<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-HAMILTON19</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">LAMSABHI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Optimization 20H2O/ CONF44 water</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">100</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">100</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">680</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H40O20)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H40O20)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="-0.73543" y3="-2.48704" z3="-1.50904"/>
                  <atom elementType="H" id="a2" x3="0.09552" y3="-2.51518" z3="-2.03357"/>
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                  <atom elementType="H" id="a5" x3="2.40348" y3="0.62091" z3="2.02931"/>
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                  <atom elementType="O" id="a13" x3="3.05011" y3="1.29233" z3="1.76072"/>
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                  <atom elementType="H" id="a20" x3="-0.51174" y3="-1.61634" z3="2.85679"/>
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                  <atom elementType="H" id="a41" x3="-2.40096" y3="-0.65176" z3="3.03357"/>
                  <atom elementType="H" id="a42" x3="-2.09987" y3="0.8383" z3="3.22711"/>
                  <atom elementType="O" id="a43" x3="-2.64415" y3="0.87969" z3="0.38214"/>
                  <atom elementType="H" id="a44" x3="-2.50865" y3="1.85751" z3="0.42108"/>
                  <atom elementType="H" id="a45" x3="-2.83309" y3="0.60678" z3="1.30908"/>
                  <atom elementType="O" id="a46" x3="3.44185" y3="0.66234" z3="-0.90347"/>
                  <atom elementType="H" id="a47" x3="2.58507" y3="0.93283" z3="-1.31757"/>
                  <atom elementType="H" id="a48" x3="4.12997" y3="1.13437" z3="-1.38308"/>
                  <atom elementType="O" id="a49" x3="0.17525" y3="3.62968" z3="-0.77894"/>
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                  <atom elementType="H" id="a51" x3="0.49187" y3="4.38478" z3="-1.28409"/>
                  <atom elementType="O" id="a52" x3="3.38034" y3="-2.10714" z3="-1.09111"/>
                  <atom elementType="H" id="a53" x3="3.46018" y3="-1.13668" z3="-1.0088"/>
                  <atom elementType="H" id="a54" x3="2.95346" y3="-2.40276" z3="-0.25735"/>
                  <atom elementType="O" id="a55" x3="1.55397" y3="-2.35476" z3="-2.97105"/>
                  <atom elementType="H" id="a56" x3="1.74945" y3="-3.15553" z3="-3.46766"/>
                  <atom elementType="H" id="a57" x3="2.26891" y3="-2.27782" z3="-2.28036"/>
                  <atom elementType="O" id="a58" x3="0.7428" y3="-0.40823" z3="2.46735"/>
                  <atom elementType="H" id="a59" x3="0.44129" y3="-0.3557" z3="1.5295"/>
                  <atom elementType="H" id="a60" x3="0.34812" y3="0.38519" z3="2.88543"/>
               </atomArray>
               <bondArray/>
               <formula concise="H40O20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.988</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=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7354,-2.487,-1.509;.0955,-2.5152,-2.0336;-1.3823,-2.0423,-2.0967;-.5819,-.2782,-3.8455;2.4035,.6209,2.0293;-.5701,-3.4722,.0733;-2.2325,-.9646,-3.237;-2.898,-.4011,-2.7698;1.0144,1.3087,-1.8092;.7842,.9185,-2.6857;-2.7267,-1.4459,-3.9078;.5367,.7362,-1.1562;3.0501,1.2923,1.7607;3.2272,1.0978,.819;.3418,-.0558,-4.0601;.8369,-.8533,-3.797;-.3264,-3.9204,.9011;-.7494,-3.3902,1.6006;-1.3075,-2.1867,2.9381;-.5117,-1.6163,2.8568;-1.2338,-2.5986,3.8053;-.2394,-.2334,-.0406;-.4042,-1.0857,-.5063;-1.1299,.1734,.1006;-4.0218,.5322,-1.9146;-3.961,1.4062,-2.3131;-3.5997,.6351,-1.0327;2.2224,-2.9448,1.2547;1.3267,-3.32,1.1029;2.058,-2.1358,1.7505;-2.2382,3.5454,.4762;-1.9784,3.6766,1.394;-1.4004,3.6285,-.0261;-.4663,1.9545,3.3608;.0915,2.5236,2.7708;-.2042,2.1817,4.2583;1.2146,3.3557,1.8182;.8761,3.4643,.9099;1.9106,2.6674,1.7522;-2.8241,.2257,3.0249;-2.401,-.6518,3.0336;-2.0999,.8383,3.2271;-2.6441,.8797,.3821;-2.5086,1.8575,.4211;-2.8331,.6068,1.3091;3.4419,.6623,-.9035;2.5851,.9328,-1.3176;4.13,1.1344,-1.3831;.1752,3.6297,-.7789;.4637,2.8236,-1.2691;.4919,4.3848,-1.2841;3.3803,-2.1071,-1.0911;3.4602,-1.1367,-1.0088;2.9535,-2.4028,-.2574;1.554,-2.3548,-2.971;1.7494,-3.1555,-3.4677;2.2689,-2.2778,-2.2804;.7428,-.4082,2.4674;.4413,-.3557,1.5295;.3481,.3852,2.8854;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6067425/Gau-2378971.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6067425/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/20H2O/water/CONF44/opt-b3l</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3</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=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</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">Optimization 20H2O/ CONF44 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="60">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="60">16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="60">15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="60">0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="60">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
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                        <array dataType="xsd:double" dictRef="cc:dihed" size="185">-25.6421 -148.9343 89.0713 156.9994 33.7072 -88.2872 74.3067 -48.9856 -170.9799 138.0973 38.7828 -51.4604 -150.7749 39.9533 -59.3612 37.7087 147.8767 -94.8321 -67.6745 42.4935 159.7847 148.8376 -100.9944 16.2968 25.9639 -97.4726 147.7515 -159.3851 77.1784 -37.5975 -71.5969 164.9666 50.1907 -73.568 24.5067 40.1962 138.2708 172.6095 -89.3158 139.8735 30.9963 35.8281 -73.049 -97.7482 153.3746 39.2079 -65.2461 140.2461 35.7921 -68.6184 -173.0723 21.5102 -90.5495 152.4943 -94.1857 153.7546 36.7984 150.1646 38.1049 -78.8513 -162.8163 74.0189 -52.2796 -55.1052 -178.27 55.4315 46.2273 -76.9375 156.7641 81.6627 172.8299 -65.0424 -31.0089 60.1584 -177.7139 -131.2237 -40.0564 82.0713 18.1027 -95.0248 124.4897 11.3623 70.6518 -173.2513 -39.3223 -29.2219 86.875 -139.1961 -20.7724 92.7372 -123.9585 80.9121 -165.5783 -22.2741 -81.7756 171.6528 9.2653 19.093 -87.4787 110.1338 88.3132 -23.2673 -17.8663 -129.4468 -109.2915 -13.8401 -16.7653 78.6861 88.2143 -176.3343 56.6399 160.3853 170.1988 -86.0559 -79.8835 23.8619 71.1557 -40.7582 -151.0145 -40.7976 -152.7115 97.0322 -163.6999 84.3862 -25.8701 -176.3571 83.6519 -48.2958 -148.2868 66.8387 -33.1524 4.762 117.0851 -117.7435 -102.232 10.0911 135.2625 114.2929 5.2057 2.1482 -106.939 -84.8041 161.6268 23.4197 22.593 -90.9761 130.8168 13.3871 118.5417 -103.8841 -90.8676 14.2869 151.8612 -160.1865 90.4047 90.0316 -19.3772 -157.3872 -64.2222 94.5974 -172.2376 29.5904 -89.0171 153.147 135.5368 16.9293 -100.9066 -36.2028 88.1671 -145.5366 68.1467 -167.4834 -41.1871 18.6795 129.0965 -90.2642 20.1529 153.2897 -96.2933 -94.2808 2.1999 147.9511 15.6957 112.1763 -102.0724</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <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>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">700</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">680</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1040</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">700</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2396.6326204454</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   680 RedAO= T EigKep=  5.24D-05  NBF=   680</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   680 1.00D-06 EigRej= -1.00D+00 NBFU=   680</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 44 out of a maximum of 360</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="174">0.00074 0.00164 0.00214 0.00253 0.00269 0.00324 0.00336 0.00342 0.00346 0.00362 0.00369 0.00404 0.00435 0.00469 0.00490 0.00516 0.00548 0.00588 0.00630 0.00650 0.00696 0.00742 0.00859 0.00883 0.00933 0.01023 0.01118 0.01186 0.01256 0.01372 0.01518 0.01597 0.01718 0.01856 0.01977 0.02008 0.02224 0.02294 0.02362 0.02649 0.02731 0.02786 0.02871 0.02950 0.02995 0.03065 0.03135 0.03262 0.03328 0.03427 0.03564 0.03629 0.03666 0.03758 0.03819 0.03926 0.03941 0.04043 0.04187 0.04248 0.04287 0.04396 0.04467 0.04549 0.04575 0.04643 0.04703 0.04755 0.04871 0.04897 0.04953 0.05009 0.05025 0.05096 0.05156 0.05204 0.05307 0.05371 0.05443 0.05483 0.05564 0.05628 0.05644 0.05710 0.05759 0.05824 0.05877 0.05926 0.05983 0.05992 0.06156 0.06227 0.06263 0.06317 0.06342 0.06414 0.06426 0.06478 0.06557 0.06575 0.06714 0.06719 0.06787 0.06918 0.06931 0.06998 0.07021 0.07053 0.07116 0.07151 0.07272 0.07380 0.07442 0.07502 0.07596 0.07776 0.07892 0.07957 0.08051 0.08217 0.08378 0.08443 0.08622 0.09059 0.09601 0.09686 0.09964 0.10091 0.10472 0.10666 0.10806 0.11146 0.12836 0.20146 0.36298 0.39223 0.40439 0.41307 0.41833 0.44076 0.44734 0.45484 0.46150 0.46407 0.46928 0.47638 0.48281 0.48588 0.48600 0.48846 0.49276 0.49579 0.49899 0.50150 0.50284 0.50467 0.50662 0.51006 0.51054 0.51220 0.51377 0.51741 0.53227 0.54068 0.54452 0.54850 0.54939 0.54964 0.54994 0.55009 0.55024 0.55131 0.55281 0.61283</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-9.00519494e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="399">1.85587 1.85469 3.45792 3.39063 3.37633 3.39720 3.51012 1.84759 1.84672 1.84592 1.86767 1.82383 3.27794 1.86006 1.86969 3.26127 3.30422 3.40243 3.24247 1.85207 3.41414 3.40795 1.84786 3.49196 1.84738 3.43140 3.53176 1.86008 1.82476 3.55520 3.40652 1.85919 1.86447 3.23630 3.30638 1.82386 1.86108 3.29603 1.85841 1.83400 3.38235 1.82734 1.85421 3.35390 3.37588 1.87338 1.82432 3.49875 3.26880 1.84842 1.85796 3.47583 1.84679 1.84446 3.38533 1.86165 1.86029 1.86928 1.82341 3.39618 1.86283 1.82320 1.85184 1.85842 3.21823 1.82330 1.87617 1.87068 1.85290 1.83282 1.96502 1.78002 2.48034 1.68117 1.40779 1.45607 1.90196 2.00739 2.17293 2.04441 1.84960 1.80796 1.97297 2.25943 1.75004 1.74736 1.84297 1.83601 1.66576 1.78204 1.81611 1.81886 1.68983 1.84325 1.78069 1.67128 1.62928 1.94644 2.31309 1.84520 1.54919 1.97929 1.82666 1.85245 2.00782 1.85695 2.05344 1.85240 1.94455 1.89387 1.83638 1.81086 1.90767 1.87681 1.82696 1.73069 1.80840 1.84514 1.61989 2.01123 1.93139 1.74367 1.83813 1.82198 1.81802 1.65740 1.75998 1.81788 1.71850 2.02962 2.24356 1.81852 1.85723 2.08813 1.66324 1.86105 1.83928 2.12704 1.41247 2.04235 2.13538 1.89665 2.07676 1.86331 1.84175 1.80703 1.88635 1.43826 2.03157 1.81671 2.13732 2.12230 1.85628 1.61123 1.73462 1.82310 3.06350 2.96171 3.02697 3.04115 3.09504 2.92132 3.10488 3.11484 3.02698 3.15636 2.95009 3.03681 3.24500 3.06054 3.16204 3.08447 3.07073 3.09917 3.07291 3.05843 3.04206 2.92467 2.99280 2.91333 3.04592 3.14485 3.09920 3.15850 2.95431 3.04717 3.10625 3.12838 3.29775 3.18997 3.20178 3.13393 3.08635 3.22194 3.36120 2.92402 3.14837 3.13126 3.10480 3.02872 3.18666 3.23327 3.07566 3.01136 3.31514 3.05555 3.26128 3.24828 3.21972 3.14055 3.16741 3.08209 3.13289 3.04398 -0.46499 -2.61602 1.55223 2.64995 0.49891 -1.61602 1.32567 -0.82536 -2.94029 2.40160 0.68771 -0.85248 -2.56637 0.66604 -1.04786 0.65203 2.58248 -1.59118 -1.20375 0.72671 2.83624 2.60159 -1.75114 0.35839 0.45246 -1.67734 2.55455 -2.72108 1.43230 -0.61899 -1.26724 2.88615 0.83486 -1.33106 0.40890 0.53821 2.27817 2.96767 -1.57556 2.70422 0.68844 1.07209 -0.94369 -1.42162 2.84578 0.67481 -1.16312 2.48192 0.64399 -1.27130 -3.10922 0.38140 -1.57357 2.65962 -1.65506 2.67316 0.62317 2.73531 0.78034 -1.26965 -2.67804 1.35029 -0.96753 -0.78857 -3.04342 0.92194 1.00050 -1.25435 2.71102 1.55670 3.03264 -0.99920 -0.45671 1.01922 -3.01261 -2.23957 -0.76363 1.48772 0.37271 -1.60497 2.22907 0.25139 1.03730 3.13361 -0.84150 -0.67906 1.41725 -2.55786 -0.34733 1.66449 -2.10165 1.48749 -2.78388 -0.26683 -1.45371 2.96574 0.08332 0.32796 -1.53577 1.86500 1.51038 -0.46570 -0.35423 -2.33031 -1.78733 -0.09718 -0.20903 1.48112 1.62786 -2.96518 0.96210 2.78040 2.96824 -1.49664 -1.35497 0.46333 1.37724 -0.73765 -2.59495 -0.58891 -2.70380 1.72208 -2.79024 1.37806 -0.47925 -3.06734 1.46805 -0.89669 -2.64449 1.17396 -0.57384 -0.08780 1.84827 -1.98747 -2.15555 -0.21949 2.22797 2.04551 0.11462 0.08689 -1.84400 -1.35648 2.99159 0.40775 0.50963 -1.42549 2.27385 -0.01406 1.83700 -2.08043 -1.80248 0.04858 2.41434 -2.65419 1.71418 1.60424 -0.31057 -2.91707 -1.27950 1.47207 3.10964 0.44036 -1.56996 2.56123 2.29537 0.28504 -1.86695 -0.63653 1.29141 -2.46675 1.19419 3.12213 -0.63603 0.37459 2.33088 -1.51703 0.43926 2.66258 -1.66432 -1.67581 -0.13762 2.44885 0.25982 1.79801 -1.89871</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">0.000011 0.000003 0.001327 0.000281</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.327663e-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="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
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                     </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="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0705811794</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-2.346891" y3="0.990756" z3="1.580758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.011889" y3="0.759036" z3="0.894839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.158211" y3="1.941027" z3="1.42927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a4" x3="-2.346717" y3="2.958899" z3="-0.966395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="0.760499" y3="-2.920434" z3="-1.079842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-2.101916" y3="-0.417539" z3="2.788416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-1.801666" y3="3.549097" z3="0.742587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.870362" y3="3.822504" z3="0.933819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="-0.615193" y3="0.810471" z3="-2.230843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-1.336665" y3="1.480318" z3="-2.165049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-2.355977" y3="4.243844" z3="1.111173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-0.416986" y3="0.574597" z3="-1.288773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="0.803156" y3="-3.041972" z3="-2.04134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="0.017857" y3="-2.569675" z3="-2.382205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a15" x3="-2.684107" y3="2.507329" z3="-1.760746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-3.256527" y3="1.805469" z3="-1.399989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a17" x3="-1.988531" y3="-1.249423" z3="3.278961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-1.029386" y3="-1.310808" z3="3.438873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a19" x3="0.837423" y3="-1.561803" z3="3.46197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="0.869768" y3="-1.93725" z3="2.554703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="1.065618" y3="-2.293374" z3="4.044868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="-0.087994" y3="0.145707" z3="0.290675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-0.89541" y3="0.388463" z3="0.800087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="0.620924" y3="0.763232" z3="0.598319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a25" x3="0.730959" y3="4.235202" z3="1.295703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.057303" y3="4.656808" z3="0.494328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="1.185561" y3="3.363697" z3="1.316686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a28" x3="-2.085705" y3="-3.057489" z3="1.206508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-2.09073" y3="-2.410553" z3="1.946564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.162158" y3="-3.099858" z3="0.937017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a31" x3="3.584352" y3="2.03078" z3="-0.934869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="4.143156" y3="1.25488" z3="-0.821968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.006529" y3="1.803835" z3="-1.693508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="3.603865" y3="-1.520424" z3="0.240002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="3.411511" y3="-1.38423" z3="-0.723065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.214716" y3="-2.2629" z3="0.276737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a37" x3="2.955938" y3="-1.33922" z3="-2.351422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="2.597141" y3="-0.461539" z3="-2.580253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="2.176502" y3="-1.933992" z3="-2.316718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a40" x3="3.123835" y3="-0.024901" z3="2.72873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="2.366723" y3="-0.52126" z3="3.088482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="3.388441" y3="-0.533395" z3="1.946401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a43" x3="1.861796" y3="1.788404" z3="1.12759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="2.501589" y3="1.883682" z3="0.380866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="2.323242" y3="1.230844" z3="1.795113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a46" x3="-1.430839" y3="-1.646801" z3="-2.884568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-1.172587" y3="-0.706021" z3="-2.720394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-1.671263" y3="-1.698272" z3="-3.815096">
