<?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-KIMIK2160</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="-3.0831"
                        y3="-0.0190"
                        z3="0.1536"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.1747"
                        y3="-0.3862"
                        z3="1.6154"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2609"
                        y3="-1.0208"
                        z3="0.5685"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.0467"
                        y3="-0.1169"
                        z3="0.0319"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.2302"
                        y3="-1.2994"
                        z3="-0.8933"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.2164"
                        y3="1.0875"
                        z3="-0.3446"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.5645"
                        y3="0.7103"
                        z3="-0.2157"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.7185"
                        y3="0.9078"
                        z3="-0.3473"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.4414"
                        y3="-0.5384"
                        z3="0.2942"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.9237"
                        y3="1.5986"
                        z3="-0.7093"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3434"
                        y3="-2.6223"
                        z3="-0.2929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.5286"
                        y3="-1.9592"
                        z3="-0.9316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.3670"
                        y3="1.2798"
                        z3="0.5285"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2948"
                        y3="2.3243"
                        z3="0.4214"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3407"
                        y3="0.0911"
                        z3="0.0524"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1039"
                        y3="0.6413"
                        z3="-0.2487"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7699"
                        y3="-0.7598"
                        z3="0.3728"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2376"
                        y3="1.3117"
                        z3="-0.6000"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.7237"
                        y3="0.1375"
                        z3="-0.0622"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.4389"
                        y3="-1.3679"
                        z3="0.6068"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8579"
                        y3="-3.4227"
                        z3="-0.8350"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3265"
                        y3="-2.7150"
                        z3="0.7831"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.3113"
                        y3="-1.5947"
                        z3="-0.2812"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.8463"
                        y3="-2.3119"
                        z3="-1.9030"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.3070"
                        y3="1.4653"
                        z3="0.0262"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.4337"
                        y3="0.6986"
                        z3="1.4367"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6110"
                        y3="2.4459"
                        z3="1.2501"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5089"
                        y3="3.2164"
                        z3="-0.1507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5522"
                        y3="1.6294"
                        z3="-0.6478"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.4879"
                        y3="1.8067"
                        z3="-0.7614"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0040"
                        y3="-1.7208"
                        z3="0.8158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.9080"
                        y3="2.0807"
                        z3="-0.9702"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.1134"
                        y3="-1.4448"
                        z3="1.6496"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.5329"
                        y3="-1.4001"
                        z3="0.6017"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.0832"
                        y3="-2.2103"
                        z3="0.0044"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 6 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.11916099999985</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/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/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-23608.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=000160105.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 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">000160105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">31 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">1 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 17 17 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 5 6 7 15 19 20 11 12 13 14 15 29 15 16 30 16 17 16 18 12 21 22 23 24 14 25 26 27 28 19 31 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.51 1.6604 1.6604 1.7246 1.2284 1.3505 1.4315 1.4572 1.4569 1.4571 1.4569 1.3975 1.0157 1.3959 1.4142 1.0162 1.3418 1.3491 1.3419 1.3493 1.5008 1.0818 1.0801 1.081 1.0812 1.5007 1.0818 1.0803 1.0813 1.0812 1.3799 1.0838 1.38 1.0853 1.0951 1.0945 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 5 5 6 19 1 1 1 1 1 1 15 15 15 16 16 16 5 5 12 12 21 5 5 11 11 23 6 6 14 14 25 6 6 13 13 27 3 3 7 8 8 9 9 9 19 10 10 19 4 4 17 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 6 7 6 7 7 20 11 12 13 14 15 29 29 16 30 30 17 18 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 7 8 8 9 10 10 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">114.6754 114.2754 111.318 105.3214 105.6096 104.7706 117.4505 116.5618 116.4069 116.5597 116.4042 122.8639 118.9745 118.1616 127.8129 117.517 114.6701 114.5539 114.5453 115.4915 119.154 117.9095 118.3094 115.3845 118.474 115.6724 117.6933 118.053 115.965 115.5023 118.7829 117.926 118.5915 115.4006 117.6716 115.6519 118.3867 118.0712 115.9752 122.584 126.9098 110.5062 116.1226 116.1109 127.7665 123.7501 112.4597 123.7902 123.7462 115.038 121.2158 122.1861 122.1759 115.638 111.2439 107.3187 111.2451 107.4255 111.9178 107.4274</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 29 29 16 16 30 30 15 15 30 30 17 17 16 16 18 18 16 16 21 21 22 22 25 25 26 26 9 9 31 31 10 10 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 19 20 20 20 11 11 12 12 13 13 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 16 16 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">11 12 11 12 11 12 13 14 13 14 13 14 15 29 15 29 15 29 17 18 33 34 35 21 22 23 24 25 26 27 28 3 8 3 8 3 7 3 7 9 10 9 10 8 10 19 31 8 9 19 32 23 24 23 24 27 28 27 28 4 18 4 18 4 17 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-3.7443 66.5092 -130.2555 -60.002 119.1953 -170.5512 -17.0099 53.2396 109.7461 179.9956 -139.1065 -68.8571 55.9947 -124.0682 -69.0581 110.8791 -179.9982 -0.0611 -0.0008 -179.9841 -62.7566 179.9995 62.7526 -144.1352 -0.06 -0.6254 143.797 -144.1229 -0.5799 0.5953 143.7676 0.1817 -179.9104 -179.7559 0.152 -0.0049 -179.9078 -179.996 0.1011 0.0051 -179.9933 179.9964 -0.0019 179.9978 -0.0041 0.01 -179.9997 -179.9955 0.0064 -0.0148 -179.999 147.2988 0.1598 0.5437 -146.5954 148.5942 0.1193 1.2642 -147.2107 179.9979 -0.0177 0.0088 179.9931 -179.9953 0.0203 -0.0121 -179.9965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 9668 LenP2D= 30225.</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= 238 RedAO= T EigKep= 1.66D-03 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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 19 out of a maximum of 174</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="99">0.00181 0.00436 0.01275 0.01451 0.01578 0.01662 0.01735 0.01955 0.02308 0.02340 0.02350 0.02354 0.02361 0.02372 0.02403 0.02449 0.02488 0.02548 0.02804 0.03630 0.03668 0.03731 0.03849 0.04130 0.04436 0.04463 0.05274 0.06861 0.07770 0.09638 0.10053 0.10711 0.10873 0.11265 0.12245 0.12356 0.12407 0.12512 0.14696 0.14998 0.15885 0.15947 0.15981 0.16006 0.16009 0.16040 0.16069 0.16374 0.17221 0.17549 0.17951 0.19246 0.22527 0.22899 0.23545 0.23691 0.24093 0.24886 0.25025 0.25465 0.26853 0.27405 0.28978 0.29758 0.33244 0.33619 0.34037 0.34234 0.34316 0.34725 0.35152 0.35362 0.35476 0.35776 0.35811 0.35846 0.35854 0.35880 0.35952 0.36062 0.36306 0.36826 0.38628 0.39951 0.41416 0.44434 0.44976 0.45194 0.45947 0.46685 0.47342 0.47888 0.51939 0.54383 0.54439 0.55261 0.57544 0.67770 0.91383</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.84919963D-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">0.00105777 0.00000098</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000112 0.00000104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">3.03022 3.38086 3.39163 3.33652 2.37414 2.63287 2.77850 2.88575 2.88418 2.86080 2.87734 2.65926 1.93730 2.66959 2.65542 1.93381 2.56520 2.58099 2.60549 2.55808 2.85923 2.06820 2.07029 2.07314 2.06791 2.86493 2.06700 2.07264 2.07342 2.06682 2.67838 2.06885 2.68841 2.06882 2.09157 2.07697 2.09179 2.04130 2.02584 2.04795 1.78528 1.86740 1.63953 2.04439 2.08241 2.03054 2.06286 2.03449 2.16445 1.99589 2.11998 2.23153 2.07039 1.96861 2.03290 2.03186 1.96756 2.05229 2.08897 2.06762 2.02420 2.03966 1.98020 2.04981 2.09904 2.02942 1.98652 2.06814 2.10035 2.05028 2.01044 2.03898 1.98722 2.05230 2.09495 2.03062 2.14812 2.19354 1.94134 2.10515 1.97586 2.20160 2.13093 2.01675 2.13545 2.13176 2.05456 2.09687 2.20870 2.03792 2.03650 1.93826 1.83234 1.93924 1.91806 1.91705 1.91734 -1.16749 0.02082 2.88196 -2.21291 1.17062 2.35893 -1.11458 0.07928 1.12893 2.32280 3.02001 -2.06931 0.95585 -2.26617 -1.37871 1.68246 3.08705 -0.13496 -0.01825 3.13580 -1.05292 -3.12500 1.08645 -2.49053 -0.06444 -0.03799 2.39732 -2.46797 -0.01985 -0.01557 2.43006 0.23248 -2.88952 -2.82320 0.33798 0.25286 -2.90894 -2.70523 0.41615 0.32200 -2.85392 -2.99421 0.11305 -3.14049 0.04017 -0.01784 3.13468 -3.13074 -0.02573 -0.01150 3.13315 2.65954 0.01149 0.00722 -2.64082 2.64622 -0.00134 0.03980 -2.60776 3.13935 -0.01469 -0.01392 3.11524 -3.12270 0.03009 0.01577 -3.11463</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">0.00018 0.00003 0.00003 -0.00007 -0.00008 0.00011 0.00006 -0.00003 -0.00006 0.00006 0.00000 -0.00007 -0.00002 0.00004 0.00001 0.00000 0.00005 -0.00006 -0.00008 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00005 -0.00004 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00004 0.00008 -0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">0.00034 0.00024 0.00026 -0.00017 -0.00007 0.00014 0.00005 0.00019 0.00011 0.00030 0.00030 -0.00018 -0.00005 0.00020 0.00002 -0.00002 0.00009 -0.00015 -0.00016 0.00001 -0.00012 -0.00003 -0.00002 -0.00003 -0.00004 -0.00012 -0.00005 -0.00004 -0.00003 -0.00005 0.00001 -0.00002 -0.00011 -0.00002 -0.00002 -0.00004 -0.00003 0.00021 0.00053 -0.00013 -0.00041 -0.00042 0.00015 -0.00001 -0.00053 -0.00023 -0.00071 -0.00034 0.00002 0.00017 -0.00018 -0.00008 -0.00014 0.00010 0.00001 0.00004 -0.00005 0.00008 -0.00012 0.00001 0.00006 -0.00007 -0.00003 -0.00005 -0.00020 0.00020 -0.00001 0.00001 -0.00011 -0.00002 0.00005 -0.00003 -0.00016 0.00007 -0.00012 0.00010 0.00002 0.00003 -0.00006 -0.00011 0.00017 -0.00007 0.00005 0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00059 0.00021 0.00009 -0.00029 0.00018 -0.00020 0.00028 -0.00028 0.00058 0.00002 0.00013 -0.00043 -0.00129 -0.00123 -0.00106 -0.00100 -0.00062 -0.00056 -0.00007 -0.00006 -0.00002 0.00000 0.00001 -0.00020 -0.00007 0.00056 0.00077 -0.00026 -0.00017 0.00089 0.00081 -0.00016 0.00049 -0.00024 0.00041 0.00030 -0.00036 0.00102 0.00035 0.00087 0.00045 0.00017 -0.00026 -0.00029 0.00019 -0.00007 -0.00014 