 5.871648 8.012262 7.221957 3.620610 2.652170 0.000000 7.070413 1.725338 3.887839 4.433169 2.923990 5.369278 4.409522 0.000000 7.918996 1.795915 1.718744 3.714656 4.506387 7.546142 6.707501 2.695012 0.000000 8.985184 1.675540 3.273298 5.349112 5.310360 7.812970 6.886681 2.648808 2.755259 0.000000 9.602247 1.575422 4.326245 6.227129 5.455138 7.737021 6.037232 2.794492 2.791577 2.815994 0.000000 6.637808 4.254782 1.699652 1.745922 4.751024 7.947489 7.963658 4.427977 2.692669 4.633861 5.469818 0.000000 9.172144 4.273054 1.692233 4.299769 6.711117 9.907958 9.361681 5.330687 2.736444 4.477865 5.047327 2.558569 0.000000 8.414850 3.344931 1.592328 3.977199 5.747168 8.728517 8.408843 4.088868 2.717707 2.641625 4.679468 2.881489 2.759206 0.000000 4.815249 4.065743 3.341341 1.684547 2.608995 5.592969 6.066256 3.205767 3.479899 4.356203 5.500343 2.685718 4.886368 3.670756 0.000000 5.178545 6.127830 3.914631 1.685311 4.997583 7.762301 8.600966 5.731312 4.958731 6.174545 7.553038 2.574165 4.870377 4.294828 2.687087 0.000000 4.391738 5.676010 4.275455 1.586696 3.702314 6.480454 7.041081 5.066343 4.426136 6.466045 6.753791 2.763570 5.119987 5.364407 2.786988 2.823095 0.000000 2.858888 6.515374 6.601632 4.138981 2.403643 3.629866 4.779036 5.168421 6.070615 7.486213 7.378869 5.549547 7.799145 7.406659 3.927617 5.296472 3.281547 0.000000 2.797423 8.142767 7.440001 4.564960 4.518524 5.717605 7.005176 7.051529 7.263153 9.088385 9.038734 6.005035 8.329800 8.423484 5.116329 5.339251 3.251053 2.304111 0.000000 5.293234 5.964795 6.474922 4.921589 3.280288 4.748602 4.525399 4.979232 5.488444 7.357800 6.344024 5.695012 7.357108 7.599273 4.909469 6.467898 3.861450 2.491059 3.640098 0.000000 6.324725 7.580101 7.359144 5.758681 5.473192 7.019007 6.917337 6.968292 6.637412 9.005640 7.861683 6.320754 7.772978 8.748353 6.400226 7.128646 4.311720 4.107319 3.765400 2.460692 0.000000 5.881819 9.128396 8.207559 6.007275 6.588066 8.083643 8.633516 8.472813 7.940892 10.345310 9.679265 6.807387 8.538340 9.560330 7.017896 6.931160 4.425457 4.694212 3.097324 4.236380 2.359372 0.000000 2.946312 7.699342 6.268969 3.326456 4.857508 6.659573 8.274395 6.728546 6.878274 7.852884 9.108002 4.928676 7.424563 6.553478 3.637646 2.704620 3.596533 4.411034 4.212675 6.440113 7.266439 6.705320 0.000000 4.500796 6.396763 7.590192 5.861235 2.422082 1.455404 2.480457 4.786534 6.645967 7.373593 7.001651 7.031764 8.963060 8.138694 4.970893 7.106740 5.415896 2.540521 4.720873 3.294784 5.593128 6.803260 6.274675 0.000000 5.770496 5.304523 6.997402 5.919405 2.401590 2.466907 1.467845 3.797410 5.787282 6.432510 5.676538 6.743017 8.316993 7.562705 4.933986 7.348855 5.613241 3.415701 5.634789 3.178526 5.625119 7.259249 7.069190 1.559372 0.000000 3.334230 5.937440 6.544424 4.452834 1.485188 2.415984 3.688752 4.374807 5.882173 6.787981 6.826782 5.790362 7.939984 7.101110 3.661015 5.602750 4.072778 1.460073 3.710457 3.121653 5.239800 6.115026 4.757593 1.550346 2.470246 0.000000 5.658278 4.020119 5.685064 4.873546 1.493714 3.102155 2.439274 2.382568 4.569927 4.992959 4.691539 5.582450 7.121361 6.099336 3.665561 6.254370 4.941161 3.530696 5.754325 3.627819 6.017850 7.524052 6.316209 2.437788 1.542432 2.449223 0.000000 6.746350 2.756275 4.813353 4.804266 2.456248 4.585204 3.298699 1.482514 3.414284 4.043751 3.234964 5.028584 6.101458 5.349720 3.773405 6.309187 4.970884 4.423859 6.418816 3.816128 5.962031 7.685676 6.973194 3.774965 2.563259 3.683643 1.517636 0.000000 4.012840 6.491382 6.549811 4.372456 3.088811 4.545583 5.068329 5.375775 5.874180 7.690727 7.143701 5.495485 7.518408 7.602590 4.488950 5.729228 3.181554 1.405095 2.327905 1.362947 2.724558 3.698757 5.308499 3.200481 3.648944 2.559469 3.934542 4.440535 0.000000 1.832172 7.560530 7.139634 4.250985 3.543922 4.577916 6.112729 6.287522 6.910531 8.396832 8.544015 5.841162 8.259827 7.931124 4.383779 5.040505 3.282061 1.418638 1.331423 3.580391 4.503766 4.334743 3.647214 3.742203 4.799650 2.589676 4.837035 5.717783 2.243047 0.000000 3.943233 7.528417 7.066269 4.597168 4.282670 5.696730 6.460215 6.548723 6.644845 8.675503 8.230929 5.763021 7.850393 8.210860 5.145642 5.722506 3.129749 2.248574 1.401123 2.480807 2.407941 2.447287 5.168404 4.452550 5.056334 3.674004 5.293830 5.737383 1.419061 2.156823 0.000000 5.309991 8.013835 7.444588 5.321092 5.373191 6.883403 7.289384 7.266638 6.981106 9.286012 8.535136 6.167314 7.950914 8.761918 6.096002 6.482463 3.759246 3.585593 2.581684 2.875372 1.376533 1.361883 6.294855 5.548082 5.915741 4.938468 6.217069 6.394348 2.425896 3.566386 1.427236 0.000000 6.246570 6.608844 6.890398 5.541136 4.564469 6.065521 5.652793 5.910106 5.920389 8.097571 6.806055 6.077310 7.482056 8.192752 5.847249 7.075452 4.302060 3.626507 4.088460 1.371312 1.363045 3.596456 7.264593 4.612466 4.408015 4.460712 4.866668 4.772681 2.261236 4.434231 2.708132 2.355944 0.000000 1.754014 7.892786 6.848106 3.789403 4.431470 5.805728 7.618832 6.728977 7.190565 8.215326 9.214564 5.513044 8.065151 7.232518 3.908966 3.633484 3.684570 3.593881 3.428575 5.845065 6.768460 6.237725 1.192657 5.445814 6.426413 3.997257 5.896419 6.744204 4.623601 2.695971 4.503044 5.756614 6.737517 0.000000 4.611962 7.228330 8.309148 6.427590 3.296734 2.118112 3.048338 5.698968 7.347191 8.317568 7.728461 7.627894 9.578731 8.992833 5.763222 7.690042 5.726931 2.614369 4.463899 3.105274 5.160340 6.330878 6.724121 1.106114 2.228813 2.209534 3.385530 4.555631 3.006052 3.685600 4.119481 5.116551 4.273298 5.792887 0.000000 6.137155 5.372021 6.978695 5.988102 2.891612 3.381137 2.155615 4.091626 5.671267 6.706142 5.556954 6.683447 8.131928 7.747970 5.259518 7.533192 5.471593 3.473324 5.474042 2.441093 4.795829 6.643087 7.429534 2.196275 1.103223 2.964757 2.199583 2.667148 3.263856 4.877051 4.649794 5.283797 3.506915 6.798496 2.422923 0.000000 2.752425 6.523293 6.974084 4.695686 2.123673 2.382766 4.281447 4.916523 6.507444 7.146477 7.547597 6.180220 8.448534 7.347774 3.802538 5.556699 4.503734 2.087514 3.981909 4.173923 6.147127 6.730952 4.290842 2.173365 3.299051 1.103261 3.136876 4.469404 3.423365 2.684605 4.303169 5.669552 5.482158 3.461396 2.832034 3.966264 0.000000 5.999471 4.212873 6.072127 5.408590 2.121638 3.018531 2.496903 2.518622 5.053096 4.870753 4.950615 6.120822 7.609218 6.205586 3.964061 6.612587 5.707733 4.281129 6.534194 4.701926 7.102833 8.525864 6.575716 2.887914 2.184999 2.982328 1.105589 2.166012 4.900339 5.484323 6.229170 7.238221 5.963437 6.191670 3.948390 3.082306 3.337216 0.000000 6.620869 2.976867 4.497926 4.384690 2.622083 5.058216 3.911200 2.143063 3.069497 4.457409 3.373197 4.526934 5.606416 5.348135 3.731906 6.007455 4.311766 4.108339 5.859015 3.076801 5.002485 6.782743 6.813264 3.983426 2.899860 3.739633 2.171883 1.106036 3.821521 5.362425 5.026383 5.516157 3.856460 6.597024 4.572975 2.618425 4.661021 3.081592 0.000000 7.684247 3.046957 5.584838 5.885399 3.414155 4.934674 3.054452 2.129175 4.038142 4.367893 3.007590 5.982713 6.760793 6.064997 4.854819 7.394202 6.011058 5.273810 7.309192 4.371831 6.498759 8.410609 8.059899 4.223296 2.765828 4.480209 2.160638 1.106264 5.196259 6.629162 6.534018 7.092750 5.218950 7.791862 4.933234 2.783065 5.279165 2.577427 1.814437 0.000000 5.792534 7.013018 8.708263 7.318610 3.679604 0.999676 2.000953 5.342606 7.699088 7.763916 7.525791 8.414335 10.198752 8.969210 6.103311 8.442174 7.156310 4.427250 6.584869 5.153350 7.503960 8.777022 7.525577 1.987031 2.385355 3.176466 3.135256 4.515046 5.185814 5.488801 6.428105 7.525102 6.434195 6.728818 2.615418 3.345561 3.277910 2.895674 5.119404 4.645904 0.000000 7.534525 6.410869 8.628699 7.906624 4.393679 3.330057 0.988271 5.088219 7.226982 7.546661 6.364772 8.586028 9.880554 9.123561 6.861581 9.354666 7.593437 5.280088 7.396163 4.652791 6.907629 8.753173 9.053873 3.036786 2.037884 4.369695 3.230171 3.847293 5.364346 6.623504 6.726255 7.413350 5.621125 8.358958 3.295229 2.273379 5.046932 3.430656 4.311816 3.420960 2.660972 0.000000 7.268359 6.556011 7.137547 6.240222 5.127639 6.560371 5.702259 6.022359 5.985855 8.142750 6.497156 6.543288 7.622205 8.459602 6.463389 7.838806 5.128520 4.553025 5.181755 2.096898 2.084338 4.442369 8.226911 5.126257 4.625764 5.185409 5.140846 4.813634 3.256196 5.476461 3.801815 3.323395 1.094082 7.739505 4.809999 3.593738 6.257499 6.231008 3.884566 5.050175 6.779646 5.528672 0.000000 5.466334 9.586220 8.463078 6.003331 6.820475 8.260557 9.092489 8.869333 8.365153 10.691591 10.268098 6.949939 8.839288 9.740629 7.077342 6.707291 4.460980 4.801748 2.819719 4.850158 3.286415 1.018427 6.238700 7.077905 7.700233 6.258487 7.898684 8.177260 4.060211 4.142864 2.665138 2.071060 4.421520 5.776504 6.632548 7.200749 6.723523 8.839519 7.334473 8.977898 9.033081 9.287184 5.345067 0.000000 6.899350 9.568060 8.625324 6.688436 7.368073 8.913133 9.262358 9.047196 8.327007 10.845417 10.000269 7.289519 8.781733 10.054865 7.763139 7.635344 5.130380 5.593007 4.112137 4.790228 2.540473 1.018767 7.620407 7.586703 7.916672 6.978828 8.208718 8.234340 4.482664 5.330722 3.356814 2.057408 3.895849 7.212340 7.085003 7.202513 7.657555 9.247494 7.266896 8.893427 9.554075 9.308028 4.549273 1.770263 0.000000 8.770585 2.311227 2.648557 4.850404 5.464733 8.158449 7.514025 3.165191 2.711561 1.032395 3.611594 4.035347 3.895756 1.677069 4.010666 5.463274 6.122019 7.506520 8.921163 7.566724 9.069708 10.203233 7.328218 7.698416 6.915472 6.918280 5.423917 4.586240 7.752693 8.269215 8.610570 9.232215 8.284014 7.822431 8.635479 7.191986 7.199984 5.346123 4.870890 5.092377 8.224350 8.221003 8.428024 10.474877 10.718176 0.000000 8.977773 4.929693 2.285118 4.163974 6.842416 10.051895 9.606767 5.826025 3.230684 5.322417 5.659527 2.475035 0.993330 3.554901 5.062392 4.731061 4.748123 7.628159 7.905371 7.131525 7.253120 7.859915 7.260595 9.019300 8.464060 7.951260 7.375304 6.418359 7.240185 7.985679 7.411092 7.390741 7.121542 7.886396 9.540681 8.194891 8.489834 7.969954 5.781796 7.126185 10.407450 10.089240 7.303935 8.149797 8.047047 4.760620 0.000000 4.487934 3.994327 3.980412 2.357713 1.577950 4.630342 5.066379 2.780685 3.674131 4.541327 5.292672 3.410892 5.515901 4.399017 1.032545 3.571487 2.940214 3.189769 4.757129 4.157339 5.931033 6.759461 4.000377 3.961580 3.912781 2.730288 2.696957 3.029196 3.808484 3.906409 4.681159 5.704573 5.232820 3.962715 4.782482 4.283206 3.007216 3.083962 3.059967 4.119294 5.121662 5.858405 5.835734 6.891759 7.526795 4.425038 5.679293 0.000000 4.473515 6.812349 4.853990 2.281981 5.046516 7.507057 8.652094 6.199046 5.777074 6.846817 8.260044 3.522630 5.879783 5.133532 3.007256 1.016455 3.116086 5.101351 5.020963 6.625034 7.333219 6.947245 1.759583 6.961934 7.411356 5.419781 6.407185 6.692309 5.718273 4.641098 5.639505 6.538845 7.316964 2.810283 7.513657 7.675098 5.202471 6.710265 6.454152 7.793822 8.260464 9.431894 8.167558 6.605971 7.734771 6.176639 5.732345 3.757317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1253127 0.0822887 0.0701407</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= 367 368 368 370 370 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 157835 LenC2= 24584 LenP2D= 70517.