<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="P"
                        id="a1"
                        x3="-2.9431"
                        y3="-1.1891"
                        z3="-2.3001"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-4.7766"
                        y3="0.5191"
                        z3="-0.3127"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.1261"
                        y3="2.0111"
                        z3="1.6265"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.9851"
                        y3="-1.4134"
                        z3="-0.4687"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4363"
                        y3="-1.6407"
                        z3="2.8172"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.3527"
                        y3="-2.9538"
                        z3="2.4410"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.6421"
                        y3="-0.9075"
                        z3="-1.3828"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.8798"
                        y3="-2.7862"
                        z3="-2.5448"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.0507"
                        y3="-0.3688"
                        z3="-3.5515"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.4763"
                        y3="0.8196"
                        z3="0.5948"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.8912"
                        y3="0.0480"
                        z3="0.7575"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-5.1998"
                        y3="1.6335"
                        z3="-1.2221"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.5819"
                        y3="1.7410"
                        z3="2.0197"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-3.0471"
                        y3="3.3225"
                        z3="0.6838"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-4.0669"
                        y3="2.1353"
                        z3="2.7886"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.2711"
                        y3="-1.0234"
                        z3="-0.0009"/>
                  <atom elementType="N"
                        id="a17"
                        x3="5.3942"
                        y3="-0.4245"
                        z3="-0.3311"/>
                  <atom elementType="N"
                        id="a18"
                        x3="2.1795"
                        y3="1.1228"
                        z3="-0.3225"/>
                  <atom elementType="N"
                        id="a19"
                        x3="3.7996"
                        y3="2.8747"
                        z3="-0.8346"/>
                  <atom elementType="N"
                        id="a20"
                        x3="6.1495"
                        y3="2.4475"
                        z3="-0.9844"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.2209"
                        y3="-2.1100"
                        z3="1.6555"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7152"
                        y3="-1.8923"
                        z3="1.7525"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.1299"
                        y3="-1.2830"
                        z3="0.4296"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.1215"
                        y3="-1.8794"
                        z3="0.2844"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.3980"
                        y3="-1.7443"
                        z3="-0.2661"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.2504"
                        y3="0.3168"
                        z3="-0.2674"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.5815"
                        y3="-1.4217"
                        z3="-0.0502"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.5755"
                        y3="0.6681"
                        z3="-0.4695"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.3402"
                        y3="-1.0128"
                        z3="-1.1656"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.8344"
                        y3="2.0032"
                        z3="-0.7631"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.5548"
                        y3="2.3875"
                        z3="-0.6131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.0178"
                        y3="-3.1719"
                        z3="1.5208"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.9558"
                        y3="-0.9534"
                        z3="2.2659"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.2206"
                        y3="-0.2192"
                        z3="0.6789"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3754"
                        y3="-2.8813"
                        z3="-0.0829"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.2360"
                        y3="-1.6987"
                        z3="0.4330"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.2766"
                        y3="-2.7737"
                        z3="-0.6184"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.1004"
                        y3="-2.1534"
                        z3="3.5719"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.9902"
                        y3="-2.9768"
                        z3="3.3428"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.8814"
                        y3="-2.4455"
                        z3="0.1276"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2284"
                        y3="-1.2939"
                        z3="-1.7439"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.2425"
                        y3="-1.7845"
                        z3="-0.3949"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.2171"
                        y3="-3.1440"
                        z3="-3.1732"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.7506"
                        y3="3.1126"
                        z3="-0.6781"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.3121"
                        y3="3.4225"
                        z3="-1.1962"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.9235"
                        y3="1.7991"
                        z3="-0.9316"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.3141"
                        y3="0.7224"
                        z3="1.3307"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.3738"
                        y3="1.0408"
                        z3="2.6745"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.9464"
                        y3="4.2034"
                        z3="1.1034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
               </bondArray>
               <formula concise="C 11 H 18 N 5 O 12 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">487.06528299999997</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/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/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-25715.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=000003104.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000003104</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">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 27 28 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">7 8 9 29 10 11 12 29 10 13 14 15 23 24 21 38 22 39 25 43 47 48 49 24 26 27 27 28 26 31 30 31 30 45 46 22 23 32 24 33 25 34 35 36 37 28 40 30 41 42 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6166 1.617 1.5002 1.8083 1.6139 1.6154 1.4993 1.8068 1.6145 1.6162 1.617 1.5003 1.4378 1.4407 1.4148 0.9722 1.4168 0.9722 1.4166 0.9809 0.9809 0.981 0.9809 1.4614 1.3666 1.3705 1.3167 1.3723 1.3415 1.3508 1.3548 1.355 1.4057 1.0109 1.0111 1.5132 1.5198 1.0967 1.5233 1.0968 1.5182 1.0964 1.0969 1.0923 1.0948 1.3857 1.0815 1.3913 1.0965 1.095 1.0848</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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 7 8 8 9 10 10 10 11 11 12 10 10 10 13 13 14 23 21 22 1 1 2 2 3 3 24 24 26 27 26 30 30 30 45 5 5 5 22 22 23 6 6 6 21 21 24 4 4 4 21 21 25 4 4 4 16 16 22 7 7 7 23 23 36 16 16 18 16 16 17 17 17 26 1 1 1 2 2 41 19 19 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 10 11 13 14 16 16 16 17 18 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 9 29 9 29 29 11 12 29 12 29 29 13 14 15 14 15 15 24 38 39 25 43 3 47 48 49 26 27 27 28 31 31 45 46 46 22 23 32 23 32 32 21 24 33 24 33 33 21 25 34 25 34 34 16 22 35 22 35 35 23 36 37 36 37 37 18 28 28 17 40 40 26 30 30 2 41 42 41 42 42 20 28 28 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">103.0863 115.837 104.4062 114.6238 102.796 114.4952 103.75 115.4727 103.2206 115.0765 103.4219 114.3326 103.8494 103.6842 114.8364 103.3377 115.1202 114.5232 108.327 107.5758 107.501 118.8862 118.9274 132.182 118.9528 118.9703 118.9437 126.9113 126.0821 107.0066 104.8486 110.461 117.502 119.2305 120.3499 120.4196 110.9994 111.9992 108.7189 101.6164 111.23 112.1833 111.5746 110.7735 108.3724 101.7023 111.7024 112.6656 105.9984 109.5056 107.111 113.3961 111.3252 109.2639 109.2064 107.2251 107.6364 113.7604 106.7116 112.1303 109.0061 110.345 108.7152 109.5633 109.9103 109.2869 127.5416 105.2232 127.2352 112.1927 122.2987 125.5085 110.7289 132.3988 116.8723 124.4308 105.661 107.6934 105.7037 106.6678 105.2365 120.1967 119.0973 120.7059 128.8321 115.6411 115.5268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">8 9 29 7 9 29 7 7 7 8 8 8 9 9 9 11 12 29 10 12 29 10 10 10 11 11 11 12 12 12 13 14 15 10 14 15 10 13 15 24 24 24 23 23 23 38 38 38 39 39 39 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 28 28 27 27 31 31 26 26 31 31 30 30 45 45 46 46 5 5 5 23 23 23 32 32 32 5 5 5 22 22 22 32 32 32 6 6 6 21 21 21 33 33 33 4 4 4 21 21 21 34 34 34 16 16 18 18 17 17 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">7 7 7 8 8 8 29 29 29 29 29 29 29 29 29 10 10 10 11 11 11 29 29 29 29 29 29 29 29 29 10 10 10 13 13 13 14 14 14 23 23 23 24 24 24 21 21 21 22 22 22 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 28 28 26 26 31 31 30 30 31 31 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">25 25 25 43 43 43 2 41 42 2 41 42 2 41 42 3 3 3 47 47 47 1 41 42 1 41 42 1 41 42 2 2 2 48 48 48 49 49 49 21 25 34 16 22 35 22 23 32 21 24 33 23 36 37 4 22 35 4 22 35 18 28 18 28 17 40 17 40 16 40 26 30 16 28 19 44 20 28 18 44 19 28 19 28 6 24 33 6 24 33 6 24 33 4 25 34 4 25 34 4 25 34 4 16 35 4 16 35 4 16 35 7 36 37 7 36 37 7 36 37 17 30 17 30 19 20 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-47.1257 -173.1293 60.0006 -74.6143 52.1649 177.0413 63.0681 -174.7244 -62.6428 170.4095 -67.383 44.6986 -64.63 57.5775 169.659 -72.3646 54.4973 180.0 74.6983 -52.4119 -177.8169 -61.6852 176.1264 64.4634 -169.5682 68.2433 -43.4197 64.5496 -57.6389 -169.3019 -173.4302 -65.698 59.9932 -78.4451 173.5644 47.9528 172.9707 -78.9147 47.0797 -18.3007 -140.9705 100.6527 -129.9359 -6.2459 114.5793 -61.6018 -174.4133 61.0549 -61.5336 -174.0698 61.8559 179.9991 -59.6403 60.1985 33.6348 -86.0996 149.7113 -146.3944 93.8712 -30.3179 0.0221 -179.9765 -179.9533 0.0482 179.9778 -0.1106 -0.0466 179.865 0.0233 -179.8849 0.0086 179.983 179.9947 -0.0071 0.0155 -179.9783 179.9359 -0.021 -0.0018 179.992 0.0405 179.9968 179.999 -0.0447 85.1597 -156.7154 -36.3181 -155.5955 -37.4706 82.9267 -36.0319 82.093 -157.5097 153.8556 -85.9777 37.7194 35.3246 155.4913 -80.8116 -83.5607 36.606 160.3031 146.6804 -92.469 28.7427 27.9819 148.8325 -89.9558 -91.7366 29.114 150.3256 -62.3168 176.8426 56.7414 179.5292 58.6886 -61.4126 54.7128 -66.1278 173.7709 -0.0362 179.985 179.9653 -0.0135 -179.9454 0.0978 0.0277 -179.9291</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</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= 27495 NPrTT= 138252 LenC2= 21119 LenP2D= 61132.