0.00029 -0.00016 0.00002 0.00004 0.00002 0.00008 0.00014 0.00020 -0.00005 -0.00018 0.00009 -0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00007 0.00007 0.00005 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">0.00005 -0.00003 0.00007 -0.00003 -0.00002 0.00010 0.00009 -0.00019 -0.00026 0.00010 -0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00005 -0.00003 -0.00007 0.00002 0.00015 -0.00003 -0.00006 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00014 0.00007 0.00019 -0.00006 -0.00006 0.00012 0.00020 0.00043 0.00003 -0.00002 -0.00007 -0.00015 0.00029 0.00030 -0.00006 -0.00024 -0.00006 0.00005 0.00007 -0.00021 0.00002 -0.00007 0.00013 0.00007 0.00005 -0.00004 0.00010 -0.00009 0.00001 -0.00020 0.00012 0.00006 -0.00001 -0.00005 -0.00001 0.00022 -0.00016 -0.00003 -0.00001 0.00005 -0.00004 0.00007 -0.00007 -0.00001 0.00007 -0.00005 -0.00003 -0.00002 -0.00004 0.00006 0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00106 -0.00064 -0.00104 -0.00062 -0.00102 -0.00061 -0.00184 -0.00185 -0.00178 -0.00178 -0.00183 -0.00184 -0.00004 0.00089 -0.00004 0.00089 -0.00021 0.00071 -0.00009 -0.00004 0.00002 0.00002 0.00004 0.00047 0.00052 -0.00020 -0.00018 0.00008 -0.00019 0.00026 0.00012 0.00046 0.00029 -0.00051 -0.00068 -0.00054 -0.00037 -0.00054 -0.00037 -0.00016 -0.00030 -0.00015 -0.00029 -0.00009 0.00007 -0.00020 0.00014 0.00024 0.00009 -0.00012 0.00005 -0.00012 -0.00004 -0.00034 -0.00027 0.00020 0.00014 -0.00013 -0.00019 0.00021 0.00016 -0.00015 -0.00019 -0.00003 0.00001 -0.00021 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">0.00039 0.00021 0.00033 -0.00020 -0.00010 0.00024 0.00014 -0.00001 -0.00015 0.00040 0.00028 -0.00020 -0.00006 0.00015 -0.00001 0.00000 0.00014 -0.00019 -0.00023 0.00003 0.00003 -0.00006 -0.00008 -0.00003 -0.00004 -0.00010 -0.00006 -0.00006 -0.00006 -0.00005 0.00005 -0.00004 -0.00018 -0.00003 -0.00004 -0.00004 -0.00004 0.00022 0.00039 -0.00006 -0.00021 -0.00048 0.00009 0.00010 -0.00032 0.00020 -0.00068 -0.00035 -0.00005 0.00002 0.00010 0.00023 -0.00019 -0.00014 -0.00005 0.00009 0.00002 -0.00013 -0.00010 -0.00006 0.00018 0.00000 0.00002 -0.00009 -0.00010 0.00012 0.00000 -0.00018 0.00001 0.00004 0.00004 -0.00008 -0.00017 0.00029 -0.00028 0.00007 0.00001 0.00008 -0.00010 -0.00004 0.00011 -0.00008 0.00012 -0.00003 -0.00010 0.00001 -0.00006 0.00005 0.00006 0.00004 -0.00010 -0.00002 0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00046 -0.00043 -0.00094 -0.00091 -0.00084 -0.00081 -0.00157 -0.00213 -0.00120 -0.00176 -0.00170 -0.00227 -0.00132 -0.00034 -0.00109 -0.00011 -0.00083 0.00016 -0.00015 -0.00010 0.00000 0.00002 0.00005 0.00028 0.00046 0.00036 0.00059 -0.00018 -0.00035 0.00115 0.00093 0.00030 0.00077 -0.00075 -0.00027 -0.00024 -0.00073 0.00048 -0.00001 0.00071 0.00014 0.00002 -0.00055 -0.00038 0.00026 -0.00027 0.00000 0.00052 -0.00008 -0.00010 0.00009 -0.00010 0.00004 -0.00021 -0.00007 0.00016 -0.00005 -0.00004 -0.00025 0.00016 0.00011 -0.00012 -0.00017 0.00004 0.00008 -0.00016 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">3.03061 3.38107 3.39196 3.33632 2.37404 2.63311 2.77864 2.88575 2.88403 2.86120 2.87761 2.65906 1.93724 2.66975 2.65542 1.93381 2.56535 2.58080 2.60526 2.55811 2.85926 2.06814 2.07021 2.07311 2.06787 2.86483 2.06694 2.07258 2.07336 2.06678 2.67843 2.06881 2.68823 2.06879 2.09153 2.07693 2.09175 2.04152 2.02623 2.04789 1.78507 1.86692 1.63962 2.04449 2.08208 2.03074 2.06218 2.03414 2.16439 1.99591 2.12008 2.23177 2.07020 1.96847 2.03286 2.03196 1.96758 2.05216 2.08887 2.06756 2.02438 2.03966 1.98023 2.04971 2.09894 2.02953 1.98652 2.06796 2.10036 2.05032 2.01048 2.03890 1.98705 2.05259 2.09467 2.03069 2.14812 2.19362 1.94125 2.10511 1.97596 2.20152 2.13105 2.01673 2.13536 2.13177 2.05450 2.09692 2.20875 2.03796 2.03641 1.93825 1.83236 1.93922 1.91804 1.91711 1.91731 -1.16796 0.02039 2.88101 -2.21383 1.16978 2.35812 -1.11615 0.07715 1.12774 2.32104 3.01831 -2.07158 0.95452 -2.26651 -1.37981 1.68235 3.08623 -0.13480 -0.01840 3.13570 -1.05292 -3.12498 1.08651 -2.49025 -0.06399 -0.03763 2.39791 -2.46815 -0.02020 -0.01442 2.43100 0.23278 -2.88875 -2.82395 0.33771 0.25262 -2.90967 -2.70475 0.41614 0.32271 -2.85378 -2.99419 0.11250 -3.14088 0.04043 -0.01811 3.13467 -3.13021 -0.02581 -0.01160 3.13324 2.65943 0.01153 0.00701 -2.64089 2.64638 -0.00139 0.03976 -2.60801 3.13951 -0.01458 -0.01404 3.11506 -3.12266 0.03017 0.01561 -3.11474</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000176 0.000031 0.003816 0.001058</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.963866e-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 1 1 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 17 17 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 5 6 7 15 19 20 11 12 13 14 15 29 15 16 30 16 17 16 18 12 21 22 23 24 14 25 26 27 28 19 31 19 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.6035 1.7891 1.7948 1.7656 1.2563 1.3933 1.4703 1.5271 1.5262 1.5139 1.5226 1.4072 1.0252 1.4127 1.4052 1.0233 1.3574 1.3658 1.3788 1.3537 1.513 1.0944 1.0955 1.0971 1.0943 1.5161 1.0938 1.0968 1.0972 1.0937 1.4173 1.0948 1.4226 1.0948 1.1068 1.0991 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =    0.0001|-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 =   -0.0001|-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 =   -0.0001|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 5 5 6 19 1 1 1 1 1 1 15 15 15 16 16 16 5 5 12 12 21 5 5 11 11 23 6 6 14 14 25 6 6 13 13 27 3 3 7 8 8 9 9 9 19 10 10 19 4 4 17 4 4 4 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 6 7 6 7 7 20 11 12 13 14 15 29 29 16 30 30 17 18 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 7 8 8 9 10 10 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">116.9579 116.0722 117.3391 102.289 106.9942 93.9384 117.135 119.3132 116.3411 118.1931 116.5679 124.0136 114.3563 121.4659 127.8573 118.6247 112.7929 116.4769 116.4173 112.7327 117.5873 119.6889 118.4658 115.978 116.8639 113.4573 117.4452 120.2659 116.2771 113.8192 118.4959 120.3411 117.4722 115.1897 116.8252 113.8595 117.5879 120.0318 116.3459 123.078 125.6806 111.2308 120.6161 113.2082 126.1426 122.0931 115.5514 122.3524 122.1408 117.7173 120.1416 126.5489 116.7645 116.6831 111.0544 104.9852 111.11 109.8968 109.8391 109.8557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 6 6 7 7 2 2 5 5 7 7 2 2 5 5 6 6 20 20 19 19 19 1 1 1 1 1 1 1 1 1 1 29 29 16 16 30 30 15 15 30 30 17 17 16 16 18 18 16 16 21 21 22 22 25 25 26 26 9 9 31 31 10 10 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 19 19 20 20 20 11 11 12 12 13 13 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 16 16 18 18 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">11 12 11 12 11 12 13 14 13 14 13 14 15 29 15 29 15 29 17 18 33 34 35 21 22 23 24 25 26 27 28 3 8 3 8 3 7 3 7 9 10 9 10 8 10 19 31 8 9 19 32 23 24 23 24 27 28 27 28 4 18 4 18 4 17 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-66.8923 1.193 165.1241 -126.7906 67.0717 135.157 -63.8607 4.5426 64.6831 133.0864 173.0339 -118.5628 54.7661 -129.8418 -78.9945 96.3976 176.8751 -7.7328 -1.0455 179.6679 -60.3281 -179.0495 62.2492 -142.6967 -3.6923 -2.1765 137.3562 -141.404 -1.1375 -0.8923 139.2323 13.3202 -165.5572 -161.7576 19.365 14.4881 -166.67 -154.9982 23.8438 18.4495 -163.5176 -171.5556 6.4773 -179.9371 2.3018 -1.0222 179.6038 -179.378 -1.4744 -0.6587 179.5163 152.3801 0.6586 0.4135 -151.308 151.6174 -0.0768 2.2806 -149.4136 179.8713 -0.8416 -0.7973 178.4898 -178.9174 1.7239 0.9035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-3.0831"
                                 y3="-0.0190"
                                 z3="0.1536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.1747"
                                 y3="-0.3862"
                                 z3="1.6154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2609"
                                 y3="-1.0208"
                                 z3="0.5685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.0467"
                                 y3="-0.1169"
                                 z3="0.0319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.2302"
                                 y3="-1.2994"
                                 z3="-0.8933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.2164"
                                 y3="1.0875"
                                 z3="-0.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.5645"
                                 y3="0.7103"
                                 z3="-0.2157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.7185"
                                 y3="0.9078"
                                 z3="-0.3473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.4414"
                                 y3="-0.5384"
                                 z3="0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.9237"
                                 y3="1.5986"
                                 z3="-0.7093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3434"
                                 y3="-2.6223"
                                 z3="-0.2929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.5286"
                                 y3="-1.9592"
                                 z3="-0.9316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.3670"
                                 y3="1.2798"
                                 z3="0.5285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.2948"
                                 y3="2.3243"
                                 z3="0.4214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.3407"
                                 y3="0.0911"
                                 z3="0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1039"
                                 y3="0.6413"
                                 z3="-0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7699"
                                 y3="-0.7598"
                                 z3="0.3728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.2376"
                                 y3="1.3117"
                                 z3="-0.6000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.7237"
                                 y3="0.1375"
                                 z3="-0.0622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.4389"
                                 y3="-1.3679"
                                 z3="0.6068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8579"
                                 y3="-3.4227"
                                 z3="-0.8350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3265"
                                 y3="-2.7150"
                                 z3="0.7831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.3113"
                                 y3="-1.5947"
                                 z3="-0.2812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.8463"
                                 y3="-2.3119"
                                 z3="-1.9030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.3070"
                                 y3="1.4653"
                                 z3="0.0262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.4337"
                                 y3="0.6986"
                                 z3="1.4367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6110"
                                 y3="2.4459"
                                 z3="1.2501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5089"
                                 y3="3.2164"
                                 z3="-0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.5522"
                                 y3="1.6294"
                                 z3="-0.6478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.4879"
                                 y3="1.8067"
                                 z3="-0.7614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0040"
                                 y3="-1.7208"
                                 z3="0.8158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.9080"
                                 y3="2.0807"