</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= 402 RedAO= T EigKep= 1.29D-03 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 382 383 383 383 384 MxSgAt= 49 MxSgA2= 49.</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">-3152.52672704735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3150.18396176804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.342765279307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3147.78954492680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.394416841249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3152.96413143121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.174586504418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.73025103384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.766119602629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.78228855858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052037524734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.85546890293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073180344350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86194557326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006476670331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86302424134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001078668081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86331719883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292957486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86342287531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105676489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86346316256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040287250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86346956457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006402002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86350921839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039653820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351468544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005467051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351113242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003553016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351678334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005650923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351690673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351691413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351691575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351691577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.86351691582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-3153.86351692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.146378328815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.794473659237e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.394097391810e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      509088 IEndB=      509088 NGot=  2818572288 MDV=  2818241847</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818241847 LenY=  2818079802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.61058455e+00 4.35849288e-01 7.32109160e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011561007 -0.034520849 0.030501494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020080310 -0.014249910 0.017264677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000903286 -0.003748625 -0.021158749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011551773 0.004259652 0.007569939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007014498 0.019220560 0.005987020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017788492 -0.017524490 0.013040396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008190304 -0.030607978 0.006252041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010923482 -0.015731350 0.041781174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048217140 -0.007599140 -0.000887203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015273623 0.004033809 0.044665336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041195205 0.011977823 -0.076321216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035059256 0.009624348 -0.020780688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006310428 -0.004556089 -0.042295215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052504038 0.054258758 0.042033884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022230965 0.045178866 0.021748270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046987430 0.013475691 -0.022404276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011228629 -0.078168380 0.035268549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018584754 -0.022553521 0.023521300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032332287 0.013046002 -0.006079686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011653662 -0.006287459 -0.010154695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384290 0.007744813 -0.009845277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025723331 -0.017241102 0.008726704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048080908 0.063866048 0.010514683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013057537 -0.008174180 -0.008871130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209536 0.001812713 -0.003105151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335658 0.014711608 0.004718027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015804080 0.002407273 -0.000588365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016050508 -0.011004240 -0.015970510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017030636 -0.006520768 -0.000182610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008729470 0.011496714 -0.017720760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009497037 0.006863219 -0.000656799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033549479 0.035101481 -0.026922318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014338762 0.000015274 -0.010832908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032207124 -0.043591420 -0.004547414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340796 0.006268986 -0.010457509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003201568 0.011546919 -0.005522576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008682369 -0.001912034 0.007466456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780729 -0.009632634 0.002994871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008000341 0.001000524 -0.007652459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535884 -0.007819539 0.000211008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014158328 -0.001816140 0.009758776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014114503 -0.005182656 -0.006972114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005347828 0.001492919 -0.003026729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004537063 -0.001050218 0.004422500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002307458 0.002787456 -0.005056973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523318 0.004404797 -0.000548322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000953367 0.003456598 -0.003069679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003748037 0.001227722 0.003738147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005347095 -0.001787849 -0.000553921</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078168380</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021199249</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04229700565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231219963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015193975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231063863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001561002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231260445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001965826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231261935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231265929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231266144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231266160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04231266159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3154.04231266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.142435559771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.745138816592e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.149628572771e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      509088 IEndB=      509088 NGot=  2818572288 MDV=  2818241847</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818241847 LenY=  2818079802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="402">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402</array>