</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= 370 RedAO= T EigKep= 1.33D-03 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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 65 out of a maximum of 276</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">0.00189 0.00456 0.00504 0.00583 0.00627 0.00735 0.00794 0.00961 0.01130 0.01290 0.01469 0.01547 0.01619 0.01624 0.02057 0.02095 0.02205 0.02246 0.02288 0.02378 0.02511 0.02699 0.02910 0.03255 0.03591 0.03841 0.04084 0.04266 0.04406 0.04649 0.05173 0.05284 0.05403 0.05718 0.05898 0.05970 0.06223 0.06272 0.06556 0.07210 0.07287 0.08015 0.08075 0.08741 0.09053 0.09251 0.10247 0.10447 0.10973 0.11198 0.11896 0.12569 0.12809 0.13248 0.14191 0.14265 0.14357 0.14942 0.15125 0.15670 0.15888 0.15999 0.16002 0.16058 0.16121 0.16529 0.16621 0.17407 0.17509 0.17931 0.18593 0.18902 0.19713 0.20261 0.21026 0.21374 0.23166 0.23618 0.23697 0.24096 0.24192 0.24929 0.25018 0.25054 0.25196 0.25815 0.26765 0.27877 0.29009 0.30011 0.30427 0.31129 0.32167 0.33998 0.34052 0.34080 0.34131 0.34280 0.34311 0.34372 0.34614 0.35026 0.35382 0.35820 0.37156 0.37604 0.38783 0.40132 0.41267 0.42000 0.42894 0.43700 0.45030 0.45398 0.45788 0.45818 0.46066 0.46440 0.47961 0.48421 0.48955 0.49717 0.50619 0.51024 0.51180 0.51718 0.52388 0.52711 0.53238 0.53617 0.54419 0.55442 0.57311 0.61634 0.63433 0.71424 0.75963 0.76491 0.98025 3.91823 9.14044</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.96470330D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00087116 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</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">0.000383 0.000054 0.003860 0.000871</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">-5.156996e-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 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 11 13 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 27 28 29 29 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">7 8 9 29 10 11 12 29 10 13 14 15 23 24 21 38 22 39 25 43 47 48 49 24 26 27 27 28 26 31 30 31 30 45 46 22 23 32 24 33 25 34 35 36 37 28 40 30 41 42 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7279 1.746 1.5818 1.88 1.7643 1.7118 1.5991 1.8481 1.7968 1.6448 1.7073 1.5926 1.4965 1.4784 1.4701 0.9877 1.4618 0.9896 1.4834 0.9917 1.0089 1.048 1.0121 1.4638 1.4055 1.4118 1.3411 1.4116 1.3635 1.3706 1.3769 1.3667 1.3668 1.0183 1.0178 1.538 1.5422 1.1081 1.5641 1.1057 1.5166 1.106 1.1038 1.1062 1.1046 1.4175 1.0886 1.4275 1.1029 1.1008 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =   -0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">7 7 7 8 8 9 10 10 10 11 11 12 10 10 10 13 13 14 23 21 22 1 1 2 2 3 3 24 24 26 27 26 30 30 30 45 5 5 5 22 22 23 6 6 6 21 21 24 4 4 4 21 21 25 4 4 4 16 16 22 7 7 7 23 23 36 16 16 18 16 16 17 17 17 26 1 1 1 2 2 41 19 19 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 10 11 13 14 16 16 16 17 18 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">8 9 29 9 29 29 11 12 29 12 29 29 13 14 15 14 15 15 24 38 39 25 43 3 47 48 49 26 27 27 28 31 31 45 46 46 22 23 32 23 32 32 21 24 33 24 33 33 21 25 34 25 34 34 16 22 35 22 35 35 23 36 37 36 37 37 18 28 28 17 40 40 26 30 30 2 41 42 41 42 42 20 28 28 19 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">105.0779 112.9768 106.8389 116.1918 96.2276 117.6248 103.6631 108.9563 102.879 116.9433 101.1094 121.1672 103.2922 102.4157 107.548 105.3393 119.5403 116.6067 107.6998 110.1038 110.1727 122.2695 113.9787 111.2664 111.0763 121.1218 111.1151 126.2329 127.2976 106.0646 104.1086 112.0044 118.8695 118.8168 120.122 121.0131 113.0298 112.4412 108.6435 103.5047 108.6503 110.4566 107.5024 113.8707 112.0584 103.2695 109.1026 110.5323 100.8871 109.0936 109.6243 114.7205 110.8003 111.1708 111.723 106.2684 106.8227 113.1001 107.9221 110.8504 105.8657 110.3889 109.6066 109.0296 111.1111 110.7311 128.0133 105.3337 126.6468 113.2873 121.6509 125.0617 111.189 132.6172 116.1757 117.0808 107.3237 108.206 108.1232 107.0276 108.876 118.733 118.8635 122.4027 127.4374 115.6763 116.8755</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">8 9 29 7 9 29 7 7 7 8 8 8 9 9 9 11 12 29 10 12 29 10 10 10 11 11 11 12 12 12 13 14 15 10 14 15 10 13 15 24 24 24 23 23 23 38 38 38 39 39 39 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 28 28 27 27 31 31 26 26 31 31 30 30 45 45 46 46 5 5 5 23 23 23 32 32 32 5 5 5 22 22 22 32 32 32 6 6 6 21 21 21 33 33 33 4 4 4 21 21 21 34 34 34 16 16 18 18 17 17 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">7 7 7 8 8 8 29 29 29 29 29 29 29 29 29 10 10 10 11 11 11 29 29 29 29 29 29 29 29 29 10 10 10 13 13 13 14 14 14 23 23 23 24 24 24 21 21 21 22 22 22 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 28 28 26 26 31 31 30 30 31 31 30 30 30 30 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">25 25 25 43 43 43 2 41 42 2 41 42 2 41 42 3 3 3 47 47 47 1 41 42 1 41 42 1 41 42 2 2 2 48 48 48 49 49 49 21 25 34 16 22 35 22 23 32 21 24 33 23 36 37 4 22 35 4 22 35 18 28 18 28 17 40 17 40 16 40 26 30 16 28 19 44 20 28 18 44 19 28 19 28 6 24 33 6 24 33 6 24 33 4 25 34 4 25 34 4 25 34 4 16 35 4 16 35 4 16 35 7 36 37 7 36 37 7 36 37 17 30 17 30 19 20 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-29.9499 -157.5925 71.5238 -98.9386 26.7271 151.7204 39.7611 161.4596 -81.1956 147.605 -90.6964 26.6484 -88.4613 33.2373 150.5821 -71.1567 54.0508 -176.1671 51.2903 -68.6153 157.64 -73.337 165.3816 48.236 179.6953 58.4138 -58.7318 48.5156 -72.7658 170.0886 -178.3998 -69.1107 54.2965 20.3659 -86.7248 139.7048 49.6932 157.4218 -67.4081 -37.892 -159.0385 79.0122 -105.2921 18.5022 136.8996 -69.3981 173.8515 51.2756 -162.1798 84.071 -42.31 -171.5514 -53.6948 68.5327 69.1159 -50.7371 -173.7371 -102.5458 137.6012 14.6012 4.9034 -174.2309 178.0085 -1.1258 174.3912 -5.5316 1.383 -178.5399 -0.9864 178.9334 0.2199 -178.1312 -178.624 0.3354 -0.5687 178.1909 179.8492 0.1654 0.3395 -178.4071 -1.1084 178.5636 -178.6115 1.0605 85.8318 -153.4828 -35.8999 -152.2519 -31.5665 86.0164 -34.8379 85.8475 -156.5697 164.8575 -78.0607 48.8228 42.5483 159.6301 -73.4864 -73.5945 43.4873 170.3709 124.9407 -112.1276 9.2346 8.6926 131.6243 -107.0135 -107.8825 15.0492 136.4114 -78.1144 163.125 40.8115 169.5892 50.8285 -71.4849 42.8957 -75.8649 161.8216 0.5936 179.2416 -178.5562 0.0918 177.9346 -1.737 -0.3523</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</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="P"
                                 id="a1"
                                 x3="-2.9431"
                                 y3="-1.1891"
                                 z3="-2.3001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-4.7766"
                                 y3="0.5191"
                                 z3="-0.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.1261"
                                 y3="2.0111"
                                 z3="1.6265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.9851"
                                 y3="-1.4134"
                                 z3="-0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.4363"
                                 y3="-1.6407"
                                 z3="2.8172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.3527"
                                 y3="-2.9538"
                                 z3="2.4410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.6421"
                                 y3="-0.9075"
                                 z3="-1.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.8798"
                                 y3="-2.7862"
                                 z3="-2.5448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.0507"
                                 y3="-0.3688"
                                 z3="-3.5515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.4763"
                                 y3="0.8196"
                                 z3="0.5948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.8912"
                                 y3="0.0480"
                                 z3="0.7575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.1998"
                                 y3="1.6335"
                                 z3="-1.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.5819"
                                 y3="1.7410"
                                 z3="2.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.0471"
                                 y3="3.3225"
                                 z3="0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.0669"
                                 y3="2.1353"
                                 z3="2.7886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.2711"
                                 y3="-1.0234"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="5.3942"
                                 y3="-0.4245"
                                 z3="-0.3311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.1795"
                                 y3="1.1228"
                                 z3="-0.3225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="3.7996"
                                 y3="2.8747"
                                 z3="-0.8346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="6.1495"
                                 y3="2.4475"
                                 z3="-0.9844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.2209"
                                 y3="-2.1100"
                                 z3="1.6555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.7152"
                                 y3="-1.8923"
                                 z3="1.7525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.1299"
                                 y3="-1.2830"
                                 z3="0.4296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.1215"
                                 y3="-1.8794"
                                 z3="0.2844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.3980"
                                 y3="-1.7443"
                                 z3="-0.2661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.2504"
                                 y3="0.3168"
                                 z3="-0.2674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.5815"
                                 y3="-1.4217"
                                 z3="-0.0502">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.5755"
                                 y3="0.6681"
                                 z3="-0.4695">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3402"
                                 y3="-1.0128"
                                 z3="-1.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.8344"
                                 y3="2.0032"
                                 z3="-0.7631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.5548"
                                 y3="2.3875"
                                 z3="-0.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.0178"
                                 y3="-3.1719"
                                 z3="1.5208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.9558"
                                 y3="-0.9534"
                                 z3="2.2659">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.2206"
                                 y3="-0.2192"
                                 z3="0.6789">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3754"
                                 y3="-2.8813"
                                 z3="-0.0829">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.2360"
                                 y3="-1.6987"
                                 z3="0.4330">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.2766"
                                 y3="-2.7737"
                                 z3="-0.6184">
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.1004"
                                 y3="-2.1534"
                                 z3="3.5719">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.9902"
                                 y3="-2.9768"
                                 z3="3.3428">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.8814"
                                 y3="-2.4455"
                                 z3="0.1276">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2284"
                                 y3="-1.2939"
                                 z3="-1.7439">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.2425"
                                 y3="-1.7845"
                                 z3="-0.3949">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.2171"
                                 y3="-3.1440"
                                 z3="-3.1732">
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                           <atom elementType="H"
                                 id="a44"
                                 x3="1.7506"
                                 y3="3.1126"
                                 z3="-0.6781">
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                           <atom elementType="H"
                                 id="a45"
                                 x3="6.3121"
                                 y3="3.4225"
                                 z3="-1.1962">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.9235"
                                 y3="1.7991"
                                 z3="-0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.3141"
                                 y3="0.7224"
                                 z3="1.3307">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.3738"
                                 y3="1.0408"
                                 z3="2.6745">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.9464"
                                 y3="4.2034"
                                 z3="1.1034">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 12 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">487.06528299999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1797352 0.0691109 0.0653191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="3.046602"
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                                 x3="0.198135"
                                 y3="-2.096053"
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                                 id="a22"
                                 x3="1.711206"
                                 y3="-1.874041"
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                                 id="a25"
                                 x3="-1.364935"
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                                 x3="4.394769"
                                 y3="-1.199789"
                                 z3="-0.645145">
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                                 y3="0.93925"
                                 z3="-0.553785">
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                                 y3="-0.633461"
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                                 x3="4.008266"
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                                 x3="-0.013739"