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                           </atom>
                           <atom elementType="O" id="a49" x3="1.932761" y3="1.212347" z3="-2.937229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="0.966941" y3="1.164679" z3="-2.74207">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H" id="a51" x3="2.013084" y3="1.500949" z3="-3.851478">
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                           </atom>
                           <atom elementType="O" id="a52" x3="-3.415148" y3="-2.089733" z3="-0.993721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="-2.732021" y3="-1.986564" z3="-1.684831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="-2.935274" y3="-2.422513" z3="-0.203946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a55" x3="-4.046214" y3="0.410235" z3="-0.461695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="-4.976592" y3="0.433234" z3="-0.216888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="-3.840888" y3="-0.542119" z3="-0.673804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a58" x3="0.969624" y3="-2.283377" z3="0.806767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="0.540005" y3="-1.423923" z3="0.583176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="1.923082" y3="-2.115254" z3="0.655984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H40O20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.988</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3469,.9908,1.5808;-3.0119,.759,.8948;-2.1582,1.941,1.4293;-2.3467,2.9589,-.9664;.7605,-2.9204,-1.0798;-2.1019,-.4175,2.7884;-1.8017,3.5491,.7426;-.8704,3.8225,.9338;-.6152,.8105,-2.2308;-1.3367,1.4803,-2.165;-2.356,4.2438,1.1112;-.417,.5746,-1.2888;.8032,-3.042,-2.0413;.0179,-2.5697,-2.3822;-2.6841,2.5073,-1.7607;-3.2565,1.8055,-1.4;-1.9885,-1.2494,3.279;-1.0294,-1.3108,3.4389;.8374,-1.5618,3.462;.8698,-1.9372,2.5547;1.0656,-2.2934,4.0449;-.088,.1457,.2907;-.8954,.3885,.8001;.6209,.7632,.5983;.731,4.2352,1.2957;1.0573,4.6568,.4943;1.1856,3.3637,1.3167;-2.0857,-3.0575,1.2065;-2.0907,-2.4106,1.9466;-1.1622,-3.0999,.937;3.5844,2.0308,-.9349;4.1432,1.2549,-.822;3.0065,1.8038,-1.6935;3.6039,-1.5204,.24;3.4115,-1.3842,-.7231;4.2147,-2.2629,.2767;2.9559,-1.3392,-2.3514;2.5971,-.4615,-2.5803;2.1765,-1.934,-2.3167;3.1238,-.0249,2.7287;2.3667,-.5213,3.0885;3.3884,-.5334,1.9464;1.8618,1.7884,1.1276;2.5016,1.8837,.3809;2.3232,1.2308,1.7951;-1.4308,-1.6468,-2.8846;-1.1726,-.706,-2.7204;-1.6713,-1.6983,-3.8151;1.9328,1.2123,-2.9372;.9669,1.1647,-2.7421;2.0131,1.5009,-3.8515;-3.4151,-2.0897,-.9937;-2.732,-1.9866,-1.6848;-2.9353,-2.4225,-.2039;-4.0462,.4102,-.4617;-4.9766,.4332,-.2169;-3.8409,-.5421,-.6738;.9696,-2.2834,.8068;.54,-1.4239,.5832;1.9231,-2.1153,.656;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1735176 0.1520542 0.1434684</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-19.12914 -19.12837 -19.12670 -19.12551 -19.12457 -19.12378 -19.12322 -19.12314 -19.11972 -19.11901 -19.11609 -19.11602 -19.11601 -19.11553 -19.11553 -19.11511 -19.11456 -19.11356 -19.11237 -19.11161 -1.03258 -1.02615 -1.02533 -1.02497 -1.01927 -1.01765 -1.01694 -1.01616 -1.01389 -1.01039 -1.00856 -1.00746 -1.00467 -1.00402 -0.99774 -0.99399 -0.99233 -0.99072 -0.98981 -0.98507 -0.54621 -0.54088 -0.54028 -0.53784 -0.53718 -0.53639 -0.53518 -0.53337 -0.53300 -0.53078 -0.53006 -0.52793 -0.52751 -0.52658 -0.52613 -0.52502 -0.52200 -0.52165 -0.52051 -0.51866 -0.44905 -0.44095 -0.43656 -0.43599 -0.43084 -0.42122 -0.41908 -0.41165 -0.41063 -0.40449 -0.39956 -0.39858 -0.39180 -0.39003 -0.38775 -0.38432 -0.38231 -0.37635 -0.37279 -0.36272 -0.33045 -0.32901 -0.32841 -0.32805 -0.32688 -0.32463 -0.32400 -0.32335 -0.32274 -0.32095 -0.32044 -0.31975 -0.31905 -0.31751 -0.31675 -0.31587 -0.31543 -0.31425 -0.31273 -0.31098</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="580">-0.00501 0.02213 0.02418 0.02860 0.05151 0.05501 0.05806 0.06176 0.07208 0.08089 0.08398 0.08754 0.09171 0.10159 0.10382 0.10618 0.10866 0.12264 0.12365 0.12753 0.12815 0.13097 0.13253 0.13601 0.13885 0.14335 0.14665 0.14889 0.15532 0.16054 0.16139 0.16396 0.16692 0.17218 0.17624 0.17703 0.18296 0.18432 0.18670 0.18743 0.19287 0.19876 0.20032 0.20286 0.20491 0.20729 0.21072 0.21317 0.21790 0.22166 0.22373 0.22766 0.23339 0.23496 0.23825 0.24136 0.24229 0.24525 0.24650 0.25150 0.25422 0.25591 0.25830 0.26307 0.26388 0.26648 0.26735 0.27145 0.27518 0.27548 0.27835 0.28082 0.28351 0.28813 0.29077 0.29357 0.29528 0.29724 0.30064 0.30350 0.30451 0.30629 0.30822 0.31099 0.31235 0.31350 0.31755 0.31897 0.32570 0.33159 0.33545 0.34293 0.34557 0.35080 0.36493 0.36883 0.37572 0.38009 0.39333 0.40153 0.40802 0.42922 0.43790 0.44394 0.44721 0.45435 0.46076 0.46722 0.46817 0.47655 0.48490 0.49514 0.50195 0.50444 0.51083 0.51444 0.52003 0.52294 0.52704 0.53607 0.53814 0.54620 0.54779 0.55213 0.56028 0.56534 0.56567 0.57662 0.57801 0.58627 0.59228 0.60080 0.60451 0.60917 0.61257 0.61762 0.62063 0.62314 0.63634 0.64198 0.64696 0.65289 0.65498 0.66365 0.66717 0.67420 0.67632 0.67948 0.68808 0.68852 0.69651 0.70095 0.70661 0.70982 0.71792 0.73380 0.74942 0.77399 0.78429 0.79542 0.94895 0.95536 0.96189 0.96420 0.97054 0.98488 0.98771 0.99207 0.99517 1.00305 1.00899 1.01237 1.01482 1.01789 1.02068 1.02400 1.02978 1.03684 1.03756 1.04352 1.05021 1.05395 1.05639 1.06305 1.06618 1.06821 1.07420 1.07658 1.08087 1.08357 1.09138 1.09798 1.10010 1.10338 1.10595 1.11069 1.11491 1.11953 1.12401 1.12740 1.13198 1.13220 1.13799 1.14204 1.14518 1.14900 1.15424 1.15919 1.16829 1.17204 1.17783 1.18390 1.18698 1.19506 1.20498 1.21039 1.21301 1.22661 1.23352 1.23924 1.24619 1.26123 1.26489 1.26975 1.27628 1.28876 1.29230 1.29746 1.29977 1.30735 1.31032 1.31671 1.31882 1.32034 1.33455 1.33847 1.34310 1.35040 1.35675 1.36171 1.36393 1.36931 1.37376 1.38107 1.39003 1.39102 1.39927 1.40272 1.40713 1.41850 1.41933 1.42252 1.43492 1.44688 1.44905 1.45194 1.45592 1.46281 1.46359 1.46895 1.47120 1.47721 1.48952 1.49503 1.49986 1.50769 1.51246 1.52708 1.52956 1.53643 1.54528 1.55407 1.55817 1.56801 1.57763 1.58072 1.58714 1.59136 1.59740 1.61023 1.61316 1.62060 1.63028 1.63285 1.63827 1.65168 1.65370 1.65853 1.66352 1.67302 1.68390 1.68963 1.69283 1.70163 1.70522 1.71190 1.71813 1.72072 1.72927 1.74034 1.74372 1.74572 1.75520 1.75940 1.76189 1.76832 1.77492 1.78385 1.78593 1.79383 1.80003 1.80845 1.81753 1.83342 1.83982 1.84809 1.85681 1.86591 1.87814 1.91706 2.03283 2.03823 2.04378 2.04813 2.05151 2.05881 2.06933 2.07626 2.14614 2.21020 2.22954 2.24113 2.24220 2.26008 2.26416 2.29219 2.30808 2.31627 2.32310 2.32673 2.33597 2.34320 2.34942 2.36397 2.37478 2.38192 2.39591 2.40515 2.41334 2.42212 2.43419 2.44405 2.45074 2.47530 2.48484 2.49632 2.50458 2.50962 2.53124 2.58303 2.59293 2.59590 2.60995 2.61414 2.63595 2.63747 2.65751 2.68250 2.69393 2.69592 2.71147 2.71412 2.72701 2.73185 2.73546 2.73869 2.74988 2.75492 2.75935 2.76429 2.76928 2.77303 2.79320 2.79690 2.80405 2.81632 2.81814 2.83674 2.84181 2.84803 2.85728 2.86241 2.88057 2.89496 2.90138 2.91522 2.93071 2.95322 2.98753 2.99643 3.07588 3.07675 3.07816 3.08258 3.08395 3.08792 3.09020 3.09603 3.09790 3.10116 3.10912 3.11281 3.11460 3.11895 3.12237 3.12671 3.13167 3.13348 3.13620 3.13996 3.14129 3.14369 3.14606 3.14905 3.15345 3.15717 3.15909 3.16618 3.16855 3.17196 3.17663 3.18332 3.18775 3.18859 3.19606 3.20352 3.21694 3.22651 3.23528 3.24083 3.30251 3.30726 3.31038 3.31081 3.31251 3.32568 3.33032 3.33253 3.33737 3.34467 3.34580 3.35035 3.35761 3.36048 3.37094 3.37362 3.37881 3.38692 3.40039 3.40882 3.69255 3.69381 3.70066 3.70948 3.71408 3.72005 3.72779 3.73079 3.74251 3.75091 3.75148 3.75612 3.76956 3.77534 3.78050 3.78674 3.79414 3.80247 3.81807 3.85892 3.91607 3.91853 3.92372 3.93137 3.93295 3.94024 3.94158 3.94371 3.95201 3.95278 3.95917 3.96113 3.96942 3.97322 3.98984 3.99400 3.99735 4.01657 4.03380 4.06012 5.01018 5.01445 5.01972 5.02824 5.03406 5.03583 5.03935 5.04392 5.04731 5.05004 5.05843 5.06951 5.08039 5.08822 5.11138 5.12059 5.15744 5.16627 5.22391 5.25296 5.38667 5.40840 5.41181 5.41750 5.42571 5.43109 5.44288 5.44950 5.45931 5.46928 5.47782 5.48050 5.49402 5.50479 5.51441 5.53088 5.54598 5.55652 5.57172 5.60557 5.66633 5.66829 5.67290 5.68099 5.68578 5.68658 5.69663 5.70174 5.70374 5.72446 5.73236 5.74069 5.74989 5.76317 5.76763 5.77689 5.78740 5.79745 5.81416 5.83087 49.88742 49.89785 49.90264 49.90680 49.91096 49.91871 49.92527 49.92610 49.93129 49.93369 49.94014 49.94490 49.95469 49.96358 49.97254 49.97535 49.98095 49.99065 49.99640 50.02233</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3962 4.1691 -3.7982</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.7114 -152.2842 -143.2920</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-28.7119 3.4322 -14.1257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3845 -5.1883 3.8039 -28.7119 3.4322 -14.1257</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.8723 122.0209 -131.2828 34.4984 22.5090 -8.2284 16.3010 -18.0832 42.1296 -106.8168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4289.6300 -3779.0996 -2905.3294 -511.6102 -81.9423 -394.3652 -176.9684 147.7173 -184.8400 -1528.0918 -1617.8054 -1232.2823 15.0568 -6.5701 27.9482</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="-2.628261" y3="1.071217" z3="1.237217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.214851" y3="0.486885" z3="0.709065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.651769" y3="1.937863" z3="0.777206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a4" x3="-2.944691" y3="2.07509" z3="-1.634028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a5" x3="1.161304" y3="-2.85457" z3="0.004865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="-2.006697" y3="0.258114" z3="2.753853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.602122" y3="3.353142" z3="-0.330338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-1.738217" y3="3.819708" z3="-0.217226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="-0.733026" y3="-0.010086" z3="-2.36241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-1.571114" y3="0.497294" z3="-2.457212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="-3.28498" y3="4.017229" z3="-0.17489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a12" x3="-0.494649" y3="0.110669" z3="-1.409769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a13" x3="1.231472" y3="-3.386022" z3="-0.812233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a14" x3="0.420874" y3="-3.179948" z3="-1.323123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a15" x3="-3.150892" y3="1.332387" z3="-2.23551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a16" x3="-3.557764" y3="0.658991" z3="-1.65484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a17" x3="-1.731622" y3="-0.328206" z3="3.485123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="-0.780878" y3="-0.147704" z3="3.623623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a19" x3="1.08362" y3="-0.148734" z3="3.752086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="1.190608" y3="-0.811933" z3="3.032625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="1.382837" y3="-0.587213" z3="4.558703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="-0.136742" y3="0.351857" z3="0.250894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="-1.000365" y3="0.585094" z3="0.660417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a24" x3="0.42128" y3="1.16426" z3="0.29601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a25" x3="-0.197293" y3="4.564021" z3="0.066635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.096644" y3="5.069363" z3="-0.701305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="0.475834" y3="3.854454" z3="0.182161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a28" x3="-1.267246" y3="-2.740484" z3="2.150449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="-1.493555" y3="-1.912365" z3="2.630159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-0.34445" y3="-2.606514" z3="1.881425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a31" x3="3.348305" y3="1.834176" z3="-1.6237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="3.831425" y3="1.166975" z3="-1.117249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="2.812071" y3="1.31978" z3="-2.264494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a34" x3="3.835416" y3="-0.707537" z3="0.528201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="3.63861" y3="-1.026854" z3="-0.389445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="4.630272" y3="-1.180412" z3="0.804906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a37" x3="3.14779" y3="-1.691125" z3="-1.909337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="2.669245" y3="-1.022874" z3="-2.439632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="2.458622" y3="-2.322153" z3="-1.603502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a40" x3="3.066344" y3="1.346246" z3="2.357791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="2.415663" y3="0.896227" z3="2.931518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="3.361653" y3="0.653895" z3="1.736415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a43" x3="1.554834" y3="2.495628" z3="0.359657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="2.168988" y3="2.325503" z3="-0.391578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="2.062962