                     <array dataType="xsd:string" dictRef="x:label" size="402">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="402">-88.197980 -76.572316 -76.549362 -76.546368 -18.835695 -18.832017 -18.829140 -18.827849 -18.826702 -18.819165 -18.802428 -18.797921 -18.795871 -18.792599 -18.789261 -18.773200 -18.768251 -14.114920 -14.073013 -14.054116 -14.053132 -14.036812 -14.026709 -10.049521 -10.043628 -10.027461 -10.017836 -10.015315 -10.005803 -10.003354 -10.002824 -9.994488 -9.989057 -9.975346 -7.798048 -6.538948 -6.516544 -6.514307 -5.822109 -5.816223 -5.806057 -4.755733 -4.755347 -4.754750 -4.733577 -4.732531 -4.732278 -4.731179 -4.730351 -4.730067 -1.030900 -1.022630 -1.004659 -1.000332 -0.994594 -0.987803 -0.962354 -0.959407 -0.952095 -0.942306 -0.940265 -0.937549 -0.923207 -0.904396 -0.898510 -0.897932 -0.894190 -0.871964 -0.827400 -0.807007 -0.759876 -0.745937 -0.728296 -0.681279 -0.655402 -0.642041 -0.632359 -0.614961 -0.601678 -0.589128 -0.582530 -0.572221 -0.559902 -0.543390 -0.536138 -0.525471 -0.522801 -0.517942 -0.507630 -0.506136 -0.496288 -0.491509 -0.482009 -0.479879 -0.469268 -0.455474 -0.443232 -0.438998 -0.435034 -0.431374 -0.425769 -0.422932 -0.414224 -0.412613 -0.406841 -0.401686 -0.393465 -0.389043 -0.386042 -0.385540 -0.383377 -0.372171 -0.365729 -0.354232 -0.352155 -0.347940 -0.343194 -0.338373 -0.333368 -0.328837 -0.323940 -0.322892 -0.315954 -0.311573 -0.305145 -0.303089 -0.302488 -0.300827 -0.291805 -0.290591 -0.289337 -0.288520 -0.284168 -0.279865 -0.278400 -0.274192 -0.268343 -0.267416 -0.265523 -0.260666 -0.257727 -0.256258 -0.236069 -0.232244 -0.120623 -0.115135 -0.100697 -0.075475 -0.074471 -0.068371 -0.055857 -0.049671 -0.042021 -0.031910 -0.025415 -0.018493 -0.015698 -0.004244 0.011476 0.018975 0.030721 0.033950 0.035496 0.041397 0.046996 0.049252 0.060381 0.062565 0.067488 0.071052 0.077191 0.081573 0.087484 0.090811 0.093674 0.098785 0.102206 0.107924 0.117624 0.121077 0.128968 0.134980 0.143710 0.149750 0.153598 0.157680 0.160158 0.174117 0.180870 0.184735 0.191744 0.196962 0.203947 0.212705 0.218005 0.226424 0.233187 0.240379 0.246855 0.250273 0.253644 0.260747 0.265553 0.271365 0.278732 0.283414 0.296264 0.301574 0.304751 0.312348 0.313265 0.319601 0.321352 0.325290 0.328358 0.336355 0.344279 0.348415 0.361345 0.365250 0.370023 0.378582 0.381789 0.385098 0.389737 0.397953 0.401488 0.407377 0.412849 0.416358 0.419318 0.432279 0.438035 0.446667 0.449037 0.449492 0.456476 0.464548 0.468141 0.477621 0.484061 0.486390 0.494115 0.508121 0.512253 0.519524 0.530622 0.538380 0.540572 0.557373 0.560810 0.566215 0.569825 0.583620 0.587335 0.589700 0.593025 0.600016 0.604438 0.611835 0.616854 0.618732 0.626591 0.631233 0.640451 0.647433 0.657198 0.666285 0.670600 0.677226 0.687875 0.689238 0.703129 0.710502 0.711373 0.720119 0.724487 0.733656 0.748761 0.763685 0.766830 0.774382 0.777693 0.783354 0.789354 0.797561 0.801482 0.806699 0.809480 0.812668 0.826711 0.835473 0.853306 0.866588 0.878927 0.881818 0.892416 0.896353 0.903075 0.904939 0.912022 0.927385 0.934250 0.943651 0.949639 0.957223 0.967434 0.971752 0.976443 0.987811 1.000481 1.008075 1.022865 1.029084 1.035515 1.046589 1.056030 1.066368 1.071040 1.083090 1.092123 1.107567 1.118387 1.125071 1.137693 1.139233 1.168088 1.191592 1.228341 1.240742 1.260406 1.294571 1.298500 1.316939 1.340066 1.363664 1.406978 1.426724 1.442750 1.463754 1.477816 1.494337 1.517651 1.545235 1.567712 1.580466 1.652714 1.686732 1.747389 1.755847 1.779842 1.817205 4.547059 4.575404 4.579506 4.589977 4.635168 4.645499 4.670964 4.679582 4.703115 5.062627 5.070342 5.116216 6.054143 6.124647 6.198147 7.415559 22.323471 22.385418 22.388354 22.434308 22.467472 22.481993 22.525830 22.554950 22.578182 22.603477 22.683653 31.420502 31.434697 31.472923 31.498948 31.516443 31.540128 41.355851 41.371328 41.411675 41.430949 41.440133 41.452330 41.464607 41.467311 41.494518 41.512049 41.519435 41.534302 41.553510 166.375331 166.459952 166.544098 191.676872</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="402">121.096048 106.134270 106.134179 106.133785 29.117254 29.116811 29.117108 29.117432 29.118099 29.117184 29.116633 29.116399 29.116380 29.117636 29.118372 29.118290 29.118720 22.043832 22.046608 22.045579 22.046113 22.045500 22.046052 15.959455 15.955591 15.955883 15.950387 15.952489 15.957866 15.958005 15.957774 15.956208 15.957754 15.950741 18.394110 15.613037 15.612228 15.611122 17.453284 17.462111 17.475944 14.678734 14.680633 14.677993 14.678949 14.679344 14.676767 14.680243 14.676378 14.675443 2.467336 2.143624 2.493710 2.166821 2.530948 2.414874 2.645852 2.683346 2.783960 2.836068 2.772831 1.873379 2.848086 2.902012 2.551745 2.333172 2.236907 2.087350 2.112814 2.211230 1.813431 1.890779 1.936243 1.830639 2.422303 1.839001 1.749372 1.891464 2.298855 1.938043 1.662244 1.896646 1.511650 1.740675 1.750684 1.942227 1.916357 1.765290 1.871443 1.806601 1.858446 1.590895 1.795164 1.546130 1.482660 1.499634 1.596142 2.359049 1.823723 1.942355 1.862573 1.766469 2.028169 1.805147 1.643150 1.982975 1.990875 1.744956 1.912207 1.950214 1.624420 2.165395 2.288073 1.432143 1.807339 2.169183 2.053716 2.222383 2.304081 2.318607 2.394310 2.217819 2.474275 2.310425 2.119428 2.170398 2.254184 1.949696 2.035014 2.241462 2.167945 2.297056 2.265522 2.347639 1.831197 2.075407 2.041195 2.327256 2.344492 2.381311 2.322668 2.315884 1.930795 1.729365 3.164908 2.426715 2.039632 3.496704 1.970631 2.234551 1.928975 3.339391 2.320745 2.140840 2.909356 2.546543 2.415296 2.777561 2.726360 2.298825 2.210450 2.610767 1.819665 1.884701 2.712813 2.164964 2.001059 2.049073 2.145799 1.561268 2.159386 1.850237 1.795668 2.227739 2.238620 2.205534 1.923130 1.910309 1.777492 1.871023 1.895487 1.783237 2.064154 1.905581 2.064264 2.088170 2.105918 2.399810 1.979490 1.876221 1.716657 1.994373 2.102951 1.550508 1.937363 1.679563 1.944804 1.706043 1.429373 1.662138 1.860387 1.825971 1.693636 1.678529 2.175417 1.770748 2.132130 1.961487 2.070276 1.763049 1.850920 1.862885 1.922583 2.117723 2.166270 2.045045 2.139061 2.296237 2.450703 2.223118 2.233193 2.324722 2.542809 2.267753 2.089958 2.331744 2.105737 2.338562 2.293954 2.212346 2.413981 2.353499 2.432862 2.423862 2.293054 2.391651 2.646294 2.128369 2.301419 2.555876 2.378056 2.228996 2.333219 2.260121 2.713398 2.400418 2.444781 3.260369 2.579965 2.482380 2.551990 2.511777 2.432640 2.598073 2.560053 2.354522 2.426143 2.521476 2.481856 2.415724 2.354839 2.346155 2.321654 2.384646 2.271119 2.581411 2.437829 2.460449 2.468652 2.475091 2.608557 2.656562 2.644811 2.609227 2.571636 2.586809 2.620330 2.583174 2.753772 2.880413 2.842422 2.739294 2.711025 2.991062 2.974277 2.695922 2.882057 2.625080 2.767666 2.811338 3.027758 2.919624 2.794935 2.560782 2.875101 2.844124 2.930937 2.880416 2.881236 2.786475 2.777541 2.843287 2.919948 2.972246 2.923761 2.785493 2.766400 2.971718 2.902469 2.938114 3.100552 3.007889 2.897616 2.858892 2.950316 3.072612 2.950141 2.993430 2.988049 3.076341 3.010918 2.876226 3.078762 2.957592 3.026604 2.861584 3.018092 2.918696 3.365057 3.333136 3.490526 4.053263 4.651292 3.366832 3.664321 4.493581 3.463405 4.471286 4.343669 4.085825 4.628582 4.029422 4.919117 4.744782 4.376075 4.878520 4.995577 5.050529 5.253416 5.276328 5.192975 5.330457 11.458290 11.474545 11.473131 11.457002 11.475278 11.502175 11.502948 11.501789 11.500317 13.842664 13.854599 13.882707 25.334723 25.374975 25.398029 29.802960 57.404236 57.408452 57.412585 57.403038 57.399232 57.410424 57.399905 57.400004 57.391909 57.372909 57.395767 80.071431 80.062794 80.072357 80.070278 80.069303 80.069452 105.857959 105.854604 105.852173 105.852690 105.852409 105.850129 105.848086 105.848592 105.846328 105.842232 105.844783 105.844285 105.842515 431.256022 431.334585 431.433426 495.344045</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.142435559771D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71719.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T17:29:11.000+02:00</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S P P P O O O O O O O O O O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.420974 1.450707 1.555605 1.443991 -0.219489 -0.395440 -0.382625 -0.487537 -0.778549 -0.665007 -0.571735 -0.798020 -0.651832 -0.570239 -0.656890 -0.660211 -0.561325 -0.121295 0.055706 -0.023622 -0.022596 -0.622232 0.078369 -0.162424 -0.192391 -0.133310 -0.023223 -0.336023 0.141069 -0.284160 -0.063445 0.105610 -0.385574 -0.373483 0.259059 0.258422 0.290129 0.279180 0.270825 0.218161 0.346259 0.340901 0.256458 0.344651 0.327969 0.433542 0.426265 0.415091 0.423732</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        x3="-1.3530593"
                        y3="-3.74093332"
                        z3="-0.61142003"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.87028081"
                        y3="-3.0322555"
                        z3="-1.26340789"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.64037937"
                        y3="-2.05865655"
                        z3="1.64862585"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.65065232"
                        y3="-2.61050224"
                        z3="1.68849911"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.14909703"
                        y3="-0.80399913"
                        z3="-0.75778604"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.28981668"
                        y3="-2.11579096"
                        z3="-0.23803404"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.06528363"
                        y3="-4.91649799"
                        z3="1.33796311"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.65392199"
                        y3="-5.08668446"
                        z3="-0.68592885"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.34734165"
                        y3="-1.01702661"