                                 y3="-3.179237"
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                                 x3="1.891129"
                                 y3="-0.832327"
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                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
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                           <bond atomRefs2="a3 a13" order="S"/>
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                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
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                        <formula concise="C 11 H 18 N 5 O 12 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">487.06528299999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.180133 0.000000 5.378581 2.939478 0.000000 4.651921 5.894198 5.706839 0.000000 5.759466 5.250853 3.707074 3.681560 0.000000 7.606481 7.986993 6.582268 3.546562 3.164852 0.000000 1.727859 3.411631 4.637378 3.003533 4.405479 6.003619 0.000000 1.745959 4.360676 6.381881 5.106216 6.047700 7.724795 2.757424 0.000000 1.581783 4.059964 6.433903 5.418989 7.100318 8.700261 2.760672 2.826366 0.000000 3.701549 1.764254 1.796779 4.890599 3.530292 6.413063 3.165516 4.596223 4.925786 0.000000 4.522205 1.711784 3.424237 7.408774 6.111583 9.107618 4.983994 5.349023 5.407851 2.733045 0.000000 3.756541 1.599104 3.276329 6.078130 5.945559 8.410876 3.801664 5.303437 4.109983 2.739099 2.822754 0.000000 6.144475 4.295371 1.644776 5.297809 2.518727 5.316536 5.070378 6.898901 7.344934 2.700491 4.820530 4.746684 0.000000 5.506633 3.374800 1.707277 5.490353 4.450518 6.785470 4.615690 6.837026 6.218563 2.731719 4.294062 2.870722 2.665662 0.000000 6.211521 3.256223 1.592586 7.237571 5.004551 8.011244 5.832041 7.148844 7.226768 2.736836 2.907322 3.697808 2.797246 2.808308 0.000000 6.705147 7.373142 6.484752 2.435249 4.664830 3.522524 5.015669 7.441298 7.227680 6.292181 8.891290 7.156014 5.865546 5.821623 8.074115 0.000000 8.234178 8.903706 8.082581 4.475539 6.845933 5.560228 6.677001 9.174220 8.385887 8.067730 10.483378 8.326510 7.639167 7.031303 9.617577 2.299761 0.000000 6.288535 5.882350 4.493456 3.439956 4.010474 4.465501 4.693610 7.391814 6.885913 4.812697 7.262246 5.456609 4.077910 3.554023 6.014945 2.488982 3.650252 0.000000 7.855011 7.166484 5.849828 5.580048 6.354506 6.671852 6.477477 9.229868 8.069141 6.499383 8.486679 6.233753 5.785049 4.385703 7.107667 4.102552 3.785125 2.454418 0.000000 9.325678 9.179523 8.151558 6.637541 8.209362 7.768580 7.954885 10.658919 9.280607 8.612995 10.616681 8.164908 8.031733 6.680104 9.442493 4.693119 3.118047 4.233135 2.360872 0.000000 5.347002 5.621905 4.624499 2.342991 1.470095 2.419622 3.810561 5.579911 6.566258 4.098201 6.771329 6.186017 3.705021 4.997623 6.065934 3.596987 5.878957 3.672808 6.127138 7.683088 0.000000 6.467784 6.767091 5.475120 2.434681 2.509116 1.461794 4.796381 6.839473 7.488519 5.276267 8.006264 7.055114 4.414253 5.492800 6.992597 2.526959 4.749055 3.138899 5.473822 6.748055 1.537998 0.000000 4.053994 4.684598 4.333341 1.496522 2.504052 3.654778 2.393934 4.583075 5.129699 3.481745 6.086759 5.074907 3.954399 4.398001 5.827423 3.321294 5.442105 3.255625 5.576226 7.103763 1.542151 2.418972 0.000000 6.084345 6.955939 6.187481 1.478437 3.734308 2.536458 4.393862 6.533657 6.846185 5.743645 8.405384 7.057116 5.453920 5.899994 7.763977 1.463794 3.705646 3.113723 5.229409 6.113007 2.432294 1.564073 2.402228 0.000000 2.814789 4.006218 4.520500 2.454519 3.234818 4.829252 1.483435 3.097732 4.112709 3.123884 5.356821 4.713705 4.500634 4.853336 5.795274 4.687138 6.699656 4.584497 6.751010 8.301914 2.575780 3.798190 1.516642 3.711037 0.000000 6.736640 6.886797 5.783971 3.183857 4.743418 4.313050 5.087664 7.743334 7.193396 5.882269 8.373065 6.445574 5.309970 4.854384 7.331409 1.405489 2.334191 1.363525 2.718279 3.693733 4.022442 3.122192 3.599337 2.559329 4.979466 0.000000 7.643260 8.559692 7.809476 3.469112 6.053500 4.497928 6.033433 8.375717 7.952701 7.604265 10.135676 8.213486 7.243522 7.002601 9.390964 1.411841 1.341088 3.585509 4.520214 4.360148 4.925528 3.784151 4.601597 2.576932 5.850296 2.250979 0.000000 7.709322 7.929145 6.918481 4.317632 6.152286 5.453859 6.147191 8.810427 7.930040 7.095337 9.447947 7.268808 6.554308 5.764128 8.409024 2.244627 1.411627 2.485107 2.414814 2.448896 5.416424 4.416937 4.927245 3.670636 6.229255 1.417490 2.171207 0.000000 1.879998 1.848089 4.479524 5.779498 5.720151 8.198490 2.898599 2.700909 2.965495 2.825157 2.750409 3.005247 5.514395 4.984813 4.894791 7.708418 9.345351 6.764111 8.287923 10.084341 5.789342 7.078982 4.754022 7.072801 3.573730 7.527316 8.819916 8.596913 0.000000 8.228730 8.032050 6.916021 5.434458 6.846721 6.568671 6.781099 9.515332 8.347696 7.344249 9.472718 7.146816 6.730476 5.533082 8.275481 3.577985 2.599851 2.867165 1.376936 1.366840 6.346725 5.470811 5.793887 4.928486 7.030975 2.414994 3.583817 1.427489 8.933862 0.000000 6.925917 6.092797 4.597040 4.708936 5.042193 5.735449 5.495124 8.224900 7.360788 5.246384 7.385639 5.364690 4.449785 3.279077 5.946477 3.629983 4.115115 1.370642 1.366735 3.604873 4.935298 4.464210 4.444525 4.454098 5.624520 2.266789 4.454157 2.726425 7.233578 2.362446 0.000000 5.527418 6.174720 5.454427 2.696104 2.104874 2.466025 4.144262 5.411420 6.809129 4.713866 7.248720 6.912351 4.545088 5.988063 6.796922 4.247760 6.543380 4.722849 7.172391 8.607558 1.108071 2.164081 2.191005 2.873469 2.733636 4.915903 5.448258 6.262857 6.051053 7.297929 6.015145 0.000000 6.844295 6.696099 5.029209 3.096280 2.599493 2.138529 5.162019 7.429299 7.818445 5.181937 7.892837 6.827753 3.907142 4.893043 6.541259 2.563960 4.548620 2.433071 4.672163 6.110043 2.168167 1.105663 2.868777 2.209501 4.332959 2.667269 3.852846 3.955772 7.290107 4.814036 3.638876 3.047638 0.000000 4.159817 4.211592 3.609851 2.138830 2.701078 4.174096 2.516637 5.053219 5.103697 3.045294 5.665547 4.339369 3.404271 3.389033 5.163889 3.266849 5.171143 2.441269 4.658825 6.379110 2.193819 2.772936 1.106002 2.807191 2.176013 3.093975 4.578728 4.403416 4.666492 5.052623 3.476876 3.107392 2.792041 0.000000 6.684691 7.869357 7.215634 2.085353 4.468182 2.573662 5.075160 6.921586 7.411526 6.674870 9.312729 8.037748 6.423974 6.994217 8.776852 2.086968 3.979951 4.159831 6.136967 6.734568 3.089391 2.212156 3.228620 1.103790 4.324023 3.419695 2.674251 4.300904 7.807158 5.662685 5.472940 3.169212 3.030034 3.821073 0.000000 3.034332 3.522224 3.944807 3.394944 2.897810 5.123342 2.137172 3.176864 4.527607 2.460107 4.624638 4.534670 3.946398 4.646815 5.061177 5.469124 7.544086 5.019326 7.202907 8.959124 2.750800 4.192012 2.148902 4.467497 1.106151 5.635206 6.725859 6.950442 3.180710 7.649789 5.973155 2.881999 4.624751 2.610360 5.120958 0.000000 3.132754 4.920162 5.580474 2.575904 3.828646 4.889893 2.126159 2.869593 4.355281 4.139562 6.196415 5.689323 5.453760 5.954242 6.811756 4.992692 7.014914 5.370340 7.569735 8.933740 2.942464 4.090898 2.174231 3.849447 1.104643 5.549316 6.025788 6.752667 4.152539 7.697607 6.503360 2.692196 4.841982 3.082125 4.189063 1.819030 0.000000 6.635017 6.106391 4.399670 4.367930 0.987655 2.970486 5.321216 6.767059 8.015956 4.364262 6.818768 6.865776 3.013326 5.250566 5.553890 5.182932 7.362818 4.700071 7.007458 8.810075 2.033414 2.784585 3.357432 4.202629 4.057792 5.355131 6.523222 6.736730 6.546974 7.464640 5.724916 2.329430 2.900547 3.643607 4.785134 3.674650 4.494542 0.000000 8.429990 8.711309 7.119856 4.180278 3.900338 0.989615 6.779985 8.638250 9.454174 7.132450 9.844417 9.017620 5.797971 7.188222 8.552333 3.556930 5.311885 4.580991 6.559706 7.482080 3.277445 2.028278 4.413700 2.927151 5.694965 4.298892 4.347195 5.271945 9.034320 6.365289 5.758097 3.446338 2.329362 4.785619 2.896419 6.020020 5.798926 3.658225 0.000000 8.031460 9.253967 8.639336 3.757380 6.564351 4.634776 6.470975 8.582524 8.329149 8.293988 10.839929 9.006611 8.022389 7.939982 10.230146 2.188885 2.158881 4.581193 5.604163 5.275840 5.310228 4.181760 5.069307 2.881632 6.207236 3.288075 1.088569 3.232034 9.334256 4.621351 5.523597 5.631130 4.476643 5.253145 2.538618 7.133407 6.191009 6.962249 4.482690 0.000000 2.446555 2.428970 5.291549 6.768575 6.811415 9.293236 3.805730 3.148805 3.042826 3.771550 2.903641 3.351709 6.464895 5.729906 5.474969 8.680920 10.209465 7.707845 9.061862 10.813710 6.887887 8.164157 5.816897 8.097051 4.614535 8.463328 9.737908 9.460578 1.102908 9.725291 8.078871 7.129118 8.364289 5.699863 8.815887 4.262443 5.106549 7.628023 10.128241 10.247912 0.000000 2.457503 2.412188 4.572815 5.899220 5.400056 7.965740 3.274401 2.585687 3.789020 2.868236 2.888824 3.847813 5.398532 5.404742 4.922641 7.955907 9.775805 7.110088 8.850510 10.707505 5.574751 6.989196 4.778560 7.147213 3.499893 7.886473 9.134017 9.061023 1.100800 9.492889 7.701660 5.689227 7.277334 4.865146 7.821689 2.853666 3.956543 6.121392 8.851970 9.593249 1.792688 0.000000 2.332193 5.252733 7.289536 5.355701 6.752172 8.108383 3.290318 0.991686 2.940148 5.520393 6.282721 6.059888 7.765027 7.637882 8.107669 7.692733 9.323699 7.904685 9.700389 10.953891 6.117171 7.273307 5.093809 6.795753 3.681702 8.106713 8.497231 9.094682 3.582267 9.865477 8.773170 5.866467 7.939782 5.637448 7.059025 3.959246 3.230627 7.452187 9.008673 8.600303 3.886718 3.551734 0.000000 6.884725 5.555910 3.824947 5.273618 4.981071 6.213516 5.590340 8.229572 7.390582 4.748965 6.686801 4.810558 3.850881 2.427370 5.039195 4.548193 5.206271 2.091016 2.100960 4.460220 5.166961 4.945543 4.709097 5.165030 5.740796 3.256683 5.488829 3.819312 6.908019 3.336935 1.093242 6.271263 4.078526 3.656127 6.233621 5.902353 6.721383 5.670454 6.307166 6.541746 7.716408 7.367973 8.872204 0.000000 9.787260 9.391960 8.327282 7.432365 8.772528 8.567160 8.498035 11.209441 9.693180 8.922896 10.752244 8.265230 8.318126 6.771607 9.503176 5.590305 4.132130 4.784155 2.539315 1.018280 8.371663 7.511111 7.767698 6.973969 8.921387 4.475727 5.354856 3.358055 10.422529 2.060800 3.899388 9.344265 6.794949 6.952042 7.658502 9.513674 9.625443 9.386764 8.285733 6.287861 11.099015 11.091351 11.544671 4.565560 0.000000 9.762239 9.893112 8.971590 6.848360 8.738002 7.972869 8.377955 11.024388 9.659462 9.317125 11.388960 8.916123 8.793488 7.545375 10.315538 4.801424 2.835603 4.847356 3.287480 1.017825 8.073979 7.046095 7.505579 6.259408 8.706541 4.055351 4.168863 2.662533 10.668681 2.073777 4.430659 8.922774 6.514443 6.892980 6.732330 9.446178 9.236674 9.312697 7.639201 4.940977 11.402080 11.284150 11.239809 5.361758 1.772250 0.000000 5.324023 2.278215 2.962309 7.692397 6.010502 9.081171 5.540584 6.182598 6.241036 2.830793 1.008923 3.126513 4.371862 3.956771 2.064148 8.976824 10.551773 7.159614 8.299885 10.521677 6.844584 8.007258 6.309830 8.547265 5.784035 8.363054 10.255958 9.437038 3.638813 9.377796 7.185546 7.401221 7.776359 5.796537 9.500234 5.006641 6.694354 6.656344 9.760950 11.016200 3.895427 3.710425 7.137281 6.383263 10.605601 11.345106 0.000000 5.797862 4.504219 2.363378 4.448162 1.481730 4.357500 4.567573 6.404075 7.064244 2.771081 5.237002 5.058601 1.048030 3.210376 3.667670 5.164479 7.115572 3.747593 5.794045 7.904970 2.679226 3.479787 3.118326 4.578237 3.772233 4.826136 6.569260 6.165092 5.423302 6.558422 4.432294 3.505606 3.131232 2.773228 5.494486 3.294008 4.640874 2.093954 4.921761 7.263939 6.456892 5.237503 7.215451 4.076015 8.314294 8.577149 4.959711 0.000000 5.045631 2.889728 2.276833 5.702408 5.134014 7.454717 4.385102 6.520548 5.570930 2.805316 3.927414 2.003339 3.529548 1.012063 3.105311 6.188414 7.274114 4.043769 4.654478 6.825770 5.530266 6.097597 4.682096 6.299762 4.920571 5.231647 7.291746 6.039913 4.518944 5.758652 3.708715 6.470364 5.595918 3.685965 7.378218 4.777318 6.011419 6.000366 7.901358 8.214821 5.138044 5.114241 7.293282 2.954400 6.876488 7.676713 3.739324 4.001495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1601597 0.0838934 0.0771477</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= 349 349 349 349 349 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="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= 27495 NPrTT= 138252 LenC2= 21818 LenP2D= 63261.