<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000101414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.2570"
                        y3="-0.0574"
                        z3="0.1405"/>
                  <atom elementType="O" id="a2" x3="1.3929" y3="0.2295" z3="1.6192"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.4988"
                        y3="-1.0003"
                        z3="-0.4459"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.3075"
                        y3="1.3086"
                        z3="-0.8108"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0851"
                        y3="-0.8634"
                        z3="-0.3986"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.6960"
                        y3="-2.2837"
                        z3="0.2098"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.6589"
                        y3="-1.1517"
                        z3="0.4189"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5456"
                        y3="2.0716"
                        z3="-0.7751"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3011"
                        y3="2.5843"
                        z3="-0.1113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4310"
                        y3="-0.4990"
                        z3="-0.1856"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4555"
                        y3="-1.2413"
                        z3="-0.7731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7377"
                        y3="0.6028"
                        z3="0.6130"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.7865"
                        y3="-0.8819"
                        z3="-0.5619"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0687"
                        y3="0.9621"
                        z3="0.8242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.0933"
                        y3="0.2198"
                        z3="0.2368"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.9996"
                        y3="-3.0975"
                        z3="-0.4338"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0258"
                        y3="-2.5439"
                        z3="1.0175"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.6719"
                        y3="-0.6563"
                        z3="1.3785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.6140"
                        y3="-1.2004"
                        z3="-0.0870"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8454"
                        y3="2.5233"
                        z3="-1.7107"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3486"
                        y3="1.7296"
                        z3="-0.1375"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2669"
                        y3="2.5987"
                        z3="0.9682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7580"
                        y3="3.3816"
                        z3="-0.6010"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0047"
                        y3="-1.6741"
                        z3="-1.0072"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2316"
                        y3="-2.1024"
                        z3="-1.3976"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9731"
                        y3="1.2016"
                        z3="1.0941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5844"
                        y3="-1.4599"
                        z3="-1.0190"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.3082"
                        y3="1.8189"
                        z3="1.4473"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1297"
                        y3="0.4994"
                        z3="0.4016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 3 O 1 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.10026099999993</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/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/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-13677.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=000101414.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000101414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">31 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">30.9737634 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 5 6 7 8 9 10 24 7 16 17 18 19 9 20 21 22 23 11 12 13 25 14 26 15 27 15 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5124 1.6658 1.6654 1.6557 1.4546 1.4549 1.4548 1.4549 1.4105 1.0177 1.5008 1.081 1.0813 1.08 1.0819 1.5008 1.0813 1.0809 1.0801 1.0819 1.3949 1.3949 1.3948 1.087 1.3947 1.0838 1.3949 1.0861 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 16 3 3 6 6 18 4 4 9 9 20 4 4 8 8 22 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">3 4 5 4 5 5 6 7 8 9 10 24 24 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">112.6167 113.589 118.9155 103.9213 102.3624 103.7612 116.2173 116.3643 116.2309 116.3871 126.7628 120.7283 112.3522 115.7143 117.7094 118.0715 118.3655 115.952 119.3413 115.5099 118.5225 117.8592 115.1816 115.7102 118.7371 118.0282 117.5963 115.8866 119.494 115.5166 118.2201 117.8942 115.2554 119.9819 120.0201 119.998 119.999 120.8129 119.1881 119.9998 122.3726 117.6258 120.007 120.0128 119.9802 120.0067 120.0341 119.9591 119.9895 120.0074 120.0032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 24 24 16 16 17 17 20 20 21 21 5 5 12 12 5 5 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">6 7 6 7 6 7 8 9 8 9 8 9 10 24 10 24 10 24 16 17 18 19 20 21 22 23 11 12 11 12 18 19 18 19 22 23 22 23 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">56.6367 -13.6091 179.9963 109.7505 -72.2324 -142.4782 62.716 -7.5367 -60.0058 -130.2585 -166.7319 123.0154 55.1914 -129.7188 179.9996 -4.9106 -72.1065 102.9833 143.931 0.6505 -0.3231 -144.328 143.9616 -0.7882 0.1229 -144.282 176.2343 -3.8078 0.7972 -179.2449 -146.4612 0.1549 1.923 148.5391 -146.1206 0.1773 0.6359 146.9338 179.9516 -0.0287 -0.0063 -179.9866 -179.9487 -0.4446 0.0091 179.5133 -0.0005 -179.9819 179.9801 -0.0013 -0.0052 179.896 -179.5325 0.3687 0.0044 -179.9739 179.9858 0.0075 -0.0016 179.9767 -179.9029 0.0755</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 37484 LenC2= 6934 LenP2D= 22742.</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= 186 RedAO= T EigKep= 7.93D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 23 out of a maximum of 154</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="81">0.00168 0.00340 0.00656 0.01658 0.01694 0.02027 0.02149 0.02156 0.02157 0.02160 0.02161 0.02164 0.02185 0.02381 0.02484 0.02503 0.03257 0.03509 0.03687 0.03726 0.03805 0.04394 0.05133 0.05336 0.08684 0.09147 0.10329 0.11765 0.12273 0.12331 0.12427 0.12503 0.14416 0.14749 0.15965 0.15997 0.15999 0.16003 0.16027 0.16100 0.16588 0.17198 0.17547 0.17771 0.18850 0.21952 0.22000 0.22436 0.23696 0.26847 0.27836 0.29175 0.31750 0.34102 0.34952 0.35195 0.35263 0.35266 0.35378 0.35519 0.35707 0.35768 0.35789 0.35858 0.35881 0.35912 0.35992 0.36012 0.36389 0.37133 0.38458 0.40304 0.42235 0.42528 0.44441 0.44866 0.46416 0.46466 0.46753 0.47483 0.61787</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31995714D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00170928 0.00000101 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">3.04291 3.36784 3.39955 3.27839 2.86934 2.86017 2.87961 2.87650 2.68325 1.93370 2.86844 2.06650 2.07333 2.07315 2.06676 2.86244 2.06719 2.07374 2.07279 2.06709 2.68678 2.68805 2.66579 2.07367 2.66646 2.07005 2.67241 2.07128 2.67293 2.07154 2.06926 2.06768 2.00362 2.02990 1.76637 1.70282 1.85067 2.04916 2.07452 2.03583 2.03776 2.24015 1.98774 2.05192 1.98728 2.04760 2.09521 2.04888 2.02829 2.07036 1.98710 2.04528 2.09935 2.01443 1.98404 2.04564 2.09623 2.04099 2.03380 2.07038 1.98169 2.04707 2.09797 2.01631 2.06797 2.13081 2.08436 2.09835 2.09015 2.09467 2.08718 2.08955 2.10583 2.10438 2.08203 2.09676 2.11495 2.07581 2.09234 2.07706 2.10219 2.10391 0.25238 -0.95479 2.45899 1.25182 -1.93781 3.13820 0.25077 -0.92990 -1.99753 3.10498 2.51700 1.33633 0.60011 -2.63293 2.81700 -0.41605 -1.65083 1.39931 2.42090 -0.03207 0.00270 -2.45630 2.45805 0.00246 -0.00296 -2.45774 2.91159 -0.23952 -0.13567 2.99641 -2.60403 -0.00044 0.03104 2.63462 -2.60591 0.00285 0.02781 2.63657 3.13351 -0.01232 0.00117 3.13853 3.14069 -0.03893 -0.01050 3.09306 0.00953 -3.13864 -3.12782 0.00719 0.00940 3.13656 -3.09380 0.03336 -0.01067 3.13792 3.13756 0.00296 0.00117 3.13576 -3.12585 0.00873</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00008 -0.00001 0.00004 -0.00006 -0.00007 0.00001 -0.00003 0.00008 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 0.00011 -0.00009 -0.00013 0.00013 -0.00011 0.00003 0.00003 0.00007 -0.00020 0.00016 -0.00006 -0.00011 -0.00003 0.00010 -0.00003 0.00001 -0.00003 -0.00003 0.00005 -0.00005 0.00005 0.00001 -0.00004 0.00021 -0.00006 0.00002 -0.00007 -0.00013 0.00001 -0.00006 0.00004 0.00009 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00084 0.00081 0.00093 0.00090 0.00082 0.00079 0.00081 0.00087 0.00074 0.00080 0.00068 0.00074 -0.00155 -0.00180 -0.00142 -0.00167 -0.00153 -0.00178 -0.00001 -0.00005 0.00009 0.00006 0.00031 0.00022 0.00020 0.00021 -0.00039 -0.00045 -0.00014 -0.00020 -0.00004 -0.00004 -0.00015 -0.00015 -0.00015 0.00002 -0.00039 -0.00023 -0.00004 -0.00004 0.00002 0.00001 0.00003 0.00009 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00001 -0.00002 0.00010 0.00000 -0.00003 -0.00003 -0.00003 0.00015 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00004 0.00002 0.00003 0.00000 0.00012 0.00011 -0.00013 -0.00014 -0.00002 0.00004 -0.00001 0.00002 -0.00005 0.00005 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00006 0.00002 0.00008 -0.00002 0.00006 0.00002 -0.00009 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00020 0.00009 0.00018 0.00007 0.00019 0.00008 -0.00005 0.00008 -0.00012 0.00002 -0.00015 -0.00002 -0.00015 -0.00001 -0.00006 0.00008 -0.00003 0.00011 -0.00014 -0.00004 0.00009 0.00012 0.00004 0.00027 0.00004 -0.00010 -0.00015 -0.00010 -0.00030 -0.00025 -0.00006 0.00000 0.00003 0.00008 0.00002 -0.00008 0.00018 0.00008 0.00002 -0.00003 -0.00002 -0.00008 -0.00007 0.00005 -0.00003 0.00009 0.00004 -0.00001 0.00010 0.00005 0.00007 0.00008 -0.00005 -0.00004 0.00000 -0.00004 0.00005 0.00001 -0.00005 -0.00001 -0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00010 -0.00003 0.00015 -0.00006 -0.00009 -0.00002 -0.00006 0.00023 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00015 0.00005 -0.00013 -0.00011 0.00015 -0.00012 0.00015 0.00013 -0.00006 -0.00033 0.00013 -0.00002 -0.00012 -0.00001 0.00005 0.00003 0.00003 -0.00006 -0.00006 0.00005 -0.00004 0.00005 0.00002 -0.00013 0.00015 -0.00004 0.00010 -0.00009 -0.00007 0.00003 -0.00015 0.00006 0.00011 -0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00009 0.00011 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00104 0.00090 0.00111 0.00097 0.00100 0.00086 0.00076 0.00095 0.00062 0.00082 0.00052 0.00072 -0.00170 -0.00181 -0.00148 -0.00158 -0.00156 -0.00167 -0.00014 -0.00009 0.00018 0.00017 0.00035 0.00049 0.00024 0.00011 -0.00054 -0.00055 -0.00044 -0.00045 -0.00010 -0.00004 -0.00012 -0.00007 -0.00013 -0.00007 -0.00022 -0.00015 -0.00002 -0.00007 -0.00001 -0.00006 -0.00004 0.00013 -0.00005 0.00012 0.00004 -0.00001 0.00010 0.00005 0.00008 0.00009 -0.00009 -0.00008 -0.00001 -0.00005 0.00004 0.00000 -0.00005 -0.00001 -0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">3.04281 3.36781 3.39970 3.27833 2.86924 2.86015 2.87955 2.87673 2.68328 1.93370 2.86844 2.06650 2.07333 2.07316 2.06676 2.86239 2.06720 2.07373 2.07279 2.06708 2.68677 2.68806 2.66581 2.07366 2.66645 2.07004 2.67240 2.07128 2.67295 2.07154 2.06926 2.06783 2.00366 2.02977 1.76626 1.70297 1.85055 2.04932 2.07466 2.03577 2.03743 2.24028 1.98772 2.05179 1.98726 2.04765 2.09523 2.04891 2.02823 2.07030 1.98715 2.04524 2.09941 2.01445 1.98391 2.04579 2.09619 2.04109 2.03370 2.07031 1.98172 2.04692 2.09803 2.01641 2.06793 2.13084 2.08438 2.09835 2.09017 2.09466 2.08716 2.08946 2.10594 2.10437 2.08203 2.09676 2.11496 2.07581 2.09232 2.07706 2.10220 2.10390 0.25342 -0.95389 2.46009 1.25278 -1.93681 3.13907 0.25152 -0.92895 -1.99691 3.10580 2.51752 1.33705 0.59841 -2.63475 2.81552 -0.41763 -1.65239 1.39764 2.42076 -0.03215 0.00288 -2.45613 2.45840 0.00295 -0.00272 -2.45763 2.91104 -0.24007 -0.13611 2.99597 -2.60413 -0.00049 0.03091 2.63456 -2.60603 0.00278 0.02760 2.63642 3.13349 -0.01239 0.00116 3.13846 3.14065 -0.03880 -0.01055 3.09319 0.00957 -3.13865 -3.12772 0.00724 0.00949 3.13665 -3.09389 0.03328 -0.01069 3.13787 3.13759 0.00296 0.00112 3.13575 -3.12591 0.00872</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">0.000046 0.000007 0.006527 0.001709</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">-7.281515e-08</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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 5 6 7 8 9 10 24 7 16 17 18 19 9 20 21 22 23 11 12 13 25 14 26 15 27 15 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.6102 1.7822 1.799 1.7348 1.5184 1.5135 1.5238 1.5222 1.4199 1.0233 1.5179 1.0935 1.0972 1.0971 1.0937 1.5147 1.0939 1.0974 1.0969 1.0939 1.4218 1.4225 1.4107 1.0973 1.411 1.0954 1.4142 1.0961 1.4145 1.0962 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">2 2 2 3 3 4 1 1 1 1 1 1 10 3 3 7 7 16 3 3 6 6 18 4 4 9 9 20 4 4 8 8 22 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">3 4 5 4 5 5 6 7 8 9 10 24 24 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 11 12 12 13 25 25 14 26 26 15 27 27 15 28 28 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.4696 114.7987 116.3048 101.2054 97.5642 106.0355 117.4083 118.8613 116.6443 116.755 128.3509 113.8892 117.5661 113.8627 117.3188 120.0465 117.3921 116.2124 118.6231 113.8524 117.1861 120.2842 115.4183 113.6773 117.2067 120.1049 116.94 116.5281 118.6239 113.5424 117.2887 120.2049 115.5259 118.4861 122.0866 119.4251 120.2267 119.7569 120.016 119.5866 119.7221 120.6549 120.5719 119.2916 120.1355 121.1778 118.935 119.882 119.007 120.4464 120.5454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 24 24 16 16 17 17 20 20 21 21 5 5 12 12 5 5 11 11 10 10 25 25 10 10 26 26 11 11 27 27 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 9 9 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">6 7 6 7 6 7 8 9 8 9 8 9 10 24 10 24 10 24 16 17 18 19 20 21 22 23 11 12 11 12 18 19 18 19 22 23 22 23 13 25 13 25 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">14.4605 -54.7054 140.8897 71.7237 -111.0282 179.8058 14.3679 -53.2795 -114.4503 177.9024 144.2135 76.5662 34.3839 -150.856 161.4021 -23.8379 -94.5853 80.1747 138.7075 -1.8373 0.1549 -140.7356 140.8357 0.1411 -0.1695 -140.8181 166.8216 -13.7233 -7.7733 171.6818 -149.2 -0.0255 1.7783 150.9528 -149.3074 0.1633 1.5936 151.0643 179.5367 -0.7057 0.0668 179.8243 179.9482 -2.2307 -0.6016 177.2195 0.5461 -179.8308 -179.2108 0.4122 0.5388 179.7117 -177.2615 1.9114 -0.6114 179.7895 179.7687 0.1697 0.067 179.6656 -179.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.2570"
                                 y3="-0.0574"
                                 z3="0.1405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.3929" y3="0.2295" z3="1.6192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.4988"
                                 y3="-1.0003"
                                 z3="-0.4459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.3075"
                                 y3="1.3086"
                                 z3="-0.8108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0851"
                                 y3="-0.8634"
                                 z3="-0.3986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.6960"
                                 y3="-2.2837"
                                 z3="0.2098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.6589"
                                 y3="-1.1517"
                                 z3="0.4189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.5456"
                                 y3="2.0716"
                                 z3="-0.7751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3011"
                                 y3="2.5843"
                                 z3="-0.1113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4310"
                                 y3="-0.4990"
                                 z3="-0.1856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4555"
                                 y3="-1.2413"
                                 z3="-0.7731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7377"
                                 y3="0.6028"
                                 z3="0.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.7865"
                                 y3="-0.8819"
                                 z3="-0.5619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0687"
                                 y3="0.9621"
                                 z3="0.8242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.0933"
                                 y3="0.2198"
                                 z3="0.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.9996"
                                 y3="-3.0975"
                                 z3="-0.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0258"
                                 y3="-2.5439"
                                 z3="1.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.6719"
                                 y3="-0.6563"
                                 z3="1.3785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.6140"
                                 y3="-1.2004"
                                 z3="-0.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8454"
                                 y3="2.5233"
                                 z3="-1.7107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3486"
                                 y3="1.7296"
                                 z3="-0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2669"
                                 y3="2.5987"
                                 z3="0.9682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.7580"
                                 y3="3.3816"
                                 z3="-0.6010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0047"
                                 y3="-1.6741"
                                 z3="-1.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2316"
                                 y3="-2.1024"
                                 z3="-1.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9731"
                                 y3="1.2016"
                                 z3="1.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.5844"
                                 y3="-1.4599"
                                 z3="-1.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.3082"
                                 y3="1.8189"
                                 z3="1.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.1297"
                                 y3="0.4994"
                                 z3="0.4016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 3 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.10026099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             dictRef="g:totaloccup"
                             rows="186">0.74214 1.22746 0.95225 1.02778 1.02029 0.17906 1.83102 1.83273 1.83434 0.16520 0.16489 0.16410 0.58505 0.60102 0.61774 0.35295 0.29196 0.21156 1.13250 0.85921 0.94548 1.00869 1.18015 1.19103 1.02806 0.44365 0.45089 0.33916 1.15948 0.83055 0.84181 0.88709 0.94794 0.93688 1.15314 0.14702 0.12598 0.39499 1.15954 0.83042 0.85028 0.87369 0.98776 0.91550 1.12124 0.22336 0.03724 0.35254 1.15898 0.83122 0.78907 0.87453 0.96401 1.07087 1.14503 0.22138 0.37097 0.43944 1.17422 0.81432 0.75165 0.58629 0.91783 0.83101 0.92985 0.18664 0.07894 0.17528 1.17422 0.81430 0.75299 0.58975 0.85812 0.89205 0.92823 0.11309 0.13199 0.18460 1.17421 0.81428 0.75235 0.57705 0.84014 0.87126 0.96659 0.07638 0.14678 0.18977 1.17421 0.81427 0.75200 0.58669 0.89260 0.82619 0.96196 0.11014 0.11178 0.20752 1.17438 0.81408 0.77233 0.23094 0.82884 0.89972 0.85805 -0.12722 -0.06180 0.04381 1.17428 0.81413 0.74712 0.51961 0.92120 0.88594 0.85065 0.09552 0.20185 0.22458 1.17427 0.81408 0.75174 0.50929 0.94568 0.87506 0.84229 0.06992 0.14374 0.19440 1.17439 0.81413 0.75789 0.49932 0.92981 0.87237 0.81958 0.04964 0.11251 0.17508 1.17439 0.81409 0.75630 0.51812 0.92350 0.87801 0.82019 -0.02415 0.18214 0.20303 1.17435 0.81418 0.75272 0.50732 0.93950 0.86838 0.82795 0.14520 0.07670 0.15445 0.52017 0.22507 0.51686 0.20582 0.51236 0.19312 0.51995 0.22693 0.51981 0.22627 0.52033 0.22772 0.51296 0.20011 0.52008 0.22560 0.48919 0.16116 0.52008 0.25682 0.51962 0.21769 0.52052 0.24979 0.52063 0.24880 0.52044 0.24865</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5487 -0.8975 -1.2882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2053</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.9746 -83.2063 -105.1988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9848 -0.3493 4.1367</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4853 7.2536 -14.7389 -0.9848 -0.3493 4.1367</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.4388 -2.2315 -12.5143 -1.3880 -4.0238 -1.4453 -21.1290 -1.1198 -8.8389 -17.7275</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3175.8051 -1028.5641 -408.4940 -9.5714 7.1380 -13.4460 4.0893 -16.1967 -7.1328 -733.3681 -683.0568 -223.9233 30.7499 -15.3973 9.3431</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="1.328333"