                        z3="-4.19262987"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.29120281"
                        y3="1.51523847"
                        z3="-3.39182743"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.34895466"
                        y3="1.54160271"
                        z3="-4.89026163"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.24702694"
                        y3="1.960743"
                        z3="2.65988333"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.5564966"
                        y3="4.96192498"
                        z3="-0.6262261"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.35832953"
                        y3="0.18443614"
                        z3="1.51807612"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.82918074"
                        y3="3.063498"
                        z3="2.5394623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">549.1363830000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </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-KIMIK2099</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000132196</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jul-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N6O13P3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.03897"
                        y3="-0.70968"
                        z3="1.59485"/>
                  <atom elementType="P"
                        id="a2"
                        x3="4.27114"
                        y3="0.57015"
                        z3="0.81396"/>
                  <atom elementType="P"
                        id="a3"
                        x3="2.7490"
                        y3="3.31516"
                        z3="0.94631"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.28877"
                        y3="2.39071"
                        z3="0.99612"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.19409"
                        y3="-1.26918"
                        z3="0.92651"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.84013"
                        y3="-4.28568"
                        z3="1.37013"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.48915"
                        y3="-4.5553"
                        z3="0.13087"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.01791"
                        y3="-0.55598"
                        z3="1.1855"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.28932"
                        y3="1.90612"
                        z3="0.12367"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.72933"
                        y3="1.10844"
                        z3="2.33309"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.36132"
                        y3="0.06442"
                        z3="-0.20472"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.08825"
                        y3="3.38491"
                        z3="0.59158"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.24229"
                        y3="4.64005"
                        z3="0.01626"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.29674"
                        y3="3.32522"
                        z3="2.44144"/>
                  <atom elementType="O"
                        id="a15"
                        x3="0.39497"
                        y3="1.14354"
                        z3="1.89876"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-0.98432"
                        y3="3.43924"
                        z3="2.1173"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-1.11686"
                        y3="1.97215"
                        z3="-0.2910"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-1.90609"
                        y3="-1.21269"
                        z3="-0.2412"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-3.63666"
                        y3="0.06807"
                        z3="-1.0620"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-0.48112"
                        y3="-1.27385"
                        z3="-2.28353"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-1.4513"
                        y3="0.03426"
                        z3="-4.12815"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-3.49494"
                        y3="1.19855"
                        z3="-3.94216"/>
                  <atom elementType="N"
                        id="a23"
                        x3="-3.07994"
                        y3="1.83904"
                        z3="2.71959"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.70607"
                        y3="-3.40391"
                        z3="0.22003"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.79318"
                        y3="-3.3053"
                        z3="-0.19729"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.08985"
                        y3="-1.97917"
                        z3="0.69585"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.35023"
                        y3="-2.19011"
                        z3="0.71108"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.50037"
                        y3="-1.41563"
                        z3="0.09417"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.58318"
                        y3="-0.90212"
                        z3="-1.57296"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.15572"
                        y3="-0.5839"
                        z3="-0.00544"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.65836"
                        y3="-0.10798"
                        z3="-2.04946"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.55322"
                        y3="0.3889"
                        z3="-3.38327"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.50479"
                        y3="-0.76206"
                        z3="-3.55554"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.4802"
                        y3="0.80383"
                        z3="2.28304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.35306"
                        y3="-3.74093"
                        z3="-0.61142"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.87028"
                        y3="-3.03226"
                        z3="-1.26341"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.64038"
                        y3="-2.05866"
                        z3="1.64863"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.65065"
                        y3="-2.6105"
                        z3="1.6885"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1491"
                        y3="-0.8040"
                        z3="-0.75779"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.28982"
                        y3="-2.11579"
                        z3="-0.23803"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.06528"
                        y3="-4.9165"
                        z3="1.33796"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.65392"
                        y3="-5.08668"
                        z3="-0.68593"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.34734"
                        y3="-1.01703"
                        z3="-4.19263"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.2912"
                        y3="1.51524"
                        z3="-3.39183"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.34896"
                        y3="1.5416"
                        z3="-4.89026"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.24703"
                        y3="1.96074"
                        z3="2.65988"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.5565"
                        y3="4.96193"
                        z3="-0.62623"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.35833"
                        y3="0.18444"
                        z3="1.51808"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.82918"
                        y3="3.0635"
                        z3="2.53946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">549.1363830000001</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>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </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-14062.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=000132196-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=21GB</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">000132196</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">32 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">31.9720718 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000390 0.000108 0.066711 0.021396</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.199130e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">5005.2817699225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">924</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">144</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="S"
                                 id="a1"
                                 x3="-4.038966"
                                 y3="-0.709681"
                                 z3="1.594847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="4.271142"
                                 y3="0.570145"
                                 z3="0.813961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.749003"
                                 y3="3.315163"
                                 z3="0.946313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.288767"
                                 y3="2.390707"
                                 z3="0.996116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.194087"
                                 y3="-1.269181"
                                 z3="0.926512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.840125"
                                 y3="-4.285675"