</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= 370 RedAO= T EigKep= 1.44D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 349 349 349 349 349 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">-2626.70668220098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2626.03956022270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.667121978280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.15074390853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.111183685828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.78876767122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.638023762694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.88923547131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100467800088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90005062893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010815157621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90355566883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003505039895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90419503554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000639366709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90425792621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062890676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90427357178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015645563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437212457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098552798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437476001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002635433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437417278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000587227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437818399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004011205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437830838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437831442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437831512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437831527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.90437831520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000071</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">-2627.90437832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.621701161883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.439608900500e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.047464784364e+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=      433788 IEndB=      433788 NGot=   402653184 MDV=   402373307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402373307 LenY=   402235966</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">1.29615695e+00 -2.74885401e+00 3.15528948e+00</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">15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031132560 0.025070846 0.019608054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003813107 -0.041100930 -0.043748676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022506911 0.013131761 -0.005927108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007474050 -0.012693073 -0.017342716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024619989 0.022011395 0.013886202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021227867 -0.023796832 -0.001794009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045253165 0.028788858 0.014511586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003883094 -0.066326350 -0.001438815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880169 0.047682120 -0.071389309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045233233 -0.020514272 0.005730974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035404183 -0.026885744 0.037677418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025904403 0.069629310 -0.050051642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046834366 -0.007643946 0.006711727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006186218 0.029114129 -0.031643943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060851940 0.002535951 0.069332314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024171739 -0.023284716 0.005859347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040587732 -0.001316811 -0.002917151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014533364 0.008548181 0.004662745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004998709 0.012451641 -0.003568588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029085621 -0.005257829 0.004527418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778912 0.006868707 -0.010646331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516345 -0.000672730 -0.008638595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026991157 0.012637070 -0.000337507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017978206 0.003450111 -0.009501109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016188608 -0.010789063 0.017454466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022124116 0.002132347 0.002618643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010027524 -0.025908810 0.002392869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010764073 0.002669954 -0.002105700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019133971 -0.031019551 0.016165417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045258567 0.024731059 -0.010056123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013774593 0.011708021 -0.000290684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199167 -0.010167416 -0.006673768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004821495 0.011829844 -0.003187587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377433 0.007831300 0.004572557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004373540 -0.008584335 0.004619501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005599370 0.000041061 0.010498476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001848655 -0.009941582 0.000735989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246960 -0.006275129 0.017483089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100826 -0.004715115 0.018174747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515639 -0.004206631 0.000723943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005606354 0.000180262 -0.002389361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001695602 -0.005220507 0.004141345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000359358 -0.002145147 -0.004905376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004800720 0.004856851 -0.000586382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614538 0.005964923 -0.001307192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002500876 -0.005673537 0.000729130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004115187 0.002664391 0.004221831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004072062 -0.005890555 0.003448092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000047381 0.003500514 -0.000040210</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071389309</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021031063</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">-2628.04749894916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751123989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012290728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04750816691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003072979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751190593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003739022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751200915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751202183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751202375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751202372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04751202380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-2628.04751202</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">2.618057896890e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.450590653048e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.104935473215e+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=      433788 IEndB=      433788 NGot=   402653184 MDV=   402373307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402373307 LenY=   402235966</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="370">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-76.547115 -76.531473 -76.524785 -18.842230 -18.821259 -18.817315 -18.811281 -18.810611 -18.807427 -18.802220 -18.801258 -18.798175 -18.772250 -18.768393 -18.764837 -14.084329 -14.033240 -14.020858 -14.012702 -14.003600 -10.029203 -10.009247 -10.004806 -9.999087 -9.988661 -9.987320 -9.984376 -9.981802 -9.971784 -9.965671 -9.949449 -6.514994 -6.501999 -6.495077 -4.732273 -4.730961 -4.730480 -4.719228 -4.718194 -4.716689 -4.712258 -4.711330 -4.709734 -1.014432 -1.007512 -0.993555 -0.988969 -0.977193 -0.975209 -0.962846 -0.951043 -0.944146 -0.935974 -0.912208 -0.906852 -0.901017 -0.894357 -0.871958 -0.841315 -0.801558 -0.756180 -0.745325 -0.729883 -0.714113 -0.667239 -0.627452 -0.618001 -0.608658 -0.604261 -0.596664 -0.578592 -0.560670 -0.555973 -0.536548 -0.530408 -0.517703 -0.515694 -0.508602 -0.501316 -0.499428 -0.484031 -0.480949 -0.468307 -0.465238 -0.449898 -0.447621 -0.441708 -0.440389 -0.430846 -0.425328 -0.422508 -0.416024 -0.413350 -0.405716 -0.401876 -0.392266 -0.391439 -0.382780 -0.375249 -0.371517 -0.368027 -0.367581 -0.347327 -0.343843 -0.338697 -0.331694 -0.328502 -0.325711 -0.321058 -0.310605 -0.306419 -0.299040 -0.298169 -0.294830 -0.292292 -0.283605 -0.275121 -0.271569 -0.269342 -0.268573 -0.264362 -0.262929 -0.261524 -0.256736 -0.255405 -0.252956 -0.248535 -0.240092 -0.211857 -0.208406 -0.083844 -0.073771 -0.069577 -0.052459 -0.046607 -0.041156 -0.028567 -0.023687 -0.017996 -0.006592 -0.000791 0.011644 0.012506 0.026393 0.034779 0.044432 0.049727 0.051139 0.052060 0.055283 0.065436 0.076487 0.076873 0.086056 0.088047 0.090258 0.094924 0.103003 0.109983 0.111095 0.114182 0.119089 0.130628 0.135725 0.141508 0.145107 0.147079 0.149156 0.159105 0.161429 0.171612 0.179057 0.183347 0.196214 0.200922 0.209483 0.220218 0.223535 0.228716 0.239721 0.246489 0.252423 0.258937 0.266423 0.268789 0.276743 0.283131 0.283433 0.286316 0.293848 0.303294 0.305831 0.309009 0.313540 0.322337 0.326787 0.333065 0.339265 0.345032 0.352209 0.354711 0.366117 0.373723 0.377148 0.383939 0.391117 0.393726 0.397131 0.403128 0.408316 0.417625 0.418941 0.428089 0.430314 0.440237 0.444132 0.452677 0.459681 0.467093 0.472940 0.479525 0.493624 0.496785 0.505926 0.519557 0.524622 0.527463 0.534698 0.548782 0.563642 0.563932 0.577239 0.591516 0.593092 0.595990 0.602924 0.610141 0.610906 0.614893 0.624888 0.635447 0.642791 0.653664 0.663378 0.669757 0.674077 0.684409 0.690759 0.699985 0.711485 0.714560 0.723332 0.729315 0.739597 0.750683 0.759903 0.764031 0.770435 0.776703 0.782965 0.791344 0.793826 0.804121 0.810109 0.814555 0.819000 0.823890 0.828698 0.834418 0.840843 0.852557 0.858116 0.870929 0.876082 0.883292 0.892260 0.911664 0.921136 0.928218 0.935934 0.939959 0.947322 0.954581 0.962328 0.972971 0.988356 0.991246 1.004378 1.011410 1.023363 1.032651 1.040261 1.056587 1.065423 1.084791 1.087275 1.108583 1.119900 1.133432 1.141624 1.167864 1.171207 1.195706 1.222955 1.233270 1.247291 1.262962 1.285730 1.293226 1.332567 1.346792 1.382999 1.419779 1.432458 1.459827 1.469641 1.485386 1.517958 1.543624 1.551755 1.583492 1.658051 1.659968 1.693653 1.751215 1.784903 1.813040 4.559844 4.587992 4.601761 4.611531 4.642143 4.668636 4.691746 4.710352 4.743897 6.094978 6.129915 6.280067 22.339798 22.403319 22.443800 22.496635 22.504086 22.527396 22.535671 22.571538 22.592294 22.635559 22.707325 31.444286 31.474412 31.517379 31.536049 31.562914 41.365713 41.379943 41.403850 41.427205 41.448013 41.468989 41.477458 41.497294 41.500359 41.505365 41.533250 41.560839 166.427908 166.480172 166.648428</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="370">106.133985 106.133182 106.133067 29.117715 29.117812 29.118255 29.118075 29.117430 29.117252 29.117097 29.116742 29.116173 29.118980 29.118932 29.118674 22.043791 22.045764 22.047220 22.045520 22.046190 15.959275 15.958079 15.956523 15.957471 15.952526 15.955290 15.956611 15.957788 15.951392 15.956141 15.950998 15.611198 15.607294 15.607815 14.678059 14.678804 14.675520 14.674707 14.672404 14.673556 14.674713 14.671620 14.676367 2.430839 2.434521 2.333151 2.447043 2.581818 2.532998 2.095901 2.678640 2.769667 2.832003 1.855830 2.815227 2.834645 2.912494 1.960780 2.071934 2.123555 1.859220 1.698614 1.790113 1.831207 1.829543 1.860703 2.114268 1.838393 2.066649 1.873744 1.632865 2.103099 1.641281 1.561648 1.568962 1.700246 1.804978 1.922758 1.720120 1.764325 1.480703 1.601478 1.671190 1.540102 1.883610 1.954373 1.431434 1.866402 1.650511 1.339616 1.518528 1.767866 1.729819 2.139269 2.037379 1.810205 1.671724 1.788419 2.098943 2.163096 1.728452 1.481630 2.309106 2.272949 2.043873 2.185421 1.596387 2.304757 2.287279 2.302104 2.212452 2.276539 2.322635 2.360825 2.340776 1.911920 2.145806 2.037582 2.290873 2.351300 2.239331 2.273542 2.034909 2.221773 2.349399 2.047664 1.955040 2.022702 1.913797 1.713662 3.333338 1.801578 3.210351 1.978118 3.199081 2.551044 2.029307 2.509430 2.094109 1.774088 2.266558 2.344268 2.733469 2.138809 2.006229 2.092054 2.033288 1.715064 2.114969 1.581404 2.072609 2.280227 2.119535 1.737558 2.028847 1.606602 1.857572 1.534705 1.865444 1.898374 1.892156 2.041199 2.576934 1.764864 1.912134 1.940039 1.937228 1.947774 1.893911 2.202857 1.814225 1.901686 1.823558 2.167016 1.793177 2.000227 2.035191 1.708396 1.781288 1.709377 1.540743 2.063028 1.468302 1.556461 1.892222 1.534503 1.892607 1.750997 1.506782 1.816474 1.662581 1.973179 2.150724 1.893738 1.965956 1.687336 2.016933 2.079201 2.272612 2.370233 2.133631 2.064661 2.010219 2.368117 2.134426 2.493052 2.371729 2.175318 2.407984 2.179900 2.428663 2.276331 2.304289 2.103103 2.382300 2.542725 2.746630 2.259903 2.307692 2.321663 2.503455 2.491217 2.339076 2.158929 2.422368 2.311952 2.112163 2.798483 2.664925 3.206185 2.365633 2.332427 2.713533 2.282455 2.353983 2.426994 2.358097 2.499097 2.525177 2.250492 2.523439 2.418468 2.393230 2.383371 2.337989 2.460606 2.431306 2.428263 2.449853 2.608304 2.387668 2.618133 2.641775 2.592880 2.645770 2.560434 2.668912 2.705884 2.795958 2.760178 2.903125 2.815468 2.712414 2.914298 3.015028 2.763155 2.902375 2.843442 2.856291 2.721141 2.872071 2.790146 2.754163 2.957487 2.924985 2.643906 2.758250 2.853539 2.827149 2.866856 2.819931 2.795549 2.887990 2.894602 2.567193 2.823324 2.951898 2.778845 2.879833 2.887460 2.850594 2.896912 2.887805 2.835751 2.994586 2.906173 3.005370 2.882485 3.102836 2.907196 2.936734 2.962961 3.097551 3.127766 3.482761 3.066298 3.218624 3.542997 3.418698 3.430793 4.413841 4.381852 4.183948 4.416930 4.179132 4.178491 4.159654 3.953116 4.796462 4.271793 4.699020 4.700876 4.972366 5.149094 5.202673 5.160785 5.297394 11.455271 11.479266 11.478471 11.472450 11.459113 11.506247 11.506060 11.544716 11.506065 25.372775 25.420362 25.447020 57.407054 57.412862 57.401955 57.398998 57.410355 57.399612 57.400377 57.402796 57.386930 57.378325 57.395975 80.071409 80.072179 80.070995 80.070532 80.069654 105.856638 105.856449 105.854598 105.850923 105.850110 105.848899 105.848706 105.846074 105.845842 105.844535 105.843233 105.841584 431.294006 431.340286 431.518541</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.618057896890D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT69986.