                                 z3="-0.9702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.1134"
                                 y3="-1.4448"
                                 z3="1.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.5329"
                                 y3="-1.4001"
                                 z3="0.6017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.0832"
                                 y3="-2.2103"
                                 z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 6 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.11916099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.509995 0.000000 3.023336 3.160530 0.000000 9.131136 9.360246 6.394591 0.000000 1.660440 2.670316 3.321328 9.397615 0.000000 1.660396 2.664307 4.574348 10.340385 2.640256 0.000000 1.724647 2.673571 2.304572 7.660022 2.696774 2.681691 0.000000 3.944873 4.547926 2.348917 5.439073 4.556542 4.938171 2.295303 0.000000 5.550644 5.771422 2.758691 3.639320 5.844341 6.883162 4.226876 2.339103 0.000000 6.280356 6.821594 4.316909 3.639429 6.804612 7.167654 4.601810 2.339050 2.409646 0.000000 2.654108 2.944522 3.578913 9.724017 1.457175 3.811485 3.778448 5.381784 6.176669 7.567425 0.000000 2.651699 3.285511 4.619974 10.777726 1.456930 3.118400 4.052731 6.007758 7.218182 8.261001 1.500779 0.000000 2.653984 2.960251 5.600591 11.509558 3.638640 1.457108 3.916270 6.159442 8.020714 8.388652 4.471693 3.650469 0.000000 2.651601 3.166555 5.242488 10.632864 3.999126 1.456907 3.235032 5.265980 7.320357 7.342470 5.087655 4.498182 1.500688 0.000000 2.746474 3.271443 1.228433 6.390819 3.343209 4.021377 1.397488 1.395945 2.862659 3.675466 4.061770 4.765553 5.186846 4.556122 0.000000 5.244312 5.691594 3.003776 4.024832 5.712657 6.336757 3.669197 1.414241 1.341767 1.341882 6.350285 7.156746 7.538307 6.650179 2.523777 0.000000 6.896408 7.064779 4.043979 2.390262 7.134114 8.228497 5.564472 3.551123 1.349114 2.729294 7.383163 8.485583 9.363074 8.634432 4.209955 2.263824 0.000000 7.478725 7.920420 5.200236 2.390196 7.916559 8.460828 5.845830 3.551205 2.729249 1.349293 8.546475 9.362425 9.670722 8.652772 4.782920 2.263962 2.335850 0.000000 7.811350 8.091559 5.156130 1.350520 8.125265 8.994867 6.316100 4.088554 2.406814 2.406980 8.529233 9.526650 10.172315 9.292433 5.065909 2.674313 1.379894 1.379952 0.000000 9.627741 9.716085 6.708894 1.431549 9.785013 10.975863 8.309623 6.229935 4.094606 4.784232 9.903352 11.090643 12.099410 11.352490 6.956940 4.853966 2.747381 3.671831 2.378172 0.000000 3.551509 3.914736 3.805699 9.537910 2.156481 4.735812 4.374712 5.637528 6.138148 7.658730 1.081768 2.223151 5.501656 6.055678 4.412546 6.440443 7.244139 8.533223 8.411474 9.629719 0.000000 2.779196 2.477716 3.509169 9.755578 2.196250 4.064804 3.979312 5.546576 6.184277 7.739470 1.080118 2.226314 4.492982 5.144218 4.162105 6.466731 7.372248 8.680028 8.582366 9.859452 1.827204 0.000000 2.763468 3.102035 5.153435 11.458014 2.189257 2.897762 4.399526 6.528810 7.845458 8.842831 2.220074 1.080972 2.986882 4.109195 5.259285 7.745059 9.142919 9.986505 10.185760 11.785889 3.109252 2.515400 0.000000 3.549066 4.345308 5.366670 11.279154 2.157876 3.792269 4.769789 6.614656 7.815597 8.780081 2.224293 1.081179 4.368481 5.215490 5.467946 7.730678 9.045838 9.866384 10.048532 11.599395 2.515598 3.112461 1.833258 0.000000 3.551466 3.970505 6.559734 12.454609 4.237422 2.156579 4.808310 7.057475 8.978928 9.260915 5.058975 3.975838 1.081811 2.223289 6.122569 8.455636 10.325460 10.564294 11.110680 13.069892 6.044047 5.189527 3.232571 4.485833 0.000000 2.772475 2.512331 5.519780 11.594744 3.778401 2.192280 4.207288 6.409055 8.053116 8.675336 4.288269 3.673139 1.080310 2.229535 5.312626 7.723941 9.378969 9.902428 10.282719 12.079643 5.364744 4.064499 2.867994 4.534506 1.827565 0.000000 2.748949 2.888701 4.868856 10.065939 4.332025 2.180557 3.057620 4.864361 6.815522 6.874552 5.304631 5.000671 2.228011 1.081255 4.204097 6.177626 8.094681 8.143083 8.747461 10.768444 6.273378 5.189790 4.643528 5.839920 3.118962 2.531820 0.000000 3.548706 4.228230 6.042898 11.070904 4.751734 2.157630 3.867073 5.717866 7.912214 7.627113 5.955588 5.234217 2.224425 1.081194 5.213697 7.097173 9.199062 8.962757 9.732850 11.893021 6.875443 6.119768 4.879299 5.809173 2.516110 3.116795 1.833613 0.000000 2.388120 3.437619 3.189107 7.826547 3.384350 2.735607 1.015680 2.401476 4.640642 4.476428 4.627235 4.670926 4.007318 3.024554 2.079514 3.808240 5.922385 5.798707 6.477315 8.626442 5.221457 4.906060 4.965889 5.287766 4.805136 4.503062 2.916737 3.392308 0.000000 4.113690 4.885962 3.213112 5.935471 4.846599 4.777176 2.390027 1.016207 3.229543 2.445228 5.874895 6.275049 6.018415 4.953902 2.071746 2.057298 4.317969 3.785674 4.606204 6.882184 6.208576 6.113992 6.740240 6.835189 6.848907 6.412868 4.610389 5.227640 2.050938 0.000000 7.318580 7.345356 4.329033 2.712862 7.445284 8.764020 6.162989 4.365415 2.027771 3.809382 7.485065 8.712950 9.843870 9.240588 4.768876 3.212951 1.083777 3.354864 2.177643 2.469202 7.259978 7.397684 9.380518 9.277342 10.820879 9.762643 8.691273 9.888353 6.651114 5.224344 0.000000 8.338426 8.837475 6.221288 2.670260 8.812564 9.199592 6.658868 4.394953 3.813464 2.058625 9.521688 10.265072 10.414565 9.310608 5.705530 3.233483 3.341760 1.085286 2.152779 4.089429 9.519186 9.689158 10.881975 10.738315 11.275981 10.707667 8.811156 9.520473 6.483965 4.433504 4.296326 0.000000 9.425844 9.348294 6.479217 2.093972 9.684541 10.821005 8.189869 6.215085 4.017742 5.000088 9.725784 10.962635 11.852421 11.137559 6.823888 4.902188 2.755256 4.022141 2.713890 1.095124 9.516804 9.564306 11.587676 11.553694 12.859644 11.746276 10.481465 11.738872 8.572641 6.930471 2.284944 4.554722 0.000000 10.714835 10.803161 7.803095 2.044521 10.866899 12.046978 9.374680 7.256931 5.173051 5.652933 10.981256 12.171417 13.175532 12.401538 8.032371 5.862127 3.823944 4.433615 3.270563 1.094486 10.682871 10.940221 12.875980 12.662918 14.145125 13.161857 11.806720 12.918325 9.658062 7.859620 3.549905 4.634322 1.764957 0.000000 9.425769 9.572428 6.479253 2.093899 9.400799 10.820307 8.189363 6.215002 4.017703 4.999953 9.440282 10.655958 11.981759 11.333109 6.823873 4.902092 2.755182 4.021943 2.713824 1.095010 9.061886 9.455345 11.414691 11.095155 12.923915 11.964622 10.826333 11.902341 8.571347 6.930377 2.284962 4.554517 1.814824 1.764886 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8895148 0.1179460 0.1092396</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-14.02277 -14.02235 -14.01892 -14.00685 -14.00614 -10.03261 -10.00626 -9.98051 -9.96267 -9.95411 -9.94995 -9.94809 -9.94787 -9.93478 -9.92626 -6.45962 -4.67532 -4.67510 -4.67437 -1.01570 -0.98175 -0.96484 -0.94320 -0.92732 -0.88823 -0.86803 -0.83841 -0.82844 -0.74069 -0.69698 -0.67020 -0.63135 -0.62041 -0.60773 -0.58893 -0.56651 -0.56112 -0.53153 -0.52260 -0.51511 -0.50484 -0.49060 -0.48036 -0.47613 -0.45411 -0.44572 -0.43652 -0.41734 -0.40892 -0.39269 -0.38608 -0.38396 -0.36609 -0.35709 -0.35304 -0.34642 -0.34424 -0.33878 -0.33364 -0.31468 -0.30996 -0.30524 -0.29502 -0.27412 -0.26434 -0.25397 -0.24681 -0.23563 -0.22078 -0.21272 -0.20475 -0.19937 -0.19095</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="238">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">0.74215 1.22745 0.95237 1.02795 1.02443 0.16616 1.82995 1.83271 1.83444 0.16564 0.16492 0.16419 0.57125 0.59988 0.61676 0.33433 0.26874 0.19463 1.13251 0.85919 0.94829 1.00750 1.18670 1.18383 1.02583 0.44897 0.44145 0.33693 1.13249 0.85918 0.97733 0.84056 1.31513 1.04007 1.04268 0.41719 0.22799 0.33819 1.13220 0.85949 0.93964 0.87271 1.07398 1.12689 1.27664 0.25067 0.27045 0.42546 1.15951 0.83048 0.84847 0.87047 0.98685 0.91846 1.12409 0.21171 0.06224 0.35670 1.15947 0.83056 0.84105 0.88452 0.94872 0.93936 1.15138 0.16125 0.12551 0.39163 1.15910 0.83114 0.80106 0.84163 0.95979 1.01403 1.17367 0.26025 0.30433 0.48316 1.15909 0.83118 0.82455 0.71561 0.96407 1.02387 1.15464 0.13820 0.19191 0.42181 1.15976 0.83019 0.89767 0.73152 1.03947 1.01495 0.88213 0.07344 0.09111 0.23226 1.15971 0.83035 0.88862 0.71877 0.95492 1.08381 0.91157 -0.05084 0.24655 0.27837 1.17423 0.81426 0.75528 0.58188 0.87844 0.81396 0.97995 0.09792 0.09724 0.21755 1.17421 0.81429 0.75241 0.57507 0.82949 0.87518 0.97298 0.07128 0.14477 0.20073 1.17423 0.81429 0.75420 0.59021 0.85681 0.90018 0.91697 0.10797 0.14807 0.17712 1.17422 0.81431 0.75193 0.58921 0.91816 0.84268 0.91687 0.17894 0.09386 0.16162 1.17442 0.81443 0.79472 0.05832 0.84986 0.86255 0.80765 0.08081 0.05517 0.11230 1.17429 0.81434 0.77953 0.23959 0.85378 0.88628 0.84080 -0.00325 0.23178 0.20122 1.17429 0.81408 0.76670 0.46813 0.88582 0.94279 0.81203 0.10847 0.18816 0.22853 1.17431 0.81410 0.76460 0.49648 0.89589 0.92709 0.80348 0.12004 0.19377 0.20364 1.17425 0.81413 0.77480 0.19850 0.80296 0.95027 0.86881 -0.00281 -0.09149 0.13938 1.17428 0.81431 0.74894 0.68531 0.96719 0.76597 0.93324 0.22304 0.08297 0.16098 0.51991 0.22597 0.51150 0.19402 0.52088 0.23142 0.51991 0.22838 0.51961 0.22296 0.51215 0.19063 0.51637 0.20470 0.51972 0.22517 0.49518 0.18025 0.49704 0.19238 0.52035 0.20209 0.51654 0.21493 0.51573 0.25274 0.51543 0.22814 0.51583 0.25317</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6013 1.6014 -1.4601</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.7325 -111.3466 -133.0398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.1164 8.6210 2.1826</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.9738 -2.6403 -24.3335 -16.1164 8.6210 2.1826</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">99.0176 0.2624 -11.6536 7.8969 -70.5445 32.1509 56.0034 1.1448 -6.8700 -21.2070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9060.7208 -1252.4916 -436.0663 -501.7537 212.0850 -4.6415 8.2677 30.6574 13.9184 -1743.7695 -1913.5483 -282.7776 -16.3128 28.9554 15.0242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-3.226736"
                                 y3="0.228655"
                                 z3="0.348481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.521177"
                                 y3="0.12767"
                                 z3="1.921501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.403172"
                                 y3="-1.004459"
                                 z3="0.846943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.110181"
                                 y3="-0.163709"
                                 z3="0.138896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.6481"
                                 y3="-1.195788"
                                 z3="-0.648615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.050747"
                                 y3="1.563064"
                                 z3="-0.524198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.610493"
                                 y3="0.742442"
                                 z3="-0.142594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.705007"
                                 y3="0.921527"
                                 z3="0.006128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.416876"
                                 y3="-0.760549"
                                 z3="-0.009055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.919125"
                                 y3="1.625167"
                                 z3="0.077471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.873044"
                                 y3="-2.497645"
                                 z3="-0.457789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.279184"
                                 y3="-2.374694"
                                 z3="0.087133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.563088"
                                 y3="1.547811"
                                 z3="-0.590458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.86199"
                                 y3="2.532875"
                                 z3="0.324168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.423136"
                                 y3="0.116671"
                                 z3="0.280324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.059265"