                                 y3="-0.152627"
                                 z3="0.156068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.288011"
                                 y3="0.24273"
                                 z3="1.716495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.398517"
                                 y3="-1.482543"
                                 z3="-0.355996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.861084"
                                 y3="1.167866"
                                 z3="-0.943361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.144988"
                                 y3="-0.772532"
                                 z3="-0.518274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.956193"
                                 y3="-2.387803"
                                 z3="0.727981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.867961"
                                 y3="-1.416397"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.528294"
                                 y3="2.372659"
                                 z3="-0.29117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.119005"
                                 y3="2.492347"
                                 z3="-0.833404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.480622"
                                 y3="-0.413831"
                                 z3="-0.19645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.524323"
                                 y3="-0.837359"
                                 z3="-1.064074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.801135"
                                 y3="0.341033"
                                 z3="0.965804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.865517"
                                 y3="-0.509871"
                                 z3="-0.774312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146965"
                                 y3="0.669287"
                                 z3="1.234122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.188318"
                                 y3="0.251369"
                                 z3="0.372954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.960458"
                                 y3="-3.448009"
                                 z3="0.460059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.692439"
                                 y3="-2.151428"
                                 z3="1.766405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.232721"
                                 y3="-0.550957"
                                 z3="0.56761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.531951"
                                 y3="-1.77169"
                                 z3="-0.792525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.371785"
                                 y3="2.770617"
                                 z3="-0.862827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.641157"
                                 y3="2.353932"
                                 z3="0.800225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.305012"
                                 y3="2.579576"
                                 z3="-0.103378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.939927"
                                 y3="2.974298"
                                 z3="-1.798897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.003536"
                                 y3="-1.423325"
                                 z3="-1.295154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.282968"
                                 y3="-1.417477"
                                 z3="-1.963718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.006184"
                                 y3="0.630733"
                                 z3="1.661565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.658247"
                                 y3="-0.846629"
                                 z3="-1.452216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.382371"
                                 y3="1.24731"
                                 z3="2.135316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.229775"
                                 y3="0.50732"
                                 z3="0.59406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 3 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.10026099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.610238 0.000000 1.782184 2.916335 0.000000 1.798964 2.873869 2.767400 0.000000 1.734847 2.842259 2.645727 2.823149 0.000000 2.823654 3.267981 1.518389 4.078656 3.712086 0.000000 2.840950 3.514710 1.513536 3.405438 4.097260 1.517910 0.000000 2.831431 3.178934 3.857931 1.523826 4.134034 4.887102 4.029489 0.000000 2.831742 3.404603 4.202954 1.522176 3.515170 5.443257 4.850833 1.514740 0.000000 2.843013 3.428668 4.026825 3.771822 1.419913 4.943325 5.445301 4.883124 3.950904 0.000000 4.098849 4.840666 5.015176 4.823619 2.441994 5.970879 6.506158 6.035771 4.941052 1.421780 0.000000 3.270006 3.180570 4.765466 4.211937 2.487033 5.489561 6.013223 4.944840 4.048768 1.422457 2.456016 0.000000 5.288602 5.773161 6.352889 5.969702 3.738567 7.233204 7.824892 7.030165 5.819130 2.455784 1.410678 2.830851 0.000000 4.676113 4.481478 6.157209 5.483664 3.763189 6.844744 7.421649 6.118542 5.079047 2.448750 2.817688 1.411029 2.437321 0.000000 5.535675 5.638738 6.850125 6.258428 4.265111 7.624652 8.235517 7.074872 5.885998 2.845757 2.453417 2.461332 1.414180 1.414454 0.000000 3.689957 4.242319 2.201086 4.948183 4.214156 1.093544 2.272031 5.884836 6.352309 5.418527 6.262691 6.106176 7.533277 7.406208 8.049720 0.000000 2.906746 2.776131 2.244634 4.364824 3.895138 1.097161 2.245046 4.972718 5.549715 4.928131 6.078897 5.200531 7.221962 6.506796 7.420239 1.859973 0.000000 2.960321 3.259016 2.255040 3.295762 4.515814 2.242598 1.097065 3.491433 4.573812 5.765837 6.957159 6.112415 8.208770 7.509527 8.461413 3.165933 2.524100 0.000000 3.712729 4.569049 2.196748 3.974578 4.790333 2.274763 1.093683 4.630510 5.461856 6.192747 7.123041 6.903860 8.491760 8.308514 9.027414 2.616983 3.174291 1.851944 0.000000 3.709340 4.169559 4.392437 2.203977 5.004030 5.414119 4.303808 1.093910 2.270092 5.842142 6.915352 6.000489 7.946571 7.162883 8.064052 6.371070 5.621467 3.717555 4.688654 0.000000 2.901945 2.669780 4.014258 2.248412 4.390424 4.752738 4.044731 1.097376 2.237152 5.063885 6.351546 4.879870 7.281301 6.043894 7.158566 5.820669 4.608080 3.320476 4.809647 1.863649 0.000000 2.929067 3.120749 4.576832 2.262710 3.407531 5.691641 5.354738 2.240773 1.096875 3.486780 4.539110 3.254240 5.233369 4.165843 5.083056 6.610646 5.619457 5.067283 6.105362 3.165179 2.514953 0.000000 3.708154 4.465490 4.906412 2.200833 4.105578 6.261196 5.575817 2.271149 1.093856 4.461649 5.202857 4.700114 6.023413 5.587035 6.199208 7.101511 6.485039 5.373106 6.036540 2.613742 3.167724 1.853027 0.000000 2.344055 3.676121 2.579803 3.211673 1.023271 3.712586 4.082583 4.672006 4.099488 2.099527 2.598292 3.384709 4.002571 4.545042 4.806203 3.995670 4.143858 4.709224 4.576531 5.400820 5.064848 4.187929 4.525811 0.000000 4.374338 5.390004 4.950283 4.989819 2.660117 5.969555 6.456967 6.349078 5.304503 2.185017 1.097337 3.450597 2.177819 3.915003 3.446076 6.123012 6.261563 7.043627 6.923892 7.122382 6.790428 5.112234 5.449945 2.375462 0.000000 2.886199 2.327423 4.486478 3.910930 2.731759 5.067896 5.541379 4.397728 3.769205 2.183672 3.448064 1.095425 3.925590 2.183377 3.454043 5.814982 4.629387 5.480808 6.516527 5.488012 4.124853 2.938068 4.610254 3.737198 4.355229 0.000000 6.237577 6.825352 7.169659 6.842427 4.609474 8.068964 8.667843 7.959788 6.701368 3.444063 2.168957 3.926889 1.096076 3.434878 2.181210 8.274579 8.129859 9.122304 9.260166 8.826850 8.282414 6.179983 6.786695 4.692929 2.495888 5.021533 0.000000 5.297923 4.795526 6.861298 6.080986 4.647790 7.441239 8.013721 6.487697 5.534059 3.437030 3.913846 2.165504 3.433228 1.096211 2.178846 8.067466 6.970713 7.980044 8.962316 7.545062 6.268172 4.514806 6.094488 5.506083 5.011174 2.500175 4.345438 0.000000 6.605766 6.619019 7.940592 7.285621 5.360071 8.683879 9.317816 8.028123 6.803308 3.940758 3.446308 3.452741 2.183648 2.184951 1.095003 9.096291 8.438294 9.521527 10.119674 9.012873 8.087277 5.951011 7.062396 5.883035 4.350947 4.358155 2.519339 2.517132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9607618 0.3305590 0.2900598</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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 37484 LenC2= 6879 LenP2D= 22317.</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= 186 RedAO= T EigKep= 9.04D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29.</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">-968.707525170186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.583636031264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.123889138922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.929814668182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346178636918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.074661058705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144846390523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.118318896026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043657837321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121025826822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002706930795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121590714998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564888176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121615243562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024528565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121619742512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004498950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121611463525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008278987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121610014487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001449038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612134267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002119780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612132882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612160395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612162728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612162882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612162894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.121612162881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-969.121612163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.667959741462e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.575360935705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.488855720270e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   