                                 z3="1.370133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.489154"
                                 y3="-4.555299"
                                 z3="0.13087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.017913"
                                 y3="-0.555983"
                                 z3="1.185501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.289316"
                                 y3="1.906119"
                                 z3="0.123672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.729328"
                                 y3="1.108435"
                                 z3="2.333088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="5.361325"
                                 y3="0.064424"
                                 z3="-0.204715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.088245"
                                 y3="3.384907"
                                 z3="0.591579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.242288"
                                 y3="4.640051"
                                 z3="0.016263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.296738"
                                 y3="3.325218"
                                 z3="2.441437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.394973"
                                 y3="1.143541"
                                 z3="1.898764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-0.984323"
                                 y3="3.439237"
                                 z3="2.117304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-1.116857"
                                 y3="1.972147"
                                 z3="-0.291004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-1.906093"
                                 y3="-1.212689"
                                 z3="-0.241202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-3.636662"
                                 y3="0.068073"
                                 z3="-1.061998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-0.481123"
                                 y3="-1.273848"
                                 z3="-2.283528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-1.451298"
                                 y3="0.03426"
                                 z3="-4.128148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-3.494938"
                                 y3="1.198554"
                                 z3="-3.942162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-3.079937"
                                 y3="1.83904"
                                 z3="2.719585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.706074"
                                 y3="-3.403913"
                                 z3="0.220034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.793177"
                                 y3="-3.305302"
                                 z3="-0.197292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.089849"
                                 y3="-1.979171"
                                 z3="0.695849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.350226"
                                 y3="-2.190112"
                                 z3="0.711083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.500365"
                                 y3="-1.41563"
                                 z3="0.094173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.583181"
                                 y3="-0.902123"
                                 z3="-1.572955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.155725"
                                 y3="-0.583904"
                                 z3="-0.005441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.658362"
                                 y3="-0.10798"
                                 z3="-2.04946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-2.553221"
                                 y3="0.388902"
                                 z3="-3.383273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.504788"
                                 y3="-0.762062"
                                 z3="-3.555539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.480197"
                                 y3="0.803833"
                                 z3="2.283044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.353059"
                                 y3="-3.740933"
                                 z3="-0.61142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.870281"
                                 y3="-3.032255"
                                 z3="-1.263408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.640379"
                                 y3="-2.058657"
                                 z3="1.648626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.650652"
                                 y3="-2.610502"
                                 z3="1.688499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.149097"
                                 y3="-0.803999"
                                 z3="-0.757786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.289817"
                                 y3="-2.115791"
                                 z3="-0.238034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.065284"
                                 y3="-4.916498"
                                 z3="1.337963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.653922"
                                 y3="-5.086684"
                                 z3="-0.685929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.347342"
                                 y3="-1.017027"
                                 z3="-4.19263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.291203"
                                 y3="1.515238"
                                 z3="-3.391827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.348955"
                                 y3="1.541603"
                                 z3="-4.890262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.247027"
                                 y3="1.960743"
                                 z3="2.659883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.556497"
                                 y3="4.961925"
                                 z3="-0.626226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.35833"
                                 y3="0.184436"
                                 z3="1.518076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.829181"
                                 y3="3.063498"
                                 z3="2.539462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a13 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">549.1363830000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 8.444266 0.000000 7.918111 3.141584 0.000000 4.902538 4.913288 3.175712 0.000000 4.321857 4.474166 5.248257 3.692259 0.000000 4.803209 7.072013 8.416306 6.709543 3.219570 0.000000 6.891452 5.871648 8.012262 7.221956 3.620610 2.652171 0.000000 7.070412 1.725337 3.887839 4.433168 2.923990 5.369278 4.409521 0.000000 7.918995 1.795914 1.718744 3.714655 4.506387 7.546142 6.707500 2.695011 0.000000 8.985184 1.675541 3.273298 5.349111 5.310360 7.812971 6.886681 2.648808 2.755259 0.000000 9.602246 1.575422 4.326245 6.227128 5.455138 7.737021 6.037232 2.794492 2.791577 2.815994 0.000000 6.637808 4.254782 1.699652 1.745923 4.751024 7.947489 7.963658 4.427977 2.692669 4.633861 5.469818 0.000000 9.172144 4.273055 1.692233 4.299769 6.711118 9.907959 9.361681 5.330688 2.736445 4.477865 5.047327 2.558569 0.000000 8.414849 3.344932 1.592329 3.977199 5.747168 8.728518 8.408842 4.088868 2.717707 2.641625 4.679468 2.881489 2.759206 0.000000 4.815248 4.065743 3.341341 1.684546 2.608995 5.592969 6.066256 3.205767 3.479899 4.356203 5.500343 2.685718 4.886368 3.670756 0.000000 5.178545 6.127830 3.914631 1.685312 4.997583 7.762301 8.600966 5.731312 4.958731 6.174545 7.553038 2.574165 4.870377 4.294828 2.687087 0.000000 4.391737 5.676010 4.275455 1.586696 3.702314 6.480455 7.041081 5.066343 4.426136 6.466045 6.753791 2.763570 5.119987 5.364406 2.786988 2.823095 0.000000 2.858888 6.515374 6.601633 4.138981 2.403644 3.629867 4.779036 5.168421 6.070615 7.486214 7.378869 5.549547 7.799146 7.406659 3.927617 5.296473 3.281548 0.000000 2.797423 8.142768 7.440002 4.564960 4.518524 5.717605 7.005176 7.051529 7.263153 9.088385 9.038734 6.005035 8.329801 8.423484 5.116329 5.339252 3.251053 2.304111 0.000000 5.293234 5.964794 6.474922 4.921588 3.280288 4.748602 4.525398 4.979231 5.488444 7.357800 6.344023 5.695011 7.357107 7.599272 4.909468 6.467898 3.861450 2.491059 3.640098 0.000000 6.324725 7.580101 7.359144 5.758681 5.473193 7.019007 6.917336 6.968292 6.637413 9.005640 7.861684 6.320754 7.772979 8.748354 6.400226 7.128647 4.311720 4.107319 3.765400 2.460693 0.000000 5.881819 9.128395 8.207559 6.007275 6.588066 8.083643 8.633515 8.472813 7.940891 10.345310 9.679264 6.807387 8.538340 9.560329 7.017895 6.931160 4.425457 4.694212 3.097324 4.236380 2.359372 0.000000 2.946311 7.699342 6.268969 3.326456 4.857508 6.659573 8.274395 6.728545 6.878274 7.852884 9.108002 4.928677 7.424563 6.553478 3.637646 2.704620 3.596533 4.411034 4.212676 6.440112 7.266440 6.705320 0.000000 4.500796 6.396762 7.590192 5.861234 2.422082 1.455404 2.480457 4.786534 6.645966 7.373593 7.001650 7.031764 8.963060 8.138694 4.970893 7.106740 5.415895 2.540521 4.720873 3.294784 5.593128 6.803260 6.274674 0.000000 5.770495 5.304523 6.997403 5.919404 2.401590 2.466907 1.467844 3.797410 5.787282 6.432510 5.676538 6.743017 8.316994 7.562705 4.933986 7.348855 5.613241 3.415701 5.634789 3.178526 5.625120 7.259249 7.069189 1.559371 0.000000 3.334231 5.937439 6.544424 4.452834 1.485188 2.415985 3.688752 4.374806 5.882172 6.787981 6.826781 5.790363 7.939984 7.101110 3.661015 5.602751 