                                 y3="0.54807"
                                 z3="0.038851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.755737"
                                 y3="-1.027726"
                                 z3="0.029409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.24211"
                                 y3="1.339234"
                                 z3="0.097344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.727561"
                                 y3="0.001985"
                                 z3="0.093408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.620562"
                                 y3="-1.542599"
                                 z3="0.142769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.700939"
                                 y3="-3.029222"
                                 z3="-1.398863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.036475"
                                 y3="-2.491033"
                                 z3="0.249556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.393591"
                                 y3="-2.277035"
                                 z3="1.173831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.120119"
                                 y3="-2.823764"
                                 z3="-0.450119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.966458"
                                 y3="1.877523"
                                 z3="-1.55223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.099074"
                                 y3="0.714244"
                                 z3="-0.120524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.896428"
                                 y3="2.33746"
                                 z3="1.403282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.75605"
                                 y3="3.579098"
                                 z3="0.023491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.599261"
                                 y3="1.501554"
                                 z3="-0.83151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.574622"
                                 y3="1.931927"
                                 z3="-0.09027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.026815"
                                 y3="-2.087921"
                                 z3="-0.00327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.944246"
                                 y3="2.17889"
                                 z3="0.119883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.248807"
                                 y3="-2.101721"
                                 z3="1.022664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.713508"
                                 y3="-1.440933"
                                 z3="0.19863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.339439"
                                 y3="-2.074369"
                                 z3="-0.786467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 6 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.11916099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.603523 0.000000 3.121145 3.486882 0.000000 9.347507 9.799266 6.605448 0.000000 1.789074 2.893640 3.578108 9.844257 0.000000 1.794773 2.884830 4.666583 10.327918 2.790854 0.000000 1.765608 2.879087 2.342748 7.778763 2.857382 2.602668 0.000000 4.006979 4.707387 2.375805 5.514641 4.884798 4.828044 2.327173 0.000000 5.740794 6.306857 2.957177 3.744143 6.114115 6.891639 4.300758 2.400022 0.000000 6.308351 6.864432 4.306352 3.658783 7.184249 6.996068 4.620073 2.324331 2.439545 0.000000 2.864940 3.601857 3.167365 9.300624 1.527075 4.228563 3.491639 4.970755 5.585886 7.129747 0.000000 2.820173 3.193949 4.180709 10.622148 1.526241 3.991471 4.109893 5.976102 6.888537 8.234964 1.513039 0.000000 2.842590 3.534988 5.933375 11.820594 3.346326 1.513869 4.058596 6.327493 8.327447 8.508821 4.860005 4.182533 0.000000 2.825611 3.183436 5.715513 11.300196 4.040144 1.522621 3.741090 5.804228 7.996223 7.837764 5.465665 4.947735 1.516057 0.000000 2.806663 3.505915 1.256339 6.540859 3.603591 3.987338 1.407219 1.412687 2.986457 3.672522 3.658074 4.594924 5.406064 5.054047 0.000000 5.304686 5.904442 3.021084 4.114190 6.007301 6.219282 3.679378 1.405188 1.357448 1.378764 5.818135 6.980029 7.713350 7.205875 2.531151 0.000000 7.101776 7.607130 4.238564 2.510362 7.436717 8.243777 5.653274 3.620370 1.365801 2.782098 6.807258 8.147246 9.688040 9.328986 4.339998 2.315435 0.000000 7.555138 8.066230 5.256752 2.397968 8.320950 8.319128 5.887843 3.562849 2.784221 1.353678 8.102791 9.295473 9.831504 9.184818 4.826248 2.322537 2.417369 0.000000 7.961613 8.449816 5.282534 1.393255 8.493348 8.937399 6.385523 4.127241 2.435410 2.430107 8.020048 9.315047 10.428552 9.920593 5.155364 2.724150 1.417336 1.422643 0.000000 10.007444 10.431134 7.079427 1.470320 10.304950 11.134039 8.547112 6.409709 4.278508 4.872335 9.560405 10.931603 12.590853 12.185705 7.237802 5.018678 2.912931 3.736851 2.443691 0.000000 3.734090 4.654414 3.797768 9.392108 2.195783 4.865809 4.122224 5.402119 5.768057 7.444999 1.094447 2.264386 5.458446 6.210950 4.231394 6.125649 6.909024 8.338344 8.160742 9.564364 0.000000 2.970389 3.443449 2.287893 8.473292 2.254264 4.592569 3.284905 4.384125 4.784746 6.444430 1.095549 2.251591 5.427235 5.764439 3.066583 5.104471 5.978248 7.356273 7.210527 8.709490 1.856999 0.000000 2.884655 2.665093 4.201161 10.764128 2.246366 4.212742 4.312290 6.131071 7.076822 8.360921 2.241186 1.097059 4.371485 4.906787 4.721514 7.135036 8.323583 9.423989 9.463438 11.086661 3.170112 2.540881 0.000000 3.679664 4.110008 5.219371 11.556057 2.203757 4.515894 5.012970 6.940278 7.826729 9.203302 2.270630 1.094292 4.396201 5.418462 5.589397 7.946817 9.068435 10.260682 10.259487 11.825248 2.606676 3.179484 1.861174 0.000000 3.719886 4.594366 6.709099 12.364131 3.954308 2.196744 4.716982 6.917432 8.923066 9.037322 5.468922 4.859604 1.093811 2.273809 6.098137 8.289223 10.269525 10.354985 10.981249 13.153073 5.896039 6.146177 5.212069 4.902350 0.000000 2.950608 3.340582 6.027705 12.243528 3.151884 2.253684 4.488723 6.808416 8.643428 9.066250 4.564783 3.591192 1.096792 2.244002 5.721367 8.161587 10.008708 10.362343 10.852147 12.920983 5.214883 5.188012 3.678556 3.685714 1.849483 0.000000 2.889210 2.653873 5.627369 11.357814 4.272289 2.242777 3.966255 5.944155 8.067018 7.959145 5.562006 4.931292 2.245659 1.097206 5.118914 7.310625 9.384666 9.285193 9.989564 12.218216 6.439989 5.729290 4.647478 5.488476 3.176722 2.530449 0.000000 3.697282 4.127919 6.374529 11.493342 4.947608 2.204952 4.238954 6.073396 8.383584 7.920169 6.379981 5.973198 2.270324 1.093715 5.552343 7.458947 9.678501 9.273044 10.136051 12.476912 7.065159 6.655351 5.979043 6.430668 2.615979 3.167308 1.861503 0.000000 2.379354 3.627725 3.244678 7.946715 3.392175 2.471439 1.025175 2.519468 4.682190 4.610567 4.213761 4.801166 3.971419 3.611734 2.130105 3.879622 5.984517 5.916987 6.567561 8.819386 4.697181 4.159401 5.109541 5.590195 4.442207 4.623167 4.069932 3.874602 0.000000 4.188551 4.906948 3.233699 5.923395 5.284480 4.660300 2.488442 1.023328 3.263421 2.370428 5.625173 6.491370 6.170026 5.485404 2.104285 2.033690 4.346649 3.719805 4.583155 6.977107 6.087258 5.147415 6.632982 7.428066 6.702688 6.783943 5.685732 5.580519 2.336755 0.000000 7.622615 8.098504 4.639131 2.839580 7.753496 8.879643 6.309486 4.482329 2.086589 3.875631 6.926941 8.311440 10.272759 10.023464 4.974205 3.289601 1.094790 3.435384 2.206376 2.654473 6.935157 6.081933 8.504386 9.187358 10.862299 10.507117 10.059158 10.452490 6.724808 5.299469 0.000000 8.403607 8.894757 6.265556 2.616780 9.263231 9.039025 6.715421 4.423239 3.878727 2.099886 9.127634 10.286294 10.550208 9.814749 5.752154 3.315005 3.420983 1.094771 2.187823 4.081671 9.374426 8.399730 10.400061 11.253572 11.042203 11.142616 9.925276 9.801307 6.646910 4.381639 4.366064 0.000000 9.781159 10.061345 6.744159 2.134515 10.077829 11.041025 8.438939 6.395865 4.188899 5.086243 9.249684 10.573000 12.467642 12.058905 7.070159 5.053864 2.890574 4.089403 2.757405 1.106813 9.317832 8.330375 10.644915 11.486640 13.102563 12.716394 12.002810 12.424852 8.832537 7.050199 2.447443 4.565142 0.000000 11.067922 11.473750 8.154220 2.050738 11.395791 12.163230 9.582304 7.398469 5.344189 5.692254 10.659390 12.029505 13.631700 13.189013 8.284792 5.996009 3.982879 4.448616 3.317975 1.099085 10.655297 9.806501 12.175054 12.924205 14.185173 13.983349 13.218847 13.443261 9.820747 7.900843 3.748474 4.558303 1.805830 0.000000 9.904733 10.460106 7.019654 2.135293 10.027056 11.011615 8.458749 6.430430 4.209156 5.111899 9.228057 10.658731 12.443020 12.162740 7.188263 5.087065 2.904589 4.102755 2.771927 1.106928 9.111269 8.450023 10.912460 11.488960 12.947547 12.764656 12.268005 12.479088 8.707021 7.054659 2.441682 4.567083 1.811606 1.805470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8183420 0.1138480 0.1040365</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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 60495 LenC2= 9572 LenP2D= 29732.</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= 238 RedAO= T EigKep= 2.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35.</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">-1283.53871241621</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.06162276241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.477089653798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.83504428336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.773421520953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.94643153052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111387247161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.04273986524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096308334715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.04940982162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006669956381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05077686761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001367045994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05095177644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174908824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05098374682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031970383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05098807531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004328484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109453722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106461919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109264082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001896401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109546123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002820406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109545871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109550019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109550376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109550414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109550417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.05109550421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1284.05109550</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">1.280966773634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.415032426441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.150021404977e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411478137.