402653184 MDV=   251296421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296421 LenY=   251261384</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=  17391 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">6.09304196e-01 -3.53096003e-01 -5.06818654e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">15 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020077000 -0.010601984 -0.036138685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001222226 0.017745704 0.094231778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012791221 -0.008319995 -0.043910345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013795399 0.014227017 -0.036330647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038926368 -0.034461353 -0.012579207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007220177 -0.026653810 0.006894577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027313324 -0.006568630 0.008610551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020225812 0.019514753 -0.004491430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119490 0.033374772 0.004076344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019137073 0.000749951 0.002274866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004628783 -0.010984138 -0.007893039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002924526 0.015778520 0.009524650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004714990 -0.004442973 -0.003399193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417749 0.004234500 0.003088850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016300495 0.004303003 0.002464281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000336346 -0.007875450 -0.005600219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004306645 -0.003580801 0.010289810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003066744 0.004664990 0.010456831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007269528 0.001523692 -0.005188048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004419357 0.000718001 -0.008266268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009047344 -0.001984465 0.006412871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057355 -0.002990681 0.011220481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006905856 0.004918793 -0.003781795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008326335 -0.001361053 -0.002431732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003151199 -0.005332660 -0.003934504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007991360 0.000664710 0.002731342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004242693 -0.003807349 -0.003004734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657373 0.005042702 0.003782815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006309837 0.001504234 0.000889797</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.094231778</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016567663</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168828747178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842796802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014049625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842287740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000509062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842903431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842917875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842928755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842928963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842928997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168842929006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-969.168842929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.650402786302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.482840015856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.443933175328e+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=154626272.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124628 IEndB=      124628 NGot=   402653184 MDV=   251296421</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296421 LenY=   251261384</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=  17391 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"/>
                  </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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-76.483896 -18.734239 -14.027076 -14.023354 -14.022345 -9.952598 -9.948697 -9.945613 -9.943955 -9.941935 -9.903303 -9.902026 -9.900771 -9.895028 -9.893701 -6.455096 -4.671485 -4.671210 -4.670440 -0.916935 -0.887561 -0.865660 -0.841897 -0.760703 -0.683471 -0.670514 -0.643007 -0.601259 -0.572606 -0.567931 -0.554336 -0.547868 -0.513610 -0.482506 -0.473270 -0.470304 -0.444202 -0.434026 -0.426821 -0.390431 -0.382885 -0.370815 -0.363994 -0.350252 -0.346871 -0.343651 -0.333721 -0.323348 -0.318627 -0.311573 -0.302676 -0.298396 -0.274286 -0.254084 -0.242422 -0.220925 -0.218229 -0.207848 -0.184571 -0.034545 -0.026264 -0.018048 0.014782 0.029591 0.034625 0.047103 0.055443 0.077430 0.080388 0.097397 0.102750 0.108034 0.112195 0.116855 0.126036 0.131507 0.140750 0.145786 0.161294 0.170860 0.178017 0.187514 0.200354 0.206454 0.210385 0.218033 0.230650 0.233425 0.244521 0.252564 0.260843 0.273939 0.279475 0.283138 0.287641 0.290905 0.302717 0.310469 0.322957 0.335669 0.341291 0.346417 0.354140 0.362160 0.366748 0.368456 0.379776 0.388731 0.395061 0.397668 0.402954 0.408906 0.418263 0.426801 0.440444 0.449268 0.480798 0.489608 0.491027 0.500273 0.504168 0.544213 0.556045 0.575241 0.589085 0.605156 0.620213 0.633115 0.647867 0.663557 0.667150 0.709678 0.733317 0.760000 0.769879 0.809491 0.809809 0.824600 0.842510 0.877660 0.893278 0.894778 0.917558 0.923472 0.940276 0.972612 0.995348 1.007002 1.009198 1.032148 1.034253 1.083961 1.095659 1.114481 1.132263 1.180117 1.192211 1.210854 1.222566 1.240101 1.276622 1.328209 1.354187 1.376976 1.440186 1.510074 1.650893 4.716854 4.749481 4.808220 6.319159 22.284892 22.439674 22.447174 22.548284 22.562817 22.576650 22.583938 22.638838 22.680558 22.777632 31.458869 31.485479 31.528378 41.523980 166.696239</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">106.132936 29.119188 22.046912 22.045387 22.047026 15.957969 15.957841 15.957431 15.957578 15.957347 15.956305 15.955195 15.956137 15.956313 15.954700 15.606370 14.669364 14.672625 14.674573 1.949693 1.766340 2.246171 2.174656 1.571590 1.819529 1.600861 1.817789 1.786879 1.391388 1.396952 1.484264 1.598216 1.626187 1.260077 1.168754 1.359297 1.121139 1.214414 1.380353 1.566397 1.297139 1.443096 1.777843 1.079862 1.109026 1.336872 1.422270 1.496627 1.535457 1.489020 1.578256 1.389580 1.309627 1.880831 1.971466 1.138957 1.957806 1.954289 1.469974 1.444870 1.778723 2.618345 2.153673 2.127367 1.944850 1.503752 1.654609 1.361104 1.525466 1.559317 1.257009 1.342034 1.592340 1.491000 1.321664 1.609973 1.281749 1.215093 1.377373 1.563929 1.509733 1.415434 1.158323 1.261046 1.103068 1.516051 1.111395 1.358262 1.467385 1.525324 1.509383 1.349009 1.173400 1.213760 1.212453 1.367008 1.767870 1.691051 1.526252 1.881502 1.678090 1.814613 2.342875 1.996188 2.101432 1.845915 1.829016 1.984342 1.832478 1.637778 2.009651 1.800924 1.667217 2.004594 1.999263 2.169874 1.831510 2.391530 1.750977 2.274332 2.280342 2.131484 2.162702 2.197140 2.106362 2.195873 2.562191 2.812653 2.245399 2.128392 2.141616 3.031580 2.398381 2.420239 2.740749 2.686985 2.637406 2.635325 2.766693 2.506837 2.525817 2.921229 2.922332 2.909219 2.933934 2.836806 2.852984 2.865960 2.771256 2.915849 2.873987 2.861778 2.656299 2.755601 2.611151 2.541010 2.565370 2.722898 2.885684 2.699483 2.801677 3.892267 3.226492 3.561347 3.599166 3.255746 5.028126 11.487141 11.518922 11.488991 25.522155 57.410488 57.410196 57.410267 57.407736 57.405707 57.378958 57.379017 57.391629 57.396166 57.381167 80.072914 80.074296 80.072049 105.845910 431.525247</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.650402786302D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4442.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T00:08:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">P O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.198455 -0.578802 -0.424883 -0.351577 -0.865516 -0.446022 -0.439348 -0.408804 -0.437360 0.566866 -0.434869 -0.320472 -0.204721 -0.245632 -0.260757 0.254758 0.277320 0.294520 0.253119 0.253918 0.251948 0.286927 0.254320 0.349648 0.223100 0.262694 0.229691 0.230574 0.230909</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-9.95260 -9.94870 -9.94561 -9.94396 -9.94193 -9.90330 -9.90203 -9.90077 -9.89503 -9.89370 -6.45510 -4.67149 -4.67121 -4.67044 -0.91693 -0.88756 -0.86566 -0.84190 -0.76070 -0.68347 -0.67051 -0.64301 -0.60126 -0.57261 -0.56793 -0.55434 -0.54787 -0.51361 -0.48251 -0.47327 -0.47030 -0.44420 -0.43403 -0.42682 -0.39043 -0.38289 -0.37082 -0.36399 -0.35025 -0.34687 -0.34365 -0.33372 -0.32335 -0.31863 -0.31157 -0.30268 -0.29840 -0.27429 -0.25408 -0.24242 -0.22093 -0.21823 -0.20785 -0.18457</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.03454 -0.02626 -0.01805 0.01478 0.02959 0.03463 0.04710 0.05544 0.07743 0.08039 0.09740 0.10275 0.10803 0.11219 0.11685 0.12604 0.13151 0.14075 0.14579 0.16129 0.17086 0.17802 0.18751 0.20035 0.20645 0.21038 0.21803 0.23065 0.23343 0.24452 0.25256 0.26084 0.27394 0.27948 0.28314 0.28764 0.29090 0.30272 0.31047 0.32296 0.33567 0.34129 0.34642 0.35414 0.36216 0.36675 0.36846 0.37978 0.38873 0.39506 0.39767 0.40295 0.40891 0.41826 0.42680 0.44044 0.44927 0.48080 0.48961 0.49103 0.50027 0.50417 0.54421 0.55605 0.57524 0.58909 0.60516 0.62021 0.63311 0.64787 0.66356 0.66715 0.70968 0.73332 0.76000 0.76988 0.80949 0.80981 0.82460 0.84251 0.87766 0.89328 0.89478 0.91756 0.92347 0.94028 0.97261 0.99535 1.00700 1.00920 1.03215 1.03425 1.08396 1.09566 1.11448 1.13226 1.18012 1.19221 1.21085 1.22257 1.24010 1.27662 1.32821 1.35419 1.37698 1.44019 1.51007 1.65089 4.71685 4.74948 4.80822 6.31916 22.28489 22.43967 22.44717 22.54828 22.56282 22.57665 22.58394 22.63884 22.68056 22.77763 31.45887 31.48548 31.52838 41.52398 166.69624</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-76.48390 -18.73424 -14.02708 -14.02335 -14.02235 -9.95260 -9.94870 -9.94561 -9.94396 -9.94193 -9.90330 -9.90203 -9.90077 -9.89503 -9.89370 -6.45510 -4.67149 -4.67121 -4.67044 -0.91693 -0.88756 -0.86566 -0.84190 -0.76070 -0.68347 -0.67051 -0.64301 -0.60126 -0.57261 -0.56793 -0.55434 -0.54787 -0.51361 -0.48251 -0.47327 -0.47030 -0.44420 -0.43403 -0.42682 -0.39043 -0.38289 -0.37082 -0.36399 -0.35025 -0.34687 -0.34365 -0.33372 -0.32335 -0.31863 -0.31157 -0.30268 -0.29840 -0.27429 -0.25408 -0.24242 -0.22093 -0.21823 -0.20785 -0.18457 -0.03454 -0.02626 -0.01805 0.01478 0.02959 0.03463 0.04710 0.05544 0.07743 0.08039 0.09740 0.10275 0.10803 0.11219 0.11685 0.12604 0.13151 0.14075 0.14579 0.16129 0.17086 0.17802 0.18751 0.20035 0.20645 0.21038 0.21803 0.23065 0.23343 0.24452 0.25256 0.26084 0.27394 0.27948 0.28314 0.28764 0.29090 0.30272 0.31047 0.32296 0.33567 0.34129 0.34642 0.35414 0.36216 0.36675 0.36846 0.37978 0.38873 0.39506 0.39767 0.40295 0.40891 0.41826 0.42680 0.44044 0.44927 0.48080 0.48961 0.49103 0.50027 0.50417 0.54421 0.55605 0.57524 0.58909 0.60516 0.62021 0.63311 0.64787 0.66356 0.66715 0.70968 0.73332 0.76000 0.76988 0.80949 0.80981 0.82460 0.84251 0.87766 0.89328 0.89478 0.91756 0.92347 0.94028 0.97261 0.99535 1.00700 1.00920 1.03215 1.03425 1.08396 1.09566 1.11448 1.13226 1.18012 1.19221 1.21085 1.22257 1.24010 1.27662 1.32821 1.35419 1.37698 1.44019 1.51007 1.65089 4.71685 4.74948 4.80822 6.31916 22.28489 22.43967 22.44717 22.54828 22.56282 22.57665 22.58394 22.63884 22.68056 22.77763 31.45887 31.48548 31.52838 41.52398 166.69624</array>