" y3="2.215533" z3="1.154934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a46" x3="-1.039116" y3="-2.695674" z3="-2.264562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-0.969257" y3="-1.719145" z3="-2.405888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-1.200764" y3="-3.08916" z3="-3.130638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a49" x3="1.783367" y3="0.320912" z3="-3.329804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="0.8247" y3="0.268659" z3="-3.106282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="1.842822" y3="0.362175" z3="-4.291885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a52" x3="-2.814413" y3="-2.916801" z3="-0.144229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="-2.191669" y3="-2.898659" z3="-0.90065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="-2.253097" y3="-2.849508" z3="0.660461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a55" x3="-4.123783" y3="-0.576426" z3="-0.4026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="-5.056126" y3="-0.715419" z3="-0.19679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="-3.681615" y3="-1.460211" z3="-0.306967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a58" x3="1.316628" y3="-1.604403" z3="1.418525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="0.779142" y3="-0.895743" z3="0.983936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="2.24486" y3="-1.376084" z3="1.20028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H40O20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.988</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6283,1.0712,1.2372;-3.2149,.4869,.7091;-2.6518,1.9379,.7772;-2.9447,2.0751,-1.634;1.1613,-2.8546,.0049;-2.0067,.2581,2.7539;-2.6021,3.3531,-.3303;-1.7382,3.8197,-.2172;-.733,-.0101,-2.3624;-1.5711,.4973,-2.4572;-3.285,4.0172,-.1749;-.4946,.1107,-1.4098;1.2315,-3.386,-.8122;.4209,-3.1799,-1.3231;-3.1509,1.3324,-2.2355;-3.5578,.659,-1.6548;-1.7316,-.3282,3.4851;-.7809,-.1477,3.6236;1.0836,-.1487,3.7521;1.1906,-.8119,3.0326;1.3828,-.5872,4.5587;-.1367,.3519,.2509;-1.0004,.5851,.6604;.4213,1.1643,.296;-.1973,4.564,.0666;.0966,5.0694,-.7013;.4758,3.8545,.1822;-1.2672,-2.7405,2.1504;-1.4936,-1.9124,2.6302;-.3444,-2.6065,1.8814;3.3483,1.8342,-1.6237;3.8314,1.167,-1.1172;2.8121,1.3198,-2.2645;3.8354,-.7075,.5282;3.6386,-1.0269,-.3894;4.6303,-1.1804,.8049;3.1478,-1.6911,-1.9093;2.6692,-1.0229,-2.4396;2.4586,-2.3222,-1.6035;3.0663,1.3462,2.3578;2.4157,.8962,2.9315;3.3617,.6539,1.7364;1.5548,2.4956,.3597;2.169,2.3255,-.3916;2.063,2.2155,1.1549;-1.0391,-2.6957,-2.2646;-.9693,-1.7191,-2.4059;-1.2008,-3.0892,-3.1306;1.7834,.3209,-3.3298;.8247,.2687,-3.1063;1.8428,.3622,-4.2919;-2.8144,-2.9168,-.1442;-2.1917,-2.8987,-.9006;-2.2531,-2.8495,.6605;-4.1238,-.5764,-.4026;-5.0561,-.7154,-.1968;-3.6816,-1.4602,-.307;1.3166,-1.6044,1.4185;.7791,-.8957,.9839;2.2449,-1.3761,1.2003;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1729639 0.1515176 0.1418169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   695   695   695   695   695 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   680 RedAO= T EigKep=  5.56D-05  NBF=   680</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   680 1.00D-06 EigRej= -1.00D+00 NBFU=   680</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   695   695   695   695   695 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </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="l716.dipole">
                  <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">9.42737931e-01 1.64025833e+00 -1.49433779e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699860 -0.002233759 0.002712283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884300 0.000177990 -0.001130961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310863 0.000782861 -0.000902222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003632579 -0.001150944 0.000878656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003303286 -0.003326836 0.001676825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001083840 0.001902551 -0.003847920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002803872 0.000461396 -0.000136904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000822897 0.000074727 0.000358946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246227 0.001244286 -0.001062853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000305251 0.000182921 0.000254227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001343866 -0.001632583 -0.002349710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000535517 -0.000801546 0.000808289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421838 0.002289105 0.002214046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001068731 -0.000781984 -0.003053625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000700179 0.002010986 -0.002516297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001510445 -0.002856739 0.001322959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051097 -0.002417459 0.000127400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001496286 0.001840973 0.002780456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103155 -0.000827613 -0.002255481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002878684 0.002103923 -0.000172206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000440197 -0.001605050 0.002576190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001148596 -0.000373056 0.000674675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000401247 -0.000518947 -0.000159709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513778 -0.000135887 -0.000099355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711916 -0.001653140 -0.001003093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985808 0.002840213 -0.001476920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373224 0.000104983 0.002644193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002740682 -0.001739629 -0.001222064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001844840 -0.001116360 -0.000047741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001342210 0.004544002 0.002839733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002597231 0.000710101 -0.001011793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430560 0.000920509 0.003496238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002695422 0.000169986 -0.001324718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730276 -0.002918901 -0.001184777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272614 0.000579859 0.000206392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571826 0.000917370 0.002902615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000412936 0.001981212 0.001346834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001159910 0.000831362 -0.002967490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002037823 -0.001290848 -0.000101789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505513 0.000601842 0.000242398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426456 -0.003574035 0.000282482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003907678 0.003181792 0.000787972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001303385 -0.000239987 -0.000373073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286421 -0.000082991 -0.000003919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063345 -0.000145187 0.000137370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869219 -0.001744918 0.001773937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272609 0.000774212 -0.001005742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275706 0.001183171 -0.001180200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184980 0.000931253 0.002208343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001107591 -0.001705904 -0.001198549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726015 0.002365983 -0.001407273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002049032 -0.001476210 -0.000452565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487575 0.003323894 0.000255834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000367600 -0.000937410 0.001554810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789499 0.001393773 -0.001113725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000510157 -0.002012544 -0.001861107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047338 -0.000213552 -0.000309001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208701 -0.001880899 0.000778577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667545 -0.000215650 -0.001314281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748771 0.001183331 0.000404386</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.004544002</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001681086</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/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">-1529.64872141437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873388646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012472093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873390028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873403656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873403902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873403917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.64873403909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-1529.64873404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524455135489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395046011505e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950294444740e+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">NGot=  1415577600 LenX=  1414583434 LenY=  1414092734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT193457.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 19:01:42 2024</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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.842985 0.439060 0.403265 0.378814 0.367041 0.388374 -0.802324 0.461515 -0.881404 0.454931 0.335126 0.424685 -0.796037 0.426355 -0.736671 0.369755 -0.762850 0.380522 -0.766372 0.428913 0.334543 -0.878466 0.461778 0.490482 -0.726072 0.304309 0.427299 -0.743592 0.400971 0.338627 -0.702741 0.300180 0.420216 -0.790744 0.426765 0.332832 -0.797396 0.407657 0.397834 -0.718588 0.384278 0.365901 -0.904428 0.434343 0.422060 -0.791446 0.441865 0.331803 -0.794739 0.427485 0.350618 -0.800607 0.398642 0.418680 -0.813865 0.342227 0.438767 -0.880069 0.415466 0.457414</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="100">-19.13051 -19.13038 -19.12825 -19.12819 -19.12809 -19.12608 -19.12389 -19.12360 -19.12124 -19.11971 -19.11848 -19.11786 -19.11692 -19.11669 -19.11648 -19.11418 -19.11345 -19.11302 -19.11261 -19.11101 -1.03173 -1.02571 -1.02429 -1.02272 -1.01802 -1.01770 -1.01644 -1.01530 -1.01158 -1.00819 -1.00744 -1.00607 -1.00321 -1.00208 -0.99765 -0.99376 -0.99203 -0.98986 -0.98922 -0.98791 -0.54654 -0.54410 -0.54061 -0.54010 -0.53890 -0.53728 -0.53510 -0.53424 -0.53381 -0.53217 -0.53097 -0.52787 -0.52666 -0.52614 -0.52437 -0.52284 -0.52217 -0.52105 -0.51831 -0.51621 -0.44900 -0.44242 -0.43695 -0.43466 -0.42999 -0.41980 -0.41879 -0.41205 -0.40770 -0.40275 -0.39772 -0.39669 -0.39098 -0.38676 -0.38521 -0.38339 -0.37954 -0.37493 -0.37292 -0.36254 -0.33129 -0.33040 -0.32984 -0.32924 -0.32841 -0.32650 -0.32613 -0.32555 -0.32304 -0.32180 -0.32118 -0.32009 -0.31906 -0.31763 -0.31703 -0.31496 -0.31466 -0.31407 -0.31175 -0.31137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="580">-0.00520 0.02137 0.02606 0.02767 0.05058 0.05450 0.06018 0.06227 0.07344 0.08067 0.08225 0.08790 0.09321 0.10203 0.10374 0.10572 0.10885 0.12140 0.12331 0.12581 0.12717 0.13082 0.13238 0.13501 0.13863 0.14514 0.14701 0.14946 0.15576 0.15837 0.16246 0.16498 0.16654 0.16934 0.17479 0.17775 0.18023 0.18188 0.18694 0.18923 0.19226 0.19375 0.19921 0.20109 0.20378 0.20650 0.21126 0.21431 0.21778 0.22135 0.22410 0.22746 0.23061 0.23200 0.23558 0.23751 0.24071 0.24555 0.24869 0.25103 0.25215 0.25560 0.25633 0.25879 0.26410 0.26731 0.26754 0.27076 0.27176 0.27392 0.27837 0.27950 0.28171 0.28403 0.28650 0.29039 0.29303 0.29415 0.29534 0.29742 0.29937 0.30183 0.30372 0.30652 0.30774 0.30899 0.31113 0.31702 0.32174 0.32770 0.32835 0.33420 0.34039 0.34639 0.35471 0.35956 0.36724 0.37534 0.38236 0.39478 0.40153 0.41370 0.43087 0.43634 0.44252 0.44581 0.45653 0.46300 0.46942 0.47522 0.48137 0.49230 0.49706 0.50370 0.51643 0.51848 0.52544 0.52768 0.53210 0.53786 0.54157 0.54313 0.54847 0.55747 0.55970 0.56213 0.56737 0.57604 0.57780 0.58214 0.58584 0.58881 0.59464 0.60552 0.61298 0.61454 0.61816 0.62252 0.63481 0.64094 0.64466 0.64774 0.65123 0.65918 0.66320 0.66462 0.67046 0.67337 0.67771 0.68812 0.68921 0.69925 0.70339 0.71051 0.72191 0.72891 0.75500 0.76587 0.78510 0.79199 0.94415 0.95597 0.96412 0.96704 0.97178 0.98602 0.99075 0.99099 0.99912 1.00401 1.00859 1.01004 1.01679 1.01942 1.02614 1.03036 1.03248 1.03712 1.03997 1.04749 1.04986 1.05357 1.05976 1.06344 1.06507 1.06915 1.07204 1.07675 1.08040 1.08266 1.08850 1.09274 1.09892 1.10275 1.10315 1.10662 1.11092 1.11433 1.11723 1.12175 1.12623 1.12751 1.12880 1.13521 1.14348 1.14883 1.15463 1.15678 1.16133 1.16779 1.16995 1.17128 1.18218 1.19054 1.19527 1.19962 1.21153 1.22802 1.23776 1.24330 1.25500 1.26292 1.26826 1.27626 1.28088 1.28508 1.29819 1.30245 1.30676 1.31470 1.31849 1.32175 1.32458 1.32920 1.33232 1.33909 1.34378 1.34851 1.35374 1.36001 1.36631 1.37165 1.38167 1.38497 1.38888 1.39228 1.39529 1.40126 1.40984 1.41482 1.41639 1.42374 1.42663 1.43012 1.44044 1.44754 1.45538 1.46174 1.46465 1.46823 1.47699 1.47911 1.48267 1.49206 1.49826 1.50677 1.51075 1.52010 1.52273 1.53486 1.54149 1.54844 1.55338 1.56685 1.56903 1.57931 1.58578 1.58895 1.59397 1.61034 1.61385 1.61912 1.62671 1.63412 1.63902 1.64778 1.65426 1.66584 1.67073 1.67706 1.68232 1.68621 1.69416 1.70213 1.70342 1.70807 1.71453 1.72210 1.72840 1.74136 1.74457 1.75163 1.75534 1.76598 1.76811 1.77456 1.77596 1.78146 1.80110 1.80460 1.80856 1.81961 1.82205 1.82953 1.83309 1.84210 1.85697 1.86472 1.87887 1.91473 2.02986 2.03364 2.04429 2.04755 2.05487 2.05514 2.06115 2.08576 2.18598 2.19616 2.20743 2.21743 2.23231 2.26037 2.26958 2.30134 2.30905 2.31899 2.32670 2.32924 2.33733 2.34389 2.35385 2.36428 2.36994 2.37290 2.38211 2.38986 2.39182 2.40126 2.41894 2.42576 2.43197 2.45090 2.46399 2.47696 2.48765 2.50712 2.51062 2.54863 2.57279 2.57739 2.58934 2.59506 2.59755 2.61573 2.62215 2.66659 2.67430 2.69130 2.70555 2.71709 2.71860 2.72825 2.73227 2.73865 2.74305 2.74455 2.75318 2.75837 2.77038 2.77444 2.77746 2.78769 2.78854 2.80731 2.81167 2.81641 2.83242 2.84022 2.84199 2.86058 2.86764 2.87327 2.87784 2.89767 2.92290 2.95967 2.97406 2.99009 3.07089 3.07488 3.07768 3.07998 3.08506 3.08779 3.09059 3.09618 3.09753 3.10135 3.10315 3.11085 3.11388 3.11527 3.11714 3.12432 3.12850 3.13145 3.13414 3.13550 3.14020 3.14211 3.14676 3.14796 3.14934 3.15442 3.15559 3.16097 3.16526 3.16629 3.17055 3.17754 3.18049 3.18340 3.19021 3.19517 3.20054 3.21234 3.22314 3.23703 3.29873 3.30054 3.30645 3.30783 3.31253 3.31919 3.32580 3.32929 3.33150 3.33719 3.33963 3.34483 3.35038 3.35609 3.36284 3.36804 3.37939 3.38759 3.38993 3.40104 3.70077 3.70392 3.70500 3.71163 3.71448 3.72385 3.72831 3.73521 3.73797 3.74674 3.74883 3.75871 3.76408 3.76721 3.77194 3.78373 3.78980 3.79330 3.81546 3.85895 3.91124 3.91176 3.92246 