4.072778 1.460073 3.710457 3.121653 5.239799 6.115025 4.757593 1.550346 2.470245 0.000000 5.658278 4.020119 5.685065 4.873545 1.493714 3.102155 2.439274 2.382568 4.569927 4.992959 4.691539 5.582450 7.121362 6.099336 3.665561 6.254370 4.941161 3.530696 5.754326 3.627819 6.017850 7.524052 6.316209 2.437788 1.542432 2.449223 0.000000 6.746350 2.756274 4.813353 4.804265 2.456248 4.585205 3.298699 1.482513 3.414283 4.043751 3.234963 5.028583 6.101458 5.349719 3.773404 6.309187 4.970884 4.423860 6.418817 3.816128 5.962031 7.685676 6.973194 3.774965 2.563260 3.683643 1.517636 0.000000 4.012840 6.491382 6.549811 4.372455 3.088810 4.545583 5.068329 5.375775 5.874180 7.690727 7.143701 5.495485 7.518408 7.602589 4.488949 5.729228 3.181554 1.405094 2.327905 1.362947 2.724558 3.698757 5.308498 3.200481 3.648944 2.559469 3.934542 4.440535 0.000000 1.832173 7.560529 7.139634 4.250985 3.543922 4.577916 6.112729 6.287522 6.910531 8.396832 8.544014 5.841162 8.259827 7.931124 4.383779 5.040506 3.282061 1.418638 1.331423 3.580391 4.503766 4.334743 3.647214 3.742203 4.799650 2.589676 4.837035 5.717783 2.243047 0.000000 3.943233 7.528417 7.066269 4.597168 4.282670 5.696730 6.460215 6.548723 6.644845 8.675503 8.230929 5.763021 7.850394 8.210860 5.145642 5.722506 3.129750 2.248575 1.401123 2.480807 2.407941 2.447287 5.168404 4.452550 5.056334 3.674005 5.293831 5.737384 1.419061 2.156823 0.000000 5.309991 8.013835 7.444588 5.321092 5.373192 6.883403 7.289384 7.266639 6.981107 9.286013 8.535137 6.167315 7.950914 8.761919 6.096002 6.482463 3.759246 3.585593 2.581684 2.875372 1.376533 1.361883 6.294855 5.548082 5.915742 4.938468 6.217070 6.394349 2.425897 3.566386 1.427236 0.000000 6.246570 6.608844 6.890398 5.541135 4.564469 6.065521 5.652792 5.910106 5.920389 8.097571 6.806055 6.077310 7.482057 8.192752 5.847248 7.075452 4.302060 3.626507 4.088460 1.371312 1.363045 3.596455 7.264593 4.612466 4.408016 4.460712 4.866669 4.772682 2.261236 4.434231 2.708132 2.355944 0.000000 1.754013 7.892786 6.848106 3.789403 4.431470 5.805728 7.618832 6.728977 7.190565 8.215326 9.214564 5.513044 8.065152 7.232518 3.908966 3.633485 3.684570 3.593881 3.428576 5.845065 6.768460 6.237725 1.192657 5.445814 6.426413 3.997257 5.896419 6.744204 4.623601 2.695971 4.503044 5.756614 6.737517 0.000000 4.611963 7.228329 8.309148 6.427589 3.296734 2.118112 3.048337 5.698967 7.347190 8.317567 7.728461 7.627894 9.578731 8.992833 5.763222 7.690042 5.726931 2.614369 4.463899 3.105274 5.160340 6.330878 6.724121 1.106114 2.228813 2.209533 3.385529 4.555631 3.006052 3.685600 4.119481 5.116551 4.273298 5.792887 0.000000 6.137156 5.372020 6.978695 5.988101 2.891612 3.381137 2.155615 4.091626 5.671266 6.706142 5.556953 6.683446 8.131928 7.747970 5.259517 7.533192 5.471593 3.473324 5.474042 2.441093 4.795829 6.643087 7.429534 2.196275 1.103224 2.964757 2.199583 2.667148 3.263856 4.877051 4.649794 5.283797 3.506915 6.798496 2.422923 0.000000 2.752426 6.523293 6.974085 4.695686 2.123673 2.382766 4.281446 4.916523 6.507444 7.146477 7.547596 6.180221 8.448534 7.347774 3.802538 5.556699 4.503734 2.087514 3.981910 4.173923 6.147127 6.730953 4.290842 2.173365 3.299050 1.103261 3.136875 4.469404 3.423365 2.684606 4.303170 5.669553 5.482158 3.461396 2.832033 3.966264 0.000000 5.999470 4.212873 6.072127 5.408589 2.121638 3.018531 2.496903 2.518622 5.053095 4.870753 4.950614 6.120822 7.609218 6.205585 3.964061 6.612587 5.707732 4.281129 6.534194 4.701926 7.102833 8.525863 6.575716 2.887914 2.184998 2.982328 1.105588 2.166012 4.900338 5.484322 6.229170 7.238221 5.963437 6.191670 3.948390 3.082306 3.337216 0.000000 6.620869 2.976867 4.497926 4.384689 2.622083 5.058217 3.911200 2.143063 3.069496 4.457409 3.373197 4.526933 5.606416 5.348134 3.731906 6.007455 4.311766 4.108339 5.859015 3.076801 5.002486 6.782743 6.813264 3.983426 2.899860 3.739633 2.171884 1.106036 3.821522 5.362425 5.026383 5.516157 3.856460 6.597024 4.572975 2.618425 4.661021 3.081592 0.000000 7.684247 3.046957 5.584838 5.885398 3.414156 4.934675 3.054452 2.129175 4.038142 4.367893 3.007589 5.982713 6.760793 6.064997 4.854820 7.394202 6.011058 5.273811 7.309192 4.371831 6.498760 8.410609 8.059899 4.223296 2.765829 4.480209 2.160639 1.106265 5.196260 6.629162 6.534019 7.092750 5.218951 7.791863 4.933234 2.783065 5.279165 2.577427 1.814437 0.000000 5.792534 7.013018 8.708263 7.318610 3.679604 0.999676 2.000954 5.342606 7.699087 7.763916 7.525791 8.414336 10.198752 8.969210 6.103311 8.442175 7.156310 4.427250 6.584869 5.153350 7.503960 8.777022 7.525577 1.987031 2.385354 3.176466 3.135256 4.515047 5.185813 5.488800 6.428105 7.525103 6.434195 6.728818 2.615418 3.345562 3.277910 2.895674 5.119404 4.645905 0.000000 7.534525 6.410868 8.628699 7.906623 4.393679 3.330057 0.988271 5.088219 7.226981 7.546661 6.364772 8.586028 9.880554 9.123561 6.861581 9.354666 7.593436 5.280088 7.396163 4.652790 6.907628 8.753173 9.053872 3.036786 2.037884 4.369694 3.230171 3.847293 5.364345 6.623503 6.726255 7.413350 5.621125 8.358957 3.295229 2.273379 5.046931 3.430655 4.311815 3.420960 2.660972 0.000000 7.268359 6.556011 7.137547 6.240222 5.127639 6.560371 5.702259 6.022359 5.985855 8.142750 6.497155 6.543288 7.622206 8.459602 6.463389 7.838807 5.128521 4.553025 5.181755 2.096898 2.084339 4.442370 8.226912 5.126257 4.625764 5.185409 5.140847 4.813634 3.256197 5.476461 3.801815 3.323396 1.094083 7.739505 4.809999 3.593738 6.257499 6.231008 3.884566 5.050175 6.779646 5.528672 0.000000 5.466334 9.586220 8.463078 6.003331 6.820474 8.260557 9.092488 8.869333 8.365153 10.691591 10.268098 6.949939 8.839288 9.740629 7.077341 6.707291 4.460980 4.801747 2.819719 4.850158 3.286415 1.018428 6.238699 7.077905 7.700232 6.258487 7.898684 8.177260 4.060211 4.142863 2.665137 2.071059 4.421520 5.776503 6.632548 7.200748 6.723523 8.839518 7.334473 8.977898 9.033080 9.287183 5.345068 0.000000 6.899350 9.568060 8.625324 6.688436 7.368074 8.913133 9.262358 9.047197 8.327007 10.845417 10.000269 7.289519 8.781734 10.054866 7.763139 7.635344 5.130380 5.593008 4.112137 4.790228 2.540473 1.018768 7.620408 7.586704 7.916673 6.978828 8.208719 8.234341 4.482664 5.330722 3.356814 2.057408 3.895850 7.212340 7.085004 7.202513 7.657556 9.247494 7.266896 8.893427 9.554075 9.308028 4.549274 1.770264 0.000000 8.770584 2.311227 2.648557 4.850404 5.464733 8.158450 7.514025 3.165191 2.711561 1.032394 3.611593 4.035347 3.895756 1.677069 4.010666 5.463274 6.122019 7.506521 8.921163 7.566723 9.069708 10.203232 7.328218 7.698416 6.915472 6.918280 5.423917 4.586239 7.752693 8.269215 8.610570 9.232215 8.284014 7.822432 8.635479 7.191985 7.199984 5.346123 4.870890 5.092377 8.224351 8.221002 8.428024 10.474877 10.718177 0.000000 8.977773 4.929693 2.285118 4.163974 6.842416 10.051895 9.606767 5.826025 3.230684 5.322417 5.659527 2.475035 0.993330 3.554901 5.062392 4.731061 4.748123 7.628159 7.905372 7.131525 7.253121 7.859915 7.260596 9.019300 8.464061 7.951260 7.375305 6.418359 7.240186 7.985679 7.411092 7.390742 7.121543 7.886397 9.540681 8.194891 8.489835 7.969953 5.781796 7.126185 10.407450 10.089239 7.303935 8.149797 8.047047 4.760619 0.000000 4.487934 3.994327 3.980412 2.357713 1.577950 4.630343 5.066379 2.780685 3.674130 4.541326 5.292671 3.410892 5.515901 4.399017 1.032545 3.571487 2.940214 3.189769 4.757130 4.157339 5.931033 6.759461 4.000377 3.961580 3.912780 2.730288 2.696956 3.029195 3.808484 3.906409 4.681159 5.704573 5.232820 3.962716 4.782481 4.283205 3.007216 3.083962 3.059967 4.119294 5.121662 5.858404 5.835734 6.891759 7.526796 4.425037 5.679293 0.000000 4.473514 6.812349 4.853991 2.281982 5.046516 7.507057 8.652094 6.199046 5.777074 6.846817 8.260044 3.522631 5.879783 5.133532 3.007256 1.016456 3.116086 5.101351 5.020963 6.625033 7.333219 6.947245 1.759583 6.961934 7.411356 5.419781 6.407185 6.692309 5.718272 4.641098 5.639505 6.538845 7.316964 2.810283 7.513656 7.675097 5.202471 6.710265 6.454152 7.793822 8.260464 9.431894 8.167558 6.605971 7.734771 6.176639 5.732345 3.757317 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N6O13P3S</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="S"
                                 id="a1"
                                 x3="-3.746744"
                                 y3="-1.065703"
                                 z3="-2.405603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.818786"
                                 y3="1.49405"
                                 z3="0.335941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="3.670303"
                                 y3="-1.643874"
                                 z3="0.305417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="0.653056"
                                 y3="-2.159829"
                                 z3="-0.540255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.467913"
                                 y3="1.335845"
                                 z3="-0.935811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.508079"
                                 y3="3.561662"
                                 z3="-2.053438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.915808"
                                 y3="4.888235"
                                 z3="-0.398479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.355823"
                                 y3="1.932621"
                                 z3="-0.466671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.339309"
                                 y3="-0.105531"
                                 z3="0.996811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.839026"
                                 y3="1.145543"
                                 z3="-0.94667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.291373"
                                 y3="2.4748"
                                 z3="1.474688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="2.160281"
                                 y3="-2.42402"