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192836 IEndB=      192836 NGot=  2818572288 MDV=  2413919992</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413919992 LenY=  2413862907</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.36582746e-01 6.30029218e-01 -5.74445693e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">15 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053483423 0.007259596 -0.024676288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010952596 -0.022037058 0.092666255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081280 -0.032698047 0.012652412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031681044 0.018907619 -0.009415403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014391171 -0.008874944 -0.037771177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009910626 0.017001616 -0.046298985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001857539 0.021817266 -0.010726016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015122081 0.011183769 -0.004656625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005222319 -0.007784371 0.003392295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795260 0.011916674 -0.005639749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933104 -0.029989588 0.002215216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021621422 -0.015690077 -0.007427452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024895820 0.007187733 0.009304629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004753644 0.025738048 0.008516844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518292 0.010743113 -0.005081059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044298504 -0.005549374 0.003574892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023263235 -0.028325523 0.013621053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006427004 0.035462847 -0.016559727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001995010 -0.011544172 0.005416440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013921766 -0.009672844 0.004348361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006822387 -0.004497231 -0.003658885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001992765 0.002200313 0.010797029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009506693 0.001695075 0.006316765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004747383 0.000401003 -0.008429215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007124030 -0.000434468 -0.005325986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002249214 -0.005295371 0.010298951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004393912 0.001842526 0.011003009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000343421 0.008130640 -0.004978722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864762 0.005038137 -0.004881388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004206715 0.005045474 -0.002645808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095083 -0.005586358 0.002494467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007047125 0.003206940 -0.001626388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005082643 -0.003561061 0.006351182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004442463 0.003897443 -0.001887691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230572 -0.007135344 -0.001283236</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092666255</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017225657</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10875928080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10882563469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066353885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10881945589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006178802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10882732652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007870636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890240549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075078965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890172487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000680620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890275366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001028792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890280814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890286468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890286480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890286512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10890286512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1284.10890287</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.278913671403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.315039968931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.101491829941e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=411478137.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192836 IEndB=      192836 NGot=  2818572288 MDV=  2413919992</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413919992 LenY=  2413862907</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=  28441 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="238">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="238">-76.482810 -18.816331 -18.744819 -18.731058 -14.048618 -14.033783 -14.024197 -14.022729 -14.020156 -14.017007 -10.046286 -10.014620 -9.987822 -9.967934 -9.961642 -9.960886 -9.945593 -9.942262 -9.935888 -9.932384 -6.453662 -4.670258 -4.669658 -4.668983 -0.993302 -0.976278 -0.933930 -0.911058 -0.881907 -0.867010 -0.858414 -0.832527 -0.826753 -0.730110 -0.675926 -0.659648 -0.627475 -0.603247 -0.597236 -0.568485 -0.561674 -0.557939 -0.528702 -0.519207 -0.508551 -0.492746 -0.477266 -0.469357 -0.464793 -0.436678 -0.433735 -0.426649 -0.415523 -0.405530 -0.402075 -0.388180 -0.376510 -0.370467 -0.362811 -0.347059 -0.335177 -0.333965 -0.328080 -0.316821 -0.313695 -0.312891 -0.299692 -0.295783 -0.275791 -0.268643 -0.256714 -0.246686 -0.235819 -0.223187 -0.214917 -0.205666 -0.204786 -0.203806 -0.086635 -0.062820 -0.022901 -0.011095 0.005731 0.021563 0.031328 0.037212 0.051584 0.059204 0.065839 0.071151 0.076990 0.085209 0.095221 0.098666 0.106923 0.112712 0.123602 0.130630 0.133157 0.139194 0.146152 0.149867 0.153763 0.165824 0.172705 0.179257 0.189840 0.197442 0.205748 0.212241 0.215940 0.222266 0.226835 0.235431 0.245498 0.248021 0.256369 0.262139 0.267283 0.269731 0.277981 0.282527 0.283814 0.288155 0.294455 0.301798 0.306511 0.313215 0.318515 0.327683 0.334332 0.340621 0.345743 0.349890 0.361090 0.367594 0.378378 0.381203 0.386706 0.394551 0.405414 0.409511 0.414105 0.422738 0.446531 0.458673 0.466822 0.491847 0.496537 0.499136 0.521931 0.537427 0.544002 0.548409 0.563784 0.571356 0.580722 0.601108 0.608229 0.612048 0.623245 0.635977 0.659502 0.678114 0.691848 0.711766 0.725745 0.734195 0.747985 0.757825 0.770927 0.778635 0.798005 0.805343 0.810759 0.816312 0.836390 0.840906 0.851152 0.869627 0.880043 0.881818 0.902848 0.908881 0.914896 0.957824 0.991171 0.996167 0.998389 1.029582 1.031638 1.038510 1.057739 1.069439 1.088621 1.096466 1.122587 1.134219 1.147601 1.187303 1.208084 1.223211 1.230736 1.272153 1.282715 1.325157 1.348708 1.361603 1.405350 1.436201 1.453671 1.623536 1.692387 1.744988 4.710691 4.726505 4.787600 6.304116 22.310036 22.388346 22.425877 22.443514 22.453867 22.494305 22.557565 22.578675 22.593973 22.629282 31.441204 31.459583 31.472734 31.501094 31.511003 31.521292 41.515835 41.529471 41.548324 166.679274</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.278913671403D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7482S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 15:09:44 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.282053 -0.571201 -0.190786 -0.228122 -0.368992 -0.433437 -0.828168 -0.424929 0.047495 -0.021825 -0.410718 -0.410416 -0.440061 -0.441818 0.389787 -0.018357 -0.388992 -0.393398 0.371222 -0.556225 0.254122 0.294480 0.247696 0.251712 0.257432 0.297223 0.278924 0.255108 0.324569 0.310578 0.277566 0.268526 0.231522 0.256424 0.231002</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.254499 -0.584584 -0.235258 -0.257606 -0.408828 -0.461100 -0.814266 -0.415459 0.018438 -0.062378 -0.394645 -0.408225 -0.365948 -0.414543 0.369581 0.025514 -0.342417 -0.351715 0.335861 -0.530592 0.245343 0.307364 0.282011 0.243231 0.249559 0.247974 0.283574 0.249691 0.366494 0.333642 0.259665 0.265163 0.230186 0.252598 0.227177</array>
                     </list>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.88257593e-01 -4.52167349e-04 -1.16141957e+00</array>
                  </module>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4713 6.3258 0.8079</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">166.7555 -13.8142 -56.8627 18.3605 -88.0809 -29.5641 61.7977 -4.0675 -18.2997 -1.4818</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1284.1089029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.5E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.603E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.0742384,-0.4579849,-18.6162535,-11.5024979,4.7030535,0.6006595</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N6O3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7882576 -0.0004522 -1.1614196</array>
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                        id="a1"
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                        y3="0.22865505"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000049829 0.000010964 -0.000013467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012374 0.000064842 -0.000040666</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031063 -0.000042862 0.000060120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000083252 -0.000082215 0.000014543</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000085110 0.000028676 0.000008374</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034064 -0.000065882 0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010329 0.000005963 0.000023215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000047243 0.000018908 -0.000008758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012876 -0.000005305 -0.000009217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013549 -0.000000602 0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000815 -0.000002655 0.000020213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000024025 0.000013126 0.000008224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009459 0.000015654 -0.000017861</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003069 0.000002114 0.000013471</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006711 0.000008702 -0.000006978</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.5211765"
                        y3="0.12767001"
                        z3="1.92150136"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.40317164"
                        y3="-1.00445863"
                        z3="0.84694277"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.1101806"
                        y3="-0.16370934"
                        z3="0.1388959"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.64809992"
                        y3="-1.19578817"
                        z3="-0.64861524"/>
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                        id="a6"
                        x3="-4.05074671"
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                        z3="-0.52419804"/>
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                        x3="-1.61049335"
                        y3="0.74244173"
                        z3="-0.14259415"/>
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                        id="a8"
                        x3="0.70500744"
                        y3="0.92152672"
                        z3="0.00612784"/>
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                        x3="2.41687627"
                        y3="-0.76054899"
                        z3="-0.00905477"/>
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                        x3="2.91912457"
                        y3="1.62516703"
                        z3="0.07747123"/>
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                        x3="-4.27918404"
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                        x3="-5.56308758"
                        y3="1.54781092"
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                        x3="-4.86199046"
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                        z3="0.32416804"/>