3.92841 3.92951 3.93193 3.93230 3.94080 3.94431 3.94615 3.94948 3.95777 3.96050 3.96704 3.97008 3.98380 3.98562 4.00924 4.04899 4.05748 4.99393 5.01400 5.02130 5.02763 5.03079 5.03523 5.03790 5.04146 5.04867 5.05022 5.05785 5.06070 5.06653 5.07802 5.10334 5.11482 5.13887 5.14323 5.24090 5.24964 5.37349 5.39509 5.39881 5.41508 5.41937 5.42986 5.43151 5.44147 5.45488 5.45785 5.46764 5.47813 5.49065 5.50699 5.51814 5.53520 5.54503 5.55795 5.57978 5.60501 5.65354 5.65760 5.66146 5.66575 5.66993 5.67988 5.68530 5.68666 5.69016 5.71749 5.72272 5.73258 5.74572 5.75269 5.75936 5.78944 5.79806 5.80921 5.82718 5.83577 49.88377 49.88676 49.89700 49.90237 49.90892 49.91334 49.92033 49.92451 49.92862 49.93145 49.93586 49.94528 49.95013 49.95596 49.96618 49.97322 49.97478 49.97906 49.99359 50.00700</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.841333 0.420372 0.418342 0.393342 0.378015 0.404125 -0.792178 0.450668 -0.838583 0.438655 0.338797 0.414428 -0.801888 0.420163 -0.761574 0.379470 -0.781617 0.379917 -0.744883 0.409867 0.337513 -0.880078 0.452094 0.488784 -0.753491 0.316747 0.442657 -0.747349 0.382671 0.352648 -0.693948 0.302332 0.409108 -0.779971 0.421520 0.339559 -0.785798 0.397709 0.388713 -0.741414 0.380026 0.384163 -0.885758 0.419775 0.412918 -0.772473 0.416894 0.339754 -0.774146 0.403891 0.356509 -0.794541 0.392176 0.412925 -0.793337 0.348018 0.420379 -0.892846 0.441151 0.450408</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">5.59824356e-01 1.61684012e+00 -1.90213470e+00</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">1.4229 4.1096 -4.8347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3645 -163.4150 -134.9327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5396 -18.5110 9.9714 -22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.6747 185.1847 -99.7264 -54.8161 -0.1955 36.1168 87.5753 -49.3048 -68.7122 -77.8173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3998.2998 -3941.6352 -2675.0779 -364.6018 97.2089 -308.1204 -115.9181 156.3524 48.1189 -1539.6829 -1614.2829 -1190.6847 -50.0913 133.2471 -4.2620</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6283,1.0712,1.2372;-3.2149,.4869,.7091;-2.6518,1.9379,.7772;-2.9447,2.0751,-1.634;1.1613,-2.8546,.0049;-2.0067,.2581,2.7539;-2.6021,3.3531,-.3303;-1.7382,3.8197,-.2172;-.733,-.0101,-2.3624;-1.5711,.4973,-2.4572;-3.285,4.0172,-.1749;-.4946,.1107,-1.4098;1.2315,-3.386,-.8122;.4209,-3.1799,-1.3231;-3.1509,1.3324,-2.2355;-3.5578,.659,-1.6548;-1.7316,-.3282,3.4851;-.7809,-.1477,3.6236;1.0836,-.1487,3.7521;1.1906,-.8119,3.0326;1.3828,-.5872,4.5587;-.1367,.3519,.2509;-1.0004,.5851,.6604;.4213,1.1643,.296;-.1973,4.564,.0666;.0966,5.0694,-.7013;.4758,3.8545,.1822;-1.2672,-2.7405,2.1504;-1.4936,-1.9124,2.6302;-.3444,-2.6065,1.8814;3.3483,1.8342,-1.6237;3.8314,1.167,-1.1172;2.8121,1.3198,-2.2645;3.8354,-.7075,.5282;3.6386,-1.0269,-.3894;4.6303,-1.1804,.8049;3.1478,-1.6911,-1.9093;2.6692,-1.0229,-2.4396;2.4586,-2.3222,-1.6035;3.0663,1.3462,2.3578;2.4157,.8962,2.9315;3.3617,.6539,1.7364;1.5548,2.4956,.3597;2.169,2.3255,-.3916;2.063,2.2155,1.1549;-1.0391,-2.6957,-2.2646;-.9693,-1.7191,-2.4059;-1.2008,-3.0892,-3.1306;1.7834,.3209,-3.3298;.8247,.2687,-3.1063;1.8428,.3622,-4.2919;-2.8144,-2.9168,-.1442;-2.1917,-2.8987,-.9006;-2.2531,-2.8495,.6605;-4.1238,-.5764,-.4026;-5.0561,-.7154,-.1968;-3.6816,-1.4602,-.307;1.3166,-1.6044,1.4185;.7791,-.8957,.9839;2.2449,-1.3761,1.2003;</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization 20H2O/ CONF44 water</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="60">16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="60">15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="60">0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="60">5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000</array>
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                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/20H2O/water/CONF44/opt-b3lyp.chk"</scalar>
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               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">1 1 1 1 2 3 4 4 5 6 7 7 8 9 9 9 9 10 12 13 13 14 15 16 17 17 18 19 19 19 20 22 22 22 24 25 25 27 28 28 28 31 31 31 33 34 34 34 35 37 37 38 40 40 40 43 43 46 46 46 49 49 52 52 52 55 55 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 3 6 23 55 7 7 15 13 17 8 11 25 10 12 47 50 15 22 14 39 46 16 55 18 29 19 20 21 41 58 23 24 59 43 26 27 43 29 30 54 32 33 44 49 35 36 60 37 38 39 49 41 42 45 44 45 47 48 53 50 51 53 54 57 56 57 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="69">0.9821 0.9814 1.8297 1.7942 1.7868 1.7978 1.8575 0.9777 0.9772 0.9768 0.9883 0.9651 1.7347 0.9843 0.9894 1.7259 1.7486 1.8006 1.7158 0.9801 1.8066 1.8034 0.9778 1.8479 0.9776 1.8158 1.8689 0.9843 0.9656 1.8814 1.8026 0.9838 0.9866 1.7125 1.7497 0.9651 0.9849 1.7442 0.9834 0.9705 1.7899 0.967 0.9812 1.7749 1.7863 0.9913 0.9654 1.8516 1.7298 0.9781 0.9832 1.8393 0.9773 0.976 1.7915 0.9851 0.9844 0.9892 0.9649 1.7972 0.9858 0.9648 0.98 0.9834 1.703 0.9649 0.9928 0.9899 0.9805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 3 3 6 3 3 3 4 4 8 10 10 10 12 12 47 5 5 14 4 4 10 6 6 18 18 18 18 20 20 21 12 12 12 23 23 24 8 8 26 29 29 30 32 32 33 35 35 36 35 35 38 41 41 42 24 24 24 27 27 44 14 14 14 47 47 48 33 33 33 38 38 50 53 53 54 2 2 2 16 16 56 20 20 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 28 28 28 31 31 31 34 34 34 37 37 37 40 40 40 43 43 43 43 43 43 46 46 46 46 46 46 49 49 49 49 49 49 52 52 52 55 55 55 55 55 55 58 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">3 6 23 6 23 23 4 8 11 8 11 11 12 47 50 47 50 50 14 39 39 10 16 16 18 29 29 20 21 41 21 41 41 23 24 59 24 59 59 26 27 27 30 54 54 33 44 44 36 60 60 38 39 39 42 45 45 27 44 45 44 45 45 47 48 53 48 53 53 38 50 51 50 51 51 54 57 57 16 56 57 56 57 57 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">105.0123 112.5988 101.9956 142.0991 96.3328 80.6679 83.4331 108.9813 115.0185 124.4949 117.1285 105.9737 103.5897 113.0473 129.4484 100.2587 100.1088 105.6096 105.1958 95.436 102.1029 104.0646 104.215 96.8222 105.6107 102.0105 95.7555 93.3575 111.5187 132.5358 105.7197 88.7666 113.4002 104.6601 106.1396 115.052 106.3937 117.6455 106.13 111.4076 108.4935 105.2136 103.756 109.3052 107.5393 104.6764 99.1713 103.6125 105.7236 92.8173 115.2375 110.6598 99.9064 105.3185 104.3915 104.1647 94.9453 100.8542 104.1666 98.4696 116.2702 128.5492 104.1892 106.4098 119.6481 95.3177 106.6291 105.3803 121.8494 80.9402 117.0307 122.364 108.6589 118.9588 106.7567 105.5226 103.533 108.0784 82.4114 116.3961 104.0785 122.4689 121.5993 106.354 92.3171 99.3884 104.4537</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 7 1 7 9 9 13 15 17 19 1 22 25 17 31 34 37 13 19 31 40 9 9 46 28 52 22 34 1 1 7 1 7 9 9 13 15 17 19 1 22 25 17 31 34 37 13 19 31 40 9 9 46 28 52 22 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 3 4 6 8 10 12 14 16 18 20 23 24 27 29 33 35 38 39 41 44 45 47 50 53 54 57 59 60 2 3 4 6 8 10 12 14 16 18 20 23 24 27 29 33 35 38 39 41 44 45 47 50 53 54 57 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">55 7 15 17 25 15 22 46 55 19 58 22 43 43 28 49 37 49 37 40 43 43 46 49 52 52 55 58 58 55 7 15 17 25 15 22 46 55 19 58 22 43 43 28 49 37 49 37 40 43 43 46 49 52 52 55 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">4 9 2 5 5 1 4 6 3 4 1 4 3 1 2 1 1 1 1 3 5 5 6 5 3 1 6 13 8 4 9 2 5 5 1 4 6 3 4 1 4 3 1 2 1 1 1 1 3 5 5 6 5 3 1 6 13 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="58">-1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">175.517</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.6878</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.4228</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.2545</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.3268</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.3816</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.8886</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4765</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.4316</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.847</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.0164</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.9985</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.9223</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.3588</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.1607</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.712</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.9316</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5656</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.069</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.2316</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.3067</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.5661</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">171.464</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">166.9336</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5265</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2003</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5629</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9602</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">169.269</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.5805</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.9719</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2417</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">188.9398</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.7497</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.4427</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5657</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.8421</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.6111</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">192.5707</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">167.5282</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.3792</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4163</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.9139</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">173.5256</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.5981</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">185.2416</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.2298</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">172.5214</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">189.9314</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.0808</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.8507</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">186.1258</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.4727</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9381</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.468</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5978</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4924</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.4094</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="185">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="185">2 2 2 6 6 6 23 23 23 2 2 3 3 23 23 2 2 2 3 3 3 6 6 6 3 3 3 6 6 6 23 23 23 3 3 8 8 11 11 3 3 4 4 11 11 12 12 47 47 50 50 10 10 10 47 47 47 50 50 50 10 10 10 12 12 12 50 50 50 10 10 10 12 12 12 47 47 47 5 5 14 14 5 5 5 39 39 39 4 4 4 10 10 10 6 6 6 29 29 29 6 6 18 18 18 18 20 20 21 21 18 18 21 21 41 41 12 12 12 23 23 23 59 59 59 12 12 23 23 24 24 8 8 8 26 26 26 29 29 30 30 32 32 32 33 33 33 32 32 32 44 44 44 36 36 60 60 35 35 36 36 35 35 35 39 39 39 41 41 41 42 42 42 14 14 47 47 48 48 53 53 53 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="185">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 31 31 31 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 46 46 46 46 46 46 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="185">7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 55 55 55 55 55 55 55 55 55 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 46 46 46 46 46 46 46 46 46 49 49 49 49 49 49 49 49 49 37 37 37 37 46 46 46 46 46 46 55 55 55 55 55 55 19 19 19 19 19 19 28 28 28 28 40 40 40 40 40 40 58 58 58 58 58 58 43 43 43 43 43 43 43 43 43 58 58 58 58 58 58 43 43 43 43 43 43 52 52 52 52 43 43 43 43 43 43 49 49 49 49 49 49 37 37 37 37 58 58 58 58 49 49 49 49 49 49 43 43 43 43 43 43 52 52 52 52 52 52 55 55 55 55 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="185">4 8 11 4 8 11 4 8 11 18 29 18 29 18 29 12 24 59 12 24 59 12 24 59 16 56 57 16 56 57 16 56 57 10 16 10 16 10 16 26 27 26 27 26 27 4 16 4 16 4 16 23 24 59 23 24 59 23 24 59 14 48 53 14 48 53 14 48 53 33 38 51 33 38 51 33 38 51 35 38 35 38 47 48 53 47 48 53 2 56 57 2 56 57 20 21 41 20 21 41 30 54 30 54 42 45 42 45 42 45 59 60 59 60 59 60 27 44 45 27 44 45 27 44 45 20 60 20 60 20 60 24 44 45 24 44 45 53 57 53 57 24 27 45 24 27 45 38 50 51 38 50 51 38 39 38 39 20 59 20 59 33 50 51 33 50 51 24 27 44 24 27 44 54 57 54 57 54 57 2 16 56 2 16 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="185">-26.661 -149.9025 88.9113 151.8482 28.6068 -92.5795 75.9461 -47.2954 -168.4816 137.6067 39.4135 -48.8805 -147.0737 38.1567 -60.0365 37.3509 147.9591 -91.1917 -68.9795 41.6286 162.4779 149.065 -100.3268 20.5225 25.9346 -96.1061 146.3769 -155.915 82.0443 -35.4726 -72.6057 165.3536 47.8366 -76.2513 23.4439 30.8611 130.5564 170.0422 -90.2626 154.9074 39.435 61.3813 -54.0911 -81.4697 163.0579 38.6658 -66.6438 142.1954 36.8857 -72.8218 -178.1315 21.8607 -90.1482 152.3928 -94.8209 153.1702 35.7113 156.7163 44.7074 -72.7515 -153.4419 77.3588 -55.4181 -45.1884 -174.3877 52.8355 57.3071 -71.8923 155.3309 89.1628 173.7417 -57.3143 -26.1872 58.3917 -172.6643 -128.3268 -43.748 85.196 21.3538 -91.9578 127.7136 14.402 59.4427 179.5551 -48.209 -38.8939 81.2185 -146.5456 -19.9086 95.3594 -120.4129 85.2273 -159.5046 -15.277 -83.2869 169.928 4.7938 18.7811 -88.004 106.8617 86.5443 -26.6817 -20.287 -133.513 -102.4016 -5.5794 -11.9557 84.8665 93.2917 -169.8861 55.1212 159.2996 170.0632 -85.7584 -77.6425 26.5359 78.8949 -42.2672 -148.6827 -33.7551 -154.9173 98.6672 -159.8711 78.9667 -27.4488 -175.7502 84.1049 -51.376 -151.5209 67.2549 -32.89 -5.005 105.9407 -113.8721 -123.4669 -12.5211 127.6661 117.2067 6.5782 4.9788 -105.6497 -77.7162 171.3954 23.3777 29.2069 -81.6814 130.3008 -0.7833 105.2646 -119.1481 -103.2574 2.7905 138.3778 -152.0564 98.2318 91.9283 -17.7835 -167.1402 -73.3146 84.3293 178.1549 25.2433 -89.958 146.782 131.5276 16.3264 -106.9337 -36.459 74.0309 -141.333 68.4285 178.9184 -36.4456 21.4536 133.5394 -86.9329 25.1529 152.5584 -95.3558 -96.0174 -7.8874 140.3241 14.8829 103.0129 -108.7756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="185">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="399">1.85590 1.85473 3.45811 3.39048 3.37601 3.39684 3.51013 1.84758 1.84673 1.84591 1.86764 1.82382 3.27812 1.86008 1.86968 3.26092 3.30405 3.40222 3.24256 1.85207 3.41368 3.40796 1.84790 3.49170 1.84736 3.43121 3.53228 1.86004 1.82476 3.55527 3.40722 1.85920 1.86446 3.23656 3.30659 1.82385 1.86103 3.29638 1.85841 1.83403 3.38239 1.82731 1.85417 3.35402 3.37643 1.87326 1.82432 3.49778 3.26984 1.84833 1.85798 3.47724 1.84679 1.84446 3.38463 1.86161 1.86034 1.86933 1.82341 3.39649 1.86284 1.82319 1.85180 1.85842 3.21859 1.82330 1.87613 1.87065 1.85295 1.83271 1.96358 1.77989 2.48188 1.68091 1.40833 1.45664 1.90141 2.00683 2.17296 2.04467 1.84966 1.80801 1.97259 2.25940 1.75048 1.74791 1.84271 