                        <matrix cols="186"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">0.74224 1.22732 0.95418 1.02656 1.02348 0.31434 1.82882 1.83024 1.83100 0.16610 0.16565 0.16458 0.54813 0.56710 0.58353 0.32563 0.30634 0.20319 1.13270 0.85908 0.95965 1.01593 1.18535 1.17634 0.95238 0.48712 0.49041 0.35808 1.15987 0.83026 0.86546 0.91558 0.89509 0.94410 1.05577 0.16389 0.23294 0.37164 1.15995 0.83018 0.87155 0.92104 0.95154 0.85625 1.06556 0.24343 0.07886 0.40604 1.15911 0.83121 0.79449 0.87840 0.93989 1.10185 1.08088 0.21657 0.43796 0.41060 1.17433 0.81430 0.75292 0.60447 0.84187 0.89963 0.88930 0.12244 0.15869 0.14869 1.17433 0.81434 0.75372 0.59454 0.78543 0.92573 0.92095 0.07137 0.17850 0.14838 1.17433 0.81431 0.75298 0.60617 0.89066 0.78659 0.95559 0.10452 0.11533 0.20416 1.17433 0.81430 0.75297 0.60361 0.89031 0.77564 0.96519 0.10580 0.10660 0.19523 1.17444 0.81413 0.76931 0.28980 0.81683 0.83247 0.90472 -0.11942 0.10020 -0.11554 1.17434 0.81415 0.74756 0.53619 0.90834 0.83708 0.88205 0.09788 0.24508 0.17874 1.17433 0.81413 0.74887 0.54563 0.93861 0.81842 0.87544 0.11420 0.21622 0.14062 1.17443 0.81417 0.75751 0.51288 0.91973 0.80114 0.87903 0.05447 0.17851 0.10351 1.17443 0.81413 0.75636 0.52871 0.91194 0.80134 0.88567 -0.03157 0.22047 0.15636 1.17439 0.81422 0.75196 0.52403 0.93004 0.81328 0.86887 0.14034 0.18543 0.06120 0.51389 0.23324 0.50716 0.21691 0.51131 0.24332 0.51331 0.23577 0.51387 0.23724 0.50681 0.21965 0.51063 0.22821 0.51333 0.23502 0.48416 0.16031 0.51525 0.26365 0.50722 0.19370 0.51628 0.26057 0.51617 0.25984 0.51593 0.25753</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">P O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.191585 -0.617052 -0.434592 -0.384400 -0.850947 -0.406638 -0.367279 -0.404648 -0.383978 0.533065 -0.421417 -0.386460 -0.195378 -0.217844 -0.263747 0.252868 0.275930 0.245371 0.250918 0.248890 0.273547 0.261159 0.251649 0.355534 0.221102 0.299080 0.223155 0.223994 0.226533</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">6.38351404e-01 2.82257266e-02 -6.03718075e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6225 0.0717 -1.5345</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2344</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7266 -87.9672 -101.1108</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8197 1.7180 1.4536</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.8749 2.6343 -10.5093 -1.8197 1.7180 1.4536</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.6738 6.9276 -16.4449 12.3551 0.4200 -0.8689 -33.4202 0.5201 -6.9245 -17.8663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3394.6057 -1061.6458 -531.6792 47.4044 8.7090 62.1608 2.9497 1.2293 35.4615 -777.9740 -718.3600 -246.2787 50.5946 2.1371 23.9606</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-969.1688429</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.572E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.455E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8548072,1.9585663,-7.8133735,-1.3529164,1.2772991,1.0807328</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N3O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6383514 0.0282257 -0.6037181</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.3283332"
                        y3="-0.15262709"
                        z3="0.15606839">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016455 -0.000035590 0.000042751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003870 0.000005324 -0.000031979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014242 0.000016402 0.000039318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000055915 -0.000018978 -0.000052130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002273 0.000015079 -0.000002472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001268 -0.000004696 -0.000019369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005380 -0.000013030 -0.000003561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031197 -0.000007635 0.000009355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020663 0.000042090 0.000000754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008763 -0.000004356 0.000007218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000121 -0.000002010 0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011087 0.000003710 0.000010555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003354 0.000004772 0.000005305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007846 0.000005013 -0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003137 0.000001142 -0.000003496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007047 -0.000002956 0.000010206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004101 -0.000000771 0.000003894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003889 -0.000002356 -0.000002308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002306 -0.000004482 0.000000289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002443 -0.000008674 -0.000008753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000011953 -0.000001939 -0.000007626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008450 0.000000334 -0.000002080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001384 -0.000004698 -0.000004689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006512 -0.000001297 0.000004508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002796 0.000002391 0.000003466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005927 -0.000000990 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001839 0.000002885 0.000002941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001423 0.000008254 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001624 0.000007064 0.000003284</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.28801141"
                        y3="0.24273036"
                        z3="1.71649516"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.39851722"
                        y3="-1.48254336"
                        z3="-0.35599588"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.86108418"
                        y3="1.16786627"
                        z3="-0.94336069"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.14498829"
                        y3="-0.77253162"
                        z3="-0.51827361"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.95619323"
                        y3="-2.3878031"
                        z3="0.72798117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.86796119"
                        y3="-1.41639714"
                        z3="0.00058739"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.5282938"
                        y3="2.37265925"
                        z3="-0.2911704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11900549"
                        y3="2.49234661"
                        z3="-0.83340441"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48062174"
                        y3="-0.41383103"
                        z3="-0.19644981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52432306"
                        y3="-0.83735898"
                        z3="-1.06407355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80113453"
                        y3="0.34103328"
                        z3="0.96580431"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86551699"
                        y3="-0.50987125"
                        z3="-0.77431156"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14696487"
                        y3="0.66928666"
                        z3="1.23412165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.18831811"
                        y3="0.25136867"
                        z3="0.37295441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.96045834"
                        y3="-3.44800928"
                        z3="0.46005867"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.69243907"
                        y3="-2.15142766"
                        z3="1.7664048"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.23272076"
                        y3="-0.55095658"
                        z3="0.56761043"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.53195078"
                        y3="-1.77168964"
                        z3="-0.79252468"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37178537"
                        y3="2.77061711"
                        z3="-0.8628266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6411569"
                        y3="2.35393211"
                        z3="0.80022523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.30501167"
                        y3="2.57957602"
                        z3="-0.10337764"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.93992684"
                        y3="2.97429784"
                        z3="-1.79889689"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.003536"
                        y3="-1.42332522"
                        z3="-1.29515414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28296792"
                        y3="-1.417477"
                        z3="-1.96371768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00618401"
                        y3="0.63073339"
                        z3="1.66156506"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65824749"
                        y3="-0.84662887"
                        z3="-1.45221584"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.38237149"