                                 z3="0.300413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.408155"
                                 y3="-2.571027"
                                 z3="1.513562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="4.542397"
                                 y3="-1.478445"
                                 z3="-1.016549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.965424"
                                 y3="-0.781098"
                                 z3="-1.456346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.776861"
                                 y3="-3.457224"
                                 z3="-1.608766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-0.57883"
                                 y3="-2.092492"
                                 z3="0.457505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-2.578684"
                                 y3="0.410171"
                                 z3="-0.253702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-3.76732"
                                 y3="-1.464821"
                                 z3="0.363126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-1.897147"
                                 y3="1.186737"
                                 z3="2.012975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-2.679878"
                                 y3="-0.330587"
                                 z3="3.784999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-3.926407"
                                 y3="-2.285009"
                                 z3="3.345642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a23"
                                 x3="-1.556692"
                                 y3="-2.976459"
                                 z3="-2.888752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.325038"
                                 y3="2.882785"
                                 z3="-0.779145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.087454"
                                 y3="3.475612"
                                 z3="-0.038482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.941864"
                                 y3="1.415198"
                                 z3="-1.099985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.099311"
                                 y3="2.681472"
                                 z3="-0.621602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.261985"
                                 y3="2.523512"
                                 z3="0.340924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.5164"
                                 y3="0.334718"
                                 z3="1.147982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.343606"
                                 y3="-0.715918"
                                 z3="-0.652894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.246797"
                                 y3="-0.830288"
                                 z3="1.498718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.297155"
                                 y3="-1.16879"
                                 z3="2.884317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.037317"
                                 y3="0.775186"
                                 z3="3.313543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.450262"
                                 y3="-2.206031"
                                 z3="-2.714389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.246133"
                                 y3="2.936487"
                                 z3="-0.169073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1854"
                                 y3="3.313185"
                                 z3="1.048315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.205281"
                                 y3="1.200168"
                                 z3="-2.149537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.441521"
                                 y3="3.146706"
                                 z3="-1.564351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.987895"
                                 y3="1.858801"
                                 z3="1.18137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.571226"
                                 y3="3.514614"
                                 z3="0.722905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.104258"
                                 y3="4.47063"
                                 z3="-1.953153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.207037"
                                 y3="5.474036"
                                 z3="0.342265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.56791"
                                 y3="1.408859"
                                 z3="4.071918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.344158"
                                 y3="-2.945383"
                                 z3="2.692505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.904378"
                                 y3="-2.485059"
                                 z3="4.344332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.859183"
                                 y3="0.154055"
                                 z3="-1.233696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.776906"
                                 y3="-3.133365"
                                 z3="2.035104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.434794"
                                 y3="0.079257"
                                 z3="-1.245706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.004911"
                                 y3="-3.512871"
                                 z3="-2.256004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a42" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a10 a46" order="S"/>
                           <bond atomRefs2="a13 a47" order="S"/>
                           <bond atomRefs2="a15 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 N 6 O 13 P 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">549.1363830000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1253127 0.0822887 0.0701407</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 157835 LenC2= 24584 LenP2D= 70517.</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= 402 RedAO= T EigKep= 1.29D-03 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 383 383 383 384 384 MxSgAt= 49 MxSgA2= 49.</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">-3152.74267021826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3150.19818340341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.544486814847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3152.91576044225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.717577038842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.79191980429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876159362037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3153.95640256735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164482763055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.02329593723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066893369885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.03983845035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016542513122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04093063419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001092183838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04190242368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000971789485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04197732914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074905462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04200294723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025618096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04226681122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263863990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04225301410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013797126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227335788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020343786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227364281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000284926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227474475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227477618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227477956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227478013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227478030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3154.04227478012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000179</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">-3154.04227478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.142435746056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.745138892811e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.149629137349e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      509740 IEndB=      509740 NGot=  2818572288 MDV=  2818241195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818241195 LenY=  2818079150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 2818571392 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 6.19D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 3.12D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 1.20D+00 8.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 1.74D-03 3.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">140 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 7.06D-07 4.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 9.60D-11 8.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 2.25D-14 1.