1.83595 1.66639 1.78291 1.81564 1.81882 1.68990 1.84311 1.78115 1.67139 1.62890 1.94615 2.31394 1.84513 1.54931 1.97887 1.82682 1.85272 2.00749 1.85698 2.05304 1.85277 1.94449 1.89444 1.83639 1.81082 1.90779 1.87637 1.82700 1.73100 1.80894 1.84521 1.62093 2.01118 1.93295 1.74268 1.83803 1.82198 1.81786 1.65817 1.75899 1.81746 1.71826 2.02944 2.24478 1.81859 1.85681 2.08745 1.66329 1.86104 1.83940 2.12793 1.41131 2.04183 2.13522 1.89675 2.07851 1.86334 1.84181 1.80736 1.88569 1.43878 2.03225 1.81757 2.13664 2.12165 1.85630 1.61077 1.73396 1.82314 3.06323 2.96184 3.02646 3.04086 3.09495 2.92149 3.10496 3.11464 3.02699 3.15588 2.95009 3.03685 3.24509 3.06075 3.16189 3.08454 3.07046 3.09853 3.07270 3.05855 3.04241 2.92501 2.99284 2.91353 3.04578 3.14490 3.09905 3.15836 2.95483 3.04730 3.10615 3.12842 3.29716 3.18987 3.20193 3.13396 3.08601 3.22174 3.36105 2.92406 3.14851 3.13126 3.10489 3.02854 3.18676 3.23377 3.07602 3.01156 3.31513 3.05580 3.26109 3.24813 3.21969 3.14022 3.16758 3.08215 3.13272 3.04392 -0.46481 -2.61604 1.55297 2.65014 0.49891 -1.61526 1.32568 -0.82556 -2.93972 2.40202 0.68791 -0.85187 -2.56599 0.66634 -1.04777 0.65242 2.58326 -1.59009 -1.20316 0.72768 2.83752 2.60061 -1.75173 0.35811 0.45227 -1.67708 2.55373 -2.72136 1.43247 -0.61991 -1.26707 2.88677 0.83438 -1.33116 0.40866 0.53772 2.27754 2.96798 -1.57539 2.70436 0.68829 1.07192 -0.94414 -1.42239 2.84474 0.67540 -1.16245 2.48298 0.64513 -1.27174 -3.10959 0.38088 -1.57430 2.65845 -1.65533 2.67267 0.62224 2.73506 0.77988 -1.27055 -2.67846 1.35099 -0.96795 -0.78881 -3.04254 0.92170 1.00096 -1.25278 2.71147 1.55827 3.03292 -0.99656 -0.45587 1.01878 -3.01069 -2.23931 -0.76466 1.48905 0.37329 -1.60566 2.22984 0.25089 1.03804 3.13347 -0.84080 -0.67912 1.41631 -2.55796 -0.34733 1.66558 -2.10298 1.48702 -2.78326 -0.26863 -1.45451 2.96519 0.08226 0.32770 -1.53579 1.86446 1.51006 -0.46549 -0.35449 -2.33003 -1.78752 -0.09657 -0.20969 1.48126 1.62717 -2.96507 0.96315 2.78144 2.96879 -1.49610 -1.35483 0.46346 1.37678 -0.73735 -2.59456 -0.58973 -2.70385 1.72212 -2.79081 1.37825 -0.47896 -3.06725 1.46891 -0.89705 -2.64408 1.17370 -0.57332 -0.08735 1.84758 -1.98638 -2.15536 -0.22043 2.22880 2.04556 0.11451 0.08712 -1.84394 -1.35663 2.99310 0.40736 0.50976 -1.42370 2.27374 -0.01386 1.83677 -2.08153 -1.80277 0.04786 2.41274 -2.65532 1.71326 1.60293 -0.31167 -2.91586 -1.27876 1.47267 3.10978 0.44131 -1.56817 2.56165 2.29557 0.28610 -1.86727 -0.63663 1.29013 -2.46642 1.19432 3.12109 -0.63547 0.37459 2.33028 -1.51666 0.43903 2.66237 -1.66513 -1.67522 -0.13611 2.44821 0.26038 1.79949 -1.89937</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">0.000011 0.000003 0.005142 0.000962</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.061535e-07</scalar>
                     </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">700</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">680</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">680</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1040</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">700</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2390.7003812138</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0706180585</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1729639 0.1515176 0.1418169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   680 RedAO= T EigKep=  5.56D-05  NBF=   680</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   680 1.00D-06 EigRej= -1.00D+00 NBFU=   680</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   695   695   695   695   695 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </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="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">-1529.64873403915</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1529.64873404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524455126223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395046011991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950294454491e+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">NGot=  1415577600 LenX=  1414583434 LenY=  1414092734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18406 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    1415577600 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 830000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   183 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  0 Test12= 5.80D-14 1.00D-09 XBig12= 8.80D+01 1.50D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  1 Test12= 5.80D-14 1.00D-09 XBig12= 2.89D+00 1.43D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  2 Test12= 5.80D-14 1.00D-09 XBig12= 2.88D-02 1.40D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  3 Test12= 5.80D-14 1.00D-09 XBig12= 8.07D-05 6.18D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">180 vectors produced by pass  4 Test12= 5.80D-14 1.00D-09 XBig12= 1.41D-07 2.04D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">99 vectors produced by pass  5 Test12= 5.80D-14 1.00D-09 XBig12= 1.67D-10 6.02D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">19 vectors produced by pass  6 Test12= 5.80D-14 1.00D-09 XBig12= 1.28D-13 1.94D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  7 Test12= 5.80D-14 1.00D-09 XBig12= 1.96D-15 2.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">10 vectors produced by pass  8 Test12= 5.80D-14 1.00D-09 XBig12= 3.77D-15 4.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  9 Test12= 5.80D-14 1.00D-09 XBig12= 2.23D-15 2.75D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass 10 Test12= 5.80D-14 1.00D-09 XBig12= 1.56D-15 2.08D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 5.80D-14 1.00D-09 XBig12= 8.42D-16 1.73D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 5.80D-14 1.00D-09 XBig12= 1.12D-15 2.32D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 5.80D-14 1.00D-09 XBig12= 9.87D-16 2.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 14 Test12= 5.80D-14 1.00D-09 XBig12= 1.85D-15 2.48D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 15 Test12= 5.80D-14 1.00D-09 XBig12= 3.61D-15 4.13D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 16 Test12= 5.80D-14 1.00D-09 XBig12= 6.62D-16 1.61D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1073 with   183 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      227.63 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">230.110 -0.027 225.503 2.434 0.416 227.268</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">212.904 -0.842 207.868 2.489 -0.186 211.003</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT94509.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:19:28 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-19.13051 -19.13038 -19.12825 -19.12819 -19.12809 -19.12608 -19.12389 -19.12360 -19.12124 -19.11971 -19.11848 -19.11786 -19.11692 -19.11669 -19.11648 -19.11418 -19.11345 -19.11302 -19.11261 -19.11101 -1.03173 -1.02571 -1.02429 -1.02272 -1.01802 -1.01770 -1.01644 -1.01530 -1.01158 -1.00819 -1.00744 -1.00607 -1.00321 -1.00208 -0.99765 -0.99376 -0.99203 -0.98986 -0.98922 -0.98791 -0.54654 -0.54410 -0.54061 -0.54010 -0.53890 -0.53728 -0.53510 -0.53424 -0.53381 -0.53217 -0.53097 -0.52787 -0.52666 -0.52614 -0.52437 -0.52284 -0.52217 -0.52105 -0.51831 -0.51621 -0.44900 -0.44242 -0.43695 -0.43466 -0.42999 -0.41980 -0.41879 -0.41205 -0.40770 -0.40275 -0.39772 -0.39669 -0.39098 -0.38676 -0.38521 -0.38339 -0.37954 -0.37493 -0.37292 -0.36254 -0.33129 -0.33040 -0.32984 -0.32924 -0.32841 -0.32650 -0.32613 -0.32555 -0.32304 -0.32180 -0.32118 -0.32009 -0.31906 -0.31763 -0.31703 -0.31496 -0.31466 -0.31407 -0.31175 -0.31137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="580">-0.00520 0.02137 0.02606 0.02767 0.05058 0.05450 0.06018 0.06227 0.07344 0.08067 0.08225 0.08790 0.09321 0.10203 0.10374 0.10572 0.10885 0.12140 0.12331 0.12581 0.12717 0.13082 0.13238 0.13501 0.13863 0.14514 0.14701 0.14946 0.15576 0.15837 0.16246 0.16498 0.16654 0.16934 0.17480 0.17775 0.18023 0.18188 0.18694 0.18923 0.19226 0.19375 0.19921 0.20109 0.20378 0.20650 0.21126 0.21431 0.21778 0.22135 0.22410 0.22746 0.23061 0.23200 0.23558 0.23751 0.24071 0.24555 0.24869 0.25103 0.25215 0.25560 0.25633 0.25879 0.26410 0.26731 0.26754 0.27076 0.27176 0.27392 0.27837 0.27950 0.28171 0.28403 0.28650 0.29039 0.29303 0.29415 0.29534 0.29742 0.29937 0.30183 0.30372 0.30652 0.30774 0.30899 0.31113 0.31702 0.32174 0.32770 0.32835 0.33420 0.34039 0.34639 0.35471 0.35956 0.36724 0.37534 0.38236 0.39478 0.40153 0.41370 0.43087 0.43634 0.44252 0.44581 0.45653 0.46300 0.46942 0.47522 0.48137 0.49230 0.49706 0.50370 0.51643 0.51848 0.52544 0.52768 0.53210 0.53786 0.54157 0.54313 0.54847 0.55747 0.55970 0.56213 0.56737 0.57604 0.57780 0.58214 0.58584 0.58881 0.59464 0.60552 0.61298 0.61454 0.61816 0.62252 0.63481 0.64094 0.64466 0.64774 0.65123 0.65918 0.66320 0.66462 0.67046 0.67337 0.67771 0.68812 0.68921 0.69925 0.70339 0.71051 0.72191 0.72891 0.75500 0.76587 0.78510 0.79199 0.94415 0.95597 0.96412 0.96704 0.97178 0.98602 0.99075 0.99099 0.99912 1.00401 1.00859 1.01004 1.01679 1.01942 1.02614 1.03036 1.03248 1.03712 1.03997 1.04749 1.04986 1.05357 1.05976 1.06344 1.06507 1.06915 1.07204 1.07675 1.08040 1.08266 1.08850 1.09274 1.09892 1.10275 1.10315 1.10662 1.11092 1.11433 1.11723 1.12175 1.12623 1.12751 1.12880 1.13521 1.14348 1.14883 1.15463 1.15678 1.16133 1.16779 1.16995 1.17128 1.18218 1.19054 1.19527 1.19962 1.21153 1.22802 1.23776 1.24330 1.25500 1.26292 1.26826 1.27626 1.28088 1.28508 1.29819 1.30245 1.30676 1.31470 1.31849 1.32175 1.32458 1.32920 1.33232 1.33909 1.34378 1.34851 1.35374 1.36001 1.36631 1.37165 1.38167 1.38497 1.38888 1.39228 1.39529 1.40126 1.40984 1.41482 1.41639 1.42374 1.42663 1.43012 1.44044 1.44754 1.45538 1.46174 1.46465 1.46823 1.47699 1.47911 1.48267 1.49206 1.49826 1.50677 1.51075 1.52010 1.52273 1.53486 1.54149 1.54844 1.55338 1.56685 1.56903 1.57931 1.58578 1.58895 1.59397 1.61034 1.61385 1.61912 1.62671 1.63412 1.63902 1.64778 1.65426 1.66584 1.67073 1.67706 1.68232 1.68621 1.69416 1.70213 1.70342 1.70807 1.71453 1.72210 1.72840 1.74136 1.74457 1.75163 1.75534 1.76598 1.76811 1.77456 1.77596 1.78146 1.80110 1.80460 1.80856 1.81961 1.82205 1.82953 1.83309 1.84210 1.85697 1.86472 1.87887 1.91473 2.02986 2.03364 2.04429 2.04755 2.05487 2.05514 2.06115 2.08576 2.18598 2.19616 2.20743 2.21743 2.23231 2.26037 2.26958 2.30134 2.30905 2.31899 2.32670 2.32924 2.33733 2.34389 2.35385 2.36428 2.36994 2.37290 2.38211 2.38986 2.39182 2.40126 2.41894 2.42576 2.43197 2.45090 2.46399 2.47696 2.48765 2.50712 2.51062 2.54863 2.57279 2.57739 2.58934 2.59506 2.59755 2.61573 2.62215 2.66659 2.67430 2.69130 2.70555 2.71709 2.71860 2.72825 2.73227 2.73865 2.74305 2.74455 2.75318 2.75837 2.77038 2.77444 2.77746 2.78769 2.78854 2.80731 2.81167 2.81641 2.83242 2.84022 2.84199 2.86058 2.86764 2.87327 2.87784 2.89767 2.92290 2.95967 2.97406 2.99009 3.07089 3.07488 3.07768 3.07998 3.08506 3.08779 3.09059 3.09618 3.09753 3.10135 3.10315 3.11085 3.11388 3.11527 3.11714 3.12432 3.12850 3.13145 3.13414 3.13550 3.14020 3.14211 3.14676 3.14796 3.14934 3.15442 3.15559 3.16097 3.16526 3.16629 3.17055 3.17754 3.18049 3.18340 3.19021 3.19517 3.20054 3.21234 3.22314 3.23703 3.29873 3.30054 3.30645 3.30783 3.31253 3.31919 3.32580 3.32929 3.33150 3.33719 3.33963 3.34483 3.35038 3.35609 3.36284 3.36804 3.37939 3.38759 3.38993 3.40104 3.70077 3.70392 3.70500 3.71163 3.71448 3.72385 3.72831 3.73521 3.73797 3.74674 3.74883 3.75871 3.76408 3.76721 3.77194 3.78373 3.78980 3.79330 3.81546 3.85895 3.91124 3.91176 3.92246 3.92841 3.92951 3.93193 3.93230 3.94080 3.94431 3.94615 3.94948 3.95777 3.96050 3.96704 3.97008 3.98380 3.98562 4.00924 4.04899 4.05748 4.99393 5.01400 5.02130 5.02763 5.03079 5.03523 5.03790 5.04146 5.04867 5.05022 5.05785 5.06070 5.06653 5.07802 5.10334 5.11482 5.13887 5.14323 5.24090 5.24964 5.37349 5.39509 5.39881 5.41508 5.41937 5.42986 5.43151 5.44147 5.45488 5.45785 5.46764 5.47813 5.49065 5.50699 5.51814 5.53520 5.54503 5.55795 5.57978 5.60501 5.65354 5.65760 5.66146 5.66575 5.66993 5.67988 5.68530 5.68666 5.69016 5.71749 5.72272 5.73258 5.74572 5.75269 5.75936 5.78944 5.79806 5.80921 5.82718 5.83577 49.88377 49.88676 49.89700 49.90237 49.90892 49.91334 49.92033 49.92451 49.92862 49.93145 49.93586 49.94528 49.95013 49.95596 49.96618 49.97322 49.97478 49.97906 49.99359 50.00700</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.841333 0.420372 0.418342 0.393342 0.378015 0.404125 -0.792178 0.450668 -0.838583 0.438655 0.338797 0.414428 -0.801888 0.420163 -0.761574 0.379470 -0.781618 0.379917 -0.744883 0.409867 0.337513 -0.880078 0.452094 0.488784 -0.753491 0.316747 0.442657 -0.747349 0.382671 0.352648 -0.693948 0.302332 0.409108 -0.779971 0.421520 0.339559 -0.785798 0.397709 0.388713 -0.741414 0.380026 0.384163 -0.885758 0.419775 0.412918 -0.772473 0.416894 0.339754 -0.774146 0.403891 0.356509 -0.794541 0.392176 0.412925 -0.793337 0.348018 0.420379 -0.892846 0.441151 0.450408</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 7 9 13 15 17 19 22 25 28 31 34 37 40 43 46 49 52 55 58</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O O O O O O O O O O O O O O O</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.002619 -0.002714 0.014500 -0.003709 0.011238 0.002425 0.002497 0.060800 0.005913 -0.012030 0.017492 -0.018891 0.000624 0.022775 -0.053065 -0.015825 -0.013746 0.010561 -0.024940 -0.001287</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">5.59824296e-01 1.61684054e+00 -1.90213466e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">2.30110425e+02 -2.72569802e-02 2.25503483e+02 2.43418429e+00 4.16256811e-01 2.27267973e+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">-4.6279 -0.0008 0.0009 0.0011 3.4308 7.3736 30.5022 35.3408 36.9917</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="174">30.4495 35.2331 36.8743 40.8830 45.2433 50.1578 52.1305 57.2055 57.7320 61.5703 62.6963 64.0245 66.2068 67.8542 71.5277 75.9685 79.8915 80.4258 85.1422 89.4925 93.7511 108.1425 118.7096 136.7767 139.9040 146.6616 152.8225 156.2544 163.8882 165.3802 170.2373 180.7763 184.6895 188.5155 196.3329 197.9824 204.0683 211.4244 215.5200 220.2689 223.8416 229.3935 234.9564 238.0177 243.1741 245.2528 254.4804 255.8339 257.6131 263.4387 267.1658 271.5564 271.9914 276.9149 278.5106 283.6656 290.0290 299.3683 307.6536 308.3349 309.9503 384.9810 409.7446 418.3150 441.2394 456.8227 458.5335 469.8587 482.3135 484.7806 497.0890 499.9694 502.2767 507.5388 532.1105 558.6532 570.0630 573.5713 583.0623 589.0664 597.7459 606.7786 608.5092 611.3727 618.7013 622.7226 641.4123 658.3310 665.4654 672.8422 674.0801 689.2898 697.5143 701.9454 706.3786 719.7366 733.5341 741.0019 750.0859 751.4085 765.9292 777.7902 783.1924 786.2129 802.1143 804.2672 827.5953 834.2036 858.2458 864.3461 883.3070 899.6547 925.0766 944.7971 1604.9052 1607.0656 1607.8656 1609.4994 1614.4868 1620.0970 1621.2445 1629.2375 1629.9587 1632.5559 1633.4680 1643.2758 1645.9979 1646.9360 1650.3575 1651.4229 1658.1173 1667.4641 1668.0379 1671.2158 3211.0171 3243.9210 3251.5305 3264.4975 3300.2215 3301.3134 3343.3639 3356.9489 3378.2972 3394.2600 3395.1292 3405.3710 3413.3957 3419.8874 3433.4268 3442.8424 3451.1333 3463.3058 3470.9752 3480.2916 3485.3433 3494.1100 3514.6809 3537.2591 3542.4918 3547.5149 3558.6296 3570.9059 3573.6989 3590.0797 3608.0193 3716.7736 3803.4387 3824.2650 3827.5014 3831.0869 3832.4653 3832.7169 3833.4009 3836.6187</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">6.1179 6.1442 6.3416 6.1823 6.3511 6.2869 6.4507 6.5904 6.5994 6.3517 6.8042 6.6815 6.5639 6.7027 6.2948 7.0374 6.4759 6.2181 7.0543 6.4446 6.6393 6.1505 6.5843 6.0532 6.0502 5.7173 5.7001 6.1632 5.2753 4.9402 5.7065 4.8133 4.0796 5.6185 5.1525 5.4959 4.8788 5.4156 3.7489 4.5672 4.8700 4.5871 6.2982 5.1874 2.6411 2.1038 1.9747 1.4179 1.8396 3.7686 2.5426 1.6485 2.8835 1.9887 1.9088 2.5495 4.4394 4.3797 2.5365 1.5249 5.5890 1.0665 1.0654 1.0522 1.0437 1.0500 1.0492 1.0525 1.0578 1.0438 1.0463 1.0599 1.0514 1.0514 1.0426 1.0367 1.0348 1.0339 1.0345 1.0406 1.0422 1.0480 1.0475 1.0337 1.0457 1.0406 1.0542 1.0580 1.0490 1.0584 1.0415 1.0438 1.0418 1.0519 1.0469 1.0520 1.0485 1.0444 1.0389 1.0426 1.0428 1.0403 1.0392 1.0420 1.0405 1.0436 1.0474 1.0456 1.0378 1.0447 1.0372 1.0343 1.0377 1.0299 1.0775 1.0728 1.0724 1.0782 1.0763 1.0714 1.0732 1.0730 1.0723 1.0717 1.0704 1.0703 1.0692 1.0685 1.0703 1.0660 1.0676 1.0701 1.0679 1.0664 1.0674 1.0669 1.0638 1.0634 1.0679 1.0657 1.0629 1.0677 1.0711 1.0670 1.0809 1.0637 1.0618 1.0626 1.0618 1.0616 1.0568 1.0669 1.0786 1.0639 1.0689 1.0689 1.0636 1.0546 1.0501 1.0705 1.0537 1.0713 1.0844 1.0791 1.0793 1.0665 1.0668 1.0672 1.0661 1.0662 1.0669 1.0668 1.0664 1.0673</array>