                        y3="1.24731028"
                        z3="2.13531643"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.22977497"
                        y3="0.50731996"
                        z3="0.59406028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.10026099999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000101414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N3OP)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.32833"
                        y3="-0.15263"
                        z3="0.15607"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.28801"
                        y3="0.24273"
                        z3="1.7165"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.39852"
                        y3="-1.48254"
                        z3="-0.3560"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.86108"
                        y3="1.16787"
                        z3="-0.94336"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.14499"
                        y3="-0.77253"
                        z3="-0.51827"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.95619"
                        y3="-2.3878"
                        z3="0.72798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.86796"
                        y3="-1.4164"
                        z3="0.00059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.52829"
                        y3="2.37266"
                        z3="-0.29117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.11901"
                        y3="2.49235"
                        z3="-0.8334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48062"
                        y3="-0.41383"
                        z3="-0.19645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.52432"
                        y3="-0.83736"
                        z3="-1.06407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.80114"
                        y3="0.34103"
                        z3="0.9658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.86552"
                        y3="-0.50987"
                        z3="-0.77431"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14697"
                        y3="0.66929"
                        z3="1.23412"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.18832"
                        y3="0.25137"
                        z3="0.37295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.96046"
                        y3="-3.44801"
                        z3="0.46006"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.69244"
                        y3="-2.15143"
                        z3="1.76641"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.23272"
                        y3="-0.55096"
                        z3="0.56761"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.53195"
                        y3="-1.77169"
                        z3="-0.79253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37179"
                        y3="2.77062"
                        z3="-0.86283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64116"
                        y3="2.35393"
                        z3="0.80023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.30501"
                        y3="2.57958"
                        z3="-0.10338"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.93993"
                        y3="2.9743"
                        z3="-1.7989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.00354"
                        y3="-1.42333"
                        z3="-1.29515"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.28297"
                        y3="-1.41748"
                        z3="-1.96372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.00618"
                        y3="0.63073"
                        z3="1.66157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65825"
                        y3="-0.84663"
                        z3="-1.45222"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.38237"
                        y3="1.24731"
                        z3="2.13532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.22978"
                        y3="0.50732"
                        z3="0.59406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 3 O 1 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.10026099999993</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/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/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-27906.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=000101414-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000101414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">31 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">30.9737634 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000161 0.000041 0.080219 0.026249</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">-6.649942e-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">1104.6977218352</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="1.328333"
                                 y3="-0.152627"
                                 z3="0.156068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.288011"
                                 y3="0.24273"
                                 z3="1.716495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.398517"
                                 y3="-1.482543"
                                 z3="-0.355996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.861084"
                                 y3="1.167866"
                                 z3="-0.943361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.144988"
                                 y3="-0.772532"
                                 z3="-0.518274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.956193"
                                 y3="-2.387803"
                                 z3="0.727981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.867961"
                                 y3="-1.416397"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.528294"
                                 y3="2.372659"
                                 z3="-0.29117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.119005"
                                 y3="2.492347"
                                 z3="-0.833404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.480622"
                                 y3="-0.413831"
                                 z3="-0.19645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.524323"
                                 y3="-0.837359"
                                 z3="-1.064074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.801135"
                                 y3="0.341033"
                                 z3="0.965804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.865517"
                                 y3="-0.509871"
                                 z3="-0.774312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146965"
                                 y3="0.669287"
                                 z3="1.234122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.188318"
                                 y3="0.251369"
                                 z3="0.372954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.960458"
                                 y3="-3.448009"
                                 z3="0.460059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.692439"
                                 y3="-2.151428"
                                 z3="1.766405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.232721"
                                 y3="-0.550957"
                                 z3="0.56761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.531951"
                                 y3="-1.77169"
                                 z3="-0.792525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.371785"
                                 y3="2.770617"
                                 z3="-0.862827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.641157"
                                 y3="2.353932"
                                 z3="0.800225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.305012"
                                 y3="2.579576"
                                 z3="-0.103378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.939927"
                                 y3="2.974298"
                                 z3="-1.798897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.003536"
                                 y3="-1.423325"
                                 z3="-1.295154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.282968"
                                 y3="-1.417477"
                                 z3="-1.963718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.006184"
                                 y3="0.630733"
                                 z3="1.661565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.658247"
                                 y3="-0.846629"
                                 z3="-1.452216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.382371"
                                 y3="1.24731"
                                 z3="2.135316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.229775"
                                 y3="0.50732"