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                        id="a18"
                        x3="4.24211023"
                        y3="1.33923396"
                        z3="0.09734365"/>
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                        id="a19"
                        x3="4.72756125"
                        y3="0.0019845"
                        z3="0.09340775"/>
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                        id="a20"
                        x3="6.62056213"
                        y3="-1.54259885"
                        z3="0.1427692"/>
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                        x3="-2.70093944"
                        y3="-3.02922163"
                        z3="-1.39886269"/>
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                        id="a22"
                        x3="-2.03647498"
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                        x3="-1.59926063"
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                        y3="1.93192651"
                        z3="-0.09027025"/>
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                        id="a31"
                        x3="4.02681521"
                        y3="-2.08792068"
                        z3="-0.00327048"/>
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                        id="a32"
                        x3="4.94424572"
                        y3="2.17888974"
                        z3="0.11988274"/>
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                        id="a33"
                        x3="6.2488066"
                        y3="-2.10172131"
                        z3="1.0226638"/>
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                        x3="7.71350785"
                        y3="-1.44093278"
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                        id="a35"
                        x3="6.33943943"
                        y3="-2.07436943"
                        z3="-0.78646706"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.11916099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/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-KIMIK2158</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15N6O3P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-3.22674"
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                        z3="0.34848"/>
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                        id="a2"
                        x3="-3.52118"
                        y3="0.12767"
                        z3="1.9215"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.40317"
                        y3="-1.00446"
                        z3="0.84694"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.11018"
                        y3="-0.16371"
                        z3="0.1389"/>
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                        id="a5"
                        x3="-3.6481"
                        y3="-1.19579"
                        z3="-0.64862"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.05075"
                        y3="1.56306"
                        z3="-0.5242"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.61049"
                        y3="0.74244"
                        z3="-0.14259"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.70501"
                        y3="0.92153"
                        z3="0.00613"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.41688"
                        y3="-0.76055"
                        z3="-0.00906"/>
                  <atom elementType="N"
                        id="a10"
                        x3="2.91913"
                        y3="1.62517"
                        z3="0.07747"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.87304"
                        y3="-2.49765"
                        z3="-0.45779"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.27918"
                        y3="-2.37469"
                        z3="0.08713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.56309"
                        y3="1.54781"
                        z3="-0.59046"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.86199"
                        y3="2.53288"
                        z3="0.32417"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.42314"
                        y3="0.11667"
                        z3="0.28032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.05926"
                        y3="0.54807"
                        z3="0.03885"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.75574"
                        y3="-1.02773"
                        z3="0.02941"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.24211"
                        y3="1.33923"
                        z3="0.09734"/>
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                        id="a19"
                        x3="4.72756"
                        y3="0.00199"
                        z3="0.09341"/>
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                        id="a20"
                        x3="6.62056"
                        y3="-1.5426"
                        z3="0.14277"/>
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                        id="a21"
                        x3="-2.70094"
                        y3="-3.02922"
                        z3="-1.39886"/>
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                        id="a22"
                        x3="-2.03647"
                        y3="-2.49103"
                        z3="0.24956"/>
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                        id="a23"
                        x3="-4.39359"
                        y3="-2.27704"
                        z3="1.17383"/>
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                        id="a24"
                        x3="-5.12012"
                        y3="-2.82376"
                        z3="-0.45012"/>
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                        id="a25"
                        x3="-5.96646"
                        y3="1.87752"
                        z3="-1.55223"/>
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                        id="a26"
                        x3="-6.09907"
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                        z3="-0.12052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.89643"
                        y3="2.33746"
                        z3="1.40328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.75605"
                        y3="3.5791"
                        z3="0.02349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.59926"
                        y3="1.50155"
                        z3="-0.83151"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.57462"
                        y3="1.93193"
                        z3="-0.09027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.02682"
                        y3="-2.08792"
                        z3="-0.00327"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.94425"
                        y3="2.17889"
                        z3="0.11988"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.24881"
                        y3="-2.10172"
                        z3="1.02266"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.71351"
                        y3="-1.44093"
                        z3="0.19863"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.33944"
                        y3="-2.07437"
                        z3="-0.78647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 6 O 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.11916099999985</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/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/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-3027.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=000160105-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">000160105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">31 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">1 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000175 0.000055 0.058000 0.016641</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">-3.273798e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1650.5255253040</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-3.226736"
                                 y3="0.228655"
                                 z3="0.348481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.521177"
                                 y3="0.12767"
                                 z3="1.921501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.403172"
                                 y3="-1.004459"
                                 z3="0.846943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.110181"
                                 y3="-0.163709"
                                 z3="0.138896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.6481"
                                 y3="-1.195788"
                                 z3="-0.648615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.050747"
                                 y3="1.563064"
                                 z3="-0.524198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.610493"
                                 y3="0.742442"
                                 z3="-0.142594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.705007"
                                 y3="0.921527"
                                 z3="0.006128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.416876"
                                 y3="-0.760549"
                                 z3="-0.009055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.919125"
                                 y3="1.625167"
                                 z3="0.077471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.873044"
                                 y3="-2.497645"
                                 z3="-0.457789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.279184"
                                 y3="-2.374694"
                                 z3="0.087133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.563088"
                                 y3="1.547811"
                                 z3="-0.590458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.86199"
                                 y3="2.532875"
                                 z3="0.324168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.423136"
                                 y3="0.116671"
                                 z3="0.280324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.059265"
                                 y3="0.54807"
                                 z3="0.038851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.755737"
                                 y3="-1.027726"
                                 z3="0.029409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.24211"
                                 y3="1.339234"
                                 z3="0.097344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.727561"
                                 y3="0.001985"
                                 z3="0.093408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.620562"
                                 y3="-1.542599"
                                 z3="0.142769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.700939"
                                 y3="-3.029222"
                                 z3="-1.398863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.036475"
                                 y3="-2.491033"
                                 z3="0.249556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.393591"
                                 y3="-2.277035"
                                 z3="1.173831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.120119"