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               </atomArray>
               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.988</scalar>
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            <formula convention="iupac:inchi" inline="InChI=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7236,-2.5281,-1.631;.1254,-2.5595,-2.1237;-1.3611,-2.1105,-2.2495;-.6351,-.4525,-3.8751;2.3294,.4676,1.974;-.6237,-3.3596,-.0043;-2.3086,-1.101,-3.3963;-2.9841,-.5872,-2.8898;.9614,1.3225,-1.8576;.7347,.9047,-2.7195;-2.7976,-1.5943,-4.0663;.4845,.7631,-1.1954;3.0618,1.0829,1.7742;3.2381,.9702,.8167;.2887,-.1989,-4.0705;.8165,-.9663,-3.7727;-.392,-3.795,.8389;-.8356,-3.2721,1.5356;-1.3351,-2.1718,2.9614;-.5228,-1.6196,2.8953;-1.2687,-2.6348,3.8062;-.3606,-.2463,-.095;-.4936,-1.0902,-.5829;-1.2549,.1558,.0147;-4.1352,.2585,-1.9055;-4.4211,1.0796,-2.3245;-3.6898,.5352,-1.0719;2.1294,-2.7131,1.3759;1.2733,-3.1439,1.1551;1.8668,-1.9028,1.841;-1.9669,3.5602,.7923;-1.6398,3.4217,1.6917;-1.1578,3.6535,.2451;-.4597,1.9937,3.3619;.1771,2.5343,2.8279;-.3127,2.2488,4.2812;1.3961,3.3107,1.8774;1.0746,3.4704,.9675;2.0434,2.5749,1.7988;-2.7385,.3055,3.0242;-2.3525,-.5919,3.053;-1.9777,.9012,3.1616;-2.771,.9634,.3475;-2.5239,1.9128,.437;-2.8971,.6585,1.275;3.4592,.7941,-.9644;2.5953,1.04,-1.3789;4.1384,1.311,-1.4145;.3523,3.7066,-.7075;.5638,2.9157,-1.2565;.6109,4.4802,-1.2228;3.4128,-1.9797,-.9704;3.4875,-1.0028,-.952;2.9532,-2.2243,-.1361;1.68,-2.4004,-2.99;1.9699,-3.1692,-3.4957;2.3479,-2.2736,-2.2664;.6919,-.3875,2.3899;.3171,-.3346,1.4752;.3254,.3967,2.8504;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2024</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(H40O20)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3bj</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">output=wfx</scalar>
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            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
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               <bondArray/>
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                  <scalar units="unit:dalton">319.988</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6283,1.0712,1.2372;-3.2149,.4869,.7091;-2.6518,1.9379,.7772;-2.9447,2.0751,-1.634;1.1613,-2.8546,.0049;-2.0067,.2581,2.7539;-2.6021,3.3531,-.3303;-1.7382,3.8197,-.2172;-.733,-.0101,-2.3624;-1.5711,.4973,-2.4572;-3.285,4.0172,-.1749;-.4946,.1107,-1.4098;1.2315,-3.386,-.8122;.4209,-3.1799,-1.3231;-3.1509,1.3324,-2.2355;-3.5578,.659,-1.6548;-1.7316,-.3282,3.4851;-.7809,-.1477,3.6236;1.0836,-.1487,3.7521;1.1906,-.8119,3.0326;1.3828,-.5872,4.5587;-.1367,.3519,.2509;-1.0004,.5851,.6604;.4213,1.1643,.296;-.1973,4.564,.0666;.0966,5.0694,-.7013;.4758,3.8545,.1822;-1.2672,-2.7405,2.1504;-1.4936,-1.9124,2.6302;-.3444,-2.6065,1.8814;3.3483,1.8342,-1.6237;3.8314,1.167,-1.1172;2.8121,1.3198,-2.2645;3.8354,-.7075,.5282;3.6386,-1.0269,-.3894;4.6303,-1.1804,.8049;3.1478,-1.6911,-1.9093;2.6692,-1.0229,-2.4396;2.4586,-2.3222,-1.6035;3.0663,1.3462,2.3578;2.4157,.8962,2.9315;3.3617,.6539,1.7364;1.5548,2.4956,.3597;2.169,2.3255,-.3916;2.063,2.2155,1.1549;-1.0391,-2.6957,-2.2646;-.9693,-1.7191,-2.4059;-1.2008,-3.0892,-3.1306;1.7834,.3209,-3.3298;.8247,.2687,-3.1063;1.8428,.3622,-4.2919;-2.8144,-2.9168,-.1442;-2.1917,-2.8987,-.9006;-2.2531,-2.8495,.6605;-4.1238,-.5764,-.4026;-5.0561,-.7154,-.1968;-3.6816,-1.4602,-.307;1.3166,-1.6044,1.4185;.7791,-.8957,.9839;2.2449,-1.3761,1.2003;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/20H2O/water/CONF44/opt-</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">Wavefunction 20H2O/ CONF44 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="60">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="60">16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="60">15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="60">0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="60">5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">700</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">680</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">680</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1040</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">700</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2390.7003812138</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0706180585</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1729639 0.1515176 0.1418169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   680 RedAO= T EigKep=  5.56D-05  NBF=   680</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   680 1.00D-06 EigRej= -1.00D+00 NBFU=   680</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   695   695   695   695   695 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </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="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">-1529.64873403910</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1529.64873404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524455139619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395046015330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950294444435e+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">NGot=  1415577600 LenX=  1414583434 LenY=  1414092734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT753.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Feb 13 22:21:05 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-19.13051 -19.13038 -19.12825 -19.12819 -19.12809 -19.12608 -19.12389 -19.12360 -19.12124 -19.11971 -19.11848 -19.11786 -19.11692 -19.11669 -19.11648 -19.11418 -19.11345 -19.11302 -19.11261 -19.11101 -1.03173 -1.02571 -1.02429 -1.02272 -1.01802 -1.01770 -1.01644 -1.01530 -1.01158 -1.00819 -1.00744 -1.00607 -1.00321 -1.00208 -0.99765 -0.99376 -0.99203 -0.98986 -0.98922 -0.98791 -0.54654 -0.54410 -0.54061 -0.54010 -0.53890 -0.53728 -0.53510 -0.53424 -0.53381 -0.53217 -0.53097 -0.52787 -0.52666 -0.52614 -0.52437 -0.52284 -0.52217 -0.52105 -0.51831 -0.51621 -0.44900 -0.44242 -0.43695 -0.43466 -0.42999 -0.41980 -0.41879 -0.41205 -0.40770 -0.40275 -0.39772 -0.39669 -0.39098 -0.38676 -0.38521 -0.38339 -0.37954 -0.37493 -0.37292 -0.36254 -0.33129 -0.33040 -0.32984 -0.32924 -0.32841 -0.32650 -0.32613 -0.32555 -0.32304 -0.32180 -0.32118 -0.32009 -0.31906 -0.31763 -0.31703 -0.31496 -0.31466 -0.31407 -0.31175 -0.31137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="580">-0.00520 0.02137 0.02606 0.02767 0.05058 0.05450 0.06018 0.06227 0.07344 0.08067 0.08225 0.08790 0.09321 0.10203 0.10374 0.10572 0.10885 0.12140 0.12331 0.12581 0.12717 0.13082 0.13238 0.13501 0.13863 0.14514 0.14701 0.14946 0.15576 0.15837 0.16246 0.16498 0.16654 0.16934 0.17479 0.17775 0.18023 0.18188 0.18694 0.18923 0.19226 0.19375 0.19921 0.20109 0.20378 0.20650 0.21126 0.21431 0.21778 0.22135 0.22410 0.22746 0.23061 0.23200 0.23558 0.23751 0.24071 0.24555 0.24869 0.25103 0.25215 0.25560 0.25633 0.25879 0.26410 0.26731 0.26754 0.27076 0.27176 0.27392 0.27837 0.27950 0.28171 0.28403 0.28650 0.29039 0.29303 0.29415 0.29534 0.29742 0.29937 0.30183 0.30372 0.30652 0.30774 0.30899 0.31113 0.31702 0.32174 0.32770 0.32835 0.33420 0.34039 0.34639 0.35471 0.35956 0.36724 0.37534 0.38236 0.39478 0.40153 0.41370 0.43087 0.43634 0.44252 0.44581 0.45653 0.46300 0.46942 0.47522 0.48137 0.49230 0.49706 0.50370 0.51643 0.51848 0.52544 0.52768 0.53210 0.53786 0.54157 0.54313 0.54847 0.55747 0.55970 0.56213 0.56737 0.57604 0.57780 0.58214 0.58584 0.58881 0.59464 0.60552 0.61298 0.61454 0.61816 0.62252 0.63481 0.64094 0.64466 0.64774 0.65123 0.65918 0.66320 0.66462 0.67046 0.67337 0.67771 0.68812 0.68921 0.69925 0.70339 0.71051 0.72191 0.72891 0.75500 0.76587 0.78510 0.79199 0.94415 0.95597 0.96412 0.96704 0.97178 0.98602 0.99075 0.99099 0.99912 1.00401 1.00859 1.01004 1.01679 1.01942 1.02614 1.03036 1.03248 1.03712 1.03997 1.04749 1.04986 1.05357 1.05976 1.06344 1.06507 1.06915 1.07204 1.07675 1.08040 1.08266 1.08850 1.09274 1.09892 1.10275 1.10315 1.10662 1.11092 1.11433 1.11723 1.12175 1.12623 1.12751 1.12880 1.13521 1.14348 1.14883 1.15463 1.15678 1.16133 1.16779 1.16995 1.17128 1.18218 1.19054 1.19527 1.19962 1.21153 1.22802 1.23776 1.24330 1.25500 1.26292 1.26826 1.27626 1.28088 1.28508 1.29819 1.30245 1.30676 1.31470 1.31849 1.32175 1.32458 1.32920 1.33232 1.33909 1.34378 1.34851 1.35374 1.36001 1.36631 1.37165 1.38167 1.38497 1.38888 1.39228 1.39529 1.40126 1.40984 1.41482 1.41639 1.42374 1.42663 1.43012 1.44044 1.44754 1.45538 1.46174 1.46465 1.46823 1.47699 1.47911 1.48267 1.49206 1.49826 1.50677 1.51075 1.52010 1.52273 1.53486 1.54149 1.54844 1.55338 1.56685 1.56903 1.57931 1.58578 1.58895 1.59397 1.61034 1.61385 1.61912 1.62671 1.63412 1.63902 1.64778 1.65426 1.66584 1.67073 1.67706 1.68232 1.68621 1.69416 1.70213 1.70342 1.70807 1.71453 1.72210 1.72840 1.74136 1.74457 1.75163 1.75534 1.76598 1.76811 1.77456 1.77596 1.78146 1.80110 1.80460 1.80856 1.81961 1.82205 1.82953 1.83309 1.84210 1.85697 1.86472 1.87887 1.91473 2.02986 2.03364 2.04429 2.04755 2.05487 2.05514 2.06115 2.08576 2.18598 2.19616 2.20743 2.21743 2.23231 2.26037 2.26958 2.30134 2.30905 2.31899 2.32670 2.32924 2.33733 2.34389 2.35385 2.36428 2.36994 2.37290 2.38211 2.38986 2.39182 2.40126 2.41894 2.42576 2.43197 2.45090 2.46399 2.47696 2.48765 2.50712 2.51062 2.54863 2.57279 2.57739 2.58934 2.59506 2.59755 2.61573 2.62215 2.66659 2.67430 2.69130 2.70555 2.71709 2.71860 2.72825 2.73227 2.73865 2.74305 2.74455 2.75318 2.75837 2.77038 2.77444 2.77746 2.78769 2.78854 2.80731 2.81167 2.81641 2.83242 2.84022 2.84199 2.86058 2.86764 2.87327 2.87784 2.89767 2.92290 2.95967 2.97406 2.99009 3.07089 3.07488 3.07768 3.07998 3.08506 3.08779 3.09059 3.09618 3.09753 3.10135 3.10315 3.11085 3.11388 3.11527 3.11714 3.12432 3.12850 3.13145 3.13414 3.13550 3.14020 3.14211 3.14676 3.14796 3.14934 3.15442 3.15559 3.16097 3.16526 3.16629 3.17055 3.17754 3.18049 3.18340 3.19021 3.19517 3.20054 3.21234 3.22314 3.23703 3.29873 3.30054 3.30645 3.30783 3.31253 3.31919 3.32580 3.32929 3.33150 3.33719 3.33963 3.34483 3.35038 3.35609 3.36284 3.36804 3.37939 3.38759 3.38993 3.40104 3.70077 3.70392 3.70500 3.71163 3.71448 3.72385 3.72831 3.73521 3.73797 3.74674 3.74883 3.75871 3.76408 3.76721 3.77194 3.78373 3.78980 3.79330 3.81546 3.85895 3.91124 3.91176 3.92246 3.92841 3.92951 3.93193 3.93230 3.94080 3.94431 3.94615 3.94948 3.95777 3.96050 3.96704 3.97008 3.98380 3.98562 4.00924 4.04899 4.05748 4.99393 5.01400 5.02130 5.02763 5.03079 5.03523 5.03790 5.04146 5.04867 5.05022 5.05785 5.06070 5.06653 5.07802 5.10334 5.11482 5.13887 5.14323 5.24090 5.24964 5.37349 5.39509 5.39881 5.41508 5.41937 5.42986 5.43151 5.44147 5.45488 5.45785 5.46764 5.47813 5.49065 5.50699 5.51814 5.53520 5.54503 5.55795 5.57978 5.60501 5.65354 5.65760 5.66146 5.66575 5.66993 5.67988 5.68530 5.68666 5.69016 5.71749 5.72272 5.73258 5.74572 5.75269 5.75936 5.78944 5.79806 5.80921 5.82718 5.83577 49.88377 49.88676 49.89700 49.90237 49.90892 49.91334 49.92033 49.92451 49.92862 49.93145 49.93586 49.94528 49.95013 49.95596 49.96618 49.97322 49.97478 49.97906 49.99359 50.00700</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.841333 0.420372 0.418342 0.393342 0.378015 0.404125 -0.792178 0.450668 -0.838583 0.438655 0.338797 0.414428 -0.801888 0.420163 -0.761574 0.379470 -0.781617 0.379917 -0.744883 0.409867 0.337513 -0.880078 0.452095 0.488784 -0.753491 0.316747 0.442657 -0.747349 0.382671 0.352648 -0.693948 0.302332 0.409108 -0.779971 0.421520 0.339559 -0.785798 0.397709 0.388713 -0.741414 0.380026 0.384163 -0.885759 0.419775 0.412918 -0.772473 0.416893 0.339754 -0.774146 0.403891 0.356509 -0.794541 0.392176 0.412925 -0.793337 0.348018 0.420379 -0.892846 0.441151 0.450408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4229 4.1096 -4.8347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3644 -163.4150 -134.9327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5396 -18.5110 9.9714 -22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.6746 185.1847 -99.7264 -54.8161 -0.1955 36.1168 87.5753 -49.3048 -68.7122 -77.8173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3998.2997 -3941.6351 -2675.0778 -364.6019 97.2089 -308.1204 -115.9181 156.3524 48.1188 -1539.6829 -1614.2829 -1190.6847 -50.0913 133.2471 -4.2620</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="580">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="100">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON19</scalar>
                           <formula concise="H 40.0 O 20.0" formalCharge="0">
                              <atomArray count="40.0 20.0" elementType="H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">13-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction 20H2O/ CONF44 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1529.648734</scalar>
                           <scalar dataType="xsd:string">RMSD=1.505e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.0004611,1.9606934,-1.3040128</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-17.7246071,-5.9410107,23.6656178,10.1814258,-1.0994747,0.2588616</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(H40O20)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7235858454</scalar>
                           <scalar dataType="xsd:string">-2.5281467967</scalar>
                           <scalar dataType="xsd:string">-1.6310369539</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1254093433</scalar>
                           <scalar dataType="xsd:string">-2.559548089</scalar>
                           <scalar dataType="xsd:string">-2.123678756</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3610544848</scalar>
                           <scalar dataType="xsd:string">-2.1104970454</scalar>
                           <scalar dataType="xsd:string">-2.2494543474</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6350902585</scalar>
                           <scalar dataType="xsd:string">-0.452499565</scalar>
                           <scalar dataType="xsd:string">-3.8750942968</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3294054456</scalar>
                           <scalar dataType="xsd:string">0.467550091</scalar>