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T03:39:24.000+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">P P P O O O O O O O O O O O O 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">1.379410 1.408465 1.460641 -0.214677 -0.415933 -0.397625 -0.473303 -0.706443 -0.566818 -0.815224 -0.680268 -0.547481 -0.668046 -0.650814 -0.600762 -0.127873 -0.051365 0.023193 -0.031958 -0.623490 -0.228698 -0.212595 -0.057157 -0.102348 -0.296585 0.121134 -0.257952 -0.099701 -1.104710 0.146018 -0.396650 0.262483 0.298627 0.289643 0.248896 0.223662 0.227057 0.342653 0.338774 0.276501 0.365989 0.300635 0.421818 0.253416 0.325770 0.338452 0.428352 0.423889 0.423001</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.08384 -0.07377 -0.06958 -0.05246 -0.04661 -0.04116 -0.02857 -0.02369 -0.01800 -0.00659 -0.00079 0.01164 0.01251 0.02639 0.03478 0.04443 0.04973 0.05114 0.05206 0.05528 0.06544 0.07649 0.07687 0.08606 0.08805 0.09026 0.09492 0.10300 0.10998 0.11110 0.11418 0.11909 0.13063 0.13572 0.14151 0.14511 0.14708 0.14916 0.15910 0.16143 0.17161 0.17906 0.18335 0.19621 0.20092 0.20948 0.22022 0.22354 0.22872 0.23972 0.24649 0.25242 0.25894 0.26642 0.26879 0.27674 0.28313 0.28343 0.28632 0.29385 0.30329 0.30583 0.30901 0.31354 0.32234 0.32679 0.33307 0.33926 0.34503 0.35221 0.35471 0.36612 0.37372 0.37715 0.38394 0.39112 0.39373 0.39713 0.40313 0.40832 0.41763 0.41894 0.42809 0.43031 0.44024 0.44413 0.45268 0.45968 0.46709 0.47294 0.47953 0.49362 0.49679 0.50593 0.51956 0.52462 0.52746 0.53470 0.54878 0.56364 0.56393 0.57724 0.59152 0.59309 0.59599 0.60292 0.61014 0.61091 0.61489 0.62489 0.63545 0.64279 0.65366 0.66338 0.66976 0.67408 0.68441 0.69076 0.69998 0.71149 0.71456 0.72333 0.72931 0.73960 0.75068 0.75990 0.76403 0.77044 0.77670 0.78296 0.79134 0.79383 0.80412 0.81011 0.81456 0.81900 0.82389 0.82870 0.83442 0.84084 0.85256 0.85812 0.87093 0.87608 0.88329 0.89226 0.91166 0.92114 0.92822 0.93593 0.93996 0.94732 0.95458 0.96233 0.97297 0.98836 0.99125 1.00438 1.01141 1.02336 1.03265 1.04026 1.05659 1.06542 1.08479 1.08727 1.10858 1.11990 1.13343 1.14162 1.16786 1.17121 1.19571 1.22295 1.23327 1.24729 1.26296 1.28573 1.29323 1.33257 1.34679 1.38300 1.41978 1.43246 1.45983 1.46964 1.48539 1.51796 1.54362 1.55175 1.58349 1.65805 1.65997 1.69365 1.75122 1.78490 1.81304 4.55984 4.58799 4.60176 4.61153 4.64214 4.66864 4.69175 4.71035 4.74390 6.09498 6.12992 6.28007 22.33980 22.40332 22.44380 22.49664 22.50409 22.52740 22.53567 22.57154 22.59229 22.63556 22.70732 31.44429 31.47441 31.51738 31.53605 31.56291 41.36571 41.37994 41.40385 41.42720 41.44801 41.46899 41.47746 41.49729 41.50036 41.50536 41.53325 41.56084 166.42791 166.48017 166.64843</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="370">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        y3="1.36802262"
                        z3="0.11991748"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.09658621"
                        y3="2.08784577"
                        z3="-1.37481217"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.50177495"
                        y3="0.97613818"
                        z3="2.95551053"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.31932855"
                        y3="2.57082511"
                        z3="0.82726259"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.74296581"
                        y3="2.4910404"
                        z3="2.2436698"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.17698999"
                        y3="-1.0449366"
                        z3="0.05222961"/>
                  <atom elementType="N"
                        id="a17"
                        x3="4.94681562"
                        y3="-0.03435977"
                        z3="-1.01329921"/>
                  <atom elementType="N"
                        id="a18"
                        x3="1.85304362"
                        y3="0.97990807"
                        z3="0.63720803"/>
                  <atom elementType="N"
                        id="a19"
                        x3="2.93503929"
                        y3="3.04660235"
                        z3="-0.12582904"/>
                  <atom elementType="N"
                        id="a20"
                        x3="5.00772012"
                        y3="3.07364132"
                        z3="-1.25586493"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.19813514"
                        y3="-2.09605331"
                        z3="1.77266356"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.71120551"
                        y3="-1.87404083"
                        z3="1.93626379"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.08201518"
                        y3="-1.62045773"
                        z3="0.33267966"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.26587879"
                        y3="-2.10290177"
                        z3="0.49186609"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.3649345"
                        y3="-2.15575011"
                        z3="-0.27377043"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.92905584"
                        y3="0.3376983"
                        z3="0.09965403"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.39476897"
                        y3="-1.19978864"
                        z3="-0.64514473"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.0337866"
                        y3="0.93924979"
                        z3="-0.55378502"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.36802756"
                        y3="-0.633461"
                        z3="-1.47194208"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.00826611"
                        y3="2.36311906"
                        z3="-0.65212534"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.93257579"
                        y3="2.33867927"
                        z3="0.47573208"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.01373897"
                        y3="-3.17923655"
                        z3="1.8708768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.89112866"
                        y3="-0.83232709"
                        z3="2.26022657"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.03969847"
                        y3="-0.51714659"
                        z3="0.26822721"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80435319"
                        y3="-3.06414951"
                        z3="0.42553444"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.19933709"
                        y3="-1.97452568"
                        z3="0.42943724"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.27629817"
                        y3="-3.23199256"
                        z3="-0.50632328"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.46935777"
                        y3="-1.76456788"
                        z3="3.6645786"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.07754513"
                        y3="-2.56646426"
                        z3="3.2657662"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.81558336"
                        y3="-2.18293262"
                        z3="-0.8484332"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.18998336"
                        y3="-0.40564296"
                        z3="-2.17115212"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.73820235"
                        y3="-1.32630632"
                        z3="-0.70077699"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.38569484"
                        y3="-3.77166057"
                        z3="-2.8929854"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.08379166"
                        y3="2.91166241"
                        z3="0.8583988"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.92308501"
                        y3="4.08667566"
                        z3="-1.31496404"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.80054829"
                        y3="2.58854595"
                        z3="-1.67068164"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.23108353"
                        y3="1.98106617"
                        z3="0.90720529"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.07158557"
                        y3="0.03632983"
                        z3="2.78212152"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.70978682"
                        y3="2.74925235"
                        z3="-0.08923977"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">487.06528299999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000003104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-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(C11H18N5O12P3)]</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="P"
                        id="a1"
                        x3="-3.02509"
                        y3="-1.50988"
                        z3="-2.45317"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-3.89515"
                        y3="0.93198"
                        z3="-0.6110"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-2.42218"
                        y3="1.71427"
                        z3="1.80952"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.08608"
                        y3="-2.21146"
                        z3="-0.39248"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.60096"
                        y3="-1.36862"
                        z3="2.76939"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.19458"
                        y3="-2.84499"
                        z3="2.91629"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.57067"
                        y3="-1.39077"
                        z3="-1.52799"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.61133"
                        y3="-3.13013"
                        z3="-2.17121"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.83054"
                        y3="-1.09123"
                        z3="-3.96608"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.91811"
                        y3="0.35751"
                        z3="0.74102"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.38035"
                        y3="1.36802"
                        z3="0.11992"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.09659"
                        y3="2.08785"
                        z3="-1.37481"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-1.50178"
                        y3="0.97614"
                        z3="2.95551"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.31933"
                        y3="2.57083"
                        z3="0.82726"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.74297"
                        y3="2.49104"
                        z3="2.24367"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.17699"
                        y3="-1.04494"
                        z3="0.05223"/>
                  <atom elementType="N"
                        id="a17"
                        x3="4.94682"
                        y3="-0.03436"
                        z3="-1.0133"/>
                  <atom elementType="N"
                        id="a18"
                        x3="1.85304"
                        y3="0.97991"
                        z3="0.63721"/>
                  <atom elementType="N"
                        id="a19"
                        x3="2.93504"
                        y3="3.0466"
                        z3="-0.12583"/>
                  <atom elementType="N"
                        id="a20"
                        x3="5.00772"
                        y3="3.07364"
                        z3="-1.25587"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.19814"
                        y3="-2.09605"
                        z3="1.77266"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.71121"
                        y3="-1.87404"
                        z3="1.93626"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.08202"
                        y3="-1.62046"
                        z3="0.33268"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.26588"
                        y3="-2.1029"
                        z3="0.49187"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.36494"
                        y3="-2.15575"
                        z3="-0.27377"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.92906"
                        y3="0.3377"
                        z3="0.09965"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.39477"
                        y3="-1.19979"
                        z3="-0.64515"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.03379"
                        y3="0.93925"
                        z3="-0.55379"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.36803"
                        y3="-0.63346"
                        z3="-1.47194"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.00827"
                        y3="2.36312"