                                 z3="0.59406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 3 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.10026099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.610238 0.000000 1.782184 2.916335 0.000000 1.798963 2.873869 2.767399 0.000000 1.734847 2.842259 2.645726 2.823149 0.000000 2.823654 3.267980 1.518389 4.078655 3.712085 0.000000 2.840950 3.514710 1.513536 3.405438 4.097260 1.517911 0.000000 2.831430 3.178934 3.857930 1.523827 4.134034 4.887102 4.029488 0.000000 2.831742 3.404603 4.202954 1.522177 3.515170 5.443257 4.850833 1.514740 0.000000 2.843013 3.428667 4.026825 3.771822 1.419914 4.943325 5.445301 4.883125 3.950904 0.000000 4.098849 4.840666 5.015176 4.823618 2.441994 5.970879 6.506157 6.035771 4.941051 1.421780 0.000000 3.270007 3.180570 4.765466 4.211937 2.487034 5.489561 6.013223 4.944840 4.048768 1.422457 2.456016 0.000000 5.288602 5.773160 6.352889 5.969702 3.738567 7.233204 7.824892 7.030165 5.819129 2.455783 1.410678 2.830850 0.000000 4.676113 4.481478 6.157209 5.483664 3.763190 6.844744 7.421649 6.118542 5.079046 2.448751 2.817689 1.411029 2.437322 0.000000 5.535674 5.638737 6.850125 6.258428 4.265112 7.624651 8.235516 7.074872 5.885997 2.845756 2.453418 2.461332 1.414180 1.414455 0.000000 3.689957 4.242318 2.201086 4.948183 4.214156 1.093543 2.272031 5.884835 6.352309 5.418527 6.262691 6.106176 7.533277 7.406208 8.049719 0.000000 2.906747 2.776131 2.244634 4.364825 3.895139 1.097162 2.245047 4.972718 5.549716 4.928132 6.078897 5.200532 7.221962 6.506796 7.420240 1.859972 0.000000 2.960321 3.259017 2.255040 3.295762 4.515814 2.242598 1.097065 3.491433 4.573813 5.765837 6.957159 6.112415 8.208770 7.509527 8.461413 3.165933 2.524101 0.000000 3.712730 4.569050 2.196749 3.974578 4.790333 2.274763 1.093683 4.630510 5.461857 6.192747 7.123041 6.903861 8.491760 8.308515 9.027414 2.616983 3.174292 1.851944 0.000000 3.709339 4.169560 4.392436 2.203977 5.004030 5.414119 4.303808 1.093910 2.270092 5.842142 6.915351 6.000489 7.946570 7.162882 8.064051 6.371070 5.621468 3.717555 4.688654 0.000000 2.901945 2.669781 4.014257 2.248412 4.390424 4.752738 4.044731 1.097375 2.237152 5.063885 6.351546 4.879871 7.281301 6.043894 7.158566 5.820669 4.608080 3.320477 4.809648 1.863648 0.000000 2.929067 3.120749 4.576832 2.262710 3.407531 5.691641 5.354738 2.240773 1.096873 3.486780 4.539110 3.254240 5.233369 4.165844 5.083056 6.610646 5.619457 5.067283 6.105363 3.165179 2.514953 0.000000 3.708154 4.465491 4.906412 2.200834 4.105578 6.261195 5.575816 2.271149 1.093857 4.461649 5.202857 4.700115 6.023413 5.587036 6.199208 7.101511 6.485040 5.373106 6.036541 2.613742 3.167724 1.853026 0.000000 2.344055 3.676121 2.579803 3.211672 1.023271 3.712585 4.082583 4.672006 4.099488 2.099527 2.598292 3.384709 4.002571 4.545042 4.806203 3.995670 4.143858 4.709224 4.576531 5.400819 5.064848 4.187929 4.525811 0.000000 4.374338 5.390004 4.950283 4.989819 2.660117 5.969555 6.456967 6.349078 5.304503 2.185017 1.097337 3.450597 2.177819 3.915004 3.446076 6.123012 6.261563 7.043627 6.923892 7.122382 6.790428 5.112234 5.449945 2.375463 0.000000 2.886199 2.327422 4.486477 3.910930 2.731759 5.067896 5.541379 4.397728 3.769205 2.183672 3.448064 1.095425 3.925590 2.183377 3.454043 5.814981 4.629387 5.480808 6.516528 5.488012 4.124854 2.938069 4.610254 3.737197 4.355229 0.000000 6.237576 6.825351 7.169659 6.842426 4.609473 8.068964 8.667843 7.959787 6.701368 3.444062 2.168956 3.926888 1.096075 3.434878 2.181210 8.274578 8.129859 9.122304 9.260166 8.826849 8.282414 6.179983 6.786695 4.692929 2.495887 5.021533 0.000000 5.297922 4.795525 6.861297 6.080985 4.647790 7.441239 8.013721 6.487696 5.534058 3.437029 3.913846 2.165503 3.433227 1.096210 2.178846 8.067465 6.970712 7.980043 8.962316 7.545061 6.268171 4.514806 6.094488 5.506082 5.011173 2.500174 4.345437 0.000000 6.605766 6.619018 7.940592 7.285620 5.360072 8.683878 9.317816 8.028123 6.803308 3.940758 3.446308 3.452741 2.183648 2.184951 1.095003 9.096290 8.438294 9.521527 10.119674 9.012872 8.087277 5.951011 7.062397 5.883034 4.350947 4.358155 2.519339 2.517133 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N3OP</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="1.122703"
                                 y3="-0.067276"
                                 z3="0.117487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.058517"
                                 y3="0.194527"
                                 z3="1.705002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.272313"
                                 y3="-1.28241"
                                 z3="-0.497353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.57328"
                                 y3="1.369666"
                                 z3="-0.866611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.30997"
                                 y3="-0.718196"
                                 z3="-0.612889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.88465"
                                 y3="-2.238398"
                                 z3="0.510929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.735005"
                                 y3="-1.156284"
                                 z3="-0.129366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.165494"
                                 y3="2.554938"
                                 z3="-0.113976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.751414"
                                 y3="2.632686"
                                 z3="-0.65135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.665021"
                                 y3="-0.469628"
                                 z3="-0.269079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.680959"
                                 y3="-0.882976"
                                 z3="-1.173774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.030989"
                                 y3="0.165568"
                                 z3="0.949927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.039652"
                                 y3="-0.663146"
                                 z3="-0.86452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.394361"
                                 y3="0.38765"
                                 z3="1.237851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.408298"
                                 y3="-0.020508"
                                 z3="0.340064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.953857"
                                 y3="-3.270578"
                                 z3="0.156454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.607099"
                                 y3="-2.105238"
                                 z3="1.564019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.046128"
                                 y3="-0.320011"
                                 z3="0.508914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.419377"
                                 y3="-1.40355"
                                 z3="-0.945844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.982889"
                                 y3="3.049596"
                                 z3="-0.646722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.279503"
                                 y3="2.452987"
                                 z3="0.972689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.066256"
                                 y3="2.609356"
                                 z3="0.079406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.542938"
                                 y3="3.180952"
                                 z3="-1.57464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.129033"
                                 y3="-1.292674"
                                 z3="-1.440125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.404664"
                                 y3="-1.3709"
                                 z3="-2.117035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.255161"
                                 y3="0.444802"
                                 z3="1.67109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.810375"
                                 y3="-0.990529"
                                 z3="-1.57176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.664589"
                                 y3="0.873725"
                                 z3="2.182512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.463445"
                                 y3="0.152159"
                                 z3="0.576456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 3 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">209.10026099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9607618 0.3305590 0.2900599</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= 7503 NPrTT= 37484 LenC2= 6879 LenP2D= 22317.</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= 186 RedAO= T EigKep= 9.04D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 182 182 182 182 MxSgAt= 29 MxSgA2= 29.</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">-968.757291731105</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.348671686638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.408620044468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.867897183612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.519225496974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.124622905692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256725722080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.158936133114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034313227422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.167132171632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008196038518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168391810990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001259639358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168596016433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204205443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168645269979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049253546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168656845699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011575720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168659865263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003019564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818119048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158253785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818252112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818268323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818431816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818463584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818464074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818464090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.168818464088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-969.168818464</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">9.650404236877e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.482840394870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.443933430883e+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=154626580.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124936 IEndB=      124936 NGot=   402653184 MDV=   251296113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296113 LenY=   251261076</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=  17391 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652704 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=154510289.</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= 17391 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 3.23D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 6.12D+01 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 3.65D-01 7.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 8.21D-05 8.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 1.82D-08 1.