                           <scalar dataType="xsd:string">1.9740078107</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6237056129</scalar>
                           <scalar dataType="xsd:string">-3.3596464809</scalar>
                           <scalar dataType="xsd:string">-0.0042918519</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3085823454</scalar>
                           <scalar dataType="xsd:string">-1.1010011781</scalar>
                           <scalar dataType="xsd:string">-3.3962948624</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9840768086</scalar>
                           <scalar dataType="xsd:string">-0.5871722715</scalar>
                           <scalar dataType="xsd:string">-2.8898395938</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.9614253512</scalar>
                           <scalar dataType="xsd:string">1.3225486487</scalar>
                           <scalar dataType="xsd:string">-1.8575946004</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.7346785541</scalar>
                           <scalar dataType="xsd:string">0.904715836</scalar>
                           <scalar dataType="xsd:string">-2.7194622715</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.7976021796</scalar>
                           <scalar dataType="xsd:string">-1.5943178031</scalar>
                           <scalar dataType="xsd:string">-4.0663455254</scalar>
                        </list>
                        <list type="molecule">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                  <atom elementType="H" id="a57" x3="-3.681615" y3="-1.460211" z3="-0.306967">
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                  <atom elementType="O" id="a58" x3="1.316628" y3="-1.604403" z3="1.418525">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H" id="a59" x3="0.779142" y3="-0.895743" z3="0.983936">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H" id="a60" x3="2.24486" y3="-1.376084" z3="1.20028">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="H40O20"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.988</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/20O.40H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;28;31;34;37;40;43;46;49;52;55;58;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;29;30;32;33;35;36;38;39;41;42;44;45;47;48;50;51;53;54;56;57;59;60/rA:60nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6283,1.0712,1.2372;-3.2149,.4869,.7091;-2.6518,1.9379,.7772;-2.9447,2.0751,-1.634;1.1613,-2.8546,.0049;-2.0067,.2581,2.7539;-2.6021,3.3531,-.3303;-1.7382,3.8197,-.2172;-.733,-.0101,-2.3624;-1.5711,.4973,-2.4572;-3.285,4.0172,-.1749;-.4946,.1107,-1.4098;1.2315,-3.386,-.8122;.4209,-3.1799,-1.3231;-3.1509,1.3324,-2.2355;-3.5578,.659,-1.6548;-1.7316,-.3282,3.4851;-.7809,-.1477,3.6236;1.0836,-.1487,3.7521;1.1906,-.8119,3.0326;1.3828,-.5872,4.5587;-.1367,.3519,.2509;-1.0004,.5851,.6604;.4213,1.1643,.296;-.1973,4.564,.0666;.0966,5.0694,-.7013;.4758,3.8545,.1822;-1.2672,-2.7405,2.1504;-1.4936,-1.9124,2.6302;-.3444,-2.6065,1.8814;3.3483,1.8342,-1.6237;3.8314,1.167,-1.1172;2.8121,1.3198,-2.2645;3.8354,-.7075,.5282;3.6386,-1.0269,-.3894;4.6303,-1.1804,.8049;3.1478,-1.6911,-1.9093;2.6692,-1.0229,-2.4396;2.4586,-2.3222,-1.6035;3.0663,1.3462,2.3578;2.4157,.8962,2.9315;3.3617,.6539,1.7364;1.5548,2.4956,.3597;2.169,2.3255,-.3916;2.063,2.2155,1.1549;-1.0391,-2.6957,-2.2646;-.9693,-1.7191,-2.4059;-1.2008,-3.0892,-3.1306;1.7834,.3209,-3.3298;.8247,.2687,-3.1063;1.8428,.3622,-4.2919;-2.8144,-2.9168,-.1442;-2.1917,-2.8987,-.9006;-2.2531,-2.8495,.6605;-4.1238,-.5764,-.4026;-5.0561,-.7154,-.1968;-3.6816,-1.4602,-.307;1.3166,-1.6044,1.4185;.7791,-.8957,.9839;2.2449,-1.3761,1.2003;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/20H2O/water/CONF44/opt-</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,163=2,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">Wavefunction 20H2O/ CONF44 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="60">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</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="60">16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="60">15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="60">0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="60">5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </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">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">700</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">680</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">680</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1040</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">700</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">100</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2390.7003812138</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0706180585</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1729639 0.1515176 0.1418169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   680 RedAO= T EigKep=  5.56D-05  NBF=   680</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   680 1.00D-06 EigRej= -1.00D+00 NBFU=   680</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   695   695   695   695   695 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </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="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">-1529.64873403910</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1529.64873404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.524455139619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395046015330e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950294444435e+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">NGot=  1415577600 LenX=  1414583434 LenY=  1414092734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT69010.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 01:05:43 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-19.13051 -19.13038 -19.12825 -19.12819 -19.12809 -19.12608 -19.12389 -19.12360 -19.12124 -19.11971 -19.11848 -19.11786 -19.11692 -19.11669 -19.11648 -19.11418 -19.11345 -19.11302 -19.11261 -19.11101 -1.03173 -1.02571 -1.02429 -1.02272 -1.01802 -1.01770 -1.01644 -1.01530 -1.01158 -1.00819 -1.00744 -1.00607 -1.00321 -1.00208 -0.99765 -0.99376 -0.99203 -0.98986 -0.98922 -0.98791 -0.54654 -0.54410 -0.54061 -0.54010 -0.53890 -0.53728 -0.53510 -0.53424 -0.53381 -0.53217 -0.53097 -0.52787 -0.52666 -0.52614 -0.52437 -0.52284 -0.52217 -0.52105 -0.51831 -0.51621 -0.44900 -0.44242 -0.43695 -0.43466 -0.42999 -0.41980 -0.41879 -0.41205 -0.40770 -0.40275 -0.39772 -0.39669 -0.39098 -0.38676 -0.38521 -0.38339 -0.37954 -0.37493 -0.37292 -0.36254 -0.33129 -0.33040 -0.32984 -0.32924 -0.32841 -0.32650 -0.32613 -0.32555 -0.32304 -0.32180 -0.32118 -0.32009 -0.31906 -0.31763 -0.31703 -0.31496 -0.31466 -0.31407 -0.31175 -0.31137</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="580">-0.00520 0.02137 0.02606 0.02767 0.05058 0.05450 0.06018 0.06227 0.07344 0.08067 0.08225 0.08790 0.09321 0.10203 0.10374 0.10572 0.10885 0.12140 0.12331 0.12581 0.12717 0.13082 0.13238 0.13501 0.13863 0.14514 0.14701 0.14946 0.15576 0.15837 0.16246 0.16498 0.16654 0.16934 0.17479 0.17775 0.18023 0.18188 0.18694 0.18923 0.19226 0.19375 0.19921 0.20109 0.20378 0.20650 0.21126 0.21431 0.21778 0.22135 0.22410 0.22746 0.23061 0.23200 0.23558 0.23751 0.24071 0.24555 0.24869 0.25103 0.25215 0.25560 0.25633 0.25879 0.26410 0.26731 0.26754 0.27076 0.27176 0.27392 0.27837 0.27950 0.28171 0.28403 0.28650 0.29039 0.29303 0.29415 0.29534 0.29742 0.29937 0.30183 0.30372 0.30652 0.30774 0.30899 0.31113 0.31702 0.32174 0.32770 0.32835 0.33420 0.34039 0.34639 0.35471 0.35956 0.36724 0.37534 0.38236 0.39478 0.40153 0.41370 0.43087 0.43634 0.44252 0.44581 0.45653 0.46300 0.46942 0.47522 0.48137 0.49230 0.49706 0.50370 0.51643 0.51848 0.52544 0.52768 0.53210 0.53786 0.54157 0.54313 0.54847 0.55747 0.55970 0.56213 0.56737 0.57604 0.57780 0.58214 0.58584 0.58881 0.59464 0.60552 0.61298 0.61454 0.61816 0.62252 0.63481 0.64094 0.64466 0.64774 0.65123 0.65918 0.66320 0.66462 0.67046 0.67337 0.67771 0.68812 0.68921 0.69925 0.70339 0.71051 0.72191 0.72891 0.75500 0.76587 0.78510 0.79199 0.94415 0.95597 0.96412 0.96704 0.97178 0.98602 0.99075 0.99099 0.99912 1.00401 1.00859 1.01004 1.01679 1.01942 1.02614 1.03036 1.03248 1.03712 1.03997 1.04749 1.04986 1.05357 1.05976 1.06344 1.06507 1.06915 1.07204 1.07675 1.08040 1.08266 1.08850 1.09274 1.09892 1.10275 1.10315 1.10662 1.11092 1.11433 1.11723 1.12175 1.12623 1.12751 1.12880 1.13521 1.14348 1.14883 1.15463 1.15678 1.16133 1.16779 1.16995 1.17128 1.18218 1.19054 1.19527 1.19962 1.21153 1.22802 1.23776 1.24330 1.25500 1.26292 1.26826 1.27626 1.28088 1.28508 1.29819 1.30245 1.30676 1.31470 1.31849 1.32175 1.32458 1.32920 1.33232 1.33909 1.34378 1.34851 1.35374 1.36001 1.36631 1.37165 1.38167 1.38497 1.38888 1.39228 1.39529 1.40126 1.40984 1.41482 1.41639 1.42374 1.42663 1.43012 1.44044 1.44754 1.45538 1.46174 1.46465 1.46823 1.47699 1.47911 1.48267 1.49206 1.49826 1.50677 1.51075 1.52010 1.52273 1.53486 1.54149 1.54844 1.55338 1.56685 1.56903 1.57931 1.58578 1.58895 1.59397 1.61034 1.61385 1.61912 1.62671 1.63412 1.63902 1.64778 1.65426 1.66584 1.67073 1.67706 1.68232 1.68621 1.69416 1.70213 1.70342 1.70807 1.71453 1.72210 1.72840 1.74136 1.74457 1.75163 1.75534 1.76598 1.76811 1.77456 1.77596 1.78146 1.80110 1.80460 1.80856 1.81961 1.82205 1.82953 1.83309 1.84210 1.85697 1.86472 1.87887 1.91473 2.02986 2.03364 2.04429 2.04755 2.05487 2.05514 2.06115 2.08576 2.18598 2.19616 2.20743 2.21743 2.23231 2.26037 2.26958 2.30134 2.30905 2.31899 2.32670 2.32924 2.33733 2.34389 2.35385 2.36428 2.36994 2.37290 2.38211 2.38986 2.39182 2.40126 2.41894 2.42576 2.43197 2.45090 2.46399 2.47696 2.48765 2.50712 2.51062 2.54863 2.57279 2.57739 2.58934 2.59506 2.59755 2.61573 2.62215 2.66659 2.67430 2.69130 2.70555 2.71709 2.71860 2.72825 2.73227 2.73865 2.74305 2.74455 2.75318 2.75837 2.77038 2.77444 2.77746 2.78769 2.78854 2.80731 2.81167 2.81641 2.83242 2.84022 2.84199 2.86058 2.86764 2.87327 2.87784 2.89767 2.92290 2.95967 2.97406 2.99009 3.07089 3.07488 3.07768 3.07998 3.08506 3.08779 3.09059 3.09618 3.09753 3.10135 3.10315 3.11085 3.11388 3.11527 3.11714 3.12432 3.12850 3.13145 3.13414 3.13550 3.14020 3.14211 3.14676 3.14796 3.14934 3.15442 3.15559 3.16097 3.16526 3.16629 3.17055 3.17754 3.18049 3.18340 3.19021 3.19517 3.20054 3.21234 3.22314 3.23703 3.29873 3.30054 3.30645 3.30783 3.31253 3.31919 3.32580 3.32929 3.33150 3.33719 3.33963 3.34483 3.35038 3.35609 3.36284 3.36804 3.37939 3.38759 3.38993 3.40104 3.70077 3.70392 3.70500 3.71163 3.71448 3.72385 3.72831 3.73521 3.73797 3.74674 3.74883 3.75871 3.76408 3.76721 3.77194 3.78373 3.78980 3.79330 3.81546 3.85895 3.91124 3.91176 3.92246 3.92841 3.92951 3.93193 3.93230 3.94080 3.94431 3.94615 3.94948 3.95777 3.96050 3.96704 3.97008 3.98380 3.98562 4.00924 4.04899 4.05748 4.99393 5.01400 5.02130 5.02763 5.03079 5.03523 5.03790 5.04146 5.04867 5.05022 5.05785 5.06070 5.06653 5.07802 5.10334 5.11482 5.13887 5.14323 5.24090 5.24964 5.37349 5.39509 5.39881 5.41508 5.41937 5.42986 5.43151 5.44147 5.45488 5.45785 5.46764 5.47813 5.49065 5.50699 5.51814 5.53520 5.54503 5.55795 5.57978 5.60501 5.65354 5.65760 5.66146 5.66575 5.66993 5.67988 5.68530 5.68666 5.69016 5.71749 5.72272 5.73258 5.74572 5.75269 5.75936 5.78944 5.79806 5.80921 5.82718 5.83577 49.88377 49.88676 49.89700 49.90237 49.90892 49.91334 49.92033 49.92451 49.92862 49.93145 49.93586 49.94528 49.95013 49.95596 49.96618 49.97322 49.97478 49.97906 49.99359 50.00700</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.841333 0.420372 0.418342 0.393342 0.378015 0.404125 -0.792178 0.450668 -0.838583 0.438655 0.338797 0.414428 -0.801888 0.420163 -0.761574 0.379470 -0.781617 0.379917 -0.744883 0.409867 0.337513 -0.880078 0.452095 0.488784 -0.753491 0.316747 0.442657 -0.747349 0.382671 0.352648 -0.693948 0.302332 0.409108 -0.779971 0.421520 0.339559 -0.785798 0.397709 0.388713 -0.741414 0.380026 0.384163 -0.885759 0.419775 0.412918 -0.772473 0.416893 0.339754 -0.774146 0.403891 0.356509 -0.794541 0.392176 0.412925 -0.793337 0.348018 0.420379 -0.892846 0.441151 0.450408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4229 4.1096 -4.8347</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.3644 -163.4150 -134.9327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5396 -18.5110 9.9714 -22.5618 15.2289 -3.7547</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.6746 185.1847 -99.7264 -54.8161 -0.1955 36.1168 87.5753 -49.3048 -68.7122 -77.8173</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3998.2997 -3941.6351 -2675.0778 -364.6019 97.2089 -308.1204 -115.9181 156.3524 48.1188 -1539.6829 -1614.2829 -1190.6847 -50.0913 133.2471 -4.2620</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="580">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="100">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON19</scalar>
                           <formula concise="H 40.0 O 20.0" formalCharge="0">
                              <atomArray count="40.0 20.0" elementType="H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">14-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction 20H2O/ CONF44water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1529.648734</scalar>
                           <scalar dataType="xsd:string">RMSD=1.505e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.0004611,1.9606934,-1.3040128</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-17.7246071,-5.9410107,23.6656178,10.1814258,-1.0994747,0.2588616</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(H40O20)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7235858454</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0706180585</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">H40O20</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.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1729639 0.1515176 0.1418169</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=  1140 RedAO= T EigKep=  3.32D-05  NBF=  1140</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=  1140 1.00D-06 EigRej= -1.00D+00 NBFU=  1140</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1249  1249  1249  1249  1249 MxSgAt=    60 MxSgA2=    60.</scalar>