                        z3="-0.65213"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.93258"
                        y3="2.33868"
                        z3="0.47573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.01374"
                        y3="-3.17924"
                        z3="1.87088"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.89113"
                        y3="-0.83233"
                        z3="2.26023"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.0397"
                        y3="-0.51715"
                        z3="0.26823"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.80435"
                        y3="-3.06415"
                        z3="0.42553"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.19934"
                        y3="-1.97453"
                        z3="0.42944"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.2763"
                        y3="-3.23199"
                        z3="-0.50632"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.46936"
                        y3="-1.76457"
                        z3="3.66458"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.07755"
                        y3="-2.56646"
                        z3="3.26577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.81558"
                        y3="-2.18293"
                        z3="-0.84843"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.18998"
                        y3="-0.40564"
                        z3="-2.17115"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.7382"
                        y3="-1.32631"
                        z3="-0.70078"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.3857"
                        y3="-3.77166"
                        z3="-2.89299"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.08379"
                        y3="2.91166"
                        z3="0.8584"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.92309"
                        y3="4.08668"
                        z3="-1.31496"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.80055"
                        y3="2.58855"
                        z3="-1.67068"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.23108"
                        y3="1.98107"
                        z3="0.90721"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.07159"
                        y3="0.03633"
                        z3="2.78212"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.70979"
                        y3="2.74925"
                        z3="-0.08924"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
               </bondArray>
               <formula concise="C 11 H 18 N 5 O 12 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">487.06528299999997</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/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/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-7402.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=000003104-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</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">000003104</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">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">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 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 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">0.000401 0.000082 0.068746 0.024655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.557040e-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">4154.8655345025</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">852</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</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="P"
                                 id="a1"
                                 x3="-3.025091"
                                 y3="-1.509881"
                                 z3="-2.453167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.895149"
                                 y3="0.931979"
                                 z3="-0.611003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-2.422182"
                                 y3="1.714271"
                                 z3="1.809517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.08608"
                                 y3="-2.211456"
                                 z3="-0.392479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.600961"
                                 y3="-1.368617"
                                 z3="2.769388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.194577"
                                 y3="-2.844987"
                                 z3="2.916293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.570668"
                                 y3="-1.390769"
                                 z3="-1.527986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.611326"
                                 y3="-3.130128"
                                 z3="-2.171205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.830537"
                                 y3="-1.091225"
                                 z3="-3.966083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.918109"
                                 y3="0.357513"
                                 z3="0.741024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.380351"
                                 y3="1.368023"
                                 z3="0.119917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.096586"
                                 y3="2.087846"
                                 z3="-1.374812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-1.501775"
                                 y3="0.976138"
                                 z3="2.955511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.319329"
                                 y3="2.570825"
                                 z3="0.827263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.742966"
                                 y3="2.49104"
                                 z3="2.24367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.17699"
                                 y3="-1.044937"
                                 z3="0.05223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="4.946816"
                                 y3="-0.03436"
                                 z3="-1.013299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="1.853044"
                                 y3="0.979908"
                                 z3="0.637208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="2.935039"
                                 y3="3.046602"
                                 z3="-0.125829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="5.00772"
                                 y3="3.073641"
                                 z3="-1.255865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.198135"
                                 y3="-2.096053"
                                 z3="1.772664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.711206"
                                 y3="-1.874041"
                                 z3="1.936264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.082015"
                                 y3="-1.620458"
                                 z3="0.33268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.265879"
                                 y3="-2.102902"
                                 z3="0.491866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.364935"
                                 y3="-2.15575"
                                 z3="-0.27377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.929056"
                                 y3="0.337698"
                                 z3="0.099654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.394769"
                                 y3="-1.199789"
                                 z3="-0.645145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.033787"
                                 y3="0.93925"
                                 z3="-0.553785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.368028"
                                 y3="-0.633461"
                                 z3="-1.471942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.008266"
                                 y3="2.363119"
                                 z3="-0.652125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.932576"
                                 y3="2.338679"
                                 z3="0.475732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.013739"
                                 y3="-3.179237"
                                 z3="1.870877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.891129"
                                 y3="-0.832327"
                                 z3="2.260227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.039698"
                                 y3="-0.517147"
                                 z3="0.268227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.804353"
                                 y3="-3.06415"
                                 z3="0.425534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.199337"
                                 y3="-1.974526"
                                 z3="0.429437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.276298"
                                 y3="-3.231993"
                                 z3="-0.506323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.469358"
                                 y3="-1.764568"
                                 z3="3.664579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.077545"
                                 y3="-2.566464"
                                 z3="3.265766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.815583"
                                 y3="-2.182933"
                                 z3="-0.848433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.189983"
                                 y3="-0.405643"
                                 z3="-2.171152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.738202"
                                 y3="-1.326306"
                                 z3="-0.700777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.385695"
                                 y3="-3.771661"
                                 z3="-2.892985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.083792"
                                 y3="2.911662"
                                 z3="0.858399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.923085"
                                 y3="4.086676"
                                 z3="-1.314964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.800548"
                                 y3="2.588546"
                                 z3="-1.670682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.231084"
                                 y3="1.981066"
                                 z3="0.907205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.071586"
                                 y3="0.03633"
                                 z3="2.782122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.709787"
                                 y3="2.749252"
                                 z3="-0.08924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 12 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">487.06528299999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.180134 0.000000 5.378581 2.939478 0.000000 4.651921 5.894199 5.706840 0.000000 5.759465 5.250853 3.707074 3.681561 0.000000 7.606480 7.986993 6.582268 3.546562 3.164851 0.000000 1.727858 3.411631 4.637378 3.003533 4.405479 6.003619 0.000000 1.745959 4.360676 6.381882 5.106217 6.047700 7.724795 2.757424 0.000000 1.581783 4.059965 6.433904 5.418990 7.100319 8.700262 2.760673 2.826366 0.000000 3.701549 1.764255 1.796779 4.890599 3.530292 6.413062 3.165516 4.596223 4.925786 0.000000 4.522205 1.711784 3.424237 7.408775 6.111584 9.107618 4.983995 5.349023 5.407851 2.733046 0.000000 3.756541 1.599105 3.276329 6.078131 5.945559 8.410876 3.801664 5.303438 4.109983 2.739100 2.822754 0.000000 6.144476 4.295371 1.644777 5.297810 2.518727 5.316536 5.070379 6.898902 7.344934 2.700491 4.820531 4.746685 0.000000 5.506633 3.374800 1.707276 5.490353 4.450517 6.785470 4.615690 6.837026 6.218563 2.731718 4.294062 2.870722 2.665662 0.000000 6.211521 3.256223 1.592586 7.237571 5.004551 8.011244 5.832042 7.148845 7.226768 2.736836 2.907322 3.697808 2.797246 2.808307 0.000000 6.705147 7.373142 6.484752 2.435249 4.664829 3.522524 5.015669 7.441298 7.227680 6.292180 8.891290 7.156014 5.865546 5.821623 8.074115 0.000000 8.234178 8.903707 8.082582 4.475539 6.845933 5.560228 6.677001 9.174220 8.385888 8.067729 10.483379 8.326510 7.639168 7.031304 9.617578 2.299761 0.000000 6.288535 5.882351 4.493457 3.439955 4.010474 4.465501 4.693610 7.391814 6.885914 4.812697 7.262247 5.456610 4.077910 3.554024 6.014945 2.488982 3.650252 0.000000 7.855010 7.166484 5.849828 5.580047 6.354505 6.671852 6.477476 9.229867 8.069141 6.499383 8.486680 6.233753 5.785049 4.385704 7.107667 4.102552 3.785126 2.454417 0.000000 9.325677 9.179523 8.151558 6.637541 8.209362 7.768580 7.954885 10.658919 9.280607 8.612995 10.616682 8.164908 8.031733 6.680104 9.442493 4.693119 3.118047 4.233134 2.360873 0.000000 5.347002 5.621905 4.624499 2.342991 1.470094 2.419622 3.810562 5.579911 6.566258 4.098200 6.771329 6.186017 3.705021 4.997622 6.065933 3.596987 5.878957 3.672808 6.127138 7.683087 