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 761 with 150 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 290.35 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">285.381 17.586 295.586 -4.064 3.518 290.094</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.977 48.593 562.297 -31.792 3.250 616.696</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">PT10191.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T17:50:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="144">-88.19797 -76.57231 -76.54935 -76.54638 -18.83567 -18.83200 -18.82914 -18.82788 -18.82670 -18.81916 -18.80243 -18.79791 -18.79588 -18.79259 -18.78926 -18.77320 -18.76823 -14.11493 -14.07300 -14.05412 -14.05313 -14.03682 -14.02672 -10.04952 -10.04361 -10.02747 -10.01782 -10.01530 -10.00580 -10.00335 -10.00282 -9.99450 -9.98906 -9.97535 -7.79804 -6.53895 -6.51653 -6.51431 -5.82210 -5.81622 -5.80605 -4.75573 -4.75534 -4.75475 -4.73357 -4.73252 -4.73227 -4.73118 -4.73035 -4.73007 -1.03090 -1.02263 -1.00465 -1.00033 -0.99459 -0.98780 -0.96235 -0.95940 -0.95209 -0.94230 -0.94026 -0.93755 -0.92320 -0.90440 -0.89851 -0.89793 -0.89418 -0.87197 -0.82741 -0.80701 -0.75987 -0.74593 -0.72830 -0.68128 -0.65540 -0.64204 -0.63236 -0.61496 -0.60168 -0.58912 -0.58253 -0.57222 -0.55990 -0.54339 -0.53614 -0.52547 -0.52280 -0.51794 -0.50763 -0.50613 -0.49629 -0.49151 -0.48201 -0.47988 -0.46927 -0.45548 -0.44323 -0.43901 -0.43503 -0.43137 -0.42576 -0.42293 -0.41423 -0.41262 -0.40684 -0.40167 -0.39347 -0.38904 -0.38604 -0.38554 -0.38337 -0.37216 -0.36572 -0.35423 -0.35215 -0.34794 -0.34319 -0.33837 -0.33336 -0.32883 -0.32394 -0.32289 -0.31596 -0.31158 -0.30515 -0.30309 -0.30249 -0.30083 -0.29180 -0.29059 -0.28933 -0.28852 -0.28417 -0.27986 -0.27840 -0.27419 -0.26835 -0.26741 -0.26551 -0.26066 -0.25772 -0.25625 -0.23608 -0.23225</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="258">-0.12062 -0.11513 -0.10070 -0.07547 -0.07448 -0.06837 -0.05585 -0.04966 -0.04201 -0.03191 -0.02542 -0.01848 -0.01569 -0.00425 0.01146 0.01898 0.03071 0.03394 0.03549 0.04139 0.04699 0.04925 0.06036 0.06256 0.06748 0.07105 0.07720 0.08156 0.08747 0.09079 0.09368 0.09876 0.10222 0.10790 0.11760 0.12106 0.12897 0.13493 0.14371 0.14974 0.15358 0.15768 0.16017 0.17412 0.18087 0.18473 0.19175 0.19696 0.20395 0.21268 0.21799 0.22645 0.23320 0.24039 0.24692 0.25029 0.25370 0.26070 0.26558 0.27139 0.27877 0.28343 0.29622 0.30160 0.30472 0.31237 0.31333 0.31961 0.32133 0.32531 0.32837 0.33633 0.34429 0.34843 0.36132 0.36525 0.37008 0.37858 0.38180 0.38507 0.38977 0.39797 0.40150 0.40741 0.41286 0.41636 0.41932 0.43226 0.43802 0.44666 0.44901 0.44948 0.45646 0.46460 0.46814 0.47759 0.48408 0.48643 0.49410 0.50814 0.51229 0.51954 0.53064 0.53839 0.54055 0.55739 0.56079 0.56621 0.56984 0.58363 0.58734 0.58970 0.59305 0.60002 0.60443 0.61183 0.61685 0.61874 0.62657 0.63122 0.64045 0.64743 0.65719 0.66628 0.67057 0.67724 0.68788 0.68925 0.70315 0.71050 0.71136 0.72013 0.72453 0.73363 0.74877 0.76371 0.76681 0.77440 0.77766 0.78337 0.78938 0.79757 0.80149 0.80669 0.80948 0.81266 0.82667 0.83546 0.85330 0.86661 0.87892 0.88182 0.89243 0.89635 0.90308 0.90493 0.91202 0.92737 0.93424 0.94368 0.94964 0.95723 0.96745 0.97173 0.97645 0.98786 1.00045 1.00807 1.02287 1.02908 1.03555 1.04660 1.05604 1.06637 1.07107 1.08307 1.09208 1.10755 1.11835 1.12506 1.13769 1.13925 1.16809 1.19158 1.22836 1.24076 1.26040 1.29459 1.29850 1.31692 1.34010 1.36371 1.40700 1.42672 1.44282 1.46375 1.47781 1.49447 1.51768 1.54521 1.56782 1.58047 1.65271 1.68672 1.74728 1.75574 1.77986 1.81722 4.54705 4.57539 4.57951 4.58996 4.63516 4.64550 4.67096 4.67958 4.70312 5.06264 5.07035 5.11624 6.05416 6.12464 6.19813 7.41557 22.32347 22.38543 22.38836 22.43432 22.46747 22.48199 22.52583 22.55495 22.57818 22.60348 22.68365 31.42050 31.43470 31.47292 31.49894 31.51644 31.54012 41.35584 41.37133 41.41167 41.43095 41.44014 41.45234 41.46461 41.46731 41.49452 41.51206 41.51945 41.53430 41.55351 166.37534 166.45995 166.54410 191.67688</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S P P P O O O O O O O O O O O O O N N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.432790 1.433797 1.554462 1.426626 -0.397094 -0.442237 -0.460972 -0.506681 -0.740180 -0.671743 -0.567598 -0.803848 -0.637335 -0.630043 -0.694353 -0.655116 -0.601840 -0.151724 0.045437 -0.081548 -0.044694 -0.598617 -0.019729 -0.134676 -0.270805 -0.002624 0.051136 -0.314165 0.202078 -0.264134 -0.057445 0.157664 -0.371363 -0.255205 0.254103 0.308749 0.274189 0.280080 0.257848 0.253824 0.377176 0.375393 0.249968 0.352865 0.344439 0.447357 0.422926 0.453960 0.418903</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S P P P O O O O O O O O O O O O O N N N N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.432790 1.433797 1.554462 1.426626 -0.397094 -0.065062 -0.085578 -0.506681 -0.740180 -0.224386 -0.567598 -0.803848 -0.214409 -0.630043 -0.240393 -0.236213 -0.601840 -0.151724 0.045437 -0.081548 -0.044694 0.098687 -0.019729 0.119427 0.037944 0.271566 0.331216 0.197506 0.202078 -0.264134 -0.057445 0.157664 -0.121395 -0.255205</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">-4.44379825e+00 1.05411521e+00 1.21719392e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.85380634e+02 1.75863248e+01 2.95586231e+02 -4.06372496e+00 3.51805462e+00 2.90094215e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.1461 -2.9061 0.0007 0.0008 0.0016 7.0609 13.9581 25.3938 30.2061</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        id="a24"
                        x3="-0.706074"
                        y3="-3.403913"
                        z3="0.220034"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.793177"
                        y3="-3.305302"
                        z3="-0.197292"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.089849"
                        y3="-1.979171"
                        z3="0.695849"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.350226"
                        y3="-2.190112"
                        z3="0.711083"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.500365"
                        y3="-1.41563"
                        z3="0.094173"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.583181"
                        y3="-0.902123"
                        z3="-1.572955"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.155725"
                        y3="-0.583904"
                        z3="-0.005441"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.658362"
                        y3="-0.10798"
                        z3="-2.04946"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.553221"
                        y3="0.388902"
                        z3="-3.383273"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.504788"
                        y3="-0.762062"
                        z3="-3.555539"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.480197"
                        y3="0.803833"
                        z3="2.283044"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.353059"
                        y3="-3.740933"
                        z3="-0.61142"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.870281"
                        y3="-3.032255"
                        z3="-1.263408"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.640379"
                        y3="-2.058657"
                        z3="1.648626"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.650652"
                        y3="-2.610502"
                        z3="1.688499"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.149097"
                        y3="-0.803999"
                        z3="-0.757786"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.289817"
                        y3="-2.115791"
                        z3="-0.238034"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.065284"
                        y3="-4.916498"
                        z3="1.337963"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.653922"
                        y3="-5.086684"
                        z3="-0.685929"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.347342"
                        y3="-1.017027"
                        z3="-4.19263"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.291203"
                        y3="1.515238"
                        z3="-3.391827"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.348955"
                        y3="1.541603"
                        z3="-4.890262"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.247027"
                        y3="1.960743"
                        z3="2.659883"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.556497"
                        y3="4.961925"
                        z3="-0.626226"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.35833"
                        y3="0.184436"
                        z3="1.518076"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.829181"
                        y3="3.063498"
                        z3="2.539462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a42" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a10 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">549.1363830000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N6O13P3S/c12-2-34-11-16-5-8(13)14-3-15-9(5)17(11)10-7(19)6(18)4(28-10)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,18-21,23,25H,1,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,34,33,27,31,25,24,32,29,26,30,23,22,21,20,19,18,7,6,15,16,17,10,11,13,14,8,5,12,9,4,2,3,1/E:(20,21)/CRV:2.2,3.3,5.3,8.3,9.3,11.3,12.1,14.2,15.2,16.2,22.1,24.1,26.1,31.4,32.4,33.4/rA:49SP4P4P4OOOOOOO1OOO1OOO1NN2N2N2NN1CCCCCC3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;;s2;s2s3;s2;s2;s3s4;s3;s3;s4;s4;s4;;;;;;;s6;s7s24;s5s18s24;s5s25;s8s27;s18s20;s1s18s19;s19s29;s21s22s31;s20s21;s1s23;s24;s25;s26;s27;s28;s28;s6;s7;s33;s22;s22;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