                                 y3="-2.823764"
                                 z3="-0.450119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.966458"
                                 y3="1.877523"
                                 z3="-1.55223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.099074"
                                 y3="0.714244"
                                 z3="-0.120524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.896428"
                                 y3="2.33746"
                                 z3="1.403282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.75605"
                                 y3="3.579098"
                                 z3="0.023491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.599261"
                                 y3="1.501554"
                                 z3="-0.83151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.574622"
                                 y3="1.931927"
                                 z3="-0.09027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.026815"
                                 y3="-2.087921"
                                 z3="-0.00327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.944246"
                                 y3="2.17889"
                                 z3="0.119883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.248807"
                                 y3="-2.101721"
                                 z3="1.022664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.713508"
                                 y3="-1.440933"
                                 z3="0.19863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.339439"
                                 y3="-2.074369"
                                 z3="-0.786467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 6 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.11916099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.603523 0.000000 3.121145 3.486882 0.000000 9.347507 9.799267 6.605449 0.000000 1.789074 2.893639 3.578108 9.844258 0.000000 1.794773 2.884830 4.666584 10.327918 2.790854 0.000000 1.765608 2.879088 2.342749 7.778763 2.857383 2.602668 0.000000 4.006979 4.707387 2.375806 5.514641 4.884798 4.828044 2.327172 0.000000 5.740794 6.306858 2.957177 3.744143 6.114115 6.891640 4.300758 2.400022 0.000000 6.308352 6.864433 4.306353 3.658782 7.184249 6.996069 4.620073 2.324332 2.439545 0.000000 2.864940 3.601857 3.167364 9.300625 1.527075 4.228564 3.491640 4.970755 5.585886 7.129748 0.000000 2.820173 3.193948 4.180709 10.622149 1.526241 3.991472 4.109893 5.976102 6.888537 8.234964 1.513039 0.000000 2.842590 3.534988 5.933375 11.820595 3.346326 1.513869 4.058597 6.327493 8.327447 8.508822 4.860005 4.182533 0.000000 2.825611 3.183436 5.715513 11.300196 4.040144 1.522621 3.741089 5.804227 7.996222 7.837764 5.465665 4.947735 1.516057 0.000000 2.806663 3.505915 1.256339 6.540860 3.603591 3.987339 1.407219 1.412687 2.986457 3.672522 3.658074 4.594924 5.406064 5.054047 0.000000 5.304687 5.904442 3.021085 4.114190 6.007301 6.219283 3.679379 1.405189 1.357448 1.378763 5.818136 6.980030 7.713351 7.205875 2.531152 0.000000 7.101776 7.607130 4.238564 2.510362 7.436717 8.243777 5.653274 3.620371 1.365801 2.782098 6.807258 8.147246 9.688040 9.328986 4.339998 2.315435 0.000000 7.555138 8.066230 5.256752 2.397969 8.320950 8.319128 5.887843 3.562850 2.784221 1.353677 8.102791 9.295473 9.831505 9.184817 4.826247 2.322536 2.417369 0.000000 7.961613 8.449817 5.282534 1.393256 8.493348 8.937399 6.385523 4.127241 2.435410 2.430106 8.020048 9.315047 10.428553 9.920592 5.155363 2.724149 1.417336 1.422643 0.000000 10.007444 10.431134 7.079428 1.470320 10.304950 11.134039 8.547111 6.409710 4.278508 4.872334 9.560405 10.931603 12.590853 12.185705 7.237802 5.018678 2.912931 3.736851 2.443692 0.000000 3.734091 4.654415 3.797768 9.392109 2.195784 4.865810 4.122224 5.402119 5.768056 7.445000 1.094447 2.264387 5.458447 6.210950 4.231394 6.125649 6.909024 8.338344 8.160741 9.564364 0.000000 2.970389 3.443450 2.287893 8.473293 2.254264 4.592569 3.284905 4.384124 4.784746 6.444431 1.095549 2.251590 5.427235 5.764439 3.066583 5.104472 5.978248 7.356272 7.210527 8.709490 1.856999 0.000000 2.884655 2.665093 4.201160 10.764129 2.246366 4.212743 4.312291 6.131071 7.076822 8.360921 2.241186 1.097059 4.371486 4.906787 4.721514 7.135037 8.323582 9.423988 9.463438 11.086661 3.170112 2.540881 0.000000 3.679663 4.110007 5.219371 11.556058 2.203757 4.515895 5.012970 6.940278 7.826729 9.203303 2.270630 1.094292 4.396201 5.418462 5.589397 7.946818 9.068435 10.260682 10.259487 11.825248 2.606676 3.179484 1.861174 0.000000 3.719885 4.594365 6.709098 12.364131 3.954307 2.196744 4.716981 6.917431 8.923066 9.037322 5.468922 4.859604 1.093811 2.273809 6.098137 8.289223 10.269524 10.354985 10.981248 13.153073 5.896040 6.146176 5.212070 4.902350 0.000000 2.950608 3.340582 6.027705 12.243529 3.151884 2.253684 4.488724 6.808416 8.643428 9.066250 4.564783 3.591192 1.096792 2.244002 5.721367 8.161587 10.008708 10.362344 10.852147 12.920983 5.214883 5.188012 3.678556 3.685714 1.849483 0.000000 2.889210 2.653872 5.627369 11.357815 4.272288 2.242776 3.966256 5.944155 8.067017 7.959146 5.562006 4.931291 2.245658 1.097206 5.118914 7.310626 9.384666 9.285193 9.989563 12.218216 6.439989 5.729290 4.647479 5.488476 3.176721 2.530449 0.000000 3.697281 4.127918 6.374529 11.493341 4.947607 2.204951 4.238954 6.073395 8.383583 7.920169 6.379980 5.973198 2.270324 1.093715 5.552343 7.458947 9.678501 9.273043 10.136050 12.476911 7.065159 6.655350 5.979043 6.430668 2.615978 3.167308 1.861503 0.000000 2.379354 3.627725 3.244678 7.946715 3.392174 2.471438 1.025174 2.519468 4.682190 4.610568 4.213761 4.801166 3.971419 3.611733 2.130105 3.879623 5.984517 5.916987 6.567561 8.819386 4.697182 4.159400 5.109541 5.590195 4.442207 4.623167 4.069932 3.874601 0.000000 4.188551 4.906948 3.233699 5.923396 5.284480 4.660300 2.488441 1.023328 3.263422 2.370429 5.625174 6.491370 6.170026 5.485403 2.104285 2.033691 4.346649 3.719805 4.583156 6.977107 6.087258 5.147415 6.632982 7.428066 6.702687 6.783943 5.685732 5.580518 2.336755 0.000000 7.622615 8.098504 4.639131 2.839580 7.753495 8.879643 6.309486 4.482329 2.086589 3.875631 6.926941 8.311440 10.272759 10.023464 4.974205 3.289601 1.094790 3.435384 2.206377 2.654473 6.935157 6.081933 8.504385 9.187358 10.862298 10.507117 10.059158 10.452490 6.724808 5.299470 0.000000 8.403608 8.894758 6.265557 2.616780 9.263231 9.039025 6.715421 4.423240 3.878727 2.099886 9.127634 10.286295 10.550209 9.814749 5.752154 3.315005 3.420983 1.094772 2.187823 4.081671 9.374427 8.399730 10.400061 11.253572 11.042203 11.142616 9.925277 9.801307 6.646910 4.381640 4.366065 0.000000 9.781160 10.061346 6.744159 2.134515 10.077830 11.041025 8.438939 6.395865 4.188900 5.086243 9.249684 10.573000 12.467643 12.058905 7.070159 5.053864 2.890574 4.089404 2.757405 1.106813 9.317833 8.330376 10.644915 11.486641 13.102563 12.716395 12.002811 12.424851 8.832538 7.050200 2.447443 4.565142 0.000000 11.067923 11.473750 8.154221 2.050738 11.395791 12.163230 9.582304 7.398470 5.344190 5.692254 10.659391 12.029506 13.631700 13.189013 8.284792 5.996009 3.982879 4.448617 3.317976 1.099085 10.655297 9.806502 12.175054 12.924205 14.185173 13.983350 13.218847 13.443261 9.820748 7.900844 3.748475 4.558304 1.805830 0.000000 9.904733 10.460106 7.019654 2.135293 10.027056 11.011615 8.458748 6.430430 4.209156 5.111898 9.228057 10.658730 12.443020 12.162739 7.188263 5.087065 2.904588 4.102755 2.771927 1.106928 9.111268 8.450023 10.912460 11.488960 12.947546 12.764656 12.268005 12.479086 8.707021 7.054659 2.441682 4.567083 1.811606 1.805470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15N6O3P</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="2.969806"
                                 y3="-0.030789"
                                 z3="0.236508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.25219"
                                 y3="0.078106"
                                 z3="1.81121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.075045"
                                 y3="1.0260"
                                 z3="0.731585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.372959"
                                 y3="-0.203171"
                                 z3="-0.006213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.30754"
                                 y3="1.422693"
                                 z3="-0.750463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.876118"
                                 y3="-1.307436"
                                 z3="-0.640979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.389345"
                                 y3="-0.638444"
                                 z3="-0.263762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.911554"
                                 y3="-0.958311"
                                 z3="-0.124911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.722098"
                                 y3="0.617093"
                                 z3="-0.136564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.079221"
                                 y3="-1.795145"
                                 z3="-0.066182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.454406"
                                 y3="2.674029"
                                 z3="-0.55482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.863533"
                                 y3="2.633072"
                                 z3="-0.005302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.384977"
                                 y3="-1.200235"
                                 z3="-0.701399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.741695"
                                 y3="-2.231579"
                                 z3="0.204663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.164822"
                                 y3="-0.088339"
                                 z3="0.158367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.28605"
                                 y3="-0.667744"
                                 z3="-0.095108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.074808"
                                 y3="0.802474"
                                 z3="-0.101595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.417155"
                                 y3="-1.589966"
                                 z3="-0.049631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.982694"
                                 y3="-0.284564"
                                 z3="-0.047434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.96593"
                                 y3="1.142237"
                                 z3="0.003947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.253651"
                                 y3="3.200021"
                                 z3="-1.493353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.617351"
                                 y3="2.612403"
                                 z3="0.149289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.979915"
                                 y3="2.535799"
                                 z3="1.081221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.677563"
                                 y3="3.135548"
                                 z3="-0.536665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.810874"
                                 y3="-1.498964"
                                 z3="-1.663581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.867875"
                                 y3="-0.338668"
                                 z3="-0.224467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.76053"
                                 y3="-2.041116"
                                 z3="1.285047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.700349"
                                 y3="-3.280417"
                                 z3="-0.102651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.426476"
                                 y3="-1.392567"