0.000000 6.467784 6.767092 5.475120 2.434682 2.509116 1.461794 4.796382 6.839474 7.488520 5.276267 8.006265 7.055114 4.414253 5.492801 6.992598 2.526959 4.749055 3.138899 5.473822 6.748055 1.537998 0.000000 4.053994 4.684599 4.333341 1.496523 2.504052 3.654777 2.393935 4.583075 5.129700 3.481744 6.086760 5.074907 3.954399 4.398001 5.827423 3.321293 5.442105 3.255625 5.576226 7.103763 1.542151 2.418972 0.000000 6.084345 6.955939 6.187482 1.478437 3.734308 2.536458 4.393863 6.533657 6.846185 5.743645 8.405385 7.057116 5.453921 5.899994 7.763977 1.463794 3.705646 3.113724 5.229409 6.113007 2.432294 1.564073 2.402228 0.000000 2.814789 4.006218 4.520500 2.454520 3.234818 4.829252 1.483435 3.097732 4.112709 3.123883 5.356821 4.713705 4.500634 4.853335 5.795273 4.687138 6.699657 4.584498 6.751010 8.301914 2.575780 3.798191 1.516642 3.711038 0.000000 6.736639 6.886797 5.783972 3.183856 4.743418 4.313050 5.087664 7.743334 7.193396 5.882269 8.373065 6.445574 5.309971 4.854384 7.331409 1.405489 2.334191 1.363525 2.718279 3.693733 4.022442 3.122192 3.599337 2.559328 4.979467 0.000000 7.643260 8.559693 7.809477 3.469111 6.053500 4.497929 6.033434 8.375716 7.952702 7.604265 10.135677 8.213486 7.243522 7.002602 9.390964 1.411842 1.341088 3.585509 4.520214 4.360148 4.925528 3.784151 4.601597 2.576932 5.850297 2.250979 0.000000 7.709322 7.929146 6.918482 4.317632 6.152286 5.453860 6.147192 8.810428 7.930041 7.095337 9.447948 7.268809 6.554309 5.764129 8.409025 2.244628 1.411627 2.485107 2.414814 2.448895 5.416425 4.416937 4.927246 3.670637 6.229256 1.417490 2.171208 0.000000 1.879998 1.848089 4.479524 5.779498 5.720151 8.198490 2.898600 2.700910 2.965496 2.825157 2.750409 3.005247 5.514395 4.984813 4.894791 7.708418 9.345351 6.764112 8.287923 10.084342 5.789343 7.078982 4.754023 7.072801 3.573730 7.527317 8.819917 8.596914 0.000000 8.228730 8.032050 6.916021 5.434457 6.846720 6.568671 6.781100 9.515332 8.347696 7.344249 9.472718 7.146816 6.730476 5.533082 8.275481 3.577986 2.599852 2.867165 1.376936 1.366840 6.346725 5.470810 5.793887 4.928486 7.030976 2.414994 3.583817 1.427489 8.933862 0.000000 6.925917 6.092797 4.597041 4.708936 5.042193 5.735449 5.495124 8.224900 7.360789 5.246384 7.385640 5.364690 4.449785 3.279078 5.946478 3.629983 4.115115 1.370642 1.366734 3.604873 4.935298 4.464210 4.444525 4.454098 5.624520 2.266789 4.454157 2.726425 7.233579 2.362445 0.000000 5.527418 6.174720 5.454428 2.696105 2.104874 2.466025 4.144263 5.411420 6.809130 4.713866 7.248721 6.912352 4.545088 5.988064 6.796922 4.247760 6.543381 4.722849 7.172391 8.607558 1.108072 2.164081 2.191005 2.873469 2.733636 4.915903 5.448259 6.262858 6.051053 7.297929 6.015145 0.000000 6.844296 6.696100 5.029210 3.096280 2.599493 2.138528 5.162020 7.429299 7.818446 5.181937 7.892838 6.827754 3.907143 4.893043 6.541259 2.563960 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5.635206 6.725859 6.950442 3.180710 7.649789 5.973155 2.881999 4.624751 2.610361 5.120958 0.000000 3.132754 4.920163 5.580474 2.575905 3.828646 4.889892 2.126160 2.869593 4.355283 4.139562 6.196416 5.689324 5.453760 5.954242 6.811756 4.992692 7.014915 5.370340 7.569735 8.933740 2.942464 4.090898 2.174232 3.849447 1.104643 5.549316 6.025788 6.752668 4.152539 7.697607 6.503360 2.692196 4.841982 3.082125 4.189062 1.819030 0.000000 6.635017 6.106391 4.399670 4.367930 0.987656 2.970486 5.321216 6.767059 8.015957 4.364262 6.818769 6.865776 3.013326 5.250566 5.553890 5.182932 7.362819 4.700072 7.007458 8.810075 2.033414 2.784586 3.357433 4.202630 4.057792 5.355131 6.523222 6.736731 6.546975 7.464640 5.724916 2.329430 2.900548 3.643607 4.785134 3.674650 4.494542 0.000000 8.429990 8.711309 7.119856 4.180278 3.900338 0.989616 6.779985 8.638250 9.454174 7.132449 9.844418 9.017619 5.797970 7.188222 8.552333 3.556929 5.311885 4.580991 6.559705 7.482079 3.277444 2.028277 4.413699 2.927151 5.694965 4.298892 4.347195 5.271945 9.034320 6.365289 5.758096 3.446338 2.329361 4.785618 2.896419 6.020020 5.798925 3.658225 0.000000 8.031459 9.253967 8.639337 3.757379 6.564350 4.634776 6.470975 8.582523 8.329149 8.293988 10.839929 9.006611 8.022389 7.939982 10.230146 2.188885 2.158881 4.581193 5.604163 5.275840 5.310228 4.181759 5.069307 2.881631 6.207236 3.288074 1.088569 3.232035 9.334256 4.621351 5.523596 5.631130 4.476643 5.253144 2.538618 7.133406 6.191008 6.962249 4.482690 0.000000 2.446555 2.428969 5.291548 6.768575 6.811415 9.293235 3.805729 3.148806 3.042825 3.771550 2.903641 3.351709 6.464895 5.729905 5.474969 8.680919 10.209465 7.707844 9.061861 10.813710 6.887887 8.164158 5.816897 8.097051 4.614534 8.463327 9.737907 9.460579 1.102908 9.725290 8.078870 7.129118 8.364289 5.699863 8.815886 4.262443 5.106549 7.628023 10.128240 10.247912 0.000000 2.457503 2.412188 4.572815 5.899220 5.400055 7.965740 3.274401 2.585688 3.789020 2.868236 2.888824 3.847812 5.398532 5.404741 4.922641 7.955907 9.775805 7.110088 8.850509 10.707504 5.574751 6.989196 4.778560 7.147213 3.499892 7.886472 9.134017 9.061023 1.100799 9.492888 7.701660 5.689227 7.277334 4.865146 7.821689 2.853666 3.956543 6.121392 8.851969 9.593249 1.792688 0.000000 2.332193 5.252734 7.289536 5.355702 6.752172 8.108383 3.290318 0.991686 2.940149 5.520393 6.282721 6.059889 7.765028 7.637882 8.107669 7.692734 9.323700 7.904686 9.700389 10.953891 6.117171 7.273308 5.093809 6.795753 3.681702 8.106713 8.497231 9.094683 3.582268 9.865477 8.773170 5.866467 7.939783 5.637448 7.059025 3.959246 3.230627 7.452187 9.008673 8.600303 3.886718 3.551734 0.000000 6.884724 5.555910 3.824948 5.273617 4.981070 6.213516 5.590340 8.229572 7.390582 4.748965 6.686802 4.810558 3.850882 2.427371 5.039196 4.548193 5.206271 2.091016 2.100959 4.460220 5.166960 4.945543 4.709097 5.165029 5.740796 3.256683 5.488829 3.819312 6.908019 3.336934 1.093242 6.271263 4.078525 3.656127 6.233621 5.902354 6.721383 5.670454 6.307165 6.541746 7.716407 7.367972 8.872204 0.000000 9.787260 9.391961 8.327283 7.432365 8.772527 8.567161 8.498036 11.209442 9.693180 8.922896 10.752244 8.265230 8.318127 6.771608 9.503177 5.590306 4.132131 4.784155 2.539315 1.018281 8.371663 7.511112 7.767698 6.973970 8.921388 4.475727 5.354856 3.358055 10.422529 2.060800 3.899388 9.344266 6.794949 6.952043 7.658503 9.513674 9.625444 9.386764 8.285733 6.287862 11.099015 11.091351 11.544671 4.565560 0.000000 9.762238 9.893112 8.971590 6.848360 8.738002 7.972869 8.377955 11.024388 9.659462 9.317125 11.388961 8.916122 8.793489 7.545376 10.315538 4.801425 2.835603 4.847356 3.287480 1.017824 8.073979 7.046095 7.505579 6.259408 8.706541 4.055351 4.168863 2.662533 10.668681 2.073777 4.430658 8.922774 6.514444 6.892980 6.732331 9.446178 9.236674 9.312697 7.639201 4.940978 11.402079 11.284150 11.239810 5.361757 1.772250 0.000000 5.324023 2.278215 2.962309 7.692398 6.010503 9.081171 5.540584 6.182599 6.241036 2.830794 1.008923 3.126513 4.371863 3.956771 2.064148 8.976825 10.551774 7.159615 8.299885 10.521678 6.844585 8.007259 6.309831 8.547266 5.784035 8.363055 10.255958 9.437039 3.638813 9.377796 7.185547 7.401221 7.776359 5.796538 9.500235 5.006642 6.694354 6.656344 9.760951 11.016200 3.895427 3.710424 7.137280 6.383263 10.605601 11.345106 0.000000 5.797862 4.504219 2.363378 4.448163 1.481731 4.357500 4.567573 6.404076 7.064245 2.771080 5.237003 5.058601 1.048029 3.210376 3.667670 5.164479 7.115573 3.747593 5.794045 7.904970 2.679226 3.479788 3.118327 4.578238 3.772233 4.826137 6.569261 6.165093 5.423303 6.558422 4.432295 3.505607 3.131233 2.773229 5.494487 3.294008 4.640874 2.093954 4.921761 7.263939 6.456892 5.237503 7.215451 4.076015 8.314295 8.577150 4.959711 0.000000 5.045631 2.889727 2.276833 5.702407 5.134013 7.454716 4.385102 6.520547 5.570930 2.805316 3.927414 2.003338 3.529548 1.012063 3.105311 6.188414 7.274115 4.043769 4.654478 6.825770 5.530265 6.097598 4.682096 6.299762 4.920571 5.231648 7.291746 6.039913 4.518944 5.758652 3.708716 6.470365 5.595918 3.685966 7.378218 4.777318 6.011419 6.000366 7.901357 8.214821 5.138043 5.114240 7.293282 2.954400 6.876488 7.676713 3.739324 4.001495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H18N5O12P3</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="P"
                                 id="a1"
                                 x3="-2.880024"
                                 y3="-2.094535"
                                 z3="-1.606776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-3.495574"
                                 y3="0.877336"
                                 z3="-0.656864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-1.775054"
                                 y3="2.345559"
                                 z3="1.220544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.385977"
                                 y3="-2.302865"
                                 z3="0.236645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.035057"
                                 y3="-0.331415"
                                 z3="3.037053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.785712"
                                 y3="-1.837944"
                                 z3="3.461965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.340933"
                                 y3="-1.756804"
                                 z3="-0.897812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.48558"
                                 y3="-3.482577"
                                 z3="-0.73786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.818252"
                                 y3="-2.229142"
                                 z3="-3.181611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.411753"
                                 y3="0.739081"
                                 z3="0.728348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.890235"
                                 y3="1.62655"
                                 z3="-0.005862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.73889"
                                 y3="1.652522"
                                 z3="-1.83315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.772231"
                                 y3="1.987036"
                                 z3="2.47398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.745569"
                                 y3="2.746849"
                                 z3="-0.080962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.024125"
                                 y3="3.303237"
                                 z3="1.463449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.544264"
                                 y3="-1.185228"
                                 z3="0.084579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="5.234086"
                                 y3="-0.708725"
                                 z3="-1.400798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.344358"
                                 y3="0.994938"
                                 z3="0.038417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="3.410782"
                                 y3="2.607512"
                                 z3="-1.473704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="5.365903"
                                 y3="2.120733"
                                 z3="-2.70426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.712828"
                                 y3="-1.402473"
                                 z3="2.292313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.240649"
                                 y3="-1.23127"
                                 z3="2.248831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.310982"
                                 y3="-1.429694"
                                 z3="0.803687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.647606"
                                 y3="-1.972106"
                                 z3="0.932825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.039663"
                                 y3="-2.059803"
                                 z3="0.522754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.344099"
                                 y3="0.143286"
                                 z3="-0.328198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.684592"
                                 y3="-1.642802"
                                 z3="-0.610815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.399118"
                                 y3="0.417251"
                                 z3="-1.234375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.095853"
                                 y3="-0.855623"
                                 z3="-0.884798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.407574"
                                 y3="1.721145"
                                 z3="-1.815335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.44933"
                                 y3="2.209804"
                                 z3="-0.587475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.478506"
                                 y3="-2.372227"
                                 z3="2.774492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.482248"
                                 y3="-0.154629"
                                 z3="2.178351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.380437"
                                 y3="-0.419155"
                                 z3="0.359585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.147839"
                                 y3="-2.929552"
                                 z3="1.159575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.797187"