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.61D-12 1.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 3.87D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 417 with 90 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 152.47 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">205.635 -3.717 127.798 -1.161 11.339 123.992</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.432 -7.750 208.044 -5.963 45.327 274.334</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">PT1465.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T00:14:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-76.48389 -18.73422 -14.02708 -14.02335 -14.02236 -9.95259 -9.94870 -9.94561 -9.94396 -9.94194 -9.90330 -9.90202 -9.90076 -9.89502 -9.89370 -6.45509 -4.67148 -4.67121 -4.67044 -0.91693 -0.88756 -0.86566 -0.84189 -0.76070 -0.68347 -0.67051 -0.64301 -0.60126 -0.57261 -0.56793 -0.55433 -0.54787 -0.51361 -0.48251 -0.47327 -0.47030 -0.44420 -0.43403 -0.42682 -0.39043 -0.38288 -0.37081 -0.36399 -0.35025 -0.34687 -0.34365 -0.33372 -0.32335 -0.31863 -0.31157 -0.30268 -0.29839 -0.27428 -0.25408 -0.24241 -0.22092 -0.21822 -0.20785 -0.18457</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.03454 -0.02626 -0.01804 0.01479 0.02959 0.03463 0.04711 0.05543 0.07743 0.08039 0.09740 0.10274 0.10805 0.11220 0.11686 0.12604 0.13151 0.14075 0.14580 0.16129 0.17086 0.17802 0.18751 0.20035 0.20645 0.21038 0.21804 0.23065 0.23342 0.24453 0.25257 0.26085 0.27394 0.27948 0.28313 0.28764 0.29098 0.30272 0.31048 0.32297 0.33567 0.34130 0.34642 0.35416 0.36218 0.36676 0.36846 0.37980 0.38875 0.39510 0.39766 0.40296 0.40892 0.41828 0.42681 0.44046 0.44927 0.48080 0.48961 0.49103 0.50029 0.50417 0.54421 0.55605 0.57525 0.58910 0.60516 0.62021 0.63312 0.64786 0.66353 0.66719 0.70968 0.73336 0.76002 0.76989 0.80950 0.80981 0.82461 0.84252 0.87770 0.89328 0.89478 0.91756 0.92347 0.94029 0.97262 0.99535 1.00700 1.00921 1.03217 1.03426 1.08396 1.09566 1.11448 1.13230 1.18013 1.19221 1.21086 1.22257 1.24010 1.27664 1.32821 1.35420 1.37698 1.44020 1.51008 1.65091 4.71685 4.74949 4.80822 6.31915 22.28490 22.43967 22.44717 22.54829 22.56283 22.57665 22.58393 22.63884 22.68057 22.77764 31.45886 31.48547 31.52838 41.52400 166.69624</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">P O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">1.191898 -0.617136 -0.434636 -0.384523 -0.850967 -0.406643 -0.367278 -0.404580 -0.384004 0.533014 -0.421361 -0.386428 -0.195349 -0.217802 -0.263781 0.252869 0.275915 0.245367 0.250897 0.248860 0.273528 0.261174 0.251655 0.355529 0.221049 0.299066 0.223141 0.223977 0.226549</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">P O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.191898 -0.617136 -0.434636 -0.384523 -0.495438 0.122141 0.128986 0.117807 0.128825 0.533014 -0.200312 -0.087362 0.027793 0.006175 -0.037232</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">6.35387004e-01 1.17070120e-01 -5.96178248e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05634762e+02 -3.71716396e+00 1.27798012e+02 -1.16071247e+00 1.13391972e+01 1.23991556e+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">-9.4776 -5.8333 0.0019 0.0024 0.0025 7.4177 24.5965 39.5266 45.2104</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">24.4276 39.4349 45.1178 61.2276 90.0054 120.4030 144.3390 171.1638 182.6572 225.3321 257.8753 268.3782 315.6151 336.7927 385.8074 407.1370 445.4672 497.2369 528.0097 542.5160 587.6843 613.9394 630.1497 698.0269 755.5796 766.6500 780.0009 799.2582 807.4852 813.0356 836.4709 876.0092 885.9368 894.5520 905.7912 966.6457 981.7686 989.4390 992.6695 997.7363 1002.4511 1030.1630 1071.9047 1079.3872 1087.2171 1112.5820 1114.2118 1120.0030 1121.5517 1152.0172 1155.1761 1170.4164 1192.8674 1232.3835 1241.3382 1251.4518 1316.4439 1361.2413 1401.8262 1450.3600 1453.3070 1464.1806 1466.8234 1468.0142 1489.1111 1593.0791 1617.2010 3075.5271 3077.5486 3082.9608 3084.1134 3115.2852 3126.2528 3138.5512 3147.0904 3165.3339 3184.7752 3185.8279 3201.1531 3203.1178 3539.7823</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.3768 3.7649 3.3653 3.0981 4.4970 2.9114 4.2698 5.3015 4.5913 4.3008 4.6411 5.2272 3.8037 4.5037 5.2254 2.9595 5.7172 1.9417 3.7923 2.6908 5.0218 6.5509 5.2214 1.9210 3.6591 2.1775 8.2193 3.3508 1.3507 1.1488 1.2697 4.1713 4.8741 4.7212 1.4723 1.3754 4.1845 1.4107 1.0837 1.0640 9.2404 2.1845 1.2608 1.2614 1.5703 1.3312 1.3129 1.2805 1.3400 1.3965 1.3867 1.0498 1.1175 3.2622 2.8092 2.0864 1.7425 1.8786 3.0481 1.0806 1.0753 1.9267 1.2171 1.1838 2.4811 5.9509 6.0200 1.0499 1.0491 1.0597 1.0612 1.0870 1.0867 1.0923 1.0961 1.1013 1.1180 1.1177 1.1176 1.1175 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0015 0.0034 0.0040 0.0068 0.0215 0.0249 0.0524 0.0915 0.0903 0.1287 0.1818 0.2218 0.2232 0.3010 0.4583 0.2890 0.6684 0.2829 0.6229 0.4666 1.0219 1.4548 1.2216 0.5515 1.2308 0.7540 2.9463 1.2611 0.5189 0.4474 0.5234 1.8860 2.2540 2.2260 0.7117 0.7572 2.3763 0.8137 0.6292 0.6241 5.4710 1.3659 0.8535 0.8659 1.0936 0.9709 0.9604 0.9464 0.9931 1.0920 1.0902 0.8473 0.9369 2.9191 2.5505 1.9252 1.7792 2.0510 3.5291 1.3393 1.3381 2.4336 1.5429 1.5032 3.2415 8.8983 9.2764 5.8511 5.8542 5.9340 5.9471 6.2154 6.2576 6.3393 6.3963 6.5012 6.6811 6.6838 6.7477 6.7552 7.9389</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.7892 0.8648 2.3838 0.6991 1.3963 1.3659 2.8564 23.7503 16.8659 4.1114 1.2011 0.4968 0.7741 1.1172 6.5326 0.2710 29.3660 39.0140 34.4683 26.8397 56.7929 9.6519 111.5045 41.0600 19.6808 92.0464 9.3303 20.9516 16.8800 25.7807 0.9070 102.1548 116.2376 241.8686 28.5353 0.1610 3.7802 5.0401 1.9427 3.4781 54.7293 24.4314 3.1611 9.9745 14.8202 3.9177 8.9550 15.4478 3.9834 0.0507 0.3901 0.9597 2.6588 52.0764 88.0809 6.2889 105.1799 82.2500 38.2017 7.0736 7.1614 12.3685 1.2771 5.0485 185.1586 6.0737 151.2768 11.1050 15.9673 31.8078 17.9647 11.7698 2.3666 21.3941 13.0696 30.6964 1.1391 1.9866 10.9125 12.7687 38.1030</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">15 8 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</array>
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                        <array dataType="xsd:double" id="a1.54" size="3">0.000017263 -0.000108784 0.000028275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000002324 0.000007735 0.000001834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000003409 0.000001878 -0.000010353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000003607 -0.000002170 0.000007691</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.288011"
                        y3="0.24273"
                        z3="1.716495"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.398517"
                        y3="-1.482543"
                        z3="-0.355996"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.861084"
                        y3="1.167866"
                        z3="-0.943361"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.144988"
                        y3="-0.772532"
                        z3="-0.518274"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.956193"
                        y3="-2.387803"
                        z3="0.727981"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.867961"
                        y3="-1.416397"
                        z3="0.000587"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.528294"
                        y3="2.372659"
                        z3="-0.29117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.119005"
                        y3="2.492347"
                        z3="-0.833404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.480622"
                        y3="-0.413831"
                        z3="-0.19645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.524323"
                        y3="-0.837359"
                        z3="-1.064074"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.801135"
                        y3="0.341033"
                        z3="0.965804"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.865517"
                        y3="-0.509871"
                        z3="-0.774312"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.146965"
                        y3="0.669287"
                        z3="1.234122"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.188318"
                        y3="0.251369"
                        z3="0.372954"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.960458"
                        y3="-3.448009"
                        z3="0.460059"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.692439"
                        y3="-2.151428"
                        z3="1.766405"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.232721"
                        y3="-0.550957"
                        z3="0.56761"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.531951"
                        y3="-1.77169"
                        z3="-0.792525"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.371785"
                        y3="2.770617"
                        z3="-0.862827"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.641157"
                        y3="2.353932"
                        z3="0.800225"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.305012"
                        y3="2.579576"
                        z3="-0.103378"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.939927"
                        y3="2.974298"
                        z3="-1.798897"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.003536"
                        y3="-1.423325"
                        z3="-1.295154"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.282968"
                        y3="-1.417477"
                        z3="-1.963718"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.006184"
                        y3="0.630733"
                        z3="1.661565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.658247"
                        y3="-0.846629"
                        z3="-1.452216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.382371"
                        y3="1.24731"
                        z3="2.135316"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.229775"
                        y3="0.50732"
                        z3="0.59406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">209.10026099999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N3OP/c14-15(12-6-7-12,13-8-9-13)11-10-4-2-1-3-5-10/h1-5,11H,6-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,7,8,9,10,5,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,14.1,15.4/rA:29P4O1NNNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s3s6;s4;s4s8;s5;s10;s10;s11;s12;s13s14;s6;s6;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