                     </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="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">-1529.66426965212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70179485276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037525200635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70193899923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000144146470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70196482559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025826365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70197824842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013422831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70197835649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70197838796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70197838837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1529.70197838822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000146</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">-1529.70197839</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">1.524315960454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.395615146580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.950949510500e+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">NGot=  1415577600 LenX=  1412379834 LenY=  1410790974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14516.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb 14 01:36:04 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-19.13016 -19.13012 -19.12792 -19.12790 -19.12786 -19.12580 -19.12384 -19.12351 -19.12083 -19.11923 -19.11815 -19.11766 -19.11680 -19.11654 -19.11628 -19.11418 -19.11336 -19.11278 -19.11245 -19.11088 -1.03076 -1.02473 -1.02348 -1.02185 -1.01701 -1.01685 -1.01553 -1.01434 -1.01054 -1.00726 -1.00637 -1.00508 -1.00219 -1.00103 -0.99659 -0.99276 -0.99107 -0.98883 -0.98814 -0.98684 -0.54562 -0.54291 -0.53961 -0.53899 -0.53791 -0.53633 -0.53407 -0.53311 -0.53281 -0.53121 -0.52992 -0.52681 -0.52567 -0.52509 -0.52335 -0.52177 -0.52105 -0.52008 -0.51732 -0.51510 -0.44898 -0.44231 -0.43687 -0.43457 -0.42997 -0.41982 -0.41875 -0.41210 -0.40779 -0.40278 -0.39783 -0.39665 -0.39113 -0.38684 -0.38531 -0.38339 -0.37976 -0.37505 -0.37298 -0.36272 -0.33159 -0.33071 -0.32997 -0.32941 -0.32861 -0.32666 -0.32623 -0.32574 -0.32329 -0.32203 -0.32129 -0.32025 -0.31919 -0.31773 -0.31713 -0.31515 -0.31493 -0.31422 -0.31193 -0.31156</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1040">-0.00595 0.02021 0.02477 0.02638 0.04907 0.05300 0.05884 0.06097 0.07212 0.07938 0.08097 0.08657 0.09161 0.10076 0.10277 0.10463 0.10749 0.12024 0.12189 0.12467 0.12584 0.12926 0.13084 0.13332 0.13698 0.14350 0.14549 0.14738 0.15368 0.15657 0.16038 0.16324 0.16382 0.16664 0.17259 0.17491 0.17754 0.17977 0.18353 0.18661 0.18913 0.19007 0.19512 0.19819 0.19970 0.20310 0.20690 0.21076 0.21387 0.21813 0.22038 0.22382 0.22593 0.22840 0.23085 0.23395 0.23734 0.23924 0.24380 0.24638 0.24840 0.25090 0.25182 0.25475 0.25965 0.26266 0.26406 0.26591 0.26706 0.26953 0.27417 0.27551 0.27828 0.27938 0.28204 0.28722 0.28969 0.29023 0.29074 0.29214 0.29555 0.29652 0.30039 0.30118 0.30305 0.30593 0.30642 0.31066 0.31391 0.31808 0.31871 0.32624 0.32899 0.33488 0.34204 0.35129 0.35743 0.36765 0.36952 0.38325 0.39205 0.39983 0.40986 0.41915 0.42236 0.42777 0.43233 0.44262 0.44457 0.45297 0.45939 0.46240 0.47264 0.47888 0.48165 0.48584 0.49095 0.49698 0.50247 0.50498 0.51248 0.51487 0.51886 0.51963 0.52612 0.52989 0.53128 0.53314 0.53430 0.54011 0.54447 0.55223 0.55418 0.55600 0.55962 0.56299 0.56660 0.57079 0.57655 0.57854 0.58219 0.58799 0.59857 0.59896 0.60433 0.60655 0.60808 0.61593 0.61697 0.61751 0.62660 0.63146 0.63236 0.64062 0.64153 0.64510 0.64903 0.65943 0.66245 0.66577 0.66967 0.67347 0.67719 0.68285 0.68811 0.69115 0.69327 0.70081 0.70365 0.70832 0.71549 0.72386 0.72559 0.73183 0.73443 0.74061 0.74630 0.75237 0.75858 0.76005 0.76606 0.76934 0.77604 0.77827 0.78430 0.78784 0.79725 0.80008 0.80814 0.81386 0.81388 0.81917 0.82360 0.83168 0.83461 0.83852 0.83955 0.84339 0.84727 0.85441 0.85771 0.85926 0.86498 0.87000 0.87259 0.87471 0.87699 0.88276 0.88637 0.89075 0.89337 0.89496 0.89689 0.90404 0.90965 0.91058 0.91614 0.91836 0.92125 0.92591 0.92884 0.93018 0.93505 0.93595 0.94069 0.94350 0.94859 0.95060 0.95271 0.96434 0.96575 0.97078 0.97324 0.97359 0.97673 0.98206 0.98825 0.99260 0.99324 0.99897 1.00196 1.00313 1.01015 1.01126 1.01447 1.01894 1.02341 1.02926 1.03038 1.03380 1.03676 1.04190 1.04437 1.04611 1.05011 1.05157 1.05348 1.05687 1.06107 1.06391 1.06722 1.06958 1.07357 1.07905 1.08157 1.08454 1.08662 1.08828 1.09107 1.09886 1.09947 1.10265 1.10667 1.10862 1.11106 1.11490 1.11858 1.12270 1.12595 1.12692 1.13085 1.13468 1.13976 1.14472 1.14662 1.15348 1.15406 1.15916 1.16613 1.16920 1.17763 1.17821 1.17997 1.18313 1.19172 1.19425 1.19607 1.19880 1.20547 1.21222 1.21326 1.22297 1.22745 1.23070 1.23375 1.23912 1.24409 1.24830 1.25611 1.25783 1.26291 1.27353 1.27729 1.28223 1.29096 1.29458 1.29695 1.30396 1.30558 1.31158 1.31464 1.32216 1.32403 1.32999 1.33705 1.34417 1.34574 1.35250 1.35658 1.36499 1.36905 1.37051 1.37309 1.37945 1.38305 1.38889 1.40053 1.40642 1.41042 1.41754 1.42189 1.42769 1.43334 1.43634 1.44039 1.44405 1.45048 1.45220 1.46012 1.46481 1.47072 1.47384 1.48211 1.48315 1.49716 1.50092 1.50668 1.51112 1.51709 1.52162 1.52821 1.53500 1.53796 1.54602 1.54924 1.55303 1.55611 1.56098 1.56245 1.57143 1.58076 1.58685 1.58840 1.59570 1.59889 1.60635 1.61193 1.61659 1.61943 1.63020 1.63477 1.64148 1.64643 1.66237 1.66345 1.67656 1.68306 1.68722 1.69348 1.69816 1.70193 1.71735 1.72629 1.74274 1.76005 1.76555 1.77274 1.78035 1.78453 1.79210 1.80749 1.82369 1.82830 1.83279 1.83819 1.85978 1.87025 1.87249 1.89152 1.89827 1.90897 1.92469 1.92942 1.94417 1.96578 1.97200 1.97687 1.99048 2.00589 2.01273 2.02036 2.03879 2.04087 2.05552 2.07944 2.09675 2.10289 2.12792 2.14962 2.15591 2.16018 2.16280 2.16982 2.18393 2.20310 2.21521 2.23151 2.24345 2.24738 2.25205 2.26344 2.26871 2.27346 2.28869 2.29570 2.30907 2.31831 2.33235 2.34160 2.34784 2.35330 2.35623 2.37220 2.37734 2.38841 2.39483 2.41109 2.41256 2.44894 2.48089 2.71686 2.72999 2.74219 2.74348 2.74884 2.76337 2.76640 2.76959 2.77701 2.78489 2.79349 2.79608 2.80219 2.80650 2.81961 2.82578 2.83625 2.84238 2.85197 2.85666 2.87167 2.88256 2.88635 2.88953 2.89665 2.90977 2.91603 2.93769 2.96043 2.96197 2.97826 2.98293 2.98534 2.99350 3.02134 3.05293 3.08242 3.09215 3.12662 3.13338 3.13885 3.15331 3.15672 3.16032 3.16994 3.17419 3.18043 3.18886 3.19425 3.20378 3.21313 3.21580 3.22761 3.23748 3.24095 3.24903 3.25434 3.26326 3.26764 3.27487 3.28771 3.28910 3.29083 3.29914 3.30628 3.31090 3.31356 3.32068 3.32739 3.33664 3.34158 3.34760 3.35552 3.36141 3.36266 3.36998 3.37252 3.38448 3.38837 3.39078 3.39693 3.40127 3.40544 3.40633 3.41417 3.42182 3.42844 3.43244 3.43917 3.44199 3.44504 3.44782 3.45063 3.45973 3.46276 3.46611 3.47293 3.47387 3.47858 3.48180 3.48622 3.49060 3.49473 3.49717 3.50352 3.50874 3.51694 3.51739 3.52002 3.52407 3.53413 3.53547 3.54583 3.54782 3.55572 3.56322 3.56582 3.57148 3.58059 3.58393 3.58766 3.59378 3.59998 3.60804 3.61127 3.61278 3.62033 3.62460 3.63288 3.63802 3.64774 3.65895 3.66870 3.67403 3.68480 3.69501 3.71279 3.72945 3.75237 3.81417 3.82426 3.83542 3.83817 3.85358 3.86672 3.87984 3.88606 3.90642 3.91351 3.92826 3.93038 3.94314 3.96334 3.99840 4.00499 4.01125 4.01287 4.01486 4.02253 4.02552 4.02889 4.03943 4.04803 4.05299 4.06853 4.08810 4.10751 4.11975 4.12338 4.12569 4.13127 4.13980 4.14388 4.15245 4.15910 4.17003 4.17536 4.17918 4.18397 4.19164 4.19859 4.20437 4.20722 4.21188 4.21467 4.22143 4.22754 4.23805 4.24213 4.25108 4.25846 4.26619 4.26862 4.29065 4.29403 4.29926 4.30258 4.30924 4.32156 4.32964 4.33669 4.35002 4.36111 4.36880 4.37422 4.38348 4.38915 4.40322 4.40934 4.41167 4.42388 4.43058 4.43894 4.44471 4.45294 4.46485 4.47255 4.48185 4.49521 4.53653 4.64282 4.64619 4.65255 4.65513 4.65927 4.66366 4.67366 4.70463 4.72243 4.73463 4.74035 4.77101 4.77612 4.78526 4.79330 4.80363 4.81280 4.82532 4.83405 4.85377 4.85658 4.86302 4.86725 4.87815 4.88016 4.88665 4.90237 4.90551 4.91053 4.91603 4.92363 4.92889 4.94424 4.94865 4.95988 4.96661 4.97570 4.98109 5.00352 5.02290 5.02789 5.03218 5.03282 5.03439 5.03515 5.03922 5.06227 5.07117 5.07744 5.08690 5.09127 5.09608 5.10720 5.14029 5.16447 5.16845 5.17953 5.18410 5.19191 5.19326 5.19700 5.20349 5.21304 5.21896 5.22188 5.23016 5.23512 5.23934 5.25096 5.25599 5.26263 5.27578 5.27678 5.28043 5.28360 5.28518 5.29259 5.29627 5.30598 5.30786 5.31267 5.31346 5.31708 5.32773 5.33479 5.33894 5.34211 5.34682 5.34816 5.35176 5.35576 5.36069 5.36374 5.36645 5.37482 5.37905 5.37929 5.38607 5.38742 5.39375 5.39522 5.40004 5.40082 5.40511 5.40891 5.41347 5.41678 5.42431 5.43017 5.43650 5.43975 5.44108 5.44819 5.45565 5.46339 5.46648 5.47235 5.48174 5.48275 5.49132 5.49580 5.49848 5.50312 5.50379 5.51084 5.51359 5.51687 5.52553 5.53345 5.53797 5.54400 5.55455 5.55886 5.56204 5.57093 5.57550 5.57757 5.57966 5.58143 5.58195 5.58706 5.59052 5.59261 5.59777 5.60113 5.60340 5.60444 5.60590 5.60723 5.61077 5.61658 5.61977 5.62386 5.62727 5.62928 5.63752 5.63807 5.64917 5.65275 5.66561 5.67438 5.67736 5.68037 5.68970 5.69327 5.70231 5.70822 5.71599 5.72064 5.72833 5.73872 5.74890 5.76179 5.76616 5.77212 5.78123 5.78703 5.79844 5.80457 5.82049 5.83219 5.83622 5.85364 5.88189 5.88933 5.90193 5.92840 5.93994 5.94445 5.95675 5.96349 5.96895 5.97954 5.98774 5.99547 6.00859 6.01942 6.02399 6.04802 6.10302 6.94390 6.95049 6.95551 6.96265 6.96570 6.96916 6.97658 6.98137 6.98873 6.99083 6.99741 7.00120 7.00545 7.01129 7.01599 7.01896 7.02377 7.02757 7.02905 7.03468 7.04757 7.04796 7.05086 7.06051 7.06682 7.07078 7.07656 7.08124 7.09605 7.10080 7.11275 7.11450 7.12185 7.13096 7.13574 7.14877 7.17153 7.17718 7.17980 7.21515 14.36101 14.37230 14.37776 14.38075 14.38211 14.38520 14.38621 14.38794 14.39357 14.39471 14.39560 14.39816 14.39962 14.40189 14.40265 14.40358 14.40635 14.40762 14.40964 14.41108 14.41271 14.41517 14.41840 14.41986 14.42079 14.42621 14.42794 14.42913 14.43215 14.43598 14.43882 14.44123 14.44673 14.45022 14.45215 14.45492 14.45717 14.45965 14.46164 14.46704 14.47353 14.47375 14.47687 14.48055 14.48652 14.49172 14.49761 14.50166 14.51103 14.51140 14.51654 14.52495 14.53196 14.53722 14.55061 14.56447 14.57237 14.57704 14.58426 14.62266 14.66040 14.67844 14.68316 14.68542 14.68682 14.68850 14.69010 14.69300 14.69897 14.70201 14.70444 14.70552 14.71203 14.71270 14.71848 14.72032 14.73274 14.74173 14.76337 14.83106 15.05456 15.06027 15.06171 15.06249 15.06388 15.06918 15.07156 15.07329 15.07757 15.08152 15.08303 15.08338 15.08571 15.08680 15.08869 15.09030 15.09187 15.10323 15.11745 15.14857 50.02019 50.02171 50.03024 50.03135 50.03194 50.04234 50.04530 50.04730 50.05402 50.06240 50.06333 50.07093 50.07940 50.08381 50.10953 50.11395 50.12350 50.12588 50.14585 50.19698</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O H H H H H O H O H H H O H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.885942 0.442871 0.441065 0.421881 0.418700 0.413092 -0.790496 0.508565 -1.007936 0.450870 0.292119 0.571106 -0.885501 0.452418 -0.837468 0.412147 -0.831706 0.415205 -0.780236 0.478126 0.289613 -1.095277 0.539099 0.577301 -0.815054 0.292910 0.514317 -0.803533 0.439891 0.344645 -0.765412 0.306666 0.451908 -0.794342 0.499772 0.292936 -0.876910 0.427178 0.447023 -0.811036 0.406427 0.413582 -0.935245 0.463684 0.427548 -0.802759 0.501596 0.305966 -0.767247 0.460181 0.305311 -0.906058 0.436970 0.466378 -0.799841 0.299771 0.491968 -0.952500 0.590573 0.433118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3744 4.0717 -4.6822</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3554</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.3535 -160.6392 -133.0493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.6494 14.7175 -3.5876</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3271 -17.9585 9.6314 -21.6494 14.7175 -3.5876</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.1133 180.4292 -96.4474 -53.2198 -0.7957 35.3441 84.5211 -47.4917 -66.6600 -75.0679</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3963.0688 -3887.3188 -2645.3692 -349.7556 93.2224 -302.5785 -109.3874 150.8126 45.2224 -1515.4573 -1590.2963 -1178.1414 -49.4283 128.1031 0.1140</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1040">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="100">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON19</scalar>
                           <formula concise="H 40.0 O 20.0" formalCharge="0">
                              <atomArray count="40.0 20.0" elementType="H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">LAMSABHI</scalar>
                           <scalar dataType="xsd:string">14-Feb-2024</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point 20H2O/ CONF44 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1529.7019784</scalar>
                           <scalar dataType="xsd:string">RMSD=2.781e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.0015534,1.9013689,-1.2781496</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-17.0996049,-5.7116891,22.8112941,9.7843006,-1.1672107,0.2691191</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(H40O20)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7235858454</scalar>
                           <scalar dataType="xsd:string">-2.5281467967</scalar>
                           <scalar dataType="xsd:string">-1.6310369539</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1254093433</scalar>
                           <scalar dataType="xsd:string">-2.559548089</scalar>
                           <scalar dataType="xsd:string">-2.123678756</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.3610544848</scalar>
                           <scalar dataType="xsd:string">-2.1104970454</scalar>
                           <scalar dataType="xsd:string">-2.2494543474</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6350902585</scalar>
                           <scalar dataType="xsd:string">-0.452499565</scalar>
                           <scalar dataType="xsd:string">-3.8750942968</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3294054456</scalar>
                           <scalar dataType="xsd:string">0.467550091</scalar>
                           <scalar dataType="xsd:string">1.9740078107</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6237056129</scalar>
                           <scalar dataType="xsd:string">-3.3596464809</scalar>
                           <scalar dataType="xsd:string">-0.0042918519</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.3085823454</scalar>
                           <scalar dataType="xsd:string">-1.1010011781</scalar>
                           <scalar dataType="xsd:string">-3.3962948624</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9840768086</scalar>
                           <scalar dataType="xsd:string">-0.5871722715</scalar>
                           <scalar dataType="xsd:string">-2.8898395938</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.9614253512</scalar>
                           <scalar dataType="xsd:string">1.3225486487</scalar>
                           <scalar dataType="xsd:string">-1.8575946004</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.7346785541</scalar>
                           <scalar dataType="xsd:string">0.904715836</scalar>
                           <scalar dataType="xsd:string">-2.7194622715</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.7976021796</scalar>
                           <scalar dataType="xsd:string">-1.5943178031</scalar>
                           <scalar dataType="xsd:string">-4.0663455254</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.4845407667</scalar>
                           <scalar dataType="xsd:string">0.7630743181</scalar>
                           <scalar dataType="xsd:string">-1.1954010748</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.061840571</scalar>
                           <scalar dataType="xsd:string">1.0828854266</scalar>
                           <scalar dataType="xsd:string">1.7742178833</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.2381282797</scalar>
                           <scalar dataType="xsd:string">0.9701629438</scalar>
                           <scalar dataType="xsd:string">0.8167420412</scalar>
                        </list>
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