                                 y3="-1.599018"
                                 z3="1.184119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.006372"
                                 y3="-3.154169"
                                 z3="0.66935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.239483"
                                 y3="-0.405971"
                                 z3="4.000441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.706075"
                                 y3="-1.511744"
                                 z3="3.622792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.054011"
                                 y3="-2.660233"
                                 z3="-0.495284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.973539"
                                 y3="-0.829685"
                                 z3="-1.55218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.411541"
                                 y3="-1.220189"
                                 z3="0.104743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.349514"
                                 y3="-4.344192"
                                 z3="-1.209607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.658775"
                                 y3="2.929801"
                                 z3="-0.359867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.306814"
                                 y3="3.05619"
                                 z3="-3.102161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.100381"
                                 y3="1.475669"
                                 z3="-2.987809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.647898"
                                 y3="2.460757"
                                 z3="0.507262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.389313"
                                 y3="1.019873"
                                 z3="2.601789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.216188"
                                 y3="2.625949"
                                 z3="-0.968752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a43" order="S"/>
                           <bond atomRefs2="a11 a47" order="S"/>
                           <bond atomRefs2="a13 a48" order="S"/>
                           <bond atomRefs2="a14 a49" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a31 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 18 N 5 O 12 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">487.06528299999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1601596 0.0838934 0.0771477</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= 27495 NPrTT= 138252 LenC2= 21818 LenP2D= 63261.</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= 370 RedAO= T EigKep= 1.44D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 349 349 349 349 349 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">-2626.87294870440</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2625.82905568012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.043893024283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2626.86883378435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.039778104229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2625.26019782050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.608635963851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.00280242322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.742604602718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.97359297662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029209446592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2627.91197618128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.061616795340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04103075866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129054577375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04730651744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006275758777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04739773160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091214168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04741153158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013799980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744008475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028553167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04743628508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003799673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744200365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005718575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744198422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744230925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744233332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744233388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744233423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2628.04744233432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-2628.04744233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.618058302195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.450590655154e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.104935272509e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2381384762.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      436612 IEndB=      436612 NGot=  2818572288 MDV=   462719747</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462719747 LenY=   462582406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  68635 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 2818571424 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2380962920.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 3.12D-14 1.00D-09 XBig12= 4.55D+02 1.08D+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= 3.12D-14 1.00D-09 XBig12= 1.77D+02 2.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 7.59D-01 8.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 8.28D-04 2.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 2.89D-07 3.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 2.56D-11 3.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 4.95D-15 7.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 750 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 261.24 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">286.675 -1.695 263.527 -18.985 -17.322 233.517</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">493.820 -17.128 502.143 -83.306 -62.980 473.756</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">PT8972.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-13T03:51:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-76.54711 -76.53147 -76.52478 -18.84222 -18.82126 -18.81731 -18.81127 -18.81061 -18.80746 -18.80225 -18.80126 -18.79818 -18.77224 -18.76837 -18.76484 -14.08433 -14.03324 -14.02086 -14.01268 -14.00360 -10.02920 -10.00924 -10.00481 -9.99908 -9.98866 -9.98732 -9.98437 -9.98180 -9.97179 -9.96568 -9.94945 -6.51500 -6.50200 -6.49507 -4.73228 -4.73096 -4.73048 -4.71923 -4.71820 -4.71669 -4.71226 -4.71133 -4.70973 -1.01443 -1.00752 -0.99355 -0.98897 -0.97721 -0.97521 -0.96285 -0.95104 -0.94416 -0.93599 -0.91220 -0.90685 -0.90102 -0.89436 -0.87195 -0.84131 -0.80155 -0.75618 -0.74533 -0.72988 -0.71411 -0.66724 -0.62745 -0.61800 -0.60866 -0.60426 -0.59666 -0.57859 -0.56068 -0.55597 -0.53654 -0.53041 -0.51770 -0.51569 -0.50861 -0.50132 -0.49943 -0.48403 -0.48095 -0.46830 -0.46524 -0.44990 -0.44760 -0.44172 -0.44039 -0.43085 -0.42533 -0.42250 -0.41602 -0.41335 -0.40572 -0.40188 -0.39226 -0.39144 -0.38278 -0.37526 -0.37152 -0.36803 -0.36758 -0.34733 -0.34385 -0.33869 -0.33169 -0.32850 -0.32571 -0.32106 -0.31062 -0.30642 -0.29905 -0.29818 -0.29483 -0.29230 -0.28361 -0.27512 -0.27156 -0.26933 -0.26857 -0.26436 -0.26293 -0.26152 -0.25674 -0.25540 -0.25295 -0.24853 -0.24009 -0.21185 -0.20841</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.08384 -0.07377 -0.06958 -0.05246 -0.04661 -0.04116 -0.02856 -0.02367 -0.01799 -0.00659 -0.00078 0.01169 0.01249 0.02641 0.03478 0.04444 0.04972 0.05114 0.05205 0.05528 0.06545 0.07649 0.07688 0.08606 0.08805 0.09026 0.09493 0.10301 0.10998 0.11109 0.11417 0.11908 0.13063 0.13572 0.14149 0.14509 0.14707 0.14916 0.15911 0.16142 0.17162 0.17905 0.18332 0.19621 0.20092 0.20949 0.22022 0.22355 0.22870 0.23971 0.24648 0.25241 0.25890 0.26636 0.26880 0.27674 0.28314 0.28345 0.28629 0.29384 0.30327 0.30580 0.30901 0.31352 0.32234 0.32676 0.33304 0.33926 0.34505 0.35221 0.35471 0.36610 0.37371 0.37714 0.38397 0.39115 0.39375 0.39711 0.40313 0.40831 0.41767 0.41895 0.42809 0.43030 0.44030 0.44418 0.45269 0.45972 0.46706 0.47291 0.47951 0.49359 0.49679 0.50593 0.51954 0.52455 0.52745 0.53468 0.54875 0.56364 0.56391 0.57721 0.59152 0.59308 0.59598 0.60292 0.61016 0.61089 0.61489 0.62490 0.63546 0.64278 0.65369 0.66338 0.66977 0.67407 0.68444 0.69080 0.69999 0.71149 0.71458 0.72331 0.72932 0.73960 0.75069 0.75992 0.76404 0.77044 0.77669 0.78299 0.79135 0.79382 0.80415 0.81010 0.81456 0.81898 0.82391 0.82872 0.83440 0.84085 0.85257 0.85812 0.87093 0.87607 0.88330 0.89227 0.91165 0.92116 0.92825 0.93595 0.93996 0.94731 0.95459 0.96232 0.97298 0.98834 0.99126 1.00438 1.01139 1.02337 1.03264 1.04027 1.05659 1.06541 1.08478 1.08726 1.10859 1.11989 1.13345 1.14162 1.16786 1.17118 1.19572 1.22295 1.23326 1.24730 1.26296 1.28574 1.29323 1.33258 1.34679 1.38299 1.41977 1.43245 1.45983 1.46962 1.48537 1.51795 1.54362 1.55173 1.58351 1.65806 1.65992 1.69366 1.75122 1.78490 1.81306 4.55982 4.58799 4.60176 4.61153 4.64215 4.66862 4.69174 4.71037 4.74390 6.09497 6.12991 6.28008 22.33979 22.40332 22.44380 22.49663 22.50409 22.52739 22.53567 22.57154 22.59230 22.63556 22.70732 31.44429 31.47441 31.51739 31.53605 31.56293 41.36570 41.37995 41.40385 41.42721 41.44801 41.46899 41.47746 41.49730 41.50036 41.50536 41.53325 41.56084 166.42791 166.48017 166.64843</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">P P P O O O O O O O O O O O O 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">1.313266 1.292652 1.434481 -0.226572 -0.548712 -0.447525 -0.506374 -0.684132 -0.568387 -0.743957 -0.662940 -0.613996 -0.716601 -0.671952 -0.631287 -0.168519 -0.078197 -0.092682 -0.055560 -0.607695 -0.098713 -0.200399 -0.022308 -0.128146 -0.295083 0.187290 -0.206918 -0.109804 -1.014613 0.168493 -0.359286 0.268145 0.314756 0.307418 0.243377 0.244232 0.237447 0.403548 0.362056 0.271008 0.356620 0.339638 0.402214 0.294551 0.337744 0.345351 0.435845 0.465684 0.434540</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P P P O O O O O O O O O O O O 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="31">1.313266 1.292652 1.434481 -0.226572 -0.145163 -0.085468 -0.506374 -0.281917 -0.568387 -0.743957 -0.227095 -0.613996 -0.250917 -0.237412 -0.631287 -0.168519 -0.078197 -0.092682 -0.055560 0.075400 0.169432 0.114357 0.285110 0.115231 0.186595 0.187290 0.064091 -0.109804 -0.318355 0.168493 -0.064735</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">1.93807919e+00 -2.61731106e+00 2.19855357e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86675219e+02 -1.69543288e+00 2.63527236e+02 -1.89853382e+01 -1.73216980e+01 2.33516548e+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">-7.2181 -4.0216 -1.5051 -0.0016 -0.0009 0.0003 20.1118 23.1096 34.1954</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">19.7338 23.0950 34.1795 38.8707 47.0199 56.4851 64.4691 70.2803 89.3775 94.8430 102.3101 104.9665 118.1368 128.3843 146.7121 157.0405 170.5072 175.1796 192.4266 195.2555 206.0673 209.8404 224.6187 228.2024 232.2106 235.4258 269.5081 278.4333 292.5670 301.8888 304.6822 319.3921 327.1874 329.7511 337.2406 345.0878 355.3735 364.7327 370.6786 380.3678 399.7300 414.4493 438.2947 445.6348 488.5284 511.0685 521.1560 528.0080 537.1723 550.6012 552.7709 566.9635 570.9576 593.4317 599.8366 616.6199 638.7512 644.9640 652.1358 660.4651 676.7329 677.8687 705.6918 709.5349 720.8506 740.0989 781.8501 785.1914 789.9462 804.6506 820.8959 824.3394 853.1929 860.3000 897.7976 932.0851 950.0688 953.2593 959.9984 981.9461 990.1937 1001.5091 1007.0638 1015.1129 1022.5646 1028.9272 1033.6152 1049.4796 1074.6429 1075.4894 1132.3249 1145.2744 1153.0910 1156.2561 1174.4769 1178.8981 1186.1692 1197.8710 1219.6608 1222.0347 1231.0533 1241.8953 1270.2396 1276.1003 1290.6545 1298.6359 1300.3969 1312.6274 1326.2762 1345.1869 1359.4104 1374.0642 1378.6255 1381.8680 1386.9638 1391.4839 1409.8074 1432.2801 1441.2023 1463.8909 1548.3679 1578.9979 1634.1501 2595.0462 3000.6093 3009.5702 3028.1704 3034.6421 3053.9728 3058.0717 3076.8588 3136.1979 3180.3214 3227.1545 3248.1034 3310.4824 3537.5411 3581.7387 3590.0310 3611.2432 3692.4746</array>
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                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a11 a47" order="S"/>
                  <bond atomRefs2="a13 a48" order="S"/>
                  <bond atomRefs2="a14 a49" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">487.06528299999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-19,21,23-24H,1,4,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,31,27,29,23,28,21,22,30,26,24,20,19,18,17,16,5,6,8,9,11,12,13,14,15,7,4,10,1,2,3/E:(23,24)/CRV:2.3,3.3,6.3,9.3,10.3,13.2,14.2,15.2,20.1,22.1,25.1,29.4,30.4,31.4/rA:49P4P4P4OOOOOO1OOO1OOO1NN2N2N2NCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;;;s5;s6s21;s4s21;s4s16s22;s7s23;s16s18;s16s17;s17s26;s1s2;s19s20s28;s18s19;s21;s22;s23;s24;s25;s25;s5;s6;s27;s29;s29;s8;s31;s20;s20;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