                                 z3="-0.957232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.71988"
                                 y3="-1.958348"
                                 z3="-0.22684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.409488"
                                 y3="1.844493"
                                 z3="-0.128978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.067219"
                                 y3="-2.470717"
                                 z3="-0.034771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.631745"
                                 y3="1.717389"
                                 z3="0.888569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.050897"
                                 y3="0.97424"
                                 z3="0.055047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.714344"
                                 y3="1.69579"
                                 z3="-0.921024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 6 O 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.11916099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8183420 0.1138480 0.1040364</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= 11935 NPrTT= 60495 LenC2= 9572 LenP2D= 29732.</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= 238 RedAO= T EigKep= 2.00D-03 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35.</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">-1283.60678740351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.89443654374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.712350859765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1283.70749744232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.813060898577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.04857914477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341081702451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.06295609216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014376947387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10509495576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042138863597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10752601980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002431064042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10841580740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000889787599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10866653642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250729022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10872589999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059363574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10873882477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012924780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889283258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154007813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889293592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889320882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889333404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889338588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889338748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889338777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889338783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.10889338784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1284.10889339</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">1.278913775121e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.315040047422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.101491853609e+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=411478529.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      193228 IEndB=      193228 NGot=  2818572288 MDV=  2413919600</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2413919600 LenY=  2413862515</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 2818571696 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=411295887.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.52D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.78D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.09D-01 8.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 5.35D-04 2.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.40D-08 2.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.39D-12 2.15D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 9.36D-16 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 530 with 108 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 195.12 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">289.424 -8.962 181.811 -0.821 0.302 114.113</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">428.943 -5.082 358.846 1.720 13.440 230.066</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">PT2086.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 15:12:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-76.48281 -18.81633 -18.74482 -18.73106 -14.04862 -14.03379 -14.02419 -14.02273 -14.02015 -14.01700 -10.04629 -10.01461 -9.98783 -9.96794 -9.96164 -9.96088 -9.94559 -9.94226 -9.93588 -9.93238 -6.45366 -4.67026 -4.66966 -4.66898 -0.99330 -0.97628 -0.93393 -0.91106 -0.88191 -0.86701 -0.85841 -0.83253 -0.82676 -0.73011 -0.67593 -0.65965 -0.62747 -0.60325 -0.59724 -0.56848 -0.56167 -0.55794 -0.52870 -0.51921 -0.50855 -0.49275 -0.47727 -0.46935 -0.46479 -0.43668 -0.43373 -0.42665 -0.41552 -0.40553 -0.40207 -0.38818 -0.37651 -0.37047 -0.36281 -0.34706 -0.33517 -0.33396 -0.32808 -0.31682 -0.31369 -0.31289 -0.29969 -0.29578 -0.27579 -0.26864 -0.25671 -0.24669 -0.23582 -0.22319 -0.21492 -0.20566 -0.20479 -0.20380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08663 -0.06282 -0.02289 -0.01110 0.00575 0.02156 0.03133 0.03721 0.05159 0.05922 0.06583 0.07116 0.07699 0.08520 0.09522 0.09867 0.10692 0.11272 0.12360 0.13063 0.13316 0.13919 0.14616 0.14987 0.15377 0.16583 0.17271 0.17926 0.18984 0.19745 0.20576 0.21226 0.21595 0.22225 0.22685 0.23543 0.24552 0.24809 0.25638 0.26216 0.26730 0.26973 0.27799 0.28254 0.28384 0.28816 0.29445 0.30180 0.30651 0.31322 0.31853 0.32769 0.33437 0.34062 0.34576 0.34990 0.36109 0.36761 0.37837 0.38119 0.38672 0.39456 0.40540 0.40952 0.41411 0.42274 0.44654 0.45868 0.46682 0.49185 0.49655 0.49916 0.52193 0.53743 0.54400 0.54841 0.56378 0.57135 0.58072 0.60111 0.60823 0.61205 0.62325 0.63597 0.65952 0.67812 0.69185 0.71177 0.72574 0.73420 0.74798 0.75785 0.77092 0.77864 0.79801 0.80533 0.81076 0.81631 0.83638 0.84090 0.85115 0.86962 0.88005 0.88181 0.90287 0.90888 0.91490 0.95782 0.99118 0.99617 0.99840 1.02958 1.03164 1.03852 1.05774 1.06943 1.08862 1.09646 1.12258 1.13422 1.14760 1.18730 1.20809 1.22320 1.23076 1.27216 1.28271 1.32517 1.34871 1.36163 1.40535 1.43623 1.45371 1.62355 1.69239 1.74498 4.71069 4.72651 4.78760 6.30412 22.31003 22.38834 22.42588 22.44352 22.45387 22.49430 22.55756 22.57868 22.59397 22.62928 31.44120 31.45959 31.47274 31.50110 31.51100 31.52130 41.51583 41.52947 41.54833 166.67928</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">P O O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">1.254662 -0.584644 -0.235255 -0.257582 -0.408792 -0.461098 -0.814306 -0.415510 0.018328 -0.062488 -0.394721 -0.408215 -0.365960 -0.414554 0.369542 0.025766 -0.342341 -0.351647 0.335713 -0.530622 0.245356 0.307359 0.282026 0.243213 0.249574 0.247976 0.283571 0.249699 0.366500 0.333644 0.259657 0.265161 0.230200 0.252598 0.227190</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">P O O O N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">1.254662 -0.584644 -0.235255 -0.257582 -0.408792 -0.461098 -0.447806 -0.081866 0.018328 -0.062488 0.157994 0.117024 0.131590 0.118716 0.369542 0.025766 -0.082684 -0.086486 0.335713 0.179366</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">-7.82953248e-01 -4.02831904e-02 -1.16434317e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.89423745e+02 -8.96179286e+00 1.81810688e+02 -8.21244545e-01 3.02090273e-01 1.14112664e+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">-6.6832 -3.8741 -2.0213 -0.0009 0.0005 0.0010 18.5476 28.2281 32.2141</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">18.1955 28.0343 32.1559 39.9275 57.7967 70.9607 96.9089 104.5845 111.5671 130.5268 152.1424 160.6053 177.2177 195.2327 205.2742 224.5573 232.4275 285.9986 310.7600 337.0510 347.7551 379.7853 386.2166 416.4143 430.3301 458.2956 499.8475 513.0453 545.4021 567.1859 609.3610 616.9546 634.0626 695.9114 717.9596 769.7162 773.0870 787.7610 789.3181 792.6981 807.2366 817.6840 878.9599 883.6525 887.8528 891.7816 927.1135 958.6212 993.6651 998.0175 1001.7608 1010.7436 1027.2111 1076.0606 1081.8867 1111.8630 1112.6581 1117.8031 1119.0252 1133.1095 1137.5026 1152.1549 1157.0131 1162.8746 1201.9087 1233.3323 1237.5332 1242.2528 1276.3798 1347.3039 1355.2990 1366.9027 1425.9173 1444.1530 1452.2429 1460.5918 1466.3370 1469.9116 1470.3116 1478.9254 1481.4727 1517.4136 1569.3787 1648.6219 2967.0363 3058.6173 3077.9401 3078.1341 3084.5203 3086.9321 3134.8828 3147.7664 3155.8062 3184.9759 3186.8295 3202.2727 3204.2785 3514.6479 3534.5877</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.6511 4.2779 5.7755 4.0075 2.9798 5.0233 4.4787 4.2727 6.9337 3.9895 4.4323 5.1062 5.4678 4.7708 4.0041 1.2561 4.0737 5.1621 4.6365 5.2829 5.6165 5.1567 6.6737 4.3771 6.1132 5.1341 5.1118 2.3542 2.3525 4.2074 2.9727 6.5894 1.3274 9.1535 7.1555 7.7927 7.9013 6.1353 6.7481 6.8690 1.2177 1.1381 4.6645 4.6925 4.6745 1.6432 1.4041 8.6164 1.0774 3.6211 1.1328 6.6256 5.5669 1.2714 1.2811 1.2575 1.3239 1.3164 1.3393 1.2810 1.8089 1.3988 1.4831 1.3942 3.1070 2.7636 3.1442 3.3400 3.2540 1.9064 2.1076 1.9994 1.7972 1.6926 1.0782 1.0943 1.0500 1.1606 1.0932 1.8028 1.6666 3.4738 5.6367 7.5750 1.0326 1.1045 1.0494 1.0502 1.0609 1.0587 1.0999 1.0921 1.0934 1.1180 1.1193 1.1175 1.1183 1.0769 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0009 0.0020 0.0035 0.0038 0.0059 0.0149 0.0248 0.0275 0.0508 0.0400 0.0604 0.0776 0.1012 0.1071 0.0994 0.0373 0.1297 0.2488 0.2638 0.3536 0.4002 0.4382 0.5865 0.4472 0.6670 0.6353 0.7525 0.3651 0.4123 0.7975 0.6504 1.4778 0.3144 2.6118 2.1732 2.7202 2.7823 2.2432 2.4770 2.5431 0.4675 0.4483 2.1232 2.1588 2.1711 0.7699 0.7110 4.6652 0.6268 2.1250 0.6698 3.9880 3.4608 0.8674 0.8835 0.9159 0.9657 0.9691 0.9881 0.9691 1.3790 1.0941 1.1698 1.1108 2.6445 2.4768 2.8371 3.0368 3.1234 2.0389 2.2809 2.2010 2.1529 2.0799 1.3398 1.3754 1.3302 1.4775 1.3924 2.3232 2.1551 4.7126 8.1795 12.1304 5.3556 6.0880 5.8577 5.8627 5.9468 5.9437 6.3687 6.3753 6.4158 6.6819 6.6976 6.7519 6.7652 7.8375 7.9205</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">2.2043 0.1791 1.0076 0.7711 3.2221 0.5349 6.7664 8.8687 2.3807 4.1754 6.5183 0.7743 10.1690 18.2471 10.1032 0.3390 1.2475 5.8023 1.4121 3.0973 6.4133 3.8585 8.3311 0.6449 36.9460 28.0848 54.5746 5.2385 13.4389 21.4310 46.0618 70.1206 171.2818 107.4202 48.6287 23.5333 11.2585 16.3954 14.7581 22.9961 12.3747 27.1616 75.8147 108.5487 242.1972 22.6014 7.8160 64.5590 3.1251 15.4049 1.3564 62.4025 49.2498 2.1521 9.8227 0.1125 7.8852 4.8404 9.2269 55.2445 139.9081 1.4634 130.6539 0.7834 108.1354 141.8246 68.2304 38.5808 111.3864 163.5010 116.2918 566.5189 76.5877 13.7311 7.0281 2.8220 15.6550 34.7993 65.2577 578.5314 551.3055 126.1827 1.5376 165.9116 56.4252 41.2350 18.5929 5.2134 28.9449 33.9117 25.5583 17.2341 15.5930 2.6774 9.2658 12.0380 5.5429 28.6548 51.4774</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">15 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.11916099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15N6O3P/c1-19-8-6-11-9(12-7-8)13-10(17)14-20(18,15-2-3-15)16-4-5-16/h6-7,13-14H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,11,12,13,14,17,18,19,16,15,9,10,8,7,5,6,3,2,4,1/E:(2,3,4,5)(6,7)(11,12)(15,16)/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,17.1,18.1,20.4/rA:35P4O1O1ONNNNN2N2CCCCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;s5;s5s11;s6;s6s13;s3s7s8;s8s9s10;s9;s10;s4s17s18;s4;s11;s11;s12;s12;s13;s13;s14